Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_water.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_water.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-3693.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= 3695. 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 2-Jan-2024 ****************************************** %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=water) ---------------------------------------------------------------------- 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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/7=1,14=-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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01054 SCF Done: E(RwB97XD) = -1794.99729631 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09406 -24.85282 -24.84267 -19.27776 -14.54681 Alpha occ. eigenvalues -- -14.48157 -14.47481 -14.46569 -14.44938 -10.39718 Alpha occ. eigenvalues -- -10.39329 -10.38833 -10.38689 -10.36948 -10.35683 Alpha occ. eigenvalues -- -10.35620 -10.35429 -10.35103 -10.34811 -10.34540 Alpha occ. eigenvalues -- -10.33982 -10.33329 -10.33268 -10.33142 -10.33093 Alpha occ. eigenvalues -- -10.32374 -10.32355 -10.32125 -10.32088 -10.31792 Alpha occ. eigenvalues -- -10.29590 -8.11365 -6.06273 -6.05900 -6.05599 Alpha occ. eigenvalues -- -1.33805 -1.33349 -1.19119 -1.14691 -1.09061 Alpha occ. eigenvalues -- -1.02076 -1.01303 -0.98667 -0.98483 -0.95052 Alpha occ. eigenvalues -- -0.93041 -0.91649 -0.90445 -0.88071 -0.87010 Alpha occ. eigenvalues -- -0.85986 -0.84301 -0.83367 -0.77523 -0.75983 Alpha occ. eigenvalues -- -0.74401 -0.73184 -0.72626 -0.72353 -0.70291 Alpha occ. eigenvalues -- -0.69188 -0.68755 -0.65742 -0.65622 -0.63831 Alpha occ. eigenvalues -- -0.63256 -0.63019 -0.61543 -0.60945 -0.59509 Alpha occ. eigenvalues -- -0.58351 -0.57361 -0.57059 -0.56263 -0.55904 Alpha occ. eigenvalues -- -0.55237 -0.55052 -0.53983 -0.53388 -0.53274 Alpha occ. eigenvalues -- -0.52511 -0.52283 -0.52131 -0.51362 -0.51259 Alpha occ. eigenvalues -- -0.50525 -0.49778 -0.49354 -0.48731 -0.47296 Alpha occ. eigenvalues -- -0.47020 -0.46730 -0.46459 -0.45765 -0.45352 Alpha occ. eigenvalues -- -0.44746 -0.44671 -0.44253 -0.43131 -0.42680 Alpha occ. eigenvalues -- -0.42331 -0.42140 -0.38718 -0.38225 -0.37449 Alpha occ. eigenvalues -- -0.37092 -0.36827 -0.36670 -0.35112 -0.34506 Alpha occ. eigenvalues -- -0.34249 -0.32129 -0.30757 Alpha virt. eigenvalues -- -0.00241 0.03333 0.04454 0.05109 0.06444 Alpha virt. eigenvalues -- 0.07882 0.08356 0.10387 0.10594 0.12648 Alpha virt. eigenvalues -- 0.15410 0.16271 0.17382 0.17659 0.18096 Alpha virt. eigenvalues -- 0.19405 0.20142 0.20871 0.20979 0.21756 Alpha virt. eigenvalues -- 0.22527 0.22737 0.23130 0.23582 0.24542 Alpha virt. eigenvalues -- 0.24683 0.24834 0.25437 0.25636 0.25871 Alpha virt. eigenvalues -- 0.26251 0.27037 0.27386 0.28072 0.28955 Alpha virt. eigenvalues -- 0.29962 0.30318 0.30709 0.31282 0.32145 Alpha virt. eigenvalues -- 0.32465 0.33393 0.34118 0.34453 0.35676 Alpha virt. eigenvalues -- 0.36272 0.37475 0.37875 0.38104 0.39239 Alpha virt. eigenvalues -- 0.40295 0.40567 0.41681 0.42555 0.44063 Alpha virt. eigenvalues -- 0.44651 0.46478 0.46897 0.47409 0.48070 Alpha virt. eigenvalues -- 0.50892 0.51431 0.52448 0.54177 0.55473 Alpha virt. eigenvalues -- 0.56672 0.57116 0.57643 0.58278 0.59008 Alpha virt. eigenvalues -- 0.59537 0.60560 0.60832 0.60963 0.61819 Alpha virt. eigenvalues -- 0.61917 0.62688 0.62769 0.63677 0.64129 Alpha virt. eigenvalues -- 0.64445 0.64978 0.65358 0.65975 0.66123 Alpha virt. eigenvalues -- 0.66352 0.66589 0.66872 0.67442 0.67586 Alpha virt. eigenvalues -- 0.68005 0.68540 0.68933 0.69742 0.70185 Alpha virt. eigenvalues -- 0.71304 0.71503 0.72723 0.72956 0.73260 Alpha virt. eigenvalues -- 0.73612 0.74343 0.74612 0.75489 0.76616 Alpha virt. eigenvalues -- 0.77971 0.78093 0.78463 0.79692 0.80247 Alpha virt. eigenvalues -- 0.80718 0.81611 0.82145 0.83192 0.84671 Alpha virt. eigenvalues -- 0.84891 0.85647 0.86102 0.86436 0.86805 Alpha virt. eigenvalues -- 0.87232 0.87515 0.87979 0.88478 0.89315 Alpha virt. eigenvalues -- 0.89996 0.90207 0.90486 0.90893 0.91697 Alpha virt. eigenvalues -- 0.91897 0.92458 0.92849 0.93439 0.94231 Alpha virt. eigenvalues -- 0.94686 0.94987 0.95989 0.96254 0.96572 Alpha virt. eigenvalues -- 0.97152 0.97565 0.98266 0.98867 0.99768 Alpha virt. eigenvalues -- 1.00330 1.00534 1.01678 1.02258 1.02478 Alpha virt. eigenvalues -- 1.03713 1.04304 1.04503 1.06066 1.07053 Alpha virt. eigenvalues -- 1.07809 1.08819 1.09723 1.09952 1.10476 Alpha virt. eigenvalues -- 1.12072 1.13461 1.14662 1.16193 1.18013 Alpha virt. eigenvalues -- 1.18353 1.18774 1.19188 1.19832 1.21200 Alpha virt. eigenvalues -- 1.21725 1.23285 1.24472 1.25216 1.26008 Alpha virt. eigenvalues -- 1.26843 1.27798 1.28435 1.28870 1.30116 Alpha virt. eigenvalues -- 1.30688 1.31517 1.32775 1.34630 1.35257 Alpha virt. eigenvalues -- 1.36236 1.37132 1.37320 1.38894 1.39102 Alpha virt. eigenvalues -- 1.41040 1.41510 1.42609 1.43302 1.43978 Alpha virt. eigenvalues -- 1.44549 1.44932 1.45305 1.45896 1.46074 Alpha virt. eigenvalues -- 1.46537 1.47343 1.48666 1.49039 1.50394 Alpha virt. eigenvalues -- 1.51140 1.51441 1.52251 1.53756 1.55063 Alpha virt. eigenvalues -- 1.55164 1.56566 1.57688 1.58284 1.58475 Alpha virt. eigenvalues -- 1.59326 1.59864 1.60518 1.61912 1.62508 Alpha virt. eigenvalues -- 1.63654 1.65321 1.67769 1.68728 1.70729 Alpha virt. eigenvalues -- 1.71992 1.74584 1.75454 1.76224 1.77700 Alpha virt. eigenvalues -- 1.78130 1.81888 1.83329 1.83583 1.84353 Alpha virt. eigenvalues -- 1.84942 1.85468 1.86450 1.87335 1.88213 Alpha virt. eigenvalues -- 1.88383 1.88793 1.90046 1.90456 1.91384 Alpha virt. eigenvalues -- 1.91709 1.92563 1.93511 1.94426 1.95247 Alpha virt. eigenvalues -- 1.95594 1.96718 1.97073 1.98177 1.99159 Alpha virt. eigenvalues -- 2.00070 2.00481 2.01029 2.01706 2.01885 Alpha virt. eigenvalues -- 2.02589 2.02762 2.03253 2.03917 2.04626 Alpha virt. eigenvalues -- 2.04824 2.05290 2.05648 2.06660 2.07121 Alpha virt. eigenvalues -- 2.08813 2.09325 2.10213 2.11558 2.13459 Alpha virt. eigenvalues -- 2.13742 2.14678 2.15109 2.15718 2.16364 Alpha virt. eigenvalues -- 2.17786 2.18384 2.18529 2.19575 2.19829 Alpha virt. eigenvalues -- 2.20349 2.22042 2.22904 2.23892 2.24423 Alpha virt. eigenvalues -- 2.25233 2.26420 2.29464 2.30971 2.31024 Alpha virt. eigenvalues -- 2.31538 2.32551 2.33424 2.35104 2.35174 Alpha virt. eigenvalues -- 2.36058 2.36324 2.37118 2.37827 2.38464 Alpha virt. eigenvalues -- 2.39179 2.40552 2.40882 2.41493 2.42049 Alpha virt. eigenvalues -- 2.43543 2.43628 2.44450 2.45070 2.45747 Alpha virt. eigenvalues -- 2.47819 2.48155 2.48799 2.48998 2.49845 Alpha virt. eigenvalues -- 2.50122 2.51951 2.52964 2.53219 2.54343 Alpha virt. eigenvalues -- 2.55949 2.57184 2.57486 2.58037 2.58641 Alpha virt. eigenvalues -- 2.59276 2.59895 2.60640 2.61435 2.62509 Alpha virt. eigenvalues -- 2.64209 2.65496 2.65995 2.66235 2.67316 Alpha virt. eigenvalues -- 2.67491 2.68304 2.69829 2.70818 2.71389 Alpha virt. eigenvalues -- 2.71979 2.73055 2.73713 2.74219 2.74408 Alpha virt. eigenvalues -- 2.75049 2.77433 2.77804 2.78937 2.79105 Alpha virt. eigenvalues -- 2.80561 2.81782 2.83353 2.83972 2.84229 Alpha virt. eigenvalues -- 2.86068 2.86234 2.88435 2.89932 2.90567 Alpha virt. eigenvalues -- 2.91700 2.91896 2.93484 2.94789 2.96862 Alpha virt. eigenvalues -- 2.98152 2.99726 3.00480 3.01768 3.03100 Alpha virt. eigenvalues -- 3.04705 3.05827 3.10860 3.12650 3.14125 Alpha virt. eigenvalues -- 3.14789 3.15512 3.16927 3.17778 3.21821 Alpha virt. eigenvalues -- 3.23212 3.25968 3.26489 3.27884 3.30164 Alpha virt. eigenvalues -- 3.32156 3.33971 3.34771 3.38377 3.42060 Alpha virt. eigenvalues -- 3.44837 3.45500 3.47334 3.48389 3.54839 Alpha virt. eigenvalues -- 3.55920 3.56863 3.57327 3.58054 3.60300 Alpha virt. eigenvalues -- 3.61535 3.65822 3.67278 3.85951 3.88196 Alpha virt. eigenvalues -- 3.92710 4.04167 4.12119 4.14233 4.14835 Alpha virt. eigenvalues -- 4.18616 4.20119 4.21770 4.23956 4.24481 Alpha virt. eigenvalues -- 4.27150 4.31202 4.34303 4.35279 4.39346 Alpha virt. eigenvalues -- 4.42456 4.47079 4.49366 4.51234 4.52737 Alpha virt. eigenvalues -- 4.54505 4.56125 4.61738 4.72364 4.73087 Alpha virt. eigenvalues -- 4.77267 4.84258 4.95311 4.99710 5.40607 Alpha virt. eigenvalues -- 5.84746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.287506 -0.000069 0.000000 -0.000344 -0.000012 -0.000003 2 F -0.000069 9.103592 0.000000 0.000018 -0.000052 -0.000001 3 F 0.000000 0.000000 9.096922 0.000000 0.000000 0.000000 4 O -0.000344 0.000018 0.000000 8.234853 -0.002383 0.002847 5 N -0.000012 -0.000052 0.000000 -0.002383 6.704970 0.296017 6 N -0.000003 -0.000001 0.000000 0.002847 0.296017 6.770029 7 N 0.000000 0.000000 0.000000 -0.000075 -0.077627 -0.069618 8 N -0.082366 0.000000 0.000000 -0.015491 0.000005 -0.000042 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000354 -0.121695 0.485660 11 C 0.000000 0.000033 -0.000001 0.000915 0.390471 -0.105124 12 C 0.001322 -0.006242 0.000000 -0.057750 0.241319 -0.050452 13 C 0.001275 0.002468 -0.000031 0.231660 -0.052884 -0.002299 14 C -0.053835 -0.007713 0.000000 -0.048155 0.003837 -0.000003 15 C 0.000399 -0.000111 0.000000 -0.005212 -0.000090 0.000000 16 C 0.323279 0.000280 0.000000 -0.009093 0.000048 -0.000040 17 C 0.312819 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078295 0.000000 0.000000 0.000447 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003355 0.000000 0.000000 0.000080 0.000000 -0.000003 21 C 0.000195 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000015 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000188 -0.061168 0.003471 -0.052300 -0.004201 0.000061 27 C 0.000003 0.002726 -0.037168 -0.007181 0.000615 0.000027 28 C 0.000000 -0.000072 0.284634 0.000828 -0.000016 0.000001 29 C 0.000000 0.002875 -0.042350 -0.000004 0.000017 0.000000 30 C -0.000001 -0.042457 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.281195 0.000107 0.002824 -0.001059 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.004939 -0.045354 33 H 0.000000 -0.000116 -0.000001 0.000033 -0.041287 0.002848 34 H 0.000827 0.000001 0.000000 0.290057 -0.000712 0.002772 35 H -0.002099 0.016097 0.000000 0.003265 0.000002 -0.000002 36 H -0.026308 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000038 0.000000 0.000000 0.000091 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000817 0.015497 -0.000047 0.000010 42 H 0.000000 -0.000016 -0.001007 0.000000 0.000000 0.000000 43 H 0.000000 -0.000088 -0.000015 0.000000 0.000000 0.000000 44 H 0.000119 0.013743 0.000000 0.003110 -0.032241 0.002643 45 H -0.000973 0.000121 0.000000 -0.002156 -0.033893 0.005071 46 H 0.000127 -0.000005 0.000000 0.011494 -0.000002 0.000000 47 H 0.002347 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000210 0.000061 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082366 0.000000 0.000000 0.000000 0.001322 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006242 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000075 -0.015491 0.000000 0.000354 0.000915 -0.057750 5 N -0.077627 0.000005 0.000000 -0.121695 0.390471 0.241319 6 N -0.069618 -0.000042 0.000000 0.485660 -0.105124 -0.050452 7 N 6.749500 0.000000 0.000000 0.461488 0.516954 0.005610 8 N 0.000000 6.926673 0.000000 0.000000 -0.000003 -0.005881 9 N 0.000000 0.000000 6.694555 0.000000 0.000000 0.000000 10 C 0.461488 0.000000 0.000000 4.701623 -0.124400 0.007941 11 C 0.516954 -0.000003 0.000000 -0.124400 4.689029 -0.035962 12 C 0.005610 -0.005881 0.000000 0.007941 -0.035962 5.046315 13 C 0.000074 -0.002381 0.000000 0.000256 -0.004582 0.341406 14 C 0.000000 -0.060437 0.000000 0.000005 0.000140 -0.068126 15 C 0.000000 -0.004141 0.000000 0.000000 -0.000001 0.004821 16 C 0.000000 0.424733 0.000000 0.000001 -0.000009 -0.007252 17 C 0.000000 -0.103164 0.000000 0.000000 0.000000 -0.000081 18 C 0.000000 0.432744 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 0.518296 -0.018809 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.018809 0.515781 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.546724 -0.025723 -0.025016 47 H 0.000000 -0.000001 -0.000002 -0.025723 0.548537 -0.025089 48 H -0.000001 -0.000005 -0.000002 -0.025016 -0.025089 0.548135 Mulliken charges: 1 1 S 0.311075 2 F -0.305086 3 F -0.306956 4 O -0.598233 5 N -0.274042 6 N -0.295029 7 N -0.519483 8 N -0.516688 9 N -0.517522 10 C 0.178253 11 C 0.267225 12 C -0.105964 13 C 0.265143 14 C -0.153475 15 C -0.356764 16 C 0.071163 17 C -0.385688 18 C 0.258144 19 C 0.269565 20 C 0.073039 21 C -0.158206 22 C -0.120321 23 C 0.044833 24 C -0.117732 25 C -0.148374 26 C -0.037641 27 C -0.191864 28 C 0.361483 29 C -0.189780 30 C -0.180853 31 C 0.325755 32 H 0.164357 33 H 0.186676 34 H 0.348964 35 H 0.159253 36 H 0.207729 37 H 0.161132 38 H 0.176509 39 H 0.175452 40 H 0.165008 41 H 0.175626 42 H 0.173897 43 H 0.177186 44 H 0.177067 45 H 0.173964 46 H 0.144930 47 H 0.143616 48 H 0.142655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.311075 2 F -0.305086 3 F -0.306956 4 O -0.249269 5 N -0.274042 6 N -0.295029 7 N -0.519483 8 N -0.516688 9 N -0.517522 10 C 0.342610 11 C 0.453901 12 C 0.245067 13 C 0.265143 14 C 0.005778 15 C 0.074437 16 C 0.071163 17 C -0.177959 18 C 0.258144 19 C 0.269565 20 C 0.073039 21 C 0.002926 22 C 0.056188 23 C 0.044833 24 C 0.057720 25 C 0.016634 26 C -0.037641 27 C -0.016238 28 C 0.361483 29 C -0.015883 30 C -0.003666 31 C 0.325755 Electronic spatial extent (au): = 99839.6357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0811 Y= 0.8698 Z= -3.0777 Tot= 11.5334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1703 YY= -188.2087 ZZ= -229.1015 XY= -90.9059 XZ= -84.0063 YZ= -6.3967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3232 YY= 17.2848 ZZ= -23.6080 XY= -90.9059 XZ= -84.0063 YZ= -6.3967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.6251 YYY= -4944.1687 ZZZ= -3842.1426 XYY= -942.5102 XXY= -1663.5294 XXZ= -1199.3723 XZZ= -944.2966 YZZ= -1534.3446 YYZ= -1176.1795 XYZ= -524.8572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4094.8617 YYYY= -90772.4442 ZZZZ= -57980.4871 XXXY= -2160.7910 XXXZ= -2761.7898 YYYX= -11021.4355 YYYZ= -26583.7812 ZZZX= -11875.6802 ZZZY= -23558.7678 XXYY= -15969.7907 XXZZ= -10760.0023 YYZZ= -21282.0372 XXYZ= -8371.9316 YYXZ= -4644.8286 ZZXY= -5115.6627 N-N= 3.126861150996D+03 E-N=-1.045432662677D+04 KE= 1.781681758288D+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 0.001064687 -0.000600377 0.000565623 2 9 0.001564370 -0.000478562 -0.000732385 3 9 0.003291913 -0.000903693 -0.001722993 4 8 0.003645402 0.000123802 0.000816860 5 7 0.001440062 0.002076734 -0.002314959 6 7 0.000780510 0.001464830 -0.001413842 7 7 0.002995645 0.000092296 0.001278630 8 7 0.002301081 0.000138555 -0.000652803 9 7 0.001237548 -0.000627340 0.001026702 10 6 0.002929806 0.000143753 0.001803256 11 6 -0.005756411 -0.002851633 -0.000079377 12 6 -0.003052343 -0.001026784 -0.000134314 13 6 -0.002424208 0.000717544 -0.000960646 14 6 -0.000053851 0.000482174 0.000115344 15 6 0.000197646 0.000228049 -0.000172765 16 6 -0.001959908 0.000510168 0.000318172 17 6 -0.000165678 -0.000057626 -0.000105095 18 6 -0.000563267 0.000335498 -0.000132605 19 6 -0.001798090 0.000979903 -0.001670679 20 6 -0.000383991 0.000016954 -0.000275952 21 6 -0.000865605 0.000643672 0.000969872 22 6 -0.000157202 -0.000043433 0.001661498 23 6 -0.000340928 0.000182536 -0.000238249 24 6 0.001773713 -0.000684964 -0.000829422 25 6 0.000561758 -0.000105621 -0.000362165 26 6 -0.000199119 0.000232009 0.000567216 27 6 0.000679476 0.000229832 -0.000442704 28 6 -0.003935792 0.000990525 0.002278066 29 6 0.000502729 -0.000091961 -0.000389750 30 6 -0.000182618 0.000048434 -0.000046732 31 6 -0.001178447 0.000370223 0.000496189 32 1 0.000411201 0.000032320 0.000262345 33 1 -0.000290222 -0.000000217 0.000428007 34 1 -0.001768872 -0.001608561 0.000688862 35 1 0.000390897 -0.000402856 0.000171518 36 1 -0.000401457 0.000228128 0.000037680 37 1 0.000257821 -0.000412600 0.000195352 38 1 -0.000590919 0.000246039 -0.000166263 39 1 -0.000165386 0.000029417 -0.000501212 40 1 0.000376483 -0.000325602 0.000104436 41 1 -0.000033884 -0.000249672 -0.000475414 42 1 -0.000413699 0.000164970 -0.000049131 43 1 0.000271055 -0.000016448 -0.000213553 44 1 0.000593008 -0.000308231 0.000614319 45 1 -0.000542548 0.000196404 -0.000356799 46 1 -0.000024994 -0.000453619 0.000082295 47 1 0.000236610 0.000387384 0.000034986 48 1 -0.000253980 -0.000042352 -0.000077421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005756411 RMS 0.001173559 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 0.004942922 RMS 0.000746532 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00299 0.00420 0.00687 Eigenvalues --- 0.01101 0.01121 0.01243 0.01447 0.01607 Eigenvalues --- 0.01607 0.01690 0.01701 0.01711 0.01796 Eigenvalues --- 0.02024 0.02105 0.02108 0.02157 0.02163 Eigenvalues --- 0.02181 0.02192 0.02192 0.02206 0.02217 Eigenvalues --- 0.02220 0.02221 0.02231 0.02244 0.02251 Eigenvalues --- 0.02261 0.02262 0.02273 0.02278 0.02375 Eigenvalues --- 0.02459 0.02521 0.02554 0.04005 0.04290 Eigenvalues --- 0.04668 0.04993 0.05389 0.05576 0.05637 Eigenvalues --- 0.05799 0.05925 0.07321 0.09478 0.12797 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16294 Eigenvalues --- 0.16635 0.17302 0.17830 0.22000 0.22012 Eigenvalues --- 0.22381 0.22970 0.23132 0.23499 0.23683 Eigenvalues --- 0.23963 0.24000 0.24599 0.24917 0.24979 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.26448 0.27321 0.28940 Eigenvalues --- 0.29783 0.31122 0.31755 0.32951 0.34476 Eigenvalues --- 0.34490 0.34542 0.34626 0.34652 0.34715 Eigenvalues --- 0.35191 0.35407 0.35503 0.35505 0.35556 Eigenvalues --- 0.35568 0.35611 0.35795 0.35897 0.35958 Eigenvalues --- 0.36045 0.39159 0.40084 0.41988 0.42571 Eigenvalues --- 0.42993 0.43294 0.45602 0.45830 0.45838 Eigenvalues --- 0.46809 0.46874 0.46939 0.47120 0.47504 Eigenvalues --- 0.47919 0.48061 0.48246 0.49598 0.51788 Eigenvalues --- 0.53203 0.53599 0.54052 0.57261 0.58630 Eigenvalues --- 0.62002 0.64055 1.28359 RFO step: Lambda=-8.72444416D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05761537 RMS(Int)= 0.00070821 Iteration 2 RMS(Cart)= 0.00121435 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00059 0.00000 -0.00189 -0.00189 3.28010 R2 3.24919 -0.00083 0.00000 -0.00263 -0.00263 3.24656 R3 2.56398 -0.00178 0.00000 -0.00331 -0.00331 2.56067 R4 2.53176 0.00381 0.00000 0.00664 0.00664 2.53840 R5 2.64582 0.00262 0.00000 0.00573 0.00573 2.65155 R6 1.83465 0.00145 0.00000 0.00272 0.00272 1.83736 R7 2.55406 0.00184 0.00000 0.00301 0.00301 2.55707 R8 2.54686 -0.00307 0.00000 -0.00575 -0.00576 2.54110 R9 2.72712 0.00265 0.00000 0.00675 0.00675 2.73387 R10 2.49337 0.00033 0.00000 0.00058 0.00058 2.49396 R11 2.56884 0.00018 0.00000 0.00069 0.00069 2.56954 R12 2.48905 0.00494 0.00000 0.00803 0.00803 2.49708 R13 2.45895 0.00090 0.00000 0.00142 0.00142 2.46037 R14 2.60627 0.00053 0.00000 0.00117 0.00117 2.60744 R15 2.19046 0.00172 0.00000 0.00134 0.00134 2.19180 R16 2.04147 0.00049 0.00000 0.00135 0.00135 2.04282 R17 2.04243 -0.00015 0.00000 -0.00043 -0.00043 2.04201 R18 2.93646 -0.00009 0.00000 -0.00033 -0.00033 2.93613 R19 2.06243 -0.00078 0.00000 -0.00226 -0.00226 2.06017 R20 2.06140 -0.00034 0.00000 -0.00096 -0.00096 2.06043 R21 2.95663 -0.00092 0.00000 -0.00346 -0.00346 2.95317 R22 2.88398 0.00081 0.00000 0.00272 0.00272 2.88669 R23 2.90128 -0.00002 0.00000 -0.00006 -0.00006 2.90123 R24 2.84594 -0.00020 0.00000 -0.00062 -0.00062 2.84532 R25 2.06534 -0.00058 0.00000 -0.00167 -0.00167 2.06367 R26 2.06286 0.00024 0.00000 0.00070 0.00070 2.06355 R27 2.06510 -0.00040 0.00000 -0.00117 -0.00117 2.06393 R28 2.06424 0.00006 0.00000 0.00017 0.00017 2.06442 R29 2.58114 0.00022 0.00000 0.00040 0.00040 2.58154 R30 2.04012 0.00019 0.00000 0.00053 0.00053 2.04065 R31 2.78666 -0.00008 0.00000 -0.00021 -0.00021 2.78644 R32 2.71440 -0.00092 0.00000 -0.00228 -0.00228 2.71211 R33 2.64389 0.00118 0.00000 0.00258 0.00258 2.64647 R34 2.64309 0.00136 0.00000 0.00296 0.00296 2.64605 R35 2.61818 -0.00017 0.00000 -0.00035 -0.00035 2.61782 R36 2.05020 -0.00031 0.00000 -0.00086 -0.00086 2.04933 R37 2.64339 0.00115 0.00000 0.00251 0.00251 2.64590 R38 2.04863 -0.00007 0.00000 -0.00020 -0.00020 2.04843 R39 2.64239 0.00093 0.00000 0.00202 0.00202 2.64441 R40 2.61935 -0.00032 0.00000 -0.00068 -0.00068 2.61866 R41 2.04866 0.00003 0.00000 0.00009 0.00009 2.04875 R42 2.04781 -0.00005 0.00000 -0.00013 -0.00013 2.04767 R43 2.63299 0.00071 0.00000 0.00154 0.00155 2.63454 R44 2.63539 0.00013 0.00000 0.00032 0.00032 2.63571 R45 2.61883 -0.00017 0.00000 -0.00036 -0.00036 2.61848 R46 2.04404 -0.00007 0.00000 -0.00021 -0.00021 2.04383 R47 2.61830 -0.00013 0.00000 -0.00031 -0.00031 2.61799 R48 2.62728 -0.00023 0.00000 -0.00052 -0.00052 2.62676 R49 2.04695 0.00005 0.00000 0.00015 0.00015 2.04710 R50 2.61533 0.00033 0.00000 0.00069 0.00069 2.61602 R51 2.04763 -0.00013 0.00000 -0.00036 -0.00036 2.04726 A1 1.56145 0.00034 0.00000 0.00082 0.00083 1.56228 A2 1.87134 -0.00167 0.00000 -0.01041 -0.01041 1.86094 A3 1.91273 -0.00054 0.00000 -0.00299 -0.00299 1.90974 A4 2.10222 0.00180 0.00000 0.00768 0.00768 2.10990 A5 2.26537 -0.00126 0.00000 -0.00456 -0.00455 2.26081 A6 1.78472 0.00243 0.00000 0.00904 0.00904 1.79376 A7 1.78436 0.00099 0.00000 0.00586 0.00585 1.79022 A8 1.95936 -0.00104 0.00000 -0.00360 -0.00359 1.95576 A9 2.01332 -0.00250 0.00000 -0.01031 -0.01030 2.00302 A10 2.12115 0.00123 0.00000 0.00506 0.00506 2.12621 A11 2.14869 0.00126 0.00000 0.00525 0.00525 2.15394 A12 1.92959 -0.00038 0.00000 -0.00156 -0.00157 1.92802 A13 2.14378 -0.00015 0.00000 -0.00136 -0.00136 2.14242 A14 2.20981 0.00053 0.00000 0.00292 0.00292 2.21273 A15 1.95475 -0.00101 0.00000 -0.00407 -0.00407 1.95068 A16 1.91005 -0.00015 0.00000 -0.00369 -0.00368 1.90636 A17 1.85274 0.00084 0.00000 0.00748 0.00748 1.86022 A18 1.92627 0.00074 0.00000 0.00344 0.00344 1.92971 A19 1.91850 -0.00001 0.00000 0.00055 0.00056 1.91906 A20 1.89951 -0.00042 0.00000 -0.00369 -0.00368 1.89582 A21 1.91925 -0.00003 0.00000 -0.00423 -0.00429 1.91496 A22 1.92851 -0.00069 0.00000 -0.00816 -0.00821 1.92030 A23 1.86480 0.00052 0.00000 0.00783 0.00786 1.87265 A24 1.91815 -0.00023 0.00000 -0.00440 -0.00444 1.91371 A25 1.90535 -0.00018 0.00000 0.00219 0.00220 1.90755 A26 1.92703 0.00063 0.00000 0.00717 0.00719 1.93422 A27 1.94076 0.00054 0.00000 0.00124 0.00122 1.94199 A28 1.92785 -0.00149 0.00000 -0.01151 -0.01150 1.91635 A29 1.88491 0.00046 0.00000 0.00547 0.00547 1.89038 A30 1.91599 0.00062 0.00000 0.00126 0.00124 1.91723 A31 1.90447 -0.00047 0.00000 0.00041 0.00039 1.90486 A32 1.88872 0.00033 0.00000 0.00339 0.00340 1.89211 A33 1.91817 0.00045 0.00000 0.00363 0.00362 1.92180 A34 1.92969 -0.00046 0.00000 -0.00415 -0.00415 1.92554 A35 1.92758 0.00012 0.00000 0.00116 0.00116 1.92873 A36 1.90096 -0.00009 0.00000 -0.00140 -0.00140 1.89956 A37 1.89416 -0.00001 0.00000 0.00244 0.00243 1.89659 A38 1.89258 -0.00001 0.00000 -0.00167 -0.00167 1.89090 A39 1.98432 0.00037 0.00000 0.00164 0.00163 1.98595 A40 2.13796 0.00113 0.00000 0.00446 0.00443 2.14240 A41 2.16085 -0.00149 0.00000 -0.00598 -0.00601 2.15484 A42 1.92640 -0.00018 0.00000 -0.00107 -0.00108 1.92533 A43 2.11384 -0.00032 0.00000 -0.00194 -0.00195 2.11189 A44 2.24262 0.00050 0.00000 0.00314 0.00314 2.24576 A45 1.99315 0.00052 0.00000 0.00221 0.00221 1.99536 A46 2.08162 -0.00025 0.00000 -0.00105 -0.00105 2.08057 A47 2.20833 -0.00027 0.00000 -0.00112 -0.00112 2.20721 A48 2.11509 -0.00033 0.00000 -0.00139 -0.00139 2.11370 A49 2.09031 -0.00019 0.00000 -0.00080 -0.00080 2.08951 A50 2.07778 0.00052 0.00000 0.00219 0.00219 2.07998 A51 2.10724 -0.00034 0.00000 -0.00133 -0.00134 2.10591 A52 2.09721 0.00054 0.00000 0.00300 0.00299 2.10020 A53 2.07852 -0.00020 0.00000 -0.00159 -0.00159 2.07693 A54 2.09037 -0.00060 0.00000 -0.00250 -0.00249 2.08788 A55 2.10238 -0.00037 0.00000 -0.00292 -0.00292 2.09947 A56 2.09038 0.00097 0.00000 0.00542 0.00542 2.09580 A57 2.09327 -0.00044 0.00000 -0.00186 -0.00186 2.09141 A58 2.09652 -0.00084 0.00000 -0.00345 -0.00345 2.09307 A59 2.09339 0.00129 0.00000 0.00530 0.00530 2.09869 A60 2.09188 -0.00092 0.00000 -0.00403 -0.00404 2.08784 A61 2.09026 0.00099 0.00000 0.00532 0.00532 2.09559 A62 2.10104 -0.00007 0.00000 -0.00129 -0.00129 2.09975 A63 2.10563 0.00006 0.00000 0.00038 0.00038 2.10601 A64 2.08163 0.00048 0.00000 0.00294 0.00294 2.08457 A65 2.09592 -0.00053 0.00000 -0.00333 -0.00333 2.09259 A66 2.09692 0.00079 0.00000 0.00311 0.00310 2.10003 A67 2.14021 -0.00010 0.00000 -0.00042 -0.00042 2.13979 A68 2.04539 -0.00069 0.00000 -0.00254 -0.00254 2.04285 A69 2.09382 0.00005 0.00000 0.00030 0.00030 2.09412 A70 2.08578 0.00035 0.00000 0.00223 0.00222 2.08801 A71 2.10350 -0.00040 0.00000 -0.00244 -0.00245 2.10105 A72 2.07273 -0.00065 0.00000 -0.00256 -0.00256 2.07016 A73 2.07572 0.00014 0.00000 0.00061 0.00060 2.07633 A74 2.13474 0.00051 0.00000 0.00195 0.00196 2.13669 A75 2.06482 -0.00037 0.00000 -0.00181 -0.00181 2.06301 A76 2.09709 0.00063 0.00000 0.00370 0.00370 2.10079 A77 2.12127 -0.00027 0.00000 -0.00189 -0.00189 2.11938 A78 2.08097 0.00008 0.00000 0.00034 0.00034 2.08130 A79 2.12118 -0.00037 0.00000 -0.00220 -0.00220 2.11899 A80 2.08104 0.00029 0.00000 0.00186 0.00186 2.08289 A81 2.08582 -0.00047 0.00000 -0.00195 -0.00195 2.08387 A82 2.05068 0.00006 0.00000 0.00017 0.00017 2.05085 A83 2.14663 0.00041 0.00000 0.00176 0.00176 2.14839 A84 3.13964 0.00013 0.00000 0.00743 0.00743 3.14708 A85 3.14479 -0.00016 0.00000 -0.00923 -0.00923 3.13556 D1 -0.00131 -0.00003 0.00000 -0.00282 -0.00282 -0.00413 D2 3.12954 0.00013 0.00000 0.00939 0.00943 3.13897 D3 0.00867 0.00002 0.00000 0.00179 0.00179 0.01046 D4 -3.10762 -0.00010 0.00000 -0.00335 -0.00334 -3.11096 D5 1.16519 0.00078 0.00000 0.05319 0.05321 1.21840 D6 -0.95532 0.00153 0.00000 0.06684 0.06681 -0.88851 D7 -3.05225 0.00085 0.00000 0.05803 0.05804 -2.99421 D8 0.00816 -0.00002 0.00000 -0.00169 -0.00170 0.00647 D9 3.07611 -0.00007 0.00000 -0.00017 -0.00018 3.07593 D10 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-0.00161 -0.00161 0.01195 D29 -3.14096 0.00004 0.00000 0.00147 0.00147 -3.13949 D30 0.90420 0.00096 0.00000 0.07001 0.07001 0.97421 D31 3.03089 -0.00008 0.00000 0.05421 0.05421 3.08510 D32 -1.13638 0.00044 0.00000 0.06170 0.06170 -1.07468 D33 3.03694 0.00060 0.00000 0.06492 0.06491 3.10185 D34 -1.11955 -0.00044 0.00000 0.04911 0.04911 -1.07044 D35 0.99636 0.00008 0.00000 0.05660 0.05660 1.05296 D36 -1.15090 0.00054 0.00000 0.06288 0.06287 -1.08803 D37 0.97579 -0.00049 0.00000 0.04707 0.04707 1.02286 D38 3.09170 0.00003 0.00000 0.05456 0.05456 -3.13692 D39 -1.02002 -0.00050 0.00000 -0.02076 -0.02074 -1.04076 D40 1.11179 -0.00037 0.00000 -0.02627 -0.02624 1.08555 D41 -3.10905 -0.00053 0.00000 -0.02545 -0.02543 -3.13449 D42 -3.14118 0.00014 0.00000 -0.00722 -0.00723 3.13477 D43 -1.00937 0.00027 0.00000 -0.01273 -0.01273 -1.02211 D44 1.05297 0.00010 0.00000 -0.01191 -0.01193 1.04104 D45 1.03914 0.00010 0.00000 -0.01169 -0.01170 1.02745 D46 -3.11223 0.00024 0.00000 -0.01720 -0.01720 -3.12943 D47 -1.04989 0.00007 0.00000 -0.01638 -0.01640 -1.06628 D48 -0.04286 0.00003 0.00000 0.02487 0.02489 -0.01797 D49 3.13875 -0.00002 0.00000 0.02053 0.02054 -3.12390 D50 2.03195 0.00020 0.00000 0.02544 0.02544 2.05739 D51 -1.06963 0.00015 0.00000 0.02110 0.02109 -1.04854 D52 -2.14073 0.00020 0.00000 0.02591 0.02590 -2.11482 D53 1.04087 0.00015 0.00000 0.02157 0.02156 1.06243 D54 0.99882 -0.00038 0.00000 0.00228 0.00228 1.00110 D55 3.09793 -0.00050 0.00000 0.00023 0.00022 3.09815 D56 -1.09051 -0.00073 0.00000 -0.00378 -0.00379 -1.09430 D57 -1.13986 0.00071 0.00000 0.01515 0.01515 -1.12470 D58 0.95925 0.00059 0.00000 0.01310 0.01310 0.97235 D59 3.05400 0.00036 0.00000 0.00908 0.00908 3.06308 D60 3.07618 0.00022 0.00000 0.01005 0.01005 3.08623 D61 -1.10790 0.00010 0.00000 0.00800 0.00799 -1.09990 D62 0.98685 -0.00013 0.00000 0.00398 0.00398 0.99083 D63 2.36171 0.00008 0.00000 0.02627 0.02627 2.38798 D64 -0.79173 0.00026 0.00000 0.03978 0.03977 -0.75196 D65 -1.77517 0.00018 0.00000 0.02098 0.02099 -1.75418 D66 1.35458 0.00037 0.00000 0.03449 0.03449 1.38907 D67 0.30169 0.00017 0.00000 0.02420 0.02421 0.32590 D68 -2.85174 0.00036 0.00000 0.03771 0.03771 -2.81403 D69 -0.01425 -0.00002 0.00000 -0.00055 -0.00055 -0.01480 D70 3.14137 -0.00007 0.00000 -0.00389 -0.00390 3.13747 D71 3.09966 0.00009 0.00000 0.00497 0.00498 3.10464 D72 -0.02790 0.00004 0.00000 0.00163 0.00163 -0.02627 D73 2.82320 0.00000 0.00000 0.00145 0.00145 2.82466 D74 -0.31869 0.00004 0.00000 0.00351 0.00351 -0.31518 D75 -0.33306 0.00006 0.00000 0.00497 0.00497 -0.32809 D76 2.80823 0.00010 0.00000 0.00703 0.00703 2.81526 D77 3.12740 0.00006 0.00000 0.00313 0.00313 3.13053 D78 -0.03672 0.00015 0.00000 0.00701 0.00702 -0.02970 D79 -0.01389 0.00003 0.00000 0.00109 0.00108 -0.01281 D80 3.10517 0.00011 0.00000 0.00497 0.00497 3.11014 D81 -3.13093 -0.00007 0.00000 -0.00352 -0.00352 -3.13445 D82 0.00600 -0.00010 0.00000 -0.00482 -0.00483 0.00118 D83 0.01037 -0.00004 0.00000 -0.00150 -0.00150 0.00887 D84 -3.13589 -0.00007 0.00000 -0.00281 -0.00281 -3.13869 D85 0.00731 0.00001 0.00000 0.00052 0.00052 0.00782 D86 3.13822 0.00004 0.00000 0.00152 0.00152 3.13974 D87 -3.11199 -0.00008 0.00000 -0.00338 -0.00338 -3.11537 D88 0.01891 -0.00006 0.00000 -0.00237 -0.00237 0.01654 D89 3.14113 -0.00004 0.00000 -0.00176 -0.00175 3.13937 D90 0.00293 -0.00004 0.00000 -0.00174 -0.00174 0.00119 D91 0.01015 -0.00006 0.00000 -0.00270 -0.00270 0.00744 D92 -3.12806 -0.00006 0.00000 -0.00268 -0.00269 -3.13074 D93 3.13860 0.00003 0.00000 0.00134 0.00134 3.13994 D94 -0.00124 0.00007 0.00000 0.00296 0.00296 0.00172 D95 -0.00639 0.00003 0.00000 0.00133 0.00133 -0.00507 D96 3.13696 0.00007 0.00000 0.00294 0.00294 3.13990 D97 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D98 -3.13722 0.00004 0.00000 0.00160 0.00160 -3.13563 D99 3.13949 -0.00003 0.00000 -0.00132 -0.00131 3.13818 D100 0.00260 0.00000 0.00000 -0.00002 -0.00002 0.00258 D101 -3.10381 -0.00006 0.00000 -0.00363 -0.00363 -3.10744 D102 0.02415 0.00011 0.00000 0.00404 0.00404 0.02819 D103 -0.00010 0.00000 0.00000 0.00052 0.00052 0.00042 D104 3.12786 0.00018 0.00000 0.00819 0.00819 3.13605 D105 -0.02941 0.00011 0.00000 0.00519 0.00518 -0.02423 D106 3.10098 0.00008 0.00000 0.00379 0.00378 3.10476 D107 -3.13211 0.00003 0.00000 0.00085 0.00085 -3.13126 D108 -0.00172 0.00000 0.00000 -0.00055 -0.00055 -0.00227 D109 3.14152 -0.00003 0.00000 -0.00149 -0.00149 3.14003 D110 0.00192 0.00000 0.00000 -0.00026 -0.00026 0.00165 D111 0.01371 -0.00021 0.00000 -0.00927 -0.00926 0.00445 D112 -3.12590 -0.00018 0.00000 -0.00804 -0.00803 -3.13393 D113 -3.14151 0.00003 0.00000 0.00123 0.00123 -3.14028 D114 -0.00195 0.00005 0.00000 0.00215 0.00215 0.00020 D115 -0.00191 0.00000 0.00000 -0.00001 0.00000 -0.00192 D116 3.13765 0.00002 0.00000 0.00092 0.00092 3.13857 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14141 -0.00002 0.00000 -0.00061 -0.00061 3.14080 D119 -3.13942 -0.00002 0.00000 -0.00095 -0.00095 -3.14037 D120 0.00188 -0.00004 0.00000 -0.00155 -0.00155 0.00033 D121 3.13233 -0.00003 0.00000 -0.00109 -0.00109 3.13124 D122 0.00172 0.00000 0.00000 0.00030 0.00030 0.00202 D123 -0.00898 -0.00001 0.00000 -0.00050 -0.00050 -0.00949 D124 -3.13959 0.00002 0.00000 0.00089 0.00089 -3.13870 Item Value Threshold Converged? Maximum Force 0.004943 0.000002 NO RMS Force 0.000747 0.000001 NO Maximum Displacement 0.224615 0.000006 NO RMS Displacement 0.057666 0.000004 NO Predicted change in Energy=-4.614045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013715 7.880159 6.658331 2 9 0 -1.980353 10.863649 2.858818 3 9 0 2.408134 9.459633 0.006277 4 8 0 1.038341 8.350070 4.467041 5 7 0 1.105560 11.129110 5.099752 6 7 0 2.135549 10.865616 5.936823 7 7 0 2.709176 12.480598 4.468213 8 7 0 -0.519326 7.356678 6.471477 9 7 0 3.829039 4.370987 11.972176 10 6 0 3.069697 11.700450 5.521916 11 6 0 1.469565 12.089035 4.231279 12 6 0 -0.117519 10.358925 5.161700 13 6 0 -0.084144 9.145676 4.191649 14 6 0 -1.390379 8.304036 4.357746 15 6 0 -1.400634 7.098372 3.407322 16 6 0 -1.515953 7.833098 5.782357 17 6 0 -2.218918 7.206770 8.024486 18 6 0 -0.896173 7.002748 7.750757 19 6 0 3.024882 4.815580 11.264421 20 6 0 0.113334 6.446294 8.670253 21 6 0 -0.102613 6.423491 10.053769 22 6 0 0.846530 5.886615 10.908127 23 6 0 2.037387 5.370339 10.383022 24 6 0 2.269403 5.397191 9.003291 25 6 0 1.310838 5.932484 8.157784 26 6 0 0.057894 9.650355 2.756868 27 6 0 1.176903 9.309543 1.998390 28 6 0 1.318263 9.804248 0.711814 29 6 0 0.380156 10.641927 0.130844 30 6 0 -0.740756 10.989621 0.875706 31 6 0 -0.880400 10.492223 2.160032 32 1 0 4.039294 11.752745 5.997037 33 1 0 0.807744 12.464954 3.464245 34 1 0 0.874541 7.925887 5.326453 35 1 0 -2.243695 8.946472 4.130388 36 1 0 -2.762519 6.984683 8.930732 37 1 0 -1.010443 6.842828 10.473360 38 1 0 0.673940 5.873602 11.978201 39 1 0 3.193198 4.998064 8.599945 40 1 0 1.483530 5.950460 7.088202 41 1 0 1.933507 8.663191 2.422099 42 1 0 0.525685 11.011649 -0.876935 43 1 0 -1.506304 11.641789 0.472848 44 1 0 -0.962785 11.008530 4.933510 45 1 0 -0.214006 10.010365 6.190303 46 1 0 -0.522243 6.473988 3.583404 47 1 0 -2.298374 6.497145 3.566879 48 1 0 -1.390199 7.431132 2.366845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940176 0.000000 3 F 8.725881 5.419139 0.000000 4 O 4.630521 4.244640 4.796444 0.000000 5 N 5.472958 3.822972 5.516098 2.850948 0.000000 6 N 5.995702 5.139529 6.101022 3.113213 1.353142 7 N 7.662384 5.215013 5.396826 4.455665 2.190193 8 N 2.555567 5.242590 7.402111 2.725971 4.330488 9 N 9.347434 12.607815 13.080369 8.941373 10.015976 10 C 7.272823 5.770211 5.990092 4.057612 2.088657 11 C 6.610976 3.909879 5.064120 3.771127 1.344693 12 C 4.095379 3.004690 5.810855 2.419517 1.446701 13 C 4.033415 2.885043 4.881327 1.403140 2.484764 14 C 2.847382 3.024313 5.890618 2.431613 3.842047 15 C 3.712449 3.848927 5.625777 2.939107 5.039064 16 C 1.735752 4.236388 7.169879 2.919200 4.266377 17 C 1.718004 6.333546 9.527680 4.957044 5.915317 18 C 2.539139 6.325589 8.771072 4.042328 5.297323 19 C 8.189772 11.501550 12.193990 7.914754 9.030370 20 C 3.985252 7.594032 9.455729 4.706060 5.971747 21 C 4.703764 8.660729 10.792317 6.018722 6.938647 22 C 6.077539 9.876918 11.578230 6.898767 7.828670 23 C 6.759154 10.145557 11.159598 6.698935 7.870495 24 C 6.290890 9.257274 9.872636 5.550907 7.031859 25 C 4.974290 7.951564 8.949408 4.420471 6.033127 26 C 5.271602 2.374221 3.622948 2.361506 2.961997 27 C 6.428022 3.622685 2.346693 2.652174 3.596437 28 C 7.604552 4.075884 1.343265 4.036672 4.588518 29 C 7.858358 3.614279 2.350750 4.948577 5.045156 30 C 6.947937 2.342051 3.607254 4.798969 4.612039 31 C 5.622152 1.355049 4.064401 3.686825 3.604389 32 H 8.073362 6.846537 6.618780 4.787986 3.130629 33 H 6.769496 3.271728 4.852911 4.241585 2.132618 34 H 4.110295 4.782268 5.745307 0.972291 3.219534 35 H 2.849640 2.315557 6.237879 3.352729 4.113525 36 H 2.455359 7.247503 10.606928 6.019581 6.842128 37 H 4.432111 8.665389 11.317869 6.522665 7.192033 38 H 6.776879 10.728885 12.617211 7.917273 8.667163 39 H 7.113516 9.702126 9.714580 5.741102 7.362018 40 H 4.912610 7.350211 7.957566 3.581453 5.560145 41 H 6.560016 4.511213 2.587622 2.254142 3.733106 42 H 8.894594 4.500887 2.594693 5.992069 6.005900 43 H 7.394751 2.554032 4.505809 5.767513 5.337876 44 H 4.119226 2.315336 6.167641 3.359986 2.078515 45 H 3.548971 3.866117 6.739518 2.700849 2.045030 46 H 4.199991 4.681905 5.504273 2.595365 5.159381 47 H 3.461432 4.434957 6.603442 3.921389 5.949081 48 H 4.610236 3.517455 4.910644 3.339622 5.231886 6 7 8 9 10 6 N 0.000000 7 N 2.256995 0.000000 8 N 4.432478 6.378938 0.000000 9 N 9.026274 11.105374 7.621045 0.000000 10 C 1.319746 1.359741 5.714115 9.793033 0.000000 11 C 2.202082 1.321399 5.600837 11.182883 2.092168 12 C 2.435952 3.601753 3.300069 9.890061 3.476750 13 C 3.306185 4.358994 2.930446 9.932133 4.271205 14 C 4.635444 5.853394 2.474688 10.034478 5.725661 15 C 5.752833 6.854515 3.198823 10.399271 6.755330 16 C 4.749051 6.417004 1.301970 8.880823 6.004367 17 C 6.058620 8.046518 2.307146 7.759105 7.377362 18 C 5.234831 7.333518 1.379797 6.861062 6.539440 19 C 8.110311 10.248931 6.480038 1.159849 8.965478 20 C 5.575967 7.797971 2.462453 5.386656 6.801343 21 C 6.456864 8.705925 3.725225 4.832282 7.645099 22 C 7.153034 9.403326 4.869344 3.510654 8.231307 23 C 7.069399 9.273189 5.077648 2.595021 8.047753 24 C 6.270950 8.422291 4.245784 3.507113 7.245103 25 C 5.472533 7.645003 2.867309 4.830031 6.581096 26 C 3.988185 4.238900 4.403687 11.270101 4.573767 27 C 4.341845 4.301567 5.167145 11.441136 4.659866 28 C 5.393994 4.817470 6.522350 12.752258 5.458954 29 C 6.069664 5.255266 7.197607 13.836062 6.117006 30 C 5.822663 5.199149 6.675324 13.704780 6.050793 31 C 4.847630 4.708120 5.343274 12.487054 5.325913 32 H 2.101159 2.153203 6.350710 9.499308 1.081015 33 H 3.230261 2.150265 6.074459 12.125404 3.151969 34 H 3.256486 4.984762 1.891545 8.095185 4.370840 35 H 5.111174 6.093858 3.313848 10.922766 6.144338 36 H 6.929373 8.947547 3.349363 7.715597 8.238521 37 H 6.830832 9.037798 4.064518 5.637113 8.047411 38 H 7.972124 10.207570 5.826440 3.494645 9.020832 39 H 6.529856 8.561180 4.886335 3.488476 7.376415 40 H 5.090144 7.142076 2.523734 5.643523 6.166974 41 H 4.152684 4.400095 4.911296 10.640490 4.486061 42 H 7.002876 5.957856 8.273453 14.836111 6.920386 43 H 6.612152 5.868289 7.437732 14.613864 6.814420 44 H 3.259866 3.983313 3.987232 10.796359 4.133508 45 H 2.513188 4.196741 2.685952 9.032102 3.753110 46 H 5.647020 6.877814 3.019952 9.681310 6.631423 47 H 6.660319 7.854277 3.512904 10.616721 7.727403 48 H 6.080404 6.835036 4.196661 11.351974 6.933413 11 12 13 14 15 11 C 0.000000 12 C 2.525430 0.000000 13 C 3.328504 1.553733 0.000000 14 C 4.745681 2.547368 1.562753 0.000000 15 C 5.815811 3.918600 2.557297 1.535264 0.000000 16 C 5.425141 2.953072 2.510635 1.505679 2.488757 17 C 7.199294 4.748421 4.796588 3.916051 4.690367 18 C 6.622217 4.309692 4.233059 3.667440 4.373677 19 C 10.236563 8.823070 8.856629 8.908760 9.302168 20 C 7.306461 5.260411 5.232930 4.930525 5.515047 21 C 8.274752 6.278551 6.463365 6.135101 6.805554 22 C 9.134467 7.345228 7.523212 7.331792 7.923394 23 C 9.127280 7.536035 7.555605 7.527291 7.966585 24 C 8.257882 6.713719 6.537754 6.589753 6.904930 25 C 7.303818 5.532640 5.291579 5.230786 5.592697 26 C 3.180230 2.513177 1.527571 2.544185 3.010484 27 C 3.577293 3.575369 2.535247 3.628848 3.676692 28 C 4.198783 4.708568 3.809162 4.783325 4.688276 29 C 4.482689 5.063327 4.352525 5.144630 5.144249 30 C 4.165825 4.376750 3.850552 4.445107 4.688959 31 C 3.515994 3.099963 2.564114 3.142958 3.653026 32 H 3.136001 4.463140 5.201824 6.637938 7.613319 33 H 1.080585 2.858815 3.513145 4.789919 5.803479 34 H 4.345717 2.632679 1.922171 2.492238 3.089379 35 H 4.865612 2.753044 2.169584 1.092046 2.156165 36 H 8.127103 5.708515 5.856833 4.953349 5.689966 37 H 8.522716 6.432261 6.754335 6.299224 7.081415 38 H 9.963906 8.198123 8.480068 8.260736 8.903026 39 H 8.505176 7.177828 6.883076 7.066462 7.244164 40 H 6.770843 5.070437 4.588794 4.610213 4.815078 41 H 3.901895 3.819376 2.726723 3.863152 3.812587 42 H 5.305235 6.107771 5.435466 6.197124 6.113861 43 H 4.814731 5.055670 4.699213 5.123131 5.409708 44 H 2.752625 1.090198 2.189198 2.797968 4.220224 45 H 3.315577 1.090334 2.181552 2.766528 4.199139 46 H 5.992979 4.212785 2.774854 2.168488 1.091985 47 H 6.775546 4.713060 3.508258 2.171355 1.092186 48 H 5.774982 4.242982 2.824066 2.173855 1.092442 16 17 18 19 20 16 C 0.000000 17 C 2.431787 0.000000 18 C 2.224457 1.366091 0.000000 19 C 7.731598 6.611535 5.701246 0.000000 20 C 3.594126 2.536678 1.474523 4.226824 0.000000 21 C 4.714815 3.034841 2.503825 3.719178 1.400453 22 C 5.970229 4.410800 3.775149 2.453422 2.420515 23 C 6.313282 5.201087 4.266070 1.435189 2.791637 24 C 5.535068 4.937373 3.763977 2.453921 2.420778 25 C 4.152798 3.755097 2.486370 3.719760 1.400230 26 C 3.864324 6.237210 5.732277 10.225288 6.725861 27 C 4.873373 7.229598 6.535188 10.462794 7.337788 28 C 6.134217 8.528406 7.892962 11.796476 8.721494 29 C 6.589715 8.992501 8.540241 12.841238 9.518195 30 C 5.885558 8.221921 7.948940 12.657970 9.062354 31 C 4.538294 6.854025 6.590364 11.417767 7.729168 32 H 6.802241 7.996353 7.070845 8.769186 7.121634 33 H 5.676909 7.589795 7.149351 11.147707 7.988054 34 H 2.435348 4.167253 3.140839 7.039704 3.734921 35 H 2.120899 4.265112 4.324460 9.783486 5.693580 36 H 3.490845 1.079864 2.208147 6.606446 2.937387 37 H 4.820963 2.754968 2.729688 4.584688 2.161321 38 H 6.857385 5.077186 4.648818 2.675037 3.403641 39 H 6.176756 5.873715 4.632800 2.676016 3.404097 40 H 3.774447 4.020331 2.685010 4.593966 2.150855 41 H 4.886631 7.123942 6.257697 9.704734 6.875107 42 H 7.656216 10.062070 9.619254 13.858202 10.590623 43 H 6.534303 8.786607 8.652222 13.549422 9.839403 44 H 3.333152 5.058199 4.897715 9.712597 5.994604 45 H 2.569431 3.904362 3.456318 7.951280 4.354298 46 H 2.769483 4.810289 4.217374 8.621509 5.126476 47 H 2.702832 4.514437 4.441468 9.508778 5.644763 48 H 3.441382 5.722414 5.423475 10.271363 6.554653 21 22 23 24 25 21 C 0.000000 22 C 1.385293 0.000000 23 C 2.407725 1.400150 0.000000 24 C 2.789849 2.427448 1.399360 0.000000 25 C 2.415304 2.789637 2.407398 1.385737 0.000000 26 C 7.980174 9.012808 8.966335 7.873880 6.675502 27 C 8.651913 9.550340 9.303753 8.097450 7.025710 28 C 10.035962 10.933214 10.663440 9.437977 8.392442 29 C 10.793178 11.788991 11.646596 10.478397 9.352902 30 C 10.271008 11.367041 11.387865 10.314745 9.100128 31 C 8.914629 10.036089 10.117546 9.094548 7.846386 32 H 7.874861 8.289996 7.998725 7.250045 6.781500 33 H 8.986092 9.934155 9.985743 9.097843 8.059503 34 H 5.055644 5.942601 5.783764 4.675370 3.490050 35 H 6.784991 8.052947 8.379250 7.530646 6.159444 36 H 2.941300 4.259234 5.268240 5.276896 4.277477 37 H 1.084461 2.133474 3.386098 3.874062 3.402788 38 H 2.146824 1.083981 2.157976 3.409187 3.873589 39 H 3.873992 3.409411 2.157278 1.084153 2.147539 40 H 3.396203 3.873200 3.391038 2.142725 1.083583 41 H 8.210020 8.994641 8.615681 7.354704 6.382990 42 H 11.871236 12.855217 12.684489 11.497024 10.394255 43 H 10.999774 12.147136 12.251547 11.225838 9.979514 44 H 6.926725 8.074879 8.395678 7.648351 6.428961 45 H 5.272992 6.355149 6.646616 5.946562 4.777578 46 H 6.484154 7.474631 7.348778 6.190957 4.957657 47 H 6.848834 8.009812 8.156490 7.185337 5.866998 48 H 7.858881 8.963369 8.958477 7.846783 6.563270 26 27 28 29 30 26 C 0.000000 27 C 1.394138 0.000000 28 C 2.407168 1.385638 0.000000 29 C 2.825432 2.428534 1.385379 0.000000 30 C 2.443408 2.785767 2.381498 1.390020 0.000000 31 C 1.394758 2.378519 2.721170 2.393536 1.384340 32 H 5.547097 5.491056 6.255735 7.002530 7.046933 33 H 2.997436 3.498804 3.862106 3.823326 3.357826 34 H 3.200542 3.616895 5.002002 5.883505 5.639574 35 H 2.771159 4.046940 5.010985 5.074989 4.126286 36 H 7.292266 8.305504 9.599653 10.034434 9.220113 37 H 8.280568 9.093640 10.463301 11.105609 10.458661 38 H 9.983805 10.566707 11.949753 12.774313 12.306112 39 H 8.100339 8.138479 9.425359 10.558980 10.537486 40 H 5.872148 6.106034 7.452336 8.463576 8.302752 41 H 2.145807 1.081550 2.146068 3.402667 3.867208 42 H 3.908513 3.404224 2.147119 1.083278 2.162432 43 H 3.410172 3.868624 3.378142 2.162273 1.083366 44 H 2.761194 4.009956 4.947342 5.000349 4.063918 45 H 3.462949 4.471903 5.692466 6.121188 5.429673 46 H 3.333021 3.666025 4.766983 5.486913 5.269755 47 H 4.018813 4.737858 5.671719 6.013325 5.463600 48 H 2.678440 3.202217 3.963152 4.294538 3.912559 31 32 33 34 35 31 C 0.000000 32 H 6.365133 0.000000 33 H 2.905594 4.167157 0.000000 34 H 4.437580 5.011007 4.906670 0.000000 35 H 2.851354 7.129902 4.704758 3.492214 0.000000 36 H 7.854145 8.809407 8.524238 5.206237 5.211631 37 H 9.080001 8.345334 9.167431 5.587203 6.795552 38 H 10.961025 9.036828 10.768067 6.964041 8.918705 39 H 9.394278 7.288123 9.371246 4.966293 8.070110 40 H 7.106521 6.433435 7.485211 2.716052 5.622896 41 H 3.366320 5.172994 4.099612 3.178097 4.521894 42 H 3.386746 7.755395 4.586665 6.937265 6.083396 43 H 2.135380 7.828323 3.870514 6.560018 4.602834 44 H 2.822329 5.167760 2.722992 3.610104 2.556916 45 H 4.113314 4.600414 3.807936 2.505239 3.081356 46 H 4.277906 7.382311 6.137976 2.664064 3.061987 47 H 4.466600 8.584465 6.728540 3.899333 2.513908 48 H 3.110135 7.831604 5.601304 3.759402 2.476852 36 37 38 39 40 36 H 0.000000 37 H 2.338716 0.000000 38 H 4.725550 2.457863 0.000000 39 H 6.287022 4.958169 4.304166 0.000000 40 H 4.742728 4.298316 4.957160 2.472931 0.000000 41 H 8.199534 8.763753 10.034311 7.292857 5.416079 42 H 11.100409 12.188845 13.844711 11.536468 9.485595 43 H 9.736659 11.103430 13.053681 11.501049 9.224600 44 H 5.950476 6.931470 8.869837 8.175612 6.017576 45 H 4.812444 5.386296 7.169450 6.522161 4.491178 46 H 5.820100 6.917071 8.500819 6.414712 4.071954 47 H 5.405927 7.034042 8.942807 7.598445 5.196285 48 H 6.720654 8.136701 9.953126 8.110418 5.722055 41 42 43 44 45 41 H 0.000000 42 H 4.287288 0.000000 43 H 4.950144 2.519518 0.000000 44 H 4.494030 5.998068 4.538055 0.000000 45 H 4.541592 7.176041 6.084478 1.771025 0.000000 46 H 3.488832 6.448500 6.111474 4.751729 4.404190 47 H 4.889898 6.935672 6.055392 4.899395 4.854859 48 H 3.545144 5.197386 4.618478 4.423599 4.759695 46 47 48 46 H 0.000000 47 H 1.776360 0.000000 48 H 1.774680 1.771213 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323142 0.0736708 0.0658849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.4638713435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.4212228537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.048003 -0.017347 0.022296 Rot= 0.999999 0.000699 0.000550 -0.000911 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3658 3657. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2921 910. Error on total polarization charges = 0.01052 SCF Done: E(RwB97XD) = -1794.99750814 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 0.001022295 -0.000489063 -0.000492283 2 9 0.000152525 -0.000576663 -0.000030044 3 9 0.000953041 -0.000323207 -0.000531748 4 8 0.002936455 0.002358209 -0.003351869 5 7 0.002730851 0.000895686 0.000861199 6 7 -0.000356246 -0.001459106 0.001377081 7 7 0.000744840 0.001408558 -0.000655695 8 7 -0.001212002 -0.001278265 0.001491945 9 7 -0.000169917 -0.000205663 0.000206618 10 6 -0.002615368 -0.000027026 -0.001597085 11 6 0.000076971 -0.000438769 0.000719852 12 6 -0.000376591 -0.000062969 -0.000486617 13 6 -0.000341949 0.000215763 0.000082019 14 6 0.000596110 -0.000028826 -0.000631459 15 6 -0.000261627 0.000014410 -0.000120869 16 6 -0.002700804 0.001202282 0.000180889 17 6 0.000499115 0.000055482 -0.000243219 18 6 0.000156588 -0.000283836 0.000838462 19 6 0.000535019 0.000335061 -0.000333622 20 6 0.000212997 -0.000106554 -0.000009659 21 6 -0.000137024 0.000097785 -0.000342505 22 6 0.000454203 -0.000227567 0.000048240 23 6 -0.000628642 0.000006989 0.000149850 24 6 0.000366543 -0.000213071 0.000258972 25 6 -0.000479961 0.000318769 0.000097948 26 6 -0.000106435 -0.000578160 0.000283658 27 6 -0.000082255 -0.000172884 0.000163226 28 6 -0.001422284 0.000508212 0.000974520 29 6 0.000530669 -0.000144669 -0.000316099 30 6 -0.000076388 -0.000055911 0.000136694 31 6 -0.000710904 -0.000233259 0.000305280 32 1 -0.000231469 -0.000071840 -0.000093822 33 1 0.000388264 0.000287607 0.000005967 34 1 -0.000583312 -0.001294777 0.001608206 35 1 -0.000152563 0.000232495 -0.000193146 36 1 -0.000021427 0.000063856 -0.000113982 37 1 0.000017793 -0.000056860 -0.000014318 38 1 0.000004052 -0.000005414 -0.000088790 39 1 -0.000105130 0.000025345 0.000041632 40 1 0.000078896 -0.000156266 0.000045458 41 1 0.000071138 -0.000127315 0.000068674 42 1 -0.000130742 0.000037154 0.000051369 43 1 0.000026884 0.000015203 -0.000047044 44 1 0.000356991 0.000441532 -0.000113463 45 1 0.000174399 0.000131214 -0.000248403 46 1 -0.000057652 0.000007481 -0.000003490 47 1 -0.000095950 -0.000093388 -0.000018824 48 1 -0.000029998 0.000052235 0.000080296 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351869 RMS 0.000763566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003415832 RMS 0.000667046 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.12D-04 DEPred=-4.61D-04 R= 4.59D-01 Trust test= 4.59D-01 RLast= 2.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00261 0.00299 0.00461 0.00710 Eigenvalues --- 0.01039 0.01102 0.01266 0.01370 0.01482 Eigenvalues --- 0.01607 0.01636 0.01703 0.01711 0.01797 Eigenvalues --- 0.02024 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02183 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02230 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02461 0.02518 0.02553 0.04242 0.04394 Eigenvalues --- 0.04648 0.05167 0.05384 0.05582 0.05612 Eigenvalues --- 0.05808 0.06621 0.07276 0.09447 0.12635 Eigenvalues --- 0.15317 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16396 Eigenvalues --- 0.17270 0.17515 0.18766 0.21977 0.22124 Eigenvalues --- 0.22381 0.22862 0.23406 0.23530 0.23668 Eigenvalues --- 0.23842 0.24366 0.24535 0.24716 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26086 0.27278 0.28936 0.29052 Eigenvalues --- 0.30695 0.31224 0.32807 0.34049 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34684 0.35083 Eigenvalues --- 0.35321 0.35418 0.35504 0.35527 0.35556 Eigenvalues --- 0.35574 0.35618 0.35810 0.35891 0.36031 Eigenvalues --- 0.36227 0.38425 0.40113 0.41966 0.42597 Eigenvalues --- 0.43173 0.43276 0.44743 0.45835 0.46027 Eigenvalues --- 0.46806 0.46857 0.46941 0.47131 0.47500 Eigenvalues --- 0.47924 0.48107 0.48261 0.49676 0.51794 Eigenvalues --- 0.52545 0.53668 0.54031 0.56329 0.59196 Eigenvalues --- 0.62079 0.64301 1.28215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.25857377D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64327 0.35673 Iteration 1 RMS(Cart)= 0.06706504 RMS(Int)= 0.00080439 Iteration 2 RMS(Cart)= 0.00145219 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28010 -0.00101 0.00067 -0.00371 -0.00303 3.27707 R2 3.24656 0.00013 0.00094 -0.00230 -0.00137 3.24519 R3 2.56067 -0.00030 0.00118 -0.00341 -0.00223 2.55844 R4 2.53840 0.00114 -0.00237 0.00739 0.00502 2.54343 R5 2.65155 0.00094 -0.00204 0.00660 0.00456 2.65611 R6 1.83736 0.00208 -0.00097 0.00502 0.00405 1.84142 R7 2.55707 -0.00111 -0.00107 0.00147 0.00040 2.55746 R8 2.54110 0.00028 0.00205 -0.00496 -0.00290 2.53820 R9 2.73387 0.00091 -0.00241 0.00770 0.00530 2.73916 R10 2.49396 0.00007 -0.00021 0.00060 0.00038 2.49434 R11 2.56954 -0.00013 -0.00025 0.00047 0.00022 2.56976 R12 2.49708 -0.00083 -0.00287 0.00656 0.00369 2.50077 R13 2.46037 0.00128 -0.00051 0.00261 0.00211 2.46248 R14 2.60744 0.00019 -0.00042 0.00135 0.00094 2.60837 R15 2.19180 0.00009 -0.00048 0.00128 0.00080 2.19260 R16 2.04282 -0.00025 -0.00048 0.00079 0.00031 2.04313 R17 2.04201 -0.00014 0.00015 -0.00064 -0.00049 2.04152 R18 2.93613 0.00071 0.00012 0.00136 0.00148 2.93761 R19 2.06017 0.00001 0.00081 -0.00206 -0.00125 2.05892 R20 2.06043 -0.00029 0.00034 -0.00143 -0.00108 2.05935 R21 2.95317 0.00224 0.00123 0.00226 0.00350 2.95667 R22 2.88669 -0.00161 -0.00097 -0.00098 -0.00195 2.88474 R23 2.90123 0.00006 0.00002 0.00009 0.00011 2.90134 R24 2.84532 0.00209 0.00022 0.00367 0.00389 2.84921 R25 2.06367 0.00029 0.00060 -0.00099 -0.00039 2.06328 R26 2.06355 -0.00005 -0.00025 0.00055 0.00030 2.06386 R27 2.06393 0.00013 0.00042 -0.00084 -0.00042 2.06351 R28 2.06442 -0.00006 -0.00006 0.00005 -0.00002 2.06440 R29 2.58154 -0.00060 -0.00014 -0.00045 -0.00059 2.58094 R30 2.04065 -0.00010 -0.00019 0.00031 0.00012 2.04077 R31 2.78644 0.00021 0.00008 0.00019 0.00026 2.78671 R32 2.71211 0.00012 0.00081 -0.00191 -0.00109 2.71102 R33 2.64647 -0.00017 -0.00092 0.00214 0.00122 2.64769 R34 2.64605 -0.00020 -0.00105 0.00245 0.00140 2.64745 R35 2.61782 0.00029 0.00013 0.00006 0.00018 2.61801 R36 2.04933 -0.00004 0.00031 -0.00087 -0.00056 2.04877 R37 2.64590 -0.00036 -0.00090 0.00180 0.00090 2.64680 R38 2.04843 -0.00009 0.00007 -0.00035 -0.00027 2.04815 R39 2.64441 -0.00020 -0.00072 0.00157 0.00085 2.64526 R40 2.61866 0.00031 0.00024 -0.00021 0.00003 2.61870 R41 2.04875 -0.00011 -0.00003 -0.00012 -0.00016 2.04860 R42 2.04767 -0.00004 0.00005 -0.00019 -0.00014 2.04754 R43 2.63454 -0.00051 -0.00055 0.00068 0.00013 2.63467 R44 2.63571 -0.00041 -0.00011 -0.00031 -0.00042 2.63529 R45 2.61848 -0.00026 0.00013 -0.00069 -0.00056 2.61791 R46 2.04383 0.00015 0.00007 0.00009 0.00016 2.04399 R47 2.61799 -0.00008 0.00011 -0.00036 -0.00025 2.61774 R48 2.62676 0.00028 0.00018 -0.00006 0.00013 2.62689 R49 2.04710 -0.00005 -0.00005 0.00004 -0.00001 2.04709 R50 2.61602 0.00001 -0.00025 0.00067 0.00042 2.61644 R51 2.04726 0.00001 0.00013 -0.00032 -0.00019 2.04707 A1 1.56228 0.00079 -0.00030 0.00266 0.00236 1.56464 A2 1.86094 -0.00002 0.00371 -0.00970 -0.00599 1.85495 A3 1.90974 0.00092 0.00107 -0.00038 0.00068 1.91042 A4 2.10990 -0.00063 -0.00274 0.00563 0.00288 2.11278 A5 2.26081 -0.00028 0.00162 -0.00474 -0.00313 2.25769 A6 1.79376 -0.00186 -0.00323 0.00328 0.00005 1.79382 A7 1.79022 -0.00161 -0.00209 0.00099 -0.00109 1.78913 A8 1.95576 0.00115 0.00128 -0.00001 0.00127 1.95704 A9 2.00302 0.00212 0.00368 -0.00355 0.00012 2.00314 A10 2.12621 -0.00112 -0.00181 0.00146 -0.00035 2.12586 A11 2.15394 -0.00100 -0.00187 0.00208 0.00021 2.15415 A12 1.92802 0.00043 0.00056 -0.00032 0.00024 1.92826 A13 2.14242 0.00025 0.00049 0.00003 0.00050 2.14292 A14 2.21273 -0.00068 -0.00104 0.00024 -0.00081 2.21192 A15 1.95068 0.00147 0.00145 0.00060 0.00205 1.95274 A16 1.90636 -0.00070 0.00131 -0.00457 -0.00327 1.90310 A17 1.86022 -0.00065 -0.00267 0.00272 0.00005 1.86027 A18 1.92971 0.00009 -0.00123 0.00618 0.00496 1.93467 A19 1.91906 -0.00055 -0.00020 -0.00236 -0.00256 1.91650 A20 1.89582 0.00028 0.00131 -0.00287 -0.00155 1.89427 A21 1.91496 -0.00083 0.00153 -0.00296 -0.00142 1.91354 A22 1.92030 0.00231 0.00293 0.00675 0.00969 1.93000 A23 1.87265 -0.00084 -0.00280 0.00034 -0.00245 1.87020 A24 1.91371 0.00002 0.00158 -0.00175 -0.00017 1.91354 A25 1.90755 0.00135 -0.00079 0.00279 0.00199 1.90954 A26 1.93422 -0.00203 -0.00257 -0.00514 -0.00770 1.92652 A27 1.94199 -0.00086 -0.00044 0.00254 0.00205 1.94404 A28 1.91635 0.00342 0.00410 0.00900 0.01309 1.92944 A29 1.89038 -0.00107 -0.00195 -0.00400 -0.00593 1.88445 A30 1.91723 -0.00129 -0.00044 0.00168 0.00117 1.91840 A31 1.90486 0.00068 -0.00014 -0.00487 -0.00501 1.89985 A32 1.89211 -0.00090 -0.00121 -0.00473 -0.00593 1.88619 A33 1.92180 0.00003 -0.00129 0.00354 0.00225 1.92404 A34 1.92554 0.00008 0.00148 -0.00351 -0.00204 1.92351 A35 1.92873 -0.00012 -0.00041 0.00052 0.00010 1.92884 A36 1.89956 -0.00004 0.00050 -0.00134 -0.00085 1.89871 A37 1.89659 0.00004 -0.00087 0.00243 0.00156 1.89815 A38 1.89090 0.00000 0.00060 -0.00165 -0.00105 1.88985 A39 1.98595 -0.00134 -0.00058 -0.00169 -0.00231 1.98364 A40 2.14240 -0.00084 -0.00158 0.00177 0.00014 2.14253 A41 2.15484 0.00218 0.00214 -0.00006 0.00203 2.15687 A42 1.92533 0.00018 0.00038 -0.00083 -0.00046 1.92487 A43 2.11189 -0.00018 0.00069 -0.00228 -0.00157 2.11032 A44 2.24576 0.00000 -0.00112 0.00313 0.00201 2.24777 A45 1.99536 -0.00079 -0.00079 -0.00009 -0.00089 1.99447 A46 2.08057 0.00052 0.00038 0.00042 0.00080 2.08137 A47 2.20721 0.00026 0.00040 -0.00031 0.00010 2.20731 A48 2.11370 -0.00013 0.00050 -0.00163 -0.00113 2.11256 A49 2.08951 0.00031 0.00029 0.00006 0.00035 2.08986 A50 2.07998 -0.00018 -0.00078 0.00156 0.00078 2.08076 A51 2.10591 0.00009 0.00048 -0.00100 -0.00052 2.10538 A52 2.10020 -0.00004 -0.00107 0.00266 0.00160 2.10180 A53 2.07693 -0.00005 0.00057 -0.00161 -0.00104 2.07589 A54 2.08788 0.00005 0.00089 -0.00220 -0.00131 2.08657 A55 2.09947 -0.00003 0.00104 -0.00278 -0.00174 2.09773 A56 2.09580 -0.00002 -0.00193 0.00498 0.00304 2.09884 A57 2.09141 0.00016 0.00066 -0.00128 -0.00061 2.09080 A58 2.09307 -0.00012 0.00123 -0.00347 -0.00224 2.09083 A59 2.09869 -0.00004 -0.00189 0.00475 0.00285 2.10155 A60 2.08784 0.00000 0.00144 -0.00374 -0.00230 2.08554 A61 2.09559 0.00000 -0.00190 0.00491 0.00301 2.09860 A62 2.09975 0.00000 0.00046 -0.00118 -0.00071 2.09904 A63 2.10601 0.00010 -0.00014 0.00065 0.00051 2.10652 A64 2.08457 0.00010 -0.00105 0.00316 0.00211 2.08668 A65 2.09259 -0.00020 0.00119 -0.00382 -0.00263 2.08996 A66 2.10003 0.00000 -0.00111 0.00302 0.00189 2.10192 A67 2.13979 -0.00057 0.00015 -0.00169 -0.00157 2.13822 A68 2.04285 0.00058 0.00091 -0.00090 -0.00001 2.04284 A69 2.09412 -0.00033 -0.00011 -0.00082 -0.00092 2.09319 A70 2.08801 0.00014 -0.00079 0.00246 0.00167 2.08968 A71 2.10105 0.00020 0.00087 -0.00162 -0.00074 2.10031 A72 2.07016 -0.00021 0.00091 -0.00292 -0.00201 2.06816 A73 2.07633 -0.00001 -0.00022 0.00051 0.00030 2.07662 A74 2.13669 0.00022 -0.00070 0.00241 0.00171 2.13840 A75 2.06301 -0.00012 0.00064 -0.00182 -0.00118 2.06183 A76 2.10079 0.00019 -0.00132 0.00404 0.00272 2.10351 A77 2.11938 -0.00008 0.00067 -0.00221 -0.00154 2.11784 A78 2.08130 -0.00010 -0.00012 0.00014 0.00002 2.08133 A79 2.11899 -0.00001 0.00078 -0.00217 -0.00139 2.11760 A80 2.08289 0.00011 -0.00066 0.00203 0.00136 2.08426 A81 2.08387 -0.00031 0.00069 -0.00256 -0.00187 2.08201 A82 2.05085 0.00055 -0.00006 0.00162 0.00155 2.05241 A83 2.14839 -0.00024 -0.00063 0.00098 0.00035 2.14874 A84 3.14708 -0.00048 -0.00265 -0.01235 -0.01500 3.13207 A85 3.13556 0.00042 0.00329 0.00812 0.01141 3.14697 D1 -0.00413 0.00024 0.00101 0.00891 0.00990 0.00577 D2 3.13897 -0.00028 -0.00336 -0.00614 -0.00950 3.12947 D3 0.01046 -0.00016 -0.00064 -0.00616 -0.00681 0.00365 D4 -3.11096 -0.00007 0.00119 -0.00710 -0.00592 -3.11688 D5 1.21840 0.00039 -0.01898 0.06640 0.04742 1.26581 D6 -0.88851 -0.00057 -0.02383 0.06619 0.04236 -0.84615 D7 -2.99421 0.00107 -0.02070 0.06830 0.04760 -2.94661 D8 0.00647 -0.00003 0.00060 -0.00296 -0.00235 0.00412 D9 3.07593 0.00009 0.00006 0.00338 0.00346 3.07939 D10 -0.00667 -0.00007 -0.00133 0.00267 0.00134 -0.00532 D11 3.14108 0.00009 -0.00298 0.01107 0.00810 -3.13400 D12 -3.06798 -0.00018 -0.00048 -0.00498 -0.00545 -3.07343 D13 0.07977 -0.00002 -0.00213 0.00343 0.00131 0.08107 D14 -1.60525 0.00038 -0.00467 0.02388 0.01921 -1.58604 D15 2.53692 -0.00023 -0.00501 0.01883 0.01382 2.55074 D16 0.49181 0.00016 -0.00577 0.02307 0.01729 0.50911 D17 1.44810 0.00057 -0.00542 0.03197 0.02655 1.47465 D18 -0.69291 -0.00004 -0.00576 0.02692 0.02117 -0.67174 D19 -2.73802 0.00034 -0.00652 0.03116 0.02464 -2.71338 D20 -0.00440 0.00010 0.00027 0.00242 0.00269 -0.00171 D21 3.13086 0.00001 0.00005 0.00029 0.00034 3.13120 D22 0.00058 -0.00013 -0.00102 -0.00090 -0.00192 -0.00134 D23 -3.13457 -0.00004 -0.00080 0.00127 0.00047 -3.13410 D24 0.00367 0.00011 0.00136 -0.00108 0.00028 0.00395 D25 3.13880 -0.00005 0.00309 -0.00991 -0.00680 3.13200 D26 -0.00343 -0.00023 -0.00108 -0.00901 -0.01008 -0.01351 D27 3.13664 0.00029 0.00335 0.00616 0.00950 -3.13704 D28 0.01195 0.00010 0.00057 0.00413 0.00470 0.01665 D29 -3.13949 0.00009 -0.00053 0.00643 0.00590 -3.13359 D30 0.97421 -0.00132 -0.02498 0.01503 -0.00994 0.96427 D31 3.08510 0.00103 -0.01934 0.02039 0.00105 3.08615 D32 -1.07468 -0.00061 -0.02201 0.01471 -0.00731 -1.08199 D33 3.10185 -0.00114 -0.02316 0.01395 -0.00919 3.09266 D34 -1.07044 0.00121 -0.01752 0.01931 0.00179 -1.06865 D35 1.05296 -0.00043 -0.02019 0.01363 -0.00656 1.04640 D36 -1.08803 -0.00108 -0.02243 0.01280 -0.00963 -1.09766 D37 1.02286 0.00126 -0.01679 0.01816 0.00136 1.02422 D38 -3.13692 -0.00038 -0.01946 0.01247 -0.00699 3.13927 D39 -1.04076 0.00045 0.00740 0.02767 0.03506 -1.00570 D40 1.08555 0.00058 0.00936 0.03762 0.04701 1.13256 D41 -3.13449 0.00082 0.00907 0.03470 0.04377 -3.09072 D42 3.13477 0.00000 0.00258 0.02819 0.03076 -3.11766 D43 -1.02211 0.00013 0.00454 0.03814 0.04270 -0.97941 D44 1.04104 0.00037 0.00426 0.03521 0.03947 1.08051 D45 1.02745 -0.00040 0.00417 0.02915 0.03330 1.06075 D46 -3.12943 -0.00026 0.00614 0.03910 0.04525 -3.08418 D47 -1.06628 -0.00003 0.00585 0.03618 0.04201 -1.02427 D48 -0.01797 0.00031 -0.00888 -0.03253 -0.04140 -0.05937 D49 -3.12390 0.00006 -0.00733 -0.04723 -0.05455 3.10474 D50 2.05739 -0.00042 -0.00908 -0.03433 -0.04341 2.01398 D51 -1.04854 -0.00067 -0.00753 -0.04903 -0.05656 -1.10509 D52 -2.11482 -0.00080 -0.00924 -0.03797 -0.04721 -2.16203 D53 1.06243 -0.00105 -0.00769 -0.05266 -0.06036 1.00207 D54 1.00110 0.00142 -0.00081 0.01599 0.01517 1.01627 D55 3.09815 0.00144 -0.00008 0.01434 0.01426 3.11241 D56 -1.09430 0.00142 0.00135 0.01036 0.01171 -1.08260 D57 -1.12470 -0.00145 -0.00541 0.00178 -0.00362 -1.12832 D58 0.97235 -0.00142 -0.00467 0.00013 -0.00453 0.96782 D59 3.06308 -0.00144 -0.00324 -0.00385 -0.00708 3.05600 D60 3.08623 0.00000 -0.00359 0.00948 0.00589 3.09212 D61 -1.09990 0.00003 -0.00285 0.00783 0.00498 -1.09493 D62 0.99083 0.00000 -0.00142 0.00385 0.00243 0.99325 D63 2.38798 0.00003 -0.00937 0.01592 0.00654 2.39451 D64 -0.75196 -0.00054 -0.01419 -0.00058 -0.01479 -0.76675 D65 -1.75418 0.00036 -0.00749 0.02615 0.01868 -1.73551 D66 1.38907 -0.00020 -0.01230 0.00964 -0.00265 1.38641 D67 0.32590 -0.00011 -0.00864 0.01839 0.00976 0.33566 D68 -2.81403 -0.00067 -0.01345 0.00188 -0.01157 -2.82560 D69 -0.01480 0.00009 0.00020 0.00261 0.00280 -0.01200 D70 3.13747 0.00009 0.00139 0.00011 0.00150 3.13897 D71 3.10464 -0.00002 -0.00178 0.00355 0.00177 3.10641 D72 -0.02627 -0.00002 -0.00058 0.00105 0.00047 -0.02580 D73 2.82466 0.00000 -0.00052 0.00117 0.00065 2.82531 D74 -0.31518 -0.00001 -0.00125 0.00296 0.00171 -0.31347 D75 -0.32809 -0.00001 -0.00177 0.00377 0.00200 -0.32609 D76 2.81526 -0.00002 -0.00251 0.00556 0.00306 2.81832 D77 3.13053 0.00003 -0.00112 0.00397 0.00285 3.13339 D78 -0.02970 0.00003 -0.00250 0.00745 0.00495 -0.02476 D79 -0.01281 0.00004 -0.00039 0.00219 0.00180 -0.01101 D80 3.11014 0.00003 -0.00177 0.00567 0.00390 3.11404 D81 -3.13445 -0.00003 0.00125 -0.00419 -0.00293 -3.13738 D82 0.00118 -0.00006 0.00172 -0.00624 -0.00452 -0.00335 D83 0.00887 -0.00003 0.00053 -0.00243 -0.00189 0.00698 D84 -3.13869 -0.00006 0.00100 -0.00448 -0.00348 3.14101 D85 0.00782 -0.00001 -0.00018 0.00022 0.00004 0.00786 D86 3.13974 -0.00002 -0.00054 0.00086 0.00032 3.14005 D87 -3.11537 0.00000 0.00120 -0.00326 -0.00205 -3.11742 D88 0.01654 -0.00001 0.00085 -0.00262 -0.00177 0.01477 D89 3.13937 -0.00005 0.00063 -0.00302 -0.00240 3.13697 D90 0.00119 -0.00003 0.00062 -0.00244 -0.00182 -0.00063 D91 0.00744 -0.00004 0.00096 -0.00362 -0.00265 0.00479 D92 -3.13074 -0.00002 0.00096 -0.00303 -0.00208 -3.13282 D93 3.13994 0.00005 -0.00048 0.00279 0.00231 -3.14094 D94 0.00172 0.00004 -0.00106 0.00410 0.00304 0.00476 D95 -0.00507 0.00003 -0.00047 0.00221 0.00173 -0.00334 D96 3.13990 0.00002 -0.00105 0.00352 0.00247 -3.14082 D97 -0.00003 0.00000 -0.00011 0.00025 0.00014 0.00011 D98 -3.13563 0.00003 -0.00057 0.00229 0.00172 -3.13391 D99 3.13818 0.00001 0.00047 -0.00106 -0.00059 3.13759 D100 0.00258 0.00003 0.00001 0.00098 0.00099 0.00357 D101 -3.10744 -0.00001 0.00129 -0.00578 -0.00449 -3.11193 D102 0.02819 -0.00009 -0.00144 -0.00107 -0.00253 0.02567 D103 0.00042 0.00020 -0.00019 0.00811 0.00792 0.00834 D104 3.13605 0.00013 -0.00292 0.01281 0.00989 -3.13724 D105 -0.02423 -0.00013 -0.00185 0.00316 0.00130 -0.02293 D106 3.10476 0.00007 -0.00135 0.00736 0.00600 3.11076 D107 -3.13126 -0.00036 -0.00030 -0.01117 -0.01146 3.14046 D108 -0.00227 -0.00016 0.00020 -0.00696 -0.00676 -0.00903 D109 3.14003 -0.00008 0.00053 -0.00426 -0.00372 3.13631 D110 0.00165 -0.00011 0.00009 -0.00410 -0.00401 -0.00235 D111 0.00445 0.00000 0.00330 -0.00901 -0.00571 -0.00126 D112 -3.13393 -0.00003 0.00286 -0.00885 -0.00599 -3.13993 D113 -3.14028 -0.00007 -0.00044 -0.00144 -0.00188 3.14102 D114 0.00020 0.00002 -0.00077 0.00238 0.00162 0.00182 D115 -0.00192 -0.00004 0.00000 -0.00161 -0.00160 -0.00352 D116 3.13857 0.00004 -0.00033 0.00222 0.00190 3.14047 D117 0.00010 0.00009 0.00000 0.00291 0.00292 0.00302 D118 3.14080 0.00012 0.00022 0.00353 0.00374 -3.13864 D119 -3.14037 0.00000 0.00034 -0.00096 -0.00062 -3.14099 D120 0.00033 0.00003 0.00055 -0.00035 0.00021 0.00054 D121 3.13124 0.00021 0.00039 0.00555 0.00594 3.13718 D122 0.00202 0.00002 -0.00011 0.00145 0.00134 0.00336 D123 -0.00949 0.00018 0.00018 0.00495 0.00513 -0.00435 D124 -3.13870 -0.00001 -0.00032 0.00085 0.00053 -3.13817 Item Value Threshold Converged? Maximum Force 0.003416 0.000002 NO RMS Force 0.000667 0.000001 NO Maximum Displacement 0.305876 0.000006 NO RMS Displacement 0.066917 0.000004 NO Predicted change in Energy=-3.250124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996748 7.877192 6.630767 2 9 0 -2.043627 10.756162 2.882111 3 9 0 2.372247 9.621496 -0.047480 4 8 0 1.096507 8.342410 4.396530 5 7 0 1.170244 11.105476 5.090750 6 7 0 2.228480 10.815832 5.883091 7 7 0 2.746053 12.491094 4.461383 8 7 0 -0.503515 7.348383 6.479990 9 7 0 3.752031 4.378670 12.064128 10 6 0 3.145186 11.670978 5.470003 11 6 0 1.499318 12.100533 4.250722 12 6 0 -0.052510 10.330459 5.163418 13 6 0 -0.041210 9.135736 4.168916 14 6 0 -1.345738 8.290574 4.347488 15 6 0 -1.360533 7.078051 3.405797 16 6 0 -1.488045 7.832522 5.776896 17 6 0 -2.223380 7.208877 8.010734 18 6 0 -0.898153 6.998964 7.755676 19 6 0 2.971370 4.824716 11.330748 20 6 0 0.097035 6.442449 8.690835 21 6 0 -0.139971 6.424448 10.071624 22 6 0 0.796760 5.890727 10.941670 23 6 0 1.995275 5.373469 10.433968 24 6 0 2.248613 5.392972 9.057411 25 6 0 1.301718 5.925225 8.196938 26 6 0 0.057693 9.665515 2.740674 27 6 0 1.179247 9.387602 1.960482 28 6 0 1.274113 9.902927 0.678060 29 6 0 0.285708 10.696531 0.119345 30 6 0 -0.841173 10.975508 0.883974 31 6 0 -0.934193 10.459107 2.165259 32 1 0 4.129818 11.709857 5.914902 33 1 0 0.808579 12.506900 3.526259 34 1 0 0.936628 7.869183 5.233203 35 1 0 -2.197400 8.931499 4.110848 36 1 0 -2.781678 6.993530 8.909720 37 1 0 -1.054289 6.842674 10.477230 38 1 0 0.606700 5.881748 12.008673 39 1 0 3.176871 4.991224 8.667355 40 1 0 1.490487 5.935888 7.130052 41 1 0 1.973245 8.772784 2.362352 42 1 0 0.393944 11.083393 -0.886689 43 1 0 -1.646601 11.588153 0.497434 44 1 0 -0.901039 10.986480 4.971792 45 1 0 -0.125375 9.959465 6.185490 46 1 0 -0.488780 6.446325 3.589511 47 1 0 -2.263958 6.486256 3.566988 48 1 0 -1.345317 7.403042 2.362934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821756 0.000000 3 F 8.744580 5.419402 0.000000 4 O 4.686468 4.240295 4.797165 0.000000 5 N 5.491566 3.915235 5.481643 2.849897 0.000000 6 N 6.041327 5.221143 6.051345 3.099846 1.353352 7 N 7.679458 5.333396 5.357627 4.465063 2.190711 8 N 2.553152 5.189377 7.486315 2.808730 4.341337 9 N 9.343826 12.592517 13.269591 9.030786 10.027140 10 C 7.311876 5.870081 5.936365 4.053245 2.089024 11 C 6.611795 4.029005 5.038072 3.782460 1.343158 12 C 4.103677 3.057798 5.790987 2.420888 1.449503 13 C 4.047203 2.879465 4.882492 1.405551 2.489432 14 C 2.847820 2.951864 5.908512 2.443288 3.847893 15 C 3.703547 3.777482 5.685761 2.935507 5.046192 16 C 1.734149 4.151640 7.212880 2.974106 4.271946 17 C 1.717280 6.238455 9.585162 5.036767 5.935190 18 C 2.537874 6.259415 8.857902 4.131268 5.314465 19 C 8.186933 11.476573 12.362529 7.998292 9.034910 20 C 3.984201 7.545318 9.572934 4.801026 5.988006 21 C 4.702248 8.606785 10.905440 6.116711 6.959727 22 C 6.076235 9.833450 11.711627 6.995674 7.846424 23 C 6.756719 10.115169 11.315855 6.787713 7.879502 24 C 6.290768 9.236962 10.039659 5.634745 7.037755 25 C 4.973920 7.923173 9.098289 4.508657 6.041580 26 C 5.259328 2.371721 3.623934 2.360424 2.972224 27 C 6.444519 3.620673 2.347311 2.652093 3.570679 28 C 7.601222 4.073481 1.345923 4.036555 4.574795 29 C 7.818044 3.614171 2.353121 4.949101 5.066015 30 C 6.875442 2.342341 3.609297 4.798527 4.664724 31 C 5.555284 1.353870 4.065753 3.685475 3.661276 32 H 8.123406 6.943974 6.557462 4.779762 3.131067 33 H 6.749273 3.408092 4.852033 4.264183 2.131296 34 H 4.174289 4.769088 5.746061 0.974437 3.247840 35 H 2.846139 2.205184 6.216870 3.358343 4.126429 36 H 2.453720 7.143822 10.663047 6.101531 6.863696 37 H 4.431551 8.601163 11.411946 6.621936 7.220401 38 H 6.774106 10.680743 12.745733 8.014955 8.686921 39 H 7.112670 9.693150 9.901272 5.813631 7.362251 40 H 4.914592 7.332803 8.116537 3.663156 5.566503 41 H 6.612282 4.509900 2.585886 2.256495 3.678372 42 H 8.848087 4.500298 2.599057 5.993245 6.027678 43 H 7.294649 2.556663 4.507306 5.767360 5.409819 44 H 4.100227 2.392764 6.145785 3.363365 2.078106 45 H 3.574760 3.902144 6.723262 2.703376 2.047054 46 H 4.193629 4.636018 5.612030 2.599914 5.168537 47 H 3.443607 4.330093 6.662469 3.927617 5.954225 48 H 4.600700 3.464188 4.954989 3.313673 5.241855 6 7 8 9 10 6 N 0.000000 7 N 2.257352 0.000000 8 N 4.454580 6.409520 0.000000 9 N 9.053368 11.163563 7.623087 0.000000 10 C 1.319949 1.359858 5.746122 9.850304 0.000000 11 C 2.201536 1.323353 5.618176 11.213884 2.092856 12 C 2.440580 3.604601 3.290827 9.875126 3.480840 13 C 3.303423 4.371818 2.957942 9.967583 4.274739 14 C 4.637892 5.865160 2.478836 10.041751 5.731978 15 C 5.743606 6.875998 3.202846 10.411132 6.757028 16 C 4.766967 6.431209 1.303086 8.883512 6.024513 17 C 6.111960 8.074341 2.306638 7.755360 7.428806 18 C 5.277394 7.368589 1.380292 6.859512 6.587914 19 C 8.131564 10.296228 6.478702 1.160273 9.013870 20 C 5.617202 7.841662 2.463577 5.384913 6.855836 21 C 6.514417 8.752608 3.726346 4.827313 7.713187 22 C 7.203868 9.452974 4.870530 3.504262 8.298527 23 C 7.098182 9.321804 5.077221 2.594849 8.100732 24 C 6.283640 8.470789 4.247463 3.511327 7.286062 25 C 5.489154 7.690976 2.869173 4.832290 6.621799 26 C 3.988776 4.262865 4.434697 11.336915 4.582983 27 C 4.304369 4.282645 5.236034 11.566860 4.625523 28 C 5.369968 4.814431 6.583924 12.895737 5.439636 29 C 6.083532 5.303494 7.231236 13.950219 6.144568 30 C 5.868512 5.288009 6.677233 13.769954 6.116077 31 C 4.894081 4.790132 5.336571 12.526772 5.388070 32 H 2.101281 2.153568 6.388236 9.576116 1.081178 33 H 3.229626 2.151397 6.087398 12.150195 3.152244 34 H 3.282374 5.023126 1.974771 8.171395 4.403118 35 H 5.126399 6.101747 3.314866 10.926053 6.155914 36 H 6.990863 8.975897 3.349558 7.712142 8.296860 37 H 6.904250 9.085024 4.066573 5.629412 8.125296 38 H 8.031072 10.257772 5.826657 3.486463 9.094686 39 H 6.525154 8.609522 4.887331 3.499156 7.405618 40 H 5.090521 7.188113 2.528589 5.646646 6.195567 41 H 4.078577 4.339239 5.011806 10.797998 4.408001 42 H 7.019047 6.009651 8.308049 14.965083 6.951412 43 H 6.679673 5.985282 7.421137 14.659819 6.906123 44 H 3.263965 3.978148 3.958337 10.752461 4.133847 45 H 2.522983 4.198427 2.654706 8.985429 3.760023 46 H 5.633525 6.911117 3.028002 9.699423 6.636186 47 H 6.655190 7.871355 3.511126 10.622402 7.730566 48 H 6.067179 6.857920 4.202591 11.368506 6.930640 11 12 13 14 15 11 C 0.000000 12 C 2.524747 0.000000 13 C 3.342146 1.554517 0.000000 14 C 4.755996 2.549375 1.564603 0.000000 15 C 5.841059 3.921520 2.560671 1.535322 0.000000 16 C 5.428578 2.945642 2.525332 1.507737 2.491505 17 C 7.205864 4.750175 4.820189 3.919145 4.686905 18 C 6.637663 4.305087 4.262041 3.672102 4.375100 19 C 10.258227 8.803013 8.885515 8.911539 9.308478 20 C 7.327681 5.251824 5.265041 4.935769 5.519069 21 C 8.293860 6.273362 6.496368 6.140198 6.808100 22 C 9.155548 7.336258 7.556618 7.337084 7.927991 23 C 9.150513 7.519566 7.586356 7.531076 7.972592 24 C 8.285957 6.696054 6.568787 6.595365 6.914201 25 C 7.331173 5.517451 5.323138 5.236618 5.601037 26 C 3.207467 2.514753 1.526539 2.538097 3.024686 27 C 3.564778 3.558792 2.535770 3.643736 3.724707 28 C 4.200489 4.696930 3.808508 4.788320 4.728830 29 C 4.529056 5.068636 4.352239 5.131027 5.157933 30 C 4.251890 4.399059 3.849097 4.411280 4.671135 31 C 3.600751 3.127758 2.561908 3.103874 3.626602 32 H 3.137141 4.467588 5.203080 6.643042 7.608758 33 H 1.080324 2.856337 3.535519 4.805508 5.847390 34 H 4.380207 2.653515 1.921726 2.484201 3.040107 35 H 4.871147 2.768672 2.166620 1.091839 2.152374 36 H 8.131093 5.711238 5.880003 4.955624 5.685065 37 H 8.540222 6.434656 6.788172 6.305164 7.081974 38 H 9.982779 8.190428 8.512933 8.264879 8.905652 39 H 8.535989 7.156390 6.911511 7.071135 7.254438 40 H 6.803930 5.055764 4.620979 4.618591 4.827311 41 H 3.855446 3.791570 2.730098 3.897299 3.882650 42 H 5.352515 6.113102 5.435243 6.182470 6.127510 43 H 4.924075 5.088647 4.698022 5.078136 5.374145 44 H 2.742767 1.089534 2.192981 2.802753 4.235480 45 H 3.311665 1.089760 2.179950 2.766357 4.189851 46 H 6.029909 4.213551 2.787286 2.170290 1.092145 47 H 6.793368 4.713490 3.510367 2.169763 1.091962 48 H 5.807075 4.252509 2.822144 2.173975 1.092434 16 17 18 19 20 16 C 0.000000 17 C 2.433040 0.000000 18 C 2.226738 1.365777 0.000000 19 C 7.731660 6.610004 5.699273 0.000000 20 C 3.596640 2.536587 1.474663 4.224691 0.000000 21 C 4.716426 3.033676 2.503703 3.718196 1.401098 22 C 5.972085 4.410119 3.775113 2.452895 2.420800 23 C 6.314173 5.199791 4.264669 1.434611 2.790080 24 C 5.538574 4.938802 3.765085 2.452214 2.421790 25 C 4.156581 3.756162 2.487381 3.717476 1.400970 26 C 3.868826 6.245951 5.759720 10.281645 6.767135 27 C 4.908944 7.275319 6.603442 10.575137 7.425816 28 C 6.157453 8.559117 7.952634 11.922612 8.807099 29 C 6.584575 8.985170 8.566626 12.937796 9.570959 30 C 5.851281 8.178553 7.939549 12.708376 9.076119 31 C 4.499958 6.811431 6.574698 11.445785 7.731760 32 H 6.827383 8.063155 7.131722 8.836208 7.191296 33 H 5.673593 7.574454 7.151102 11.162602 7.997294 34 H 2.485153 4.258678 3.238297 7.112596 3.833497 35 H 2.118171 4.263474 4.325217 9.783088 5.695268 36 H 3.491702 1.079928 2.208962 6.607776 2.939148 37 H 4.822974 2.753993 2.730506 4.583294 2.162622 38 H 6.857735 5.074854 4.647660 2.677418 3.403263 39 H 6.179739 5.874679 4.633357 2.676494 3.404702 40 H 3.781522 4.023545 2.688333 4.590596 2.152755 41 H 4.952144 7.208446 6.362335 9.849651 7.000023 42 H 7.649405 10.051189 9.645856 13.967102 10.646853 43 H 6.480943 8.715528 8.619914 13.580517 9.831091 44 H 3.307600 5.025339 4.863157 9.664327 5.956143 45 H 2.558848 3.911378 3.439075 7.901213 4.323843 46 H 2.775739 4.810150 4.222550 8.633019 5.134852 47 H 2.701512 4.502301 4.435470 9.510276 5.641810 48 H 3.443829 5.718946 5.426315 10.281209 6.560903 21 22 23 24 25 21 C 0.000000 22 C 1.385389 0.000000 23 C 2.407306 1.400626 0.000000 24 C 2.792472 2.430240 1.399810 0.000000 25 C 2.417052 2.791008 2.406192 1.385755 0.000000 26 C 8.017881 9.058233 9.020124 7.934477 6.731135 27 C 8.735630 9.645525 9.411648 8.213831 7.134173 28 C 10.116249 11.030290 10.780250 9.565714 8.506256 29 C 10.838808 11.852411 11.732393 10.576851 9.436374 30 C 10.277001 11.388375 11.429377 10.369020 9.142034 31 C 8.911783 10.044486 10.139874 9.126760 7.869977 32 H 7.965237 8.380928 8.070195 7.301872 6.831384 33 H 8.985421 9.937918 10.000526 9.125531 8.085597 34 H 5.163007 6.043215 5.864919 4.741044 3.563143 35 H 6.785954 8.054279 8.379734 7.533704 6.162600 36 H 2.941512 4.260307 5.269460 5.280855 4.280591 37 H 1.084162 2.132672 3.385303 3.876426 3.404734 38 H 2.145740 1.083836 2.160136 3.412437 3.874825 39 H 3.876537 3.412703 2.159445 1.084070 2.147055 40 H 3.398518 3.874497 3.389245 2.141081 1.083509 41 H 8.331461 9.126613 8.758242 7.504850 6.527015 42 H 11.919541 12.924245 12.779857 11.606283 10.485372 43 H 10.981754 12.145483 12.272745 11.261713 10.002185 44 H 6.884740 8.030483 8.350442 7.609199 6.392965 45 H 5.253437 6.326627 6.601369 5.893777 4.728383 46 H 6.491528 7.484353 7.359901 6.204902 4.970494 47 H 6.842911 8.006784 8.156885 7.190502 5.870710 48 H 7.863486 8.970524 8.967737 7.859564 6.574674 26 27 28 29 30 26 C 0.000000 27 C 1.394208 0.000000 28 C 2.406329 1.385340 0.000000 29 C 2.826013 2.429300 1.385249 0.000000 30 C 2.443640 2.786111 2.380602 1.390089 0.000000 31 C 1.394536 2.378378 2.719873 2.393803 1.384562 32 H 5.553131 5.453088 6.232540 7.027980 7.110574 33 H 3.042112 3.509854 3.887111 3.893314 3.471097 34 H 3.195628 3.615959 4.999934 5.879553 5.632551 35 H 2.738906 4.029125 4.977863 5.021281 4.053399 36 H 7.297853 8.349396 9.626747 10.019569 9.167023 37 H 8.310188 9.165169 10.526649 11.132546 10.447789 38 H 10.025673 10.657625 12.041517 12.831263 12.320782 39 H 8.167240 8.264429 9.569438 10.676040 10.608363 40 H 5.935457 6.223797 7.577099 8.559511 8.357506 41 H 2.146959 1.081634 2.145425 3.402891 3.867628 42 H 3.909118 3.405700 2.148636 1.083273 2.161573 43 H 3.410760 3.868896 3.376860 2.161425 1.083264 44 H 2.764418 3.993994 4.933712 5.003867 4.088272 45 H 3.462178 4.458672 5.682741 6.124571 5.445253 46 H 3.373772 3.753286 4.851024 5.541312 5.287496 47 H 4.022505 4.780620 5.704164 6.009447 5.419988 48 H 2.688849 3.236335 3.993700 4.305927 3.899231 31 32 33 34 35 31 C 0.000000 32 H 6.424049 0.000000 33 H 3.013807 4.167916 0.000000 34 H 4.429443 5.041027 4.943529 0.000000 35 H 2.777517 7.141959 4.707563 3.494328 0.000000 36 H 7.804562 8.887152 8.501109 5.301824 5.208289 37 H 9.065422 8.448626 9.158042 5.702393 6.797110 38 H 10.964460 9.138560 10.764978 7.068645 8.918498 39 H 9.438000 7.322851 9.408776 5.009465 8.072813 40 H 7.140571 6.463852 7.525325 2.764494 5.629368 41 H 3.366857 5.088990 4.081023 3.183215 4.525120 42 H 3.386452 7.785297 4.655362 6.933883 6.026698 43 H 2.136331 7.920277 4.005719 6.552200 4.518624 44 H 2.855845 5.169357 2.706296 3.628070 2.577736 45 H 4.131112 4.609096 3.799106 2.530608 3.107111 46 H 4.281274 7.378595 6.198202 2.599623 3.060599 47 H 4.417767 8.583652 6.759460 3.864260 2.505879 48 H 3.089925 7.819350 5.660562 3.696350 2.473344 36 37 38 39 40 36 H 0.000000 37 H 2.337460 0.000000 38 H 4.724476 2.455114 0.000000 39 H 6.290650 4.960467 4.308506 0.000000 40 H 4.747338 4.301365 4.958322 2.469733 0.000000 41 H 8.285111 8.873698 10.162532 7.449965 5.568842 42 H 11.080667 12.215552 13.906572 11.667860 9.589961 43 H 9.652229 11.066469 13.044120 11.555647 9.261806 44 H 5.915042 6.892347 8.823223 8.138158 5.990489 45 H 4.824328 5.384821 7.146550 6.461262 4.437609 46 H 5.819058 6.922251 8.508885 6.429527 4.088212 47 H 5.391674 7.024370 8.936899 7.606016 5.205208 48 H 6.715001 8.138827 9.958162 8.124824 5.737573 41 42 43 44 45 41 H 0.000000 42 H 4.288283 0.000000 43 H 4.950506 2.516823 0.000000 44 H 4.468907 6.000681 4.575780 0.000000 45 H 4.519823 7.179736 6.109070 1.769032 0.000000 46 H 3.602762 6.505226 6.110637 4.763787 4.383300 47 H 4.963189 6.930609 5.986038 4.907447 4.846985 48 H 3.590132 5.208652 4.591952 4.454722 4.757677 46 47 48 46 H 0.000000 47 H 1.775769 0.000000 48 H 1.775796 1.770351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344881 0.0731456 0.0650972 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.3901751597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3477298837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.020831 0.005999 -0.007403 Rot= 1.000000 -0.000110 0.000546 -0.000378 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3638 3427. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3655 3469. Error on total polarization charges = 0.01052 SCF Done: E(RwB97XD) = -1794.99738849 A.U. after 11 cycles NFock= 11 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 -0.000152857 0.000726330 -0.000240407 2 9 -0.000096760 0.001372401 0.000041224 3 9 -0.000697781 0.000145610 0.000315751 4 8 -0.001289729 -0.000992279 0.001667525 5 7 0.001146214 -0.000398210 0.001122130 6 7 -0.000412953 -0.001913304 0.001306280 7 7 -0.000783478 0.000673391 -0.000874612 8 7 0.000194074 0.000087837 -0.001089460 9 7 -0.000250731 0.000413923 -0.000820067 10 6 -0.003111222 0.000271051 -0.001546392 11 6 0.001993191 0.000906491 0.000432777 12 6 0.001733245 0.000109124 -0.000377017 13 6 -0.000959600 0.000052379 -0.000000621 14 6 0.000100264 -0.000006772 0.000740767 15 6 0.000208284 -0.000029925 0.000228990 16 6 -0.000070758 -0.000983634 0.000023087 17 6 -0.000091306 -0.000131531 -0.000293180 18 6 0.000761935 -0.000140101 -0.000242973 19 6 0.000303102 -0.000746656 0.001595873 20 6 0.000407172 -0.000086975 0.000060754 21 6 0.000411598 -0.000303979 -0.000874406 22 6 0.000579910 -0.000176338 -0.000727490 23 6 0.000240041 0.000114122 -0.000245649 24 6 -0.000805442 0.000255332 0.000683143 25 6 -0.000767051 0.000273294 0.000218248 26 6 -0.000234720 -0.001090580 -0.000468285 27 6 0.000028826 0.000131672 0.000377773 28 6 0.000535893 0.000043331 -0.000179043 29 6 0.000278443 -0.000223298 -0.000129321 30 6 -0.000017182 -0.000104764 0.000234403 31 6 0.000136776 0.000273977 0.000010855 32 1 -0.000331712 -0.000078061 -0.000158456 33 1 0.000300224 0.000080429 -0.000357361 34 1 0.000688127 0.001124743 -0.000142062 35 1 0.000310600 -0.000294859 0.000342588 36 1 0.000075443 -0.000033302 -0.000107354 37 1 -0.000135824 0.000162832 -0.000108638 38 1 0.000334652 -0.000126073 0.000043119 39 1 0.000001492 0.000026405 0.000292823 40 1 -0.000209504 0.000174939 -0.000034114 41 1 0.000069725 0.000040022 0.000105578 42 1 0.000099052 -0.000050242 0.000081073 43 1 -0.000106543 0.000004814 0.000067060 44 1 -0.000523761 0.000561852 -0.000870888 45 1 0.000241566 0.000041258 0.000069617 46 1 -0.000148153 0.000002303 -0.000206822 47 1 -0.000197208 -0.000205881 -0.000014571 48 1 0.000214425 0.000046901 0.000047751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111222 RMS 0.000636890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002626686 RMS 0.000616588 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.20D-04 DEPred=-3.25D-04 R=-3.68D-01 Trust test=-3.68D-01 RLast= 2.09D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00228 0.00281 0.00301 0.00560 0.00741 Eigenvalues --- 0.01024 0.01103 0.01248 0.01445 0.01513 Eigenvalues --- 0.01612 0.01695 0.01703 0.01783 0.01797 Eigenvalues --- 0.02030 0.02098 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02208 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02261 0.02272 0.02276 0.02369 0.02453 Eigenvalues --- 0.02469 0.02527 0.02570 0.04221 0.04472 Eigenvalues --- 0.04758 0.05374 0.05458 0.05559 0.05619 Eigenvalues --- 0.05807 0.06619 0.07287 0.09464 0.12551 Eigenvalues --- 0.14984 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16053 0.16576 Eigenvalues --- 0.17414 0.17662 0.19682 0.21947 0.22108 Eigenvalues --- 0.22363 0.22730 0.23341 0.23512 0.23719 Eigenvalues --- 0.23759 0.24435 0.24635 0.24873 0.24977 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26052 0.27226 0.28463 0.28945 0.29010 Eigenvalues --- 0.30646 0.31440 0.32965 0.34183 0.34503 Eigenvalues --- 0.34541 0.34626 0.34650 0.34828 0.35170 Eigenvalues --- 0.35402 0.35479 0.35505 0.35555 0.35565 Eigenvalues --- 0.35603 0.35642 0.35824 0.35906 0.36032 Eigenvalues --- 0.36245 0.38345 0.40136 0.41956 0.42609 Eigenvalues --- 0.43189 0.43242 0.44280 0.45836 0.46294 Eigenvalues --- 0.46802 0.46828 0.46960 0.47146 0.47519 Eigenvalues --- 0.47928 0.48150 0.48315 0.49806 0.51833 Eigenvalues --- 0.52178 0.53686 0.54031 0.56020 0.59537 Eigenvalues --- 0.62495 0.64320 1.28224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.14565261D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41364 0.52237 0.06399 Iteration 1 RMS(Cart)= 0.11248538 RMS(Int)= 0.00128482 Iteration 2 RMS(Cart)= 0.00372021 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 -0.00046 0.00190 -0.00409 -0.00219 3.27488 R2 3.24519 0.00039 0.00097 -0.00144 -0.00047 3.24472 R3 2.55844 0.00040 0.00152 -0.00265 -0.00113 2.55731 R4 2.54343 -0.00077 -0.00337 0.00599 0.00262 2.54605 R5 2.65611 -0.00031 -0.00304 0.00557 0.00253 2.65863 R6 1.84142 -0.00078 -0.00255 0.00444 0.00189 1.84331 R7 2.55746 -0.00156 -0.00043 -0.00006 -0.00048 2.55698 R8 2.53820 0.00117 0.00207 -0.00323 -0.00116 2.53704 R9 2.73916 -0.00126 -0.00354 0.00575 0.00221 2.74137 R10 2.49434 -0.00002 -0.00026 0.00048 0.00022 2.49456 R11 2.56976 -0.00016 -0.00017 0.00019 0.00001 2.56977 R12 2.50077 -0.00263 -0.00268 0.00374 0.00106 2.50183 R13 2.46248 -0.00057 -0.00133 0.00227 0.00094 2.46341 R14 2.60837 -0.00061 -0.00062 0.00080 0.00017 2.60855 R15 2.19260 -0.00085 -0.00056 0.00085 0.00029 2.19289 R16 2.04313 -0.00037 -0.00027 0.00018 -0.00009 2.04304 R17 2.04152 0.00008 0.00032 -0.00054 -0.00022 2.04130 R18 2.93761 -0.00061 -0.00085 0.00098 0.00013 2.93774 R19 2.05892 0.00090 0.00088 -0.00087 0.00001 2.05893 R20 2.05935 0.00003 0.00070 -0.00130 -0.00060 2.05874 R21 2.95667 -0.00065 -0.00183 0.00287 0.00104 2.95771 R22 2.88474 -0.00024 0.00097 -0.00218 -0.00121 2.88354 R23 2.90134 0.00011 -0.00006 0.00024 0.00018 2.90152 R24 2.84921 -0.00170 -0.00224 0.00273 0.00049 2.84970 R25 2.06328 -0.00049 0.00034 -0.00105 -0.00071 2.06256 R26 2.06386 -0.00015 -0.00022 0.00028 0.00006 2.06391 R27 2.06351 0.00027 0.00032 -0.00036 -0.00004 2.06347 R28 2.06440 -0.00003 0.00000 -0.00002 -0.00003 2.06438 R29 2.58094 0.00051 0.00032 -0.00032 0.00000 2.58095 R30 2.04077 -0.00012 -0.00011 0.00009 -0.00001 2.04075 R31 2.78671 0.00013 -0.00014 0.00039 0.00025 2.78696 R32 2.71102 0.00065 0.00079 -0.00099 -0.00020 2.71082 R33 2.64769 -0.00076 -0.00088 0.00115 0.00027 2.64796 R34 2.64745 -0.00108 -0.00101 0.00118 0.00017 2.64762 R35 2.61801 0.00040 -0.00008 0.00042 0.00033 2.61834 R36 2.04877 0.00014 0.00039 -0.00061 -0.00023 2.04854 R37 2.64680 -0.00099 -0.00069 0.00063 -0.00006 2.64674 R38 2.04815 -0.00002 0.00017 -0.00035 -0.00017 2.04798 R39 2.64526 -0.00060 -0.00063 0.00078 0.00015 2.64541 R40 2.61870 0.00048 0.00002 0.00027 0.00030 2.61900 R41 2.04860 -0.00011 0.00009 -0.00027 -0.00018 2.04842 R42 2.04754 0.00000 0.00009 -0.00017 -0.00008 2.04745 R43 2.63467 -0.00029 -0.00018 0.00013 -0.00005 2.63463 R44 2.63529 0.00077 0.00023 0.00008 0.00031 2.63560 R45 2.61791 -0.00027 0.00035 -0.00087 -0.00051 2.61740 R46 2.04399 0.00007 -0.00008 0.00022 0.00014 2.04413 R47 2.61774 -0.00038 0.00016 -0.00058 -0.00042 2.61733 R48 2.62689 0.00021 -0.00004 0.00022 0.00018 2.62706 R49 2.04709 -0.00008 0.00000 -0.00007 -0.00007 2.04702 R50 2.61644 -0.00015 -0.00029 0.00047 0.00018 2.61663 R51 2.04707 0.00006 0.00014 -0.00021 -0.00007 2.04700 A1 1.56464 -0.00091 -0.00144 0.00172 0.00029 1.56493 A2 1.85495 0.00023 0.00418 -0.00746 -0.00328 1.85167 A3 1.91042 0.00113 -0.00021 0.00191 0.00170 1.91212 A4 2.11278 -0.00065 -0.00218 0.00324 0.00107 2.11384 A5 2.25769 -0.00048 0.00213 -0.00464 -0.00252 2.25517 A6 1.79382 -0.00245 -0.00061 -0.00196 -0.00257 1.79125 A7 1.78913 -0.00142 0.00026 -0.00266 -0.00239 1.78673 A8 1.95704 -0.00025 -0.00052 0.00066 0.00014 1.95718 A9 2.00314 0.00244 0.00059 0.00226 0.00285 2.00599 A10 2.12586 -0.00126 -0.00012 -0.00154 -0.00166 2.12420 A11 2.15415 -0.00117 -0.00046 -0.00072 -0.00118 2.15296 A12 1.92826 0.00030 -0.00004 0.00046 0.00042 1.92868 A13 2.14292 0.00023 -0.00021 0.00097 0.00077 2.14369 A14 2.21192 -0.00053 0.00029 -0.00152 -0.00123 2.21070 A15 1.95274 0.00059 -0.00094 0.00248 0.00154 1.95428 A16 1.90310 -0.00022 0.00215 -0.00522 -0.00306 1.90003 A17 1.86027 -0.00026 -0.00051 0.00096 0.00045 1.86072 A18 1.93467 -0.00055 -0.00313 0.00433 0.00120 1.93587 A19 1.91650 0.00009 0.00146 -0.00192 -0.00046 1.91604 A20 1.89427 0.00035 0.00115 -0.00088 0.00026 1.89453 A21 1.91354 0.00013 0.00111 -0.00286 -0.00175 1.91179 A22 1.93000 -0.00131 -0.00516 0.00730 0.00215 1.93214 A23 1.87020 0.00054 0.00094 -0.00159 -0.00066 1.86954 A24 1.91354 0.00117 0.00038 0.00188 0.00226 1.91581 A25 1.90954 -0.00144 -0.00131 0.00041 -0.00089 1.90865 A26 1.92652 0.00088 0.00406 -0.00528 -0.00123 1.92529 A27 1.94404 0.00059 -0.00128 0.00167 0.00042 1.94446 A28 1.92944 -0.00079 -0.00694 0.01068 0.00375 1.93319 A29 1.88445 0.00010 0.00313 -0.00443 -0.00132 1.88313 A30 1.91840 -0.00061 -0.00077 -0.00132 -0.00205 1.91636 A31 1.89985 -0.00019 0.00291 -0.00511 -0.00219 1.89766 A32 1.88619 0.00094 0.00326 -0.00191 0.00133 1.88752 A33 1.92404 0.00025 -0.00155 0.00336 0.00182 1.92586 A34 1.92351 0.00014 0.00146 -0.00235 -0.00089 1.92262 A35 1.92884 -0.00017 -0.00013 -0.00019 -0.00032 1.92852 A36 1.89871 -0.00013 0.00059 -0.00117 -0.00059 1.89813 A37 1.89815 -0.00014 -0.00107 0.00147 0.00041 1.89856 A38 1.88985 0.00005 0.00072 -0.00118 -0.00045 1.88940 A39 1.98364 0.00110 0.00125 -0.00126 0.00000 1.98364 A40 2.14253 0.00150 -0.00036 0.00242 0.00206 2.14459 A41 2.15687 -0.00260 -0.00080 -0.00153 -0.00233 2.15454 A42 1.92487 0.00047 0.00034 0.00009 0.00043 1.92530 A43 2.11032 -0.00021 0.00105 -0.00229 -0.00124 2.10907 A44 2.24777 -0.00026 -0.00138 0.00222 0.00083 2.24861 A45 1.99447 -0.00041 0.00038 -0.00129 -0.00091 1.99356 A46 2.08137 0.00023 -0.00040 0.00108 0.00068 2.08205 A47 2.20731 0.00018 0.00002 0.00021 0.00023 2.20754 A48 2.11256 0.00020 0.00075 -0.00117 -0.00042 2.11215 A49 2.08986 0.00022 -0.00015 0.00060 0.00044 2.09030 A50 2.08076 -0.00042 -0.00060 0.00057 -0.00002 2.08073 A51 2.10538 0.00030 0.00039 -0.00036 0.00003 2.10541 A52 2.10180 -0.00033 -0.00113 0.00159 0.00046 2.10226 A53 2.07589 0.00003 0.00071 -0.00119 -0.00048 2.07541 A54 2.08657 0.00033 0.00093 -0.00134 -0.00041 2.08616 A55 2.09773 0.00020 0.00121 -0.00179 -0.00058 2.09715 A56 2.09884 -0.00053 -0.00213 0.00313 0.00099 2.09984 A57 2.09080 0.00014 0.00048 -0.00071 -0.00023 2.09057 A58 2.09083 0.00064 0.00154 -0.00211 -0.00057 2.09026 A59 2.10155 -0.00078 -0.00201 0.00282 0.00081 2.10235 A60 2.08554 0.00055 0.00161 -0.00230 -0.00070 2.08485 A61 2.09860 -0.00055 -0.00211 0.00309 0.00099 2.09958 A62 2.09904 0.00000 0.00050 -0.00079 -0.00029 2.09875 A63 2.10652 0.00003 -0.00032 0.00063 0.00030 2.10683 A64 2.08668 -0.00029 -0.00143 0.00218 0.00076 2.08744 A65 2.08996 0.00026 0.00176 -0.00282 -0.00107 2.08889 A66 2.10192 -0.00166 -0.00131 0.00033 -0.00097 2.10095 A67 2.13822 0.00157 0.00095 -0.00003 0.00093 2.13915 A68 2.04284 0.00008 0.00017 -0.00019 -0.00001 2.04283 A69 2.09319 0.00013 0.00052 -0.00085 -0.00032 2.09287 A70 2.08968 -0.00012 -0.00112 0.00194 0.00082 2.09050 A71 2.10031 -0.00001 0.00059 -0.00108 -0.00049 2.09981 A72 2.06816 0.00010 0.00134 -0.00238 -0.00104 2.06711 A73 2.07662 -0.00013 -0.00021 0.00028 0.00006 2.07669 A74 2.13840 0.00003 -0.00113 0.00211 0.00098 2.13939 A75 2.06183 0.00003 0.00081 -0.00155 -0.00074 2.06109 A76 2.10351 -0.00012 -0.00183 0.00328 0.00145 2.10496 A77 2.11784 0.00009 0.00102 -0.00173 -0.00071 2.11713 A78 2.08133 0.00017 -0.00003 0.00034 0.00031 2.08163 A79 2.11760 0.00002 0.00095 -0.00173 -0.00078 2.11682 A80 2.08426 -0.00020 -0.00092 0.00139 0.00047 2.08473 A81 2.08201 0.00116 0.00122 -0.00098 0.00023 2.08224 A82 2.05241 -0.00071 -0.00092 0.00084 -0.00008 2.05233 A83 2.14874 -0.00045 -0.00032 0.00013 -0.00020 2.14855 A84 3.13207 0.00086 0.00832 -0.00004 0.00828 3.14035 A85 3.14697 -0.00034 -0.00610 0.00558 -0.00052 3.14646 D1 0.00577 -0.00019 -0.00563 0.00817 0.00255 0.00832 D2 3.12947 -0.00032 0.00497 -0.01479 -0.00986 3.11961 D3 0.00365 0.00016 0.00388 -0.00491 -0.00103 0.00262 D4 -3.11688 0.00009 0.00368 -0.00568 -0.00199 -3.11887 D5 1.26581 0.00005 -0.03121 0.04938 0.01817 1.28398 D6 -0.84615 -0.00065 -0.02911 0.04422 0.01511 -0.83104 D7 -2.94661 -0.00129 -0.03162 0.04740 0.01577 -2.93083 D8 0.00412 0.00011 0.00149 -0.00153 -0.00004 0.00408 D9 3.07939 0.00009 -0.00202 0.00554 0.00351 3.08291 D10 -0.00532 -0.00011 -0.00102 0.00066 -0.00037 -0.00569 D11 -3.13400 -0.00018 -0.00528 0.00801 0.00273 -3.13127 D12 -3.07343 -0.00010 0.00311 -0.00760 -0.00449 -3.07792 D13 0.08107 -0.00017 -0.00115 -0.00024 -0.00140 0.07968 D14 -1.58604 -0.00026 -0.01210 0.02186 0.00977 -1.57628 D15 2.55074 0.00019 -0.00900 0.01836 0.00936 2.56011 D16 0.50911 0.00003 -0.01118 0.02155 0.01038 0.51948 D17 1.47465 -0.00022 -0.01654 0.03085 0.01431 1.48896 D18 -0.67174 0.00023 -0.01345 0.02735 0.01390 -0.65784 D19 -2.71338 0.00007 -0.01562 0.03053 0.01492 -2.69847 D20 -0.00171 -0.00008 -0.00153 0.00196 0.00043 -0.00128 D21 3.13120 0.00001 -0.00019 0.00058 0.00039 3.13160 D22 -0.00134 0.00002 0.00094 -0.00158 -0.00064 -0.00198 D23 -3.13410 -0.00008 -0.00042 -0.00018 -0.00059 -3.13469 D24 0.00395 0.00005 0.00008 0.00049 0.00057 0.00452 D25 3.13200 0.00013 0.00454 -0.00720 -0.00265 3.12934 D26 -0.01351 0.00016 0.00572 -0.00904 -0.00333 -0.01684 D27 -3.13704 0.00024 -0.00497 0.01409 0.00911 -3.12793 D28 0.01665 -0.00005 -0.00266 0.00519 0.00253 0.01918 D29 -3.13359 -0.00008 -0.00355 0.00576 0.00220 -3.13139 D30 0.96427 0.00035 0.00135 -0.00220 -0.00085 0.96342 D31 3.08615 -0.00045 -0.00408 0.00622 0.00214 3.08828 D32 -1.08199 0.00046 0.00034 0.00114 0.00148 -1.08052 D33 3.09266 0.00009 0.00124 -0.00409 -0.00286 3.08980 D34 -1.06865 -0.00070 -0.00419 0.00433 0.00013 -1.06852 D35 1.04640 0.00021 0.00023 -0.00075 -0.00053 1.04587 D36 -1.09766 0.00024 0.00162 -0.00369 -0.00207 -1.09973 D37 1.02422 -0.00056 -0.00381 0.00473 0.00092 1.02514 D38 3.13927 0.00035 0.00061 -0.00035 0.00026 3.13953 D39 -1.00570 -0.00055 -0.01923 -0.06764 -0.08687 -1.09257 D40 1.13256 -0.00148 -0.02588 -0.06065 -0.08655 1.04601 D41 -3.09072 -0.00073 -0.02404 -0.05956 -0.08360 3.10887 D42 -3.11766 -0.00063 -0.01757 -0.06999 -0.08756 3.07797 D43 -0.97941 -0.00156 -0.02422 -0.06300 -0.08724 -1.06664 D44 1.08051 -0.00081 -0.02238 -0.06191 -0.08428 0.99622 D45 1.06075 -0.00015 -0.01878 -0.06836 -0.08712 0.97363 D46 -3.08418 -0.00108 -0.02543 -0.06137 -0.08680 3.11220 D47 -1.02427 -0.00033 -0.02359 -0.06027 -0.08385 -1.10812 D48 -0.05937 0.00035 0.02268 0.00345 0.02613 -0.03324 D49 3.10474 0.00083 0.03067 -0.00177 0.02889 3.13363 D50 2.01398 0.00002 0.02383 -0.00064 0.02318 2.03717 D51 -1.10509 0.00051 0.03181 -0.00587 0.02595 -1.07915 D52 -2.16203 0.00110 0.02602 -0.00139 0.02464 -2.13739 D53 1.00207 0.00159 0.03401 -0.00661 0.02740 1.02948 D54 1.01627 -0.00050 -0.00904 0.01748 0.00844 1.02471 D55 3.11241 -0.00042 -0.00837 0.01667 0.00830 3.12071 D56 -1.08260 -0.00038 -0.00662 0.01358 0.00697 -1.07563 D57 -1.12832 0.00053 0.00115 0.00366 0.00481 -1.12351 D58 0.96782 0.00061 0.00182 0.00285 0.00467 0.97249 D59 3.05600 0.00066 0.00357 -0.00024 0.00333 3.05933 D60 3.09212 -0.00014 -0.00410 0.00978 0.00568 3.09780 D61 -1.09493 -0.00006 -0.00343 0.00897 0.00554 -1.08939 D62 0.99325 -0.00002 -0.00168 0.00588 0.00420 0.99745 D63 2.39451 -0.00008 -0.00551 0.00185 -0.00366 2.39086 D64 -0.76675 -0.00017 0.00613 -0.02339 -0.01725 -0.78400 D65 -1.73551 -0.00029 -0.01229 0.01033 -0.00198 -1.73748 D66 1.38641 -0.00039 -0.00065 -0.01491 -0.01557 1.37085 D67 0.33566 -0.00032 -0.00727 0.00228 -0.00500 0.33066 D68 -2.82560 -0.00041 0.00437 -0.02296 -0.01859 -2.84419 D69 -0.01200 -0.00010 -0.00161 0.00103 -0.00058 -0.01258 D70 3.13897 -0.00006 -0.00063 0.00040 -0.00023 3.13875 D71 3.10641 -0.00002 -0.00136 0.00181 0.00045 3.10686 D72 -0.02580 0.00002 -0.00038 0.00118 0.00080 -0.02500 D73 2.82531 0.00006 -0.00047 0.00244 0.00196 2.82727 D74 -0.31347 0.00004 -0.00123 0.00351 0.00229 -0.31118 D75 -0.32609 0.00001 -0.00149 0.00308 0.00159 -0.32450 D76 2.81832 -0.00001 -0.00224 0.00415 0.00191 2.82023 D77 3.13339 -0.00002 -0.00187 0.00325 0.00138 3.13477 D78 -0.02476 -0.00006 -0.00335 0.00550 0.00215 -0.02260 D79 -0.01101 0.00000 -0.00113 0.00218 0.00106 -0.00995 D80 3.11404 -0.00004 -0.00260 0.00443 0.00183 3.11587 D81 -3.13738 0.00003 0.00195 -0.00324 -0.00129 -3.13867 D82 -0.00335 0.00005 0.00296 -0.00485 -0.00189 -0.00524 D83 0.00698 0.00001 0.00121 -0.00218 -0.00097 0.00600 D84 3.14101 0.00003 0.00222 -0.00379 -0.00157 3.13944 D85 0.00786 -0.00002 -0.00006 -0.00019 -0.00024 0.00762 D86 3.14005 -0.00002 -0.00028 0.00024 -0.00005 3.14001 D87 -3.11742 0.00002 0.00142 -0.00243 -0.00101 -3.11843 D88 0.01477 0.00002 0.00119 -0.00201 -0.00082 0.01395 D89 3.13697 0.00003 0.00152 -0.00246 -0.00095 3.13603 D90 -0.00063 0.00003 0.00118 -0.00186 -0.00068 -0.00131 D91 0.00479 0.00003 0.00173 -0.00286 -0.00113 0.00366 D92 -3.13282 0.00003 0.00139 -0.00226 -0.00087 -3.13368 D93 -3.14094 -0.00002 -0.00144 0.00247 0.00103 -3.13991 D94 0.00476 -0.00004 -0.00197 0.00319 0.00122 0.00598 D95 -0.00334 -0.00002 -0.00110 0.00187 0.00077 -0.00257 D96 -3.14082 -0.00004 -0.00164 0.00259 0.00095 -3.13987 D97 0.00011 0.00000 -0.00010 0.00017 0.00007 0.00017 D98 -3.13391 -0.00002 -0.00111 0.00177 0.00066 -3.13325 D99 3.13759 0.00002 0.00043 -0.00054 -0.00011 3.13747 D100 0.00357 0.00000 -0.00058 0.00106 0.00048 0.00405 D101 -3.11193 0.00008 0.00287 -0.00247 0.00040 -3.11153 D102 0.02567 0.00017 0.00122 0.00210 0.00332 0.02899 D103 0.00834 -0.00036 -0.00468 0.00248 -0.00220 0.00614 D104 -3.13724 -0.00027 -0.00632 0.00705 0.00072 -3.13652 D105 -0.02293 0.00042 -0.00109 0.00588 0.00479 -0.01814 D106 3.11076 -0.00015 -0.00376 0.00365 -0.00011 3.11066 D107 3.14046 0.00091 0.00667 0.00081 0.00748 -3.13524 D108 -0.00903 0.00035 0.00400 -0.00142 0.00258 -0.00645 D109 3.13631 0.00016 0.00228 -0.00180 0.00048 3.13679 D110 -0.00235 0.00012 0.00237 -0.00217 0.00020 -0.00216 D111 -0.00126 0.00006 0.00394 -0.00640 -0.00246 -0.00373 D112 -3.13993 0.00003 0.00403 -0.00678 -0.00275 3.14051 D113 3.14102 0.00012 0.00103 0.00025 0.00128 -3.14089 D114 0.00182 -0.00008 -0.00109 0.00108 -0.00001 0.00181 D115 -0.00352 0.00015 0.00094 0.00062 0.00156 -0.00196 D116 3.14047 -0.00005 -0.00117 0.00145 0.00027 3.14074 D117 0.00302 -0.00018 -0.00171 0.00050 -0.00122 0.00180 D118 -3.13864 -0.00030 -0.00216 -0.00061 -0.00276 -3.14140 D119 -3.14099 0.00003 0.00042 -0.00033 0.00009 -3.14090 D120 0.00054 -0.00010 -0.00002 -0.00143 -0.00146 -0.00092 D121 3.13718 -0.00063 -0.00341 -0.00228 -0.00569 3.13149 D122 0.00336 -0.00008 -0.00080 -0.00008 -0.00088 0.00248 D123 -0.00435 -0.00050 -0.00298 -0.00120 -0.00418 -0.00853 D124 -3.13817 0.00005 -0.00037 0.00101 0.00064 -3.13753 Item Value Threshold Converged? Maximum Force 0.002627 0.000002 NO RMS Force 0.000617 0.000001 NO Maximum Displacement 0.438797 0.000006 NO RMS Displacement 0.113099 0.000004 NO Predicted change in Energy=-3.854891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993165 7.918347 6.703896 2 9 0 -2.004158 10.787416 2.796117 3 9 0 2.457955 9.408800 0.046273 4 8 0 1.072931 8.436648 4.530375 5 7 0 1.105154 11.237491 5.059462 6 7 0 2.145042 10.999028 5.891709 7 7 0 2.680436 12.610726 4.401353 8 7 0 -0.509527 7.363793 6.505523 9 7 0 3.794206 4.216293 11.952511 10 6 0 3.061330 11.844773 5.458456 11 6 0 1.443587 12.193685 4.179927 12 6 0 -0.114273 10.455892 5.140401 13 6 0 -0.064821 9.203885 4.220203 14 6 0 -1.369269 8.358999 4.405361 15 6 0 -1.400930 7.159632 3.447227 16 6 0 -1.497684 7.878914 5.829117 17 6 0 -2.209280 7.207494 8.056083 18 6 0 -0.890183 6.988239 7.778127 19 6 0 3.002336 4.688467 11.247821 20 6 0 0.110831 6.397534 8.685905 21 6 0 -0.109139 6.347335 10.068859 22 6 0 0.833236 5.783260 10.913572 23 6 0 2.019943 5.267486 10.377508 24 6 0 2.256341 5.317665 8.998637 25 6 0 1.303724 5.880300 8.163941 26 6 0 0.076119 9.649127 2.767526 27 6 0 1.211680 9.309953 2.033214 28 6 0 1.345965 9.749300 0.726556 29 6 0 0.385514 10.524330 0.097932 30 6 0 -0.754053 10.865505 0.817371 31 6 0 -0.887029 10.425517 2.123514 32 1 0 4.033877 11.917073 5.925115 33 1 0 0.766416 12.557380 3.420972 34 1 0 0.881459 8.001175 5.381951 35 1 0 -2.221249 9.005095 4.186324 36 1 0 -2.758770 6.977963 8.956975 37 1 0 -1.014311 6.763063 10.496622 38 1 0 0.655856 5.749809 11.982179 39 1 0 3.174978 4.916272 8.586337 40 1 0 1.479381 5.914076 7.095344 41 1 0 1.984630 8.705103 2.487959 42 1 0 0.523823 10.851192 -0.925508 43 1 0 -1.537866 11.469326 0.376444 44 1 0 -0.959356 11.093986 4.883955 45 1 0 -0.217016 10.145763 6.179701 46 1 0 -0.533459 6.517365 3.614071 47 1 0 -2.307969 6.573342 3.608090 48 1 0 -1.392606 7.499186 2.408951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947770 0.000000 3 F 8.732703 5.419656 0.000000 4 O 4.639608 4.242904 4.792759 0.000000 5 N 5.524229 3.872095 5.505111 2.850560 0.000000 6 N 6.045777 5.181055 6.065959 3.093290 1.353095 7 N 7.714265 5.276994 5.410041 4.474779 2.190980 8 N 2.552516 5.264486 7.396615 2.748891 4.438899 9 N 9.344601 12.674393 13.057802 8.961297 10.200115 10 C 7.322899 5.819383 5.965714 4.053440 2.086770 11 C 6.658356 3.972338 5.086415 3.791507 1.342544 12 C 4.143871 3.029396 5.801974 2.420523 1.450673 13 C 4.049264 2.880385 4.881401 1.406889 2.491737 14 C 2.848591 2.981604 5.895030 2.446630 3.851797 15 C 3.703614 3.734788 5.613932 2.987301 5.050613 16 C 1.732991 4.232610 7.171396 2.933574 4.318238 17 C 1.717032 6.365937 9.528163 4.971353 6.017150 18 C 2.538032 6.363577 8.766454 4.061970 5.424818 19 C 8.186905 11.562589 12.167686 7.930672 9.207867 20 C 3.984473 7.644204 9.445632 4.727797 6.129026 21 C 4.701985 8.729158 10.789568 6.036334 7.105083 22 C 6.076291 9.949143 11.570758 6.916873 8.005822 23 C 6.756756 10.204926 11.138975 6.717842 8.047324 24 C 6.291796 9.302756 9.844940 5.576189 7.203240 25 C 4.974799 7.989706 8.926314 4.448706 6.194894 26 C 5.283097 2.371513 3.624378 2.360376 2.972336 27 C 6.436812 3.620294 2.347532 2.649098 3.589558 28 C 7.609798 4.072357 1.347311 4.033192 4.587677 29 C 7.864183 3.613855 2.354164 4.947474 5.063917 30 C 6.953455 2.341857 3.610204 4.798292 4.646542 31 C 5.630418 1.353271 4.066640 3.686464 3.639765 32 H 8.122538 6.893810 6.582988 4.777641 3.128674 33 H 6.814152 3.346535 4.915633 4.278452 2.131079 34 H 4.094766 4.772469 5.739008 0.975439 3.260028 35 H 2.848692 2.270787 6.260826 3.360524 4.100113 36 H 2.452678 7.282687 10.607723 6.033613 6.947237 37 H 4.431175 8.744883 11.325473 6.538621 7.353594 38 H 6.773344 10.809111 12.613549 7.932367 8.845368 39 H 7.113510 9.737578 9.676240 5.767364 7.528668 40 H 4.916707 7.373455 7.928436 3.620448 5.711709 41 H 6.570506 4.510147 2.584774 2.252715 3.714714 42 H 8.898235 4.499472 2.601100 5.991511 6.025532 43 H 7.400269 2.556804 4.507923 5.767888 5.382375 44 H 4.187272 2.354711 6.158005 3.364022 2.076920 45 H 3.597661 3.879979 6.731829 2.702834 2.048155 46 H 4.190456 4.589699 5.480705 2.665286 5.201327 47 H 3.444205 4.302328 6.590933 3.969005 5.959042 48 H 4.602611 3.366950 4.904661 3.384988 5.219094 6 7 8 9 10 6 N 0.000000 7 N 2.259509 0.000000 8 N 4.542955 6.491048 0.000000 9 N 9.244380 11.345792 7.622241 0.000000 10 C 1.320066 1.359865 5.824650 10.045076 0.000000 11 C 2.202145 1.323914 5.705340 11.383201 2.091284 12 C 2.442123 3.605538 3.403066 10.030635 3.480604 13 C 3.301510 4.379020 2.967557 9.977813 4.275556 14 C 4.639975 5.871739 2.477957 10.039072 5.734966 15 C 5.769781 6.876215 3.192093 10.391946 6.775496 16 C 4.796716 6.471882 1.303583 8.883403 6.053927 17 C 6.166066 8.152380 2.306041 7.757015 7.485409 18 C 5.371926 7.467549 1.380384 6.859494 6.676919 19 C 8.321423 10.475684 6.479193 1.160428 9.205050 20 C 5.754937 7.972705 2.464258 5.384773 6.985290 21 C 6.645914 8.895641 3.727045 4.829657 7.844075 22 C 7.358273 9.614335 4.871549 3.507438 8.453675 23 C 7.279328 9.490725 5.077892 2.594928 8.279025 24 C 6.476363 8.631548 4.248798 3.507623 7.468870 25 C 5.663235 7.832691 2.870363 4.829564 6.781132 26 C 3.982862 4.268832 4.420222 11.300611 4.579677 27 C 4.314177 4.319772 5.172199 11.445840 4.645298 28 C 5.373932 4.844864 6.521500 12.752651 5.452005 29 C 6.073642 5.304635 7.200508 13.854297 6.135045 30 C 5.845638 5.261790 6.684074 13.743726 6.087346 31 C 4.870489 4.763454 5.358980 12.533061 5.359633 32 H 2.100385 2.152860 6.458463 9.782073 1.081132 33 H 3.230110 2.151154 6.173802 12.309687 3.150521 34 H 3.292965 5.044389 1.898292 8.122911 4.419382 35 H 5.093978 6.088788 3.317009 10.928494 6.130883 36 H 7.043592 9.059066 3.349264 7.716318 8.354581 37 H 7.009289 9.219470 4.067499 5.632716 8.235152 38 H 8.177151 10.423053 5.827248 3.493106 9.246288 39 H 6.732140 8.772873 4.888325 3.493500 7.602676 40 H 5.267692 7.317462 2.530874 5.642070 6.352569 41 H 4.107717 4.404443 4.915359 10.630227 4.454286 42 H 7.008898 6.010190 8.273451 14.851285 6.941264 43 H 6.648544 5.941107 7.448388 14.664338 6.864431 44 H 3.265252 3.972592 4.092208 10.948219 4.130332 45 H 2.527908 4.199261 2.816217 9.196404 3.762230 46 H 5.696254 6.933829 3.012891 9.672290 6.686219 47 H 6.680638 7.871687 3.500618 10.602904 7.748626 48 H 6.073998 6.832802 4.192859 11.347244 6.929729 11 12 13 14 15 11 C 0.000000 12 C 2.523760 0.000000 13 C 3.349003 1.554585 0.000000 14 C 4.761072 2.551913 1.565153 0.000000 15 C 5.828363 3.922710 2.561571 1.535417 0.000000 16 C 5.476145 3.004825 2.529279 1.507996 2.490006 17 C 7.295898 4.841729 4.826827 3.919101 4.679453 18 C 6.744642 4.425409 4.271901 3.672064 4.364280 19 C 10.426559 8.959744 8.898532 8.910836 9.292184 20 C 7.461598 5.393657 5.277211 4.935696 5.505449 21 C 8.442174 6.416382 6.509119 6.140841 6.795187 22 C 9.317084 7.487373 7.570229 7.337729 7.914051 23 C 9.312059 7.674746 7.599598 7.530654 7.956846 24 C 8.435650 6.848881 6.582092 6.594918 6.898306 25 C 7.466643 5.664675 5.335935 5.236006 5.585627 26 C 3.215528 2.513495 1.525901 2.536944 2.973425 27 C 3.602508 3.567343 2.534486 3.632175 3.667293 28 C 4.232059 4.702510 3.807015 4.779021 4.653371 29 C 4.535300 5.067639 4.351952 5.130484 5.072508 30 C 4.230894 4.389270 3.849063 4.419812 4.589998 31 C 3.575895 3.114432 2.562131 3.116068 3.561224 32 H 3.135569 4.467435 5.202637 6.645565 7.636118 33 H 1.080207 2.854524 3.546217 4.812129 5.816679 34 H 4.397499 2.659974 1.921357 2.479424 3.108158 35 H 4.857795 2.730279 2.165837 1.091461 2.150562 36 H 8.227013 5.801343 5.886349 4.955316 5.677504 37 H 8.685249 6.567811 6.800925 6.306858 7.071118 38 H 10.149837 8.339678 8.526329 8.265420 8.891759 39 H 8.681872 7.306233 6.924092 7.069873 7.237545 40 H 6.923470 5.195154 4.633987 4.618275 4.812105 41 H 3.914804 3.808689 2.729414 3.878771 3.843265 42 H 5.358519 6.112176 5.434930 6.181666 6.037640 43 H 4.886741 5.074343 4.698570 5.092615 5.293573 44 H 2.734800 1.089538 2.193910 2.806641 4.211688 45 H 3.309182 1.089440 2.179434 2.769205 4.217232 46 H 6.037343 4.244690 2.793637 2.171712 1.092177 47 H 6.781551 4.715344 3.510862 2.169186 1.091940 48 H 5.763564 4.223395 2.819511 2.173816 1.092420 16 17 18 19 20 16 C 0.000000 17 C 2.432396 0.000000 18 C 2.227330 1.365778 0.000000 19 C 7.732496 6.610116 5.699073 0.000000 20 C 3.597644 2.536854 1.474796 4.224349 0.000000 21 C 4.716906 3.033436 2.503645 3.717939 1.401238 22 C 5.972992 4.410282 3.775336 2.452609 2.421095 23 C 6.315150 5.199901 4.264576 1.434505 2.789846 24 C 5.540628 4.939801 3.765777 2.451781 2.422216 25 C 4.158575 3.756897 2.487893 3.716997 1.401061 26 C 3.870898 6.257273 5.755015 10.251161 6.752872 27 C 4.878258 7.238664 6.543104 10.462962 7.345227 28 C 6.133581 8.533611 7.896105 11.792058 8.724170 29 C 6.587195 9.003695 8.550832 12.853991 9.532008 30 C 5.881353 8.240005 7.968930 12.690963 9.089808 31 C 4.537575 6.877456 6.617367 11.458355 7.764365 32 H 6.849388 8.105441 7.209259 9.035930 7.312836 33 H 5.728295 7.678562 7.262538 11.321603 8.129762 34 H 2.423886 4.163362 3.147445 7.062619 3.752552 35 H 2.119104 4.266913 4.329029 9.786923 5.699492 36 H 3.490780 1.079921 2.209390 6.609094 2.940236 37 H 4.823315 2.753489 2.730627 4.582762 2.162926 38 H 6.857914 5.074256 4.647364 2.678002 3.403236 39 H 6.181689 5.875466 4.633766 2.676789 3.404857 40 H 3.785080 4.025192 2.689768 4.589617 2.153265 41 H 4.896166 7.129917 6.260835 9.690422 6.873903 42 H 7.651529 10.070520 9.626790 13.867666 10.601175 43 H 6.528730 8.808567 8.676666 13.593393 9.873622 44 H 3.394086 5.170061 5.023761 9.860247 6.136513 45 H 2.627095 4.015389 3.602510 8.113701 4.520814 46 H 2.773080 4.797513 4.205751 8.609347 5.113998 47 H 2.700748 4.494055 4.423965 9.493028 5.627229 48 H 3.442785 5.713330 5.416784 10.263591 6.547833 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.407142 1.400593 0.000000 24 C 2.793044 2.430840 1.399889 0.000000 25 C 2.417234 2.791281 2.405908 1.385913 0.000000 26 C 8.015337 9.048548 8.993835 7.895674 6.695698 27 C 8.665637 9.562507 9.307098 8.096097 7.025439 28 C 10.048350 10.943841 10.662166 9.428441 8.383653 29 C 10.821800 11.817625 11.660851 10.480071 9.352573 30 C 10.315997 11.414113 11.420556 10.333156 9.113660 31 C 8.964664 10.088359 10.157962 9.123500 7.870524 32 H 8.084379 8.529506 8.252075 7.493888 6.993475 33 H 9.139238 10.101100 10.154176 9.259789 8.207792 34 H 5.067897 5.959891 5.807305 4.708709 3.523618 35 H 6.791827 8.060147 8.383806 7.536863 6.165324 36 H 2.941857 4.261232 5.270650 5.282960 4.282246 37 H 1.084042 2.132438 3.384913 3.876893 3.404991 38 H 2.145471 1.083745 2.160633 3.413184 3.875010 39 H 3.877015 3.413422 2.160035 1.083975 2.146942 40 H 3.398957 3.874724 3.388641 2.140537 1.083465 41 H 8.210541 8.991876 8.606012 7.344214 6.376512 42 H 11.897962 12.881906 12.695445 11.493920 10.389230 43 H 11.055268 12.205922 12.293987 11.250829 9.997847 44 H 7.080734 8.232465 8.544205 7.786989 6.562191 45 H 5.437393 6.522575 6.813454 6.113462 4.944090 46 H 6.470955 7.462539 7.336631 6.181894 4.947970 47 H 6.828431 7.991337 8.140092 7.174095 5.854947 48 H 7.851639 8.956972 8.951195 7.842054 6.558269 26 27 28 29 30 26 C 0.000000 27 C 1.394184 0.000000 28 C 2.405847 1.385068 0.000000 29 C 2.826382 2.429522 1.385029 0.000000 30 C 2.443740 2.786058 2.379966 1.390182 0.000000 31 C 1.394700 2.378490 2.719379 2.394182 1.384659 32 H 5.547773 5.468890 6.240923 7.014723 7.079485 33 H 3.059646 3.559482 3.934599 3.914201 3.457311 34 H 3.193671 3.610538 4.994438 5.876489 5.631578 35 H 2.775908 4.063719 5.024823 5.081164 4.118693 36 H 7.313070 8.315113 9.605673 10.047182 9.240401 37 H 8.322099 9.114327 10.485356 11.146272 10.515971 38 H 10.022505 10.581373 11.965000 12.810326 12.361679 39 H 8.115504 8.130338 9.406360 10.549144 10.544548 40 H 5.886405 6.101541 7.435604 8.450725 8.301675 41 H 2.147499 1.081707 2.144944 3.402791 3.867633 42 H 3.909463 3.406259 2.149279 1.083235 2.161203 43 H 3.411062 3.868822 3.376026 2.161013 1.083227 44 H 2.763891 4.002860 4.940309 5.003918 4.078168 45 H 3.460566 4.464650 5.686553 6.123257 5.437005 46 H 3.300933 3.652829 4.723916 5.409575 5.174602 47 H 3.981317 4.728340 5.633931 5.931809 5.350274 48 H 2.628303 3.194113 3.923422 4.201668 3.777960 31 32 33 34 35 31 C 0.000000 32 H 6.394703 0.000000 33 H 2.993680 4.166176 0.000000 34 H 4.429717 5.056384 4.961621 0.000000 35 H 2.837768 7.115449 4.704321 3.473352 0.000000 36 H 7.879418 8.929000 8.614184 5.203751 5.211267 37 H 9.139951 8.540884 9.317184 5.593453 6.804650 38 H 11.019801 9.280851 10.938442 6.977288 8.924683 39 H 9.413807 7.538636 9.532508 5.004493 8.074519 40 H 7.118433 6.628036 7.625144 2.765720 5.631293 41 H 3.367354 5.131296 4.146637 3.176112 4.545751 42 H 3.386479 7.770947 4.675662 6.930696 6.088868 43 H 2.136674 7.876074 3.970230 6.552580 4.588532 44 H 2.841147 5.166610 2.694463 3.633466 2.538214 45 H 4.120660 4.612206 3.793893 2.538171 3.048218 46 H 4.197669 7.440317 6.181322 2.707228 3.060213 47 H 4.366038 8.610637 6.730198 3.918895 2.501059 48 H 2.983370 7.831210 5.592038 3.776519 2.472541 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.724394 2.454184 0.000000 39 H 6.292640 4.960844 4.309583 0.000000 40 H 4.749679 4.302089 4.958461 2.468547 0.000000 41 H 8.205548 8.769484 10.031929 7.277526 5.410462 42 H 11.110391 12.228806 13.879839 11.520725 9.466904 43 H 9.761580 11.173227 13.123199 11.513286 9.225410 44 H 6.063747 7.089565 9.030721 8.304487 6.137519 45 H 4.920235 5.542034 7.331784 6.681698 4.650090 46 H 5.806099 6.903702 8.486981 6.406203 4.066293 47 H 5.383076 7.011520 8.921201 7.588908 5.190336 48 H 6.709299 8.129908 9.945009 8.105206 5.720416 41 42 43 44 45 41 H 0.000000 42 H 4.288522 0.000000 43 H 4.950496 2.515499 0.000000 44 H 4.484931 6.000719 4.559957 0.000000 45 H 4.533399 7.178473 6.097070 1.768942 0.000000 46 H 3.520667 6.364564 6.001081 4.768590 4.455095 47 H 4.921941 6.846354 5.916693 4.887004 4.873137 48 H 3.586949 5.101692 4.462532 4.385879 4.754465 46 47 48 46 H 0.000000 47 H 1.775403 0.000000 48 H 1.776069 1.770031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2297681 0.0726245 0.0653759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7075811877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.6651832584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.040288 -0.002738 -0.000126 Rot= 0.999999 -0.000203 -0.000656 0.001069 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3671 3348. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2362 1327. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99751857 A.U. after 11 cycles NFock= 11 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 -0.000434617 0.000929363 -0.000248691 2 9 -0.000809552 0.000434906 0.000340070 3 9 -0.001515516 0.000452722 0.000685003 4 8 -0.002419846 0.000805298 0.000100136 5 7 -0.000335109 -0.001533778 0.001349883 6 7 -0.000277546 -0.001100810 0.000665164 7 7 -0.001468656 -0.000280531 -0.000578219 8 7 -0.000545578 0.001066249 0.000728711 9 7 -0.000728476 0.000652089 -0.000779994 10 6 -0.001821141 0.000272819 -0.001037829 11 6 0.002301069 0.001591288 0.000232429 12 6 0.001687492 -0.000195503 -0.000266145 13 6 0.000984526 -0.000229602 0.000160099 14 6 0.000689715 0.000132882 0.000295746 15 6 -0.000099372 -0.000372837 0.000292544 16 6 0.000347461 -0.000681437 -0.000705743 17 6 0.000010901 -0.000226800 -0.000155098 18 6 0.000568893 -0.000077869 -0.000131756 19 6 0.001069357 -0.001138430 0.001356150 20 6 0.000418255 -0.000039541 0.000111832 21 6 0.000559399 -0.000410307 -0.000915660 22 6 0.000388954 -0.000042969 -0.001134522 23 6 0.000169300 0.000127190 0.000088491 24 6 -0.001150682 0.000413106 0.000750994 25 6 -0.000721303 0.000213283 0.000241358 26 6 0.000216330 0.000076538 -0.000667817 27 6 -0.000233575 -0.000024772 0.000305794 28 6 0.001483185 -0.000310824 -0.000865231 29 6 0.000103565 -0.000169914 -0.000049207 30 6 0.000057407 -0.000140301 0.000253489 31 6 0.000798870 0.000492900 -0.000260569 32 1 -0.000228659 -0.000043469 -0.000130816 33 1 0.000144361 -0.000059310 -0.000432779 34 1 0.001259057 -0.000796148 -0.000563768 35 1 -0.000222809 0.000362219 -0.000077014 36 1 0.000112060 -0.000115324 -0.000099808 37 1 -0.000188101 0.000274156 -0.000129768 38 1 0.000407710 -0.000161253 0.000085907 39 1 0.000069920 -0.000016276 0.000359671 40 1 -0.000287827 0.000294785 -0.000148589 41 1 -0.000016095 0.000199651 0.000219125 42 1 0.000191223 -0.000092733 0.000076633 43 1 -0.000182089 0.000020635 0.000100972 44 1 -0.000313532 0.000312333 -0.000586415 45 1 -0.000058238 -0.000381948 0.000838751 46 1 0.000176158 0.000195398 -0.000012556 47 1 -0.000154327 -0.000375905 0.000072359 48 1 -0.000002523 -0.000301222 0.000266682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419846 RMS 0.000660172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002752276 RMS 0.000519989 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= -1.30D-04 DEPred=-3.85D-04 R= 3.37D-01 Trust test= 3.37D-01 RLast= 2.73D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00251 0.00298 0.00427 0.00590 0.00772 Eigenvalues --- 0.01076 0.01103 0.01254 0.01487 0.01556 Eigenvalues --- 0.01641 0.01696 0.01749 0.01797 0.01809 Eigenvalues --- 0.02033 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02191 0.02203 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02267 0.02272 0.02281 0.02372 0.02465 Eigenvalues --- 0.02499 0.02530 0.02566 0.04206 0.04498 Eigenvalues --- 0.04933 0.05372 0.05465 0.05560 0.05631 Eigenvalues --- 0.05877 0.06665 0.07289 0.09495 0.12546 Eigenvalues --- 0.15545 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16049 0.16354 0.16642 Eigenvalues --- 0.17634 0.18795 0.20444 0.21970 0.22148 Eigenvalues --- 0.22343 0.22722 0.23269 0.23519 0.23720 Eigenvalues --- 0.23737 0.24400 0.24626 0.24893 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25162 Eigenvalues --- 0.26271 0.27280 0.28327 0.28966 0.29037 Eigenvalues --- 0.30638 0.31128 0.33017 0.34334 0.34502 Eigenvalues --- 0.34545 0.34626 0.34779 0.34838 0.35178 Eigenvalues --- 0.35404 0.35495 0.35506 0.35556 0.35570 Eigenvalues --- 0.35612 0.35755 0.35855 0.35982 0.36044 Eigenvalues --- 0.36408 0.39522 0.40278 0.41981 0.42612 Eigenvalues --- 0.43142 0.43218 0.44411 0.45837 0.46590 Eigenvalues --- 0.46799 0.46814 0.46981 0.47161 0.47605 Eigenvalues --- 0.47946 0.48174 0.48395 0.49935 0.51881 Eigenvalues --- 0.52232 0.53692 0.54041 0.56269 0.59746 Eigenvalues --- 0.63095 0.64265 1.28439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.41837667D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36826 0.26023 0.26420 0.10731 Iteration 1 RMS(Cart)= 0.06154198 RMS(Int)= 0.00046759 Iteration 2 RMS(Cart)= 0.00118520 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27488 0.00005 0.00271 -0.00253 0.00017 3.27505 R2 3.24472 0.00044 0.00109 -0.00027 0.00082 3.24554 R3 2.55731 0.00095 0.00190 -0.00094 0.00095 2.55827 R4 2.54605 -0.00171 -0.00424 0.00248 -0.00175 2.54429 R5 2.65863 -0.00105 -0.00390 0.00251 -0.00140 2.65724 R6 1.84331 -0.00038 -0.00299 0.00227 -0.00072 1.84259 R7 2.55698 -0.00110 -0.00016 -0.00090 -0.00107 2.55591 R8 2.53704 0.00128 0.00243 -0.00091 0.00151 2.53856 R9 2.74137 -0.00205 -0.00409 0.00152 -0.00257 2.73880 R10 2.49456 -0.00003 -0.00035 0.00026 -0.00008 2.49448 R11 2.56977 -0.00025 -0.00017 -0.00013 -0.00029 2.56948 R12 2.50183 -0.00266 -0.00290 0.00041 -0.00250 2.49934 R13 2.46341 -0.00058 -0.00153 0.00098 -0.00055 2.46286 R14 2.60855 -0.00074 -0.00058 -0.00011 -0.00069 2.60785 R15 2.19289 -0.00124 -0.00063 0.00014 -0.00048 2.19241 R16 2.04304 -0.00027 -0.00020 -0.00024 -0.00044 2.04260 R17 2.04130 0.00019 0.00037 -0.00014 0.00023 2.04152 R18 2.93774 -0.00110 -0.00060 -0.00074 -0.00134 2.93640 R19 2.05893 0.00056 0.00070 0.00025 0.00095 2.05988 R20 2.05874 0.00091 0.00089 -0.00002 0.00087 2.05961 R21 2.95771 -0.00075 -0.00158 0.00079 -0.00079 2.95692 R22 2.88354 0.00015 0.00119 -0.00133 -0.00013 2.88340 R23 2.90152 0.00029 -0.00015 0.00046 0.00032 2.90183 R24 2.84970 -0.00103 -0.00169 0.00023 -0.00146 2.84824 R25 2.06256 0.00040 0.00078 -0.00041 0.00037 2.06293 R26 2.06391 0.00002 -0.00022 0.00013 -0.00010 2.06382 R27 2.06347 0.00034 0.00031 0.00017 0.00047 2.06394 R28 2.06438 -0.00035 0.00000 -0.00031 -0.00030 2.06407 R29 2.58095 0.00013 0.00018 -0.00002 0.00016 2.58111 R30 2.04075 -0.00012 -0.00009 -0.00008 -0.00018 2.04058 R31 2.78696 -0.00013 -0.00023 0.00018 -0.00006 2.78690 R32 2.71082 0.00078 0.00078 0.00017 0.00095 2.71177 R33 2.64796 -0.00097 -0.00090 -0.00014 -0.00104 2.64692 R34 2.64762 -0.00126 -0.00095 -0.00037 -0.00131 2.64631 R35 2.61834 0.00026 -0.00024 0.00049 0.00025 2.61859 R36 2.04854 0.00021 0.00045 -0.00014 0.00030 2.04885 R37 2.64674 -0.00100 -0.00056 -0.00052 -0.00108 2.64566 R38 2.04798 0.00002 0.00023 -0.00019 0.00004 2.04802 R39 2.64541 -0.00069 -0.00063 -0.00013 -0.00076 2.64465 R40 2.61900 0.00040 -0.00013 0.00052 0.00039 2.61939 R41 2.04842 -0.00007 0.00016 -0.00025 -0.00009 2.04833 R42 2.04745 0.00011 0.00012 -0.00002 0.00010 2.04755 R43 2.63463 -0.00045 -0.00019 -0.00029 -0.00048 2.63415 R44 2.63560 0.00022 -0.00007 0.00035 0.00028 2.63588 R45 2.61740 0.00001 0.00057 -0.00058 -0.00001 2.61739 R46 2.04413 -0.00003 -0.00012 0.00013 0.00001 2.04414 R47 2.61733 -0.00024 0.00039 -0.00057 -0.00019 2.61714 R48 2.62706 0.00026 -0.00010 0.00034 0.00024 2.62730 R49 2.04702 -0.00008 0.00003 -0.00013 -0.00010 2.04692 R50 2.61663 -0.00026 -0.00035 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0.00018 0.00513 -0.00174 0.00338 3.13273 D26 -0.01684 0.00037 0.00552 0.00214 0.00766 -0.00918 D27 -3.12793 -0.00010 -0.00827 0.00640 -0.00185 -3.12979 D28 0.01918 -0.00011 -0.00317 0.00089 -0.00228 0.01690 D29 -3.13139 -0.00015 -0.00374 -0.00012 -0.00386 -3.13525 D30 0.96342 0.00002 -0.00328 -0.00674 -0.01002 0.95340 D31 3.08828 -0.00038 -0.00756 -0.00334 -0.01090 3.07739 D32 -1.08052 0.00044 -0.00484 -0.00354 -0.00837 -1.08889 D33 3.08980 -0.00012 -0.00174 -0.00959 -0.01134 3.07846 D34 -1.06852 -0.00051 -0.00602 -0.00619 -0.01221 -1.08073 D35 1.04587 0.00030 -0.00330 -0.00639 -0.00969 1.03618 D36 -1.09973 -0.00007 -0.00186 -0.00847 -0.01034 -1.11007 D37 1.02514 -0.00047 -0.00614 -0.00508 -0.01122 1.01392 D38 3.13953 0.00034 -0.00342 -0.00528 -0.00869 3.13083 D39 -1.09257 0.00093 0.04408 0.00550 0.04958 -1.04299 D40 1.04601 0.00093 0.04003 0.00685 0.04687 1.09287 D41 3.10887 0.00028 0.03928 0.00592 0.04519 -3.12912 D42 3.07797 0.00080 0.04466 0.00477 0.04945 3.12741 D43 -1.06664 0.00080 0.04061 0.00613 0.04674 -1.01991 D44 0.99622 0.00015 0.03986 0.00519 0.04506 1.04128 D45 0.97363 0.00090 0.04392 0.00554 0.04948 1.02310 D46 3.11220 0.00090 0.03987 0.00690 0.04677 -3.12422 D47 -1.10812 0.00025 0.03912 0.00596 0.04509 -1.06303 D48 -0.03324 -0.00002 -0.00380 0.02721 0.02341 -0.00983 D49 3.13363 0.00020 -0.00019 0.03183 0.03163 -3.11792 D50 2.03717 0.00052 -0.00125 0.02455 0.02330 2.06047 D51 -1.07915 0.00074 0.00236 0.02916 0.03152 -1.04763 D52 -2.13739 -0.00030 -0.00081 0.02404 0.02324 -2.11416 D53 1.02948 -0.00008 0.00280 0.02865 0.03145 1.06093 D54 1.02471 -0.00057 -0.01121 0.00095 -0.01026 1.01445 D55 3.12071 -0.00062 -0.01057 0.00038 -0.01018 3.11053 D56 -1.07563 -0.00044 -0.00834 -0.00039 -0.00873 -1.08436 D57 -1.12351 0.00015 -0.00332 -0.00323 -0.00656 -1.13007 D58 0.97249 0.00009 -0.00267 -0.00380 -0.00648 0.96601 D59 3.05933 0.00027 -0.00045 -0.00458 -0.00503 3.05430 D60 3.09780 0.00010 -0.00685 0.00005 -0.00680 3.09099 D61 -1.08939 0.00005 -0.00620 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-0.00012 0.00006 D98 -3.13325 -0.00004 -0.00123 0.00035 -0.00087 -3.13413 D99 3.13747 0.00001 0.00043 0.00000 0.00043 3.13790 D100 0.00405 -0.00002 -0.00067 0.00034 -0.00033 0.00372 D101 -3.11153 0.00003 0.00180 0.00078 0.00258 -3.10894 D102 0.02899 0.00000 -0.00160 0.00354 0.00194 0.03093 D103 0.00614 -0.00018 -0.00161 -0.00357 -0.00518 0.00097 D104 -3.13652 -0.00021 -0.00501 -0.00081 -0.00582 3.14084 D105 -0.01814 -0.00005 -0.00406 0.00324 -0.00083 -0.01897 D106 3.11066 -0.00003 -0.00257 -0.00014 -0.00272 3.10794 D107 -3.13524 0.00017 -0.00056 0.00773 0.00717 -3.12807 D108 -0.00645 0.00019 0.00094 0.00434 0.00528 -0.00116 D109 3.13679 0.00008 0.00124 0.00102 0.00226 3.13905 D110 -0.00216 0.00005 0.00139 0.00037 0.00176 -0.00039 D111 -0.00373 0.00012 0.00467 -0.00175 0.00291 -0.00081 D112 3.14051 0.00008 0.00482 -0.00241 0.00241 -3.14026 D113 -3.14089 0.00004 -0.00024 0.00164 0.00139 -3.13949 D114 0.00181 -0.00004 -0.00083 -0.00013 -0.00096 0.00085 D115 -0.00196 0.00008 -0.00039 0.00229 0.00190 -0.00006 D116 3.14074 0.00000 -0.00098 0.00053 -0.00045 3.14029 D117 0.00180 -0.00006 -0.00032 -0.00159 -0.00191 -0.00010 D118 -3.14140 -0.00007 0.00042 -0.00302 -0.00261 3.13918 D119 -3.14090 0.00001 0.00028 0.00019 0.00046 -3.14044 D120 -0.00092 0.00001 0.00101 -0.00124 -0.00024 -0.00115 D121 3.13149 -0.00005 0.00151 -0.00510 -0.00359 3.12790 D122 0.00248 -0.00007 0.00002 -0.00177 -0.00174 0.00074 D123 -0.00853 -0.00005 0.00078 -0.00369 -0.00291 -0.01143 D124 -3.13753 -0.00007 -0.00070 -0.00036 -0.00106 -3.13859 Item Value Threshold Converged? Maximum Force 0.002752 0.000002 NO RMS Force 0.000520 0.000001 NO Maximum Displacement 0.249235 0.000006 NO RMS Displacement 0.061761 0.000004 NO Predicted change in Energy=-2.264218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996034 7.897309 6.665268 2 9 0 -1.982619 10.853873 2.860581 3 9 0 2.385201 9.447882 -0.023586 4 8 0 1.082010 8.390711 4.459616 5 7 0 1.125624 11.167350 5.080523 6 7 0 2.166752 10.900712 5.901679 7 7 0 2.702961 12.551369 4.451011 8 7 0 -0.506959 7.357765 6.490397 9 7 0 3.792350 4.312108 11.998532 10 6 0 3.082746 11.755451 5.485946 11 6 0 1.464821 12.145324 4.224317 12 6 0 -0.096001 10.390291 5.146234 13 6 0 -0.059583 9.166123 4.189878 14 6 0 -1.360376 8.315678 4.371741 15 6 0 -1.375857 7.103556 3.429119 16 6 0 -1.495410 7.851863 5.799455 17 6 0 -2.215971 7.205521 8.030045 18 6 0 -0.892719 6.995171 7.764823 19 6 0 2.994732 4.766132 11.288837 20 6 0 0.107114 6.424198 8.686374 21 6 0 -0.121277 6.387609 10.067834 22 6 0 0.819863 5.840869 10.925443 23 6 0 2.014115 5.328314 10.404764 24 6 0 2.258512 5.365991 9.027297 25 6 0 1.307488 5.911486 8.179171 26 6 0 0.062011 9.654920 2.749582 27 6 0 1.175246 9.313620 1.983251 28 6 0 1.296707 9.793294 0.689588 29 6 0 0.345190 10.613378 0.106398 30 6 0 -0.770408 10.960946 0.859783 31 6 0 -0.890670 10.480618 2.152740 32 1 0 4.057544 11.811052 5.949647 33 1 0 0.787508 12.530005 3.475735 34 1 0 0.911337 7.932351 5.303126 35 1 0 -2.214935 8.954209 4.139966 36 1 0 -2.769577 6.981268 8.929634 37 1 0 -1.032488 6.802085 10.484248 38 1 0 0.636553 5.818052 11.993351 39 1 0 3.183787 4.967998 8.626840 40 1 0 1.489970 5.936183 7.111414 41 1 0 1.941138 8.675935 2.403809 42 1 0 0.473699 10.971024 -0.907932 43 1 0 -1.545349 11.601216 0.455979 44 1 0 -0.939483 11.039756 4.911873 45 1 0 -0.193816 10.050768 6.177272 46 1 0 -0.500892 6.474609 3.606878 47 1 0 -2.276143 6.507837 3.594904 48 1 0 -1.367777 7.429226 2.386572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923812 0.000000 3 F 8.723688 5.419694 0.000000 4 O 4.662487 4.244529 4.786963 0.000000 5 N 5.494784 3.832439 5.531277 2.845549 0.000000 6 N 6.021450 5.144682 6.104686 3.091329 1.352531 7 N 7.683863 5.231216 5.454779 4.465269 2.190841 8 N 2.552877 5.251276 7.427325 2.777746 4.377900 9 N 9.347701 12.635153 13.148671 8.989783 10.097752 10 C 7.295727 5.776098 6.013849 4.046946 2.083401 11 C 6.625942 3.925872 5.115464 3.781406 1.343346 12 C 4.114926 2.999741 5.811328 2.420221 1.449312 13 C 4.044774 2.883331 4.879511 1.406149 2.490557 14 C 2.847925 3.018811 5.884737 2.445118 3.848974 15 C 3.705088 3.841389 5.618060 2.959697 5.049650 16 C 1.733081 4.229233 7.177341 2.954423 4.287089 17 C 1.717465 6.331531 9.542534 5.002931 5.963391 18 C 2.539056 6.334749 8.798856 4.095300 5.355955 19 C 8.189684 11.526930 12.258109 7.964568 9.111109 20 C 3.985530 7.611101 9.497145 4.762676 6.044585 21 C 4.703283 8.680817 10.839025 6.075560 7.019541 22 C 6.077755 9.900814 11.633661 6.955382 7.913784 23 C 6.759080 10.169581 11.218691 6.752176 7.951811 24 C 6.292615 9.280755 9.929570 5.603284 7.107476 25 C 4.975509 7.971159 8.997376 4.475766 6.103998 26 C 5.270050 2.372829 3.623609 2.358567 2.975231 27 C 6.428592 3.621353 2.347214 2.644397 3.609968 28 C 7.598101 4.073330 1.346382 4.028207 4.604086 29 C 7.845992 3.614147 2.353066 4.943041 5.065361 30 C 6.931301 2.341818 3.609374 4.795452 4.631651 31 C 5.609720 1.353776 4.066235 3.685221 3.620630 32 H 8.098300 6.851429 6.637832 4.772077 3.125041 33 H 6.778657 3.295670 4.929234 4.264799 2.132252 34 H 4.138140 4.782917 5.730879 0.975055 3.249721 35 H 2.846806 2.302069 6.224157 3.359993 4.116063 36 H 2.453113 7.242221 10.621491 6.066491 6.892860 37 H 4.431663 8.685622 11.362016 6.579591 7.274148 38 H 6.775505 10.753002 12.674392 7.973342 8.754506 39 H 7.114690 9.725482 9.774301 5.787762 7.432655 40 H 4.916227 7.369677 8.002606 3.636368 5.623378 41 H 6.568254 4.510867 2.585602 2.246285 3.746600 42 H 8.879196 4.499879 2.599205 5.986537 6.027034 43 H 7.374191 2.555746 4.507333 5.765368 5.358055 44 H 4.144728 2.308784 6.160060 3.362797 2.075907 45 H 3.567626 3.852952 6.742807 2.708110 2.047080 46 H 4.195660 4.682993 5.509097 2.627582 5.180637 47 H 3.446159 4.417399 6.592835 3.945902 5.957361 48 H 4.601908 3.511541 4.895782 3.350137 5.239083 6 7 8 9 10 6 N 0.000000 7 N 2.261996 0.000000 8 N 4.477476 6.437096 0.000000 9 N 9.122713 11.226632 7.622312 0.000000 10 C 1.320022 1.359711 5.764941 9.915677 0.000000 11 C 2.203477 1.322593 5.651881 11.278966 2.088394 12 C 2.439524 3.603856 3.342435 9.950757 3.476133 13 C 3.300853 4.377183 2.960185 9.968647 4.273014 14 C 4.632897 5.870099 2.476817 10.037285 5.728422 15 C 5.751698 6.881837 3.192339 10.389291 6.763861 16 C 4.766273 6.444375 1.303291 8.883627 6.024599 17 C 6.114953 8.098363 2.305302 7.760196 7.433082 18 C 5.299521 7.401460 1.380017 6.860976 6.607411 19 C 8.206101 10.365853 6.481005 1.160172 9.084705 20 C 5.660019 7.887899 2.463930 5.386305 6.893431 21 C 6.554389 8.804371 3.726662 4.832368 7.750689 22 C 7.256330 9.512893 4.871454 3.510599 8.348116 23 C 7.166079 9.385851 5.079051 2.595166 8.163628 24 C 6.356968 8.530509 4.248630 3.505933 7.351580 25 C 5.551367 7.741741 2.869825 4.829086 6.675097 26 C 3.989692 4.273042 4.426550 11.313891 4.585277 27 C 4.342352 4.348191 5.193221 11.496530 4.676534 28 C 5.399004 4.871635 6.544800 12.812644 5.481336 29 C 6.081606 5.309477 7.216690 13.892867 6.143133 30 C 5.835345 5.243153 6.690002 13.751274 6.072843 31 C 4.855806 4.741755 5.358611 12.526804 5.340740 32 H 2.099074 2.151482 6.399911 9.638127 1.080898 33 H 3.231426 2.149553 6.125023 12.214785 3.147857 34 H 3.278033 5.027061 1.936834 8.138479 4.400515 35 H 5.108002 6.100984 3.315168 10.926739 6.141990 36 H 6.992703 9.001820 3.348293 7.720197 8.300692 37 H 6.930643 9.132787 4.066424 5.636674 8.151932 38 H 8.079816 10.319618 5.827593 3.496705 9.142368 39 H 6.607417 8.670424 4.888454 3.488387 7.479635 40 H 5.154420 7.232550 2.528692 5.641142 6.248437 41 H 4.151581 4.448639 4.942768 10.701808 4.504027 42 H 7.017276 6.015427 8.291718 14.897362 6.950117 43 H 6.627673 5.908571 7.449787 14.657853 6.836931 44 H 3.263088 3.970487 4.029376 10.856897 4.125543 45 H 2.524012 4.198131 2.729170 9.094437 3.757623 46 H 5.654452 6.921289 3.015740 9.670997 6.652868 47 H 6.660171 7.877098 3.498038 10.595697 7.735063 48 H 6.074544 6.860697 4.193744 11.346061 6.937543 11 12 13 14 15 11 C 0.000000 12 C 2.523140 0.000000 13 C 3.346735 1.553876 0.000000 14 C 4.761267 2.550000 1.564734 0.000000 15 C 5.841337 3.922900 2.562326 1.535584 0.000000 16 C 5.447737 2.971306 2.525790 1.507224 2.488523 17 C 7.241095 4.790971 4.820878 3.917612 4.678110 18 C 6.679615 4.361033 4.264667 3.670892 4.363886 19 C 10.329596 8.883432 8.892918 8.911367 9.291973 20 C 7.381369 5.320126 5.269196 4.934297 5.504495 21 C 8.355458 6.343835 6.501870 6.139893 6.794048 22 C 9.223189 7.411836 7.562974 7.336834 7.912676 23 C 9.217987 7.597917 7.593011 7.530532 7.956320 24 C 8.346132 6.771261 6.573826 6.593270 6.896910 25 C 7.384196 5.588218 5.326913 5.233943 5.584296 26 C 3.216338 2.511907 1.525830 2.539321 3.006442 27 C 3.622814 3.574877 2.532934 3.623555 3.671926 28 C 4.249073 4.707200 3.805903 4.775112 4.677855 29 C 4.534059 5.064026 4.351229 5.136296 5.130432 30 C 4.209405 4.376543 3.849181 4.436142 4.674133 31 C 3.551200 3.098494 2.562915 3.135531 3.642678 32 H 3.132205 4.462731 5.200305 6.637867 7.618098 33 H 1.080328 2.854739 3.541648 4.814227 5.841975 34 H 4.383984 2.660980 1.924630 2.484975 3.070840 35 H 4.871441 2.750416 2.166320 1.091655 2.152736 36 H 8.169309 5.751831 5.880727 4.953875 5.675656 37 H 8.600784 6.499740 6.793697 6.305649 7.069910 38 H 10.053771 8.265895 8.519882 8.265277 8.890916 39 H 8.593664 7.229999 6.915948 7.068398 7.236523 40 H 6.847584 5.120187 4.622662 4.614356 4.809888 41 H 3.946870 3.822282 2.726391 3.860380 3.811311 42 H 5.357358 6.108578 5.434125 6.187862 6.098211 43 H 4.853612 5.056228 4.698849 5.114896 5.394185 44 H 2.734171 1.090042 2.192259 2.808824 4.228788 45 H 3.309423 1.089901 2.179531 2.762488 4.199479 46 H 6.033429 4.226833 2.789066 2.171006 1.092125 47 H 6.795016 4.715198 3.511926 2.170345 1.092191 48 H 5.800216 4.242764 2.824906 2.174109 1.092259 16 17 18 19 20 16 C 0.000000 17 C 2.431564 0.000000 18 C 2.227068 1.365865 0.000000 19 C 7.734108 6.612244 5.700839 0.000000 20 C 3.597306 2.537313 1.474765 4.226149 0.000000 21 C 4.717132 3.034684 2.503620 3.718810 1.400690 22 C 5.973302 4.411564 3.775562 2.452992 2.421098 23 C 6.316165 5.201618 4.265840 1.435006 2.791143 24 C 5.539896 4.939573 3.765412 2.452838 2.421682 25 C 4.157444 3.756532 2.487362 3.718690 1.400367 26 C 3.870180 6.250764 5.756598 10.267423 6.759075 27 C 4.881859 7.246251 6.563403 10.515898 7.377095 28 C 6.138063 8.539192 7.917199 11.853258 8.758684 29 C 6.589740 8.997623 8.560100 12.894080 9.551016 30 C 5.881529 8.222258 7.963787 12.701070 9.088875 31 C 4.535923 6.857507 6.606348 11.455129 7.754901 32 H 6.821512 8.055803 7.140916 8.903225 7.218987 33 H 5.700562 7.623173 7.200961 11.233616 8.055717 34 H 2.458709 4.212413 3.192629 7.084787 3.790471 35 H 2.118203 4.265047 4.327317 9.787082 5.697604 36 H 3.489908 1.079828 2.208975 6.610592 2.940213 37 H 4.823237 2.754361 2.729852 4.583772 2.161906 38 H 6.859009 5.076392 4.648089 2.676543 3.403501 39 H 6.181073 5.875377 4.633617 2.676326 3.404406 40 H 3.782005 4.023568 2.688049 4.591752 2.151964 41 H 4.900956 7.148301 6.292550 9.764239 6.921315 42 H 7.654775 10.064828 9.638007 13.914649 10.623498 43 H 6.527854 8.782844 8.663762 13.589758 9.862634 44 H 3.355520 5.104290 4.949766 9.772516 6.053560 45 H 2.583036 3.951874 3.513610 8.013882 4.420199 46 H 2.773678 4.800015 4.208684 8.611085 5.116004 47 H 2.697406 4.490085 4.420360 9.487480 5.622275 48 H 3.441320 5.711240 5.416610 10.265178 6.547739 21 22 23 24 25 21 C 0.000000 22 C 1.385700 0.000000 23 C 2.407391 1.400020 0.000000 24 C 2.791024 2.428616 1.399488 0.000000 25 C 2.415598 2.790121 2.406799 1.386120 0.000000 26 C 8.016590 9.053509 9.007333 7.913863 6.711553 27 C 8.694998 9.599432 9.354584 8.147136 7.069754 28 C 10.077741 10.982795 10.716127 9.489124 8.435781 29 C 10.830739 11.834437 11.695023 10.525127 9.391669 30 C 10.301698 11.404458 11.427457 10.353075 9.131710 31 C 8.943903 10.070428 10.152828 9.128871 7.875705 32 H 7.989727 8.419276 8.127088 7.365274 6.880295 33 H 9.055975 10.012180 10.068782 9.181873 8.136183 34 H 5.114192 5.999426 5.832996 4.719166 3.537296 35 H 6.790468 8.058882 8.383297 7.534788 6.162856 36 H 2.943029 4.262376 5.271810 5.282077 4.281365 37 H 1.084202 2.133024 3.385278 3.875016 3.403239 38 H 2.146234 1.083767 2.158965 3.410658 3.873869 39 H 3.874946 3.410808 2.158466 1.083927 2.147341 40 H 3.397105 3.873621 3.389747 2.141584 1.083519 41 H 8.259980 9.050586 8.673361 7.411279 6.434166 42 H 11.909203 12.902212 12.735389 11.546026 10.434057 43 H 11.027122 12.181359 12.288100 11.261211 10.007966 44 H 6.992557 8.141667 8.456723 7.704251 6.482535 45 H 5.344199 6.426190 6.711797 6.006969 4.836854 46 H 6.472683 7.463740 7.338291 6.182579 4.949061 47 H 6.823249 7.985418 8.134605 7.167831 5.849235 48 H 7.851147 8.956615 8.952230 7.842585 6.558565 26 27 28 29 30 26 C 0.000000 27 C 1.393930 0.000000 28 C 2.405660 1.385065 0.000000 29 C 2.825819 2.429185 1.384930 0.000000 30 C 2.443351 2.785935 2.380198 1.390307 0.000000 31 C 1.394847 2.378785 2.719898 2.394262 1.384527 32 H 5.554602 5.502463 6.273897 7.025635 7.066719 33 H 3.052828 3.566929 3.938462 3.901479 3.425237 34 H 3.195182 3.605430 4.989625 5.874897 5.634177 35 H 2.758377 4.034094 4.994077 5.057346 4.107706 36 H 7.304748 8.321882 9.609397 10.037105 9.217212 37 H 8.316348 9.135034 10.502754 11.141083 10.487856 38 H 10.024915 10.616557 12.000560 12.821065 12.344442 39 H 8.139710 8.188769 9.478635 10.607821 10.577252 40 H 5.907085 6.148511 7.493632 8.500408 8.333094 41 H 2.146879 1.081712 2.145305 3.402767 3.867528 42 H 3.908839 3.405597 2.148594 1.083185 2.161648 43 H 3.410614 3.868758 3.376453 2.161520 1.083298 44 H 2.756131 4.003554 4.937803 4.992472 4.056381 45 H 3.459943 4.472978 5.692331 6.120668 5.425548 46 H 3.341586 3.674994 4.770284 5.486221 5.267484 47 H 4.010694 4.730955 5.656886 5.991371 5.438594 48 H 2.670165 3.190701 3.945637 4.274608 3.893711 31 32 33 34 35 31 C 0.000000 32 H 6.377412 0.000000 33 H 2.960842 4.162964 0.000000 34 H 4.434617 5.035963 4.949052 0.000000 35 H 2.834197 7.126043 4.716162 3.488654 0.000000 36 H 7.855064 8.877878 8.554902 5.254069 5.209706 37 H 9.108554 8.459360 9.232590 5.648006 6.802921 38 H 10.995889 9.173091 10.845409 7.021743 8.924243 39 H 9.428900 7.399878 9.458329 4.999849 8.072676 40 H 7.134970 6.515845 7.562415 2.754888 5.627104 41 H 3.367351 5.184699 4.163381 3.165351 4.512717 42 H 3.386696 7.783057 4.663199 6.928369 6.064451 43 H 2.136198 7.849639 3.927314 6.556730 4.585494 44 H 2.815641 5.161603 2.695521 3.637936 2.563615 45 H 4.106975 4.607002 3.795777 2.544245 3.072130 46 H 4.279551 7.399022 6.192334 2.645120 3.061134 47 H 4.447737 8.589790 6.757712 3.886811 2.507105 48 H 3.097306 7.831347 5.643534 3.735476 2.473386 36 37 38 39 40 36 H 0.000000 37 H 2.338036 0.000000 38 H 4.726643 2.455893 0.000000 39 H 6.291858 4.958912 4.306320 0.000000 40 H 4.747828 4.299836 4.957377 2.470407 0.000000 41 H 8.224909 8.811768 10.091024 7.349768 5.465469 42 H 11.100211 12.224173 13.893263 11.588475 9.523253 43 H 9.728591 11.129279 13.088798 11.538079 9.252058 44 H 5.996913 7.001276 8.938535 8.226091 6.065202 45 H 4.861262 5.459611 7.241006 6.575950 4.542859 46 H 5.808216 6.905654 8.488686 6.406774 4.066351 47 H 5.378378 7.006877 8.915914 7.583029 5.184230 48 H 6.706517 8.128842 9.945020 8.106498 5.720142 41 42 43 44 45 41 H 0.000000 42 H 4.288173 0.000000 43 H 4.950444 2.516734 0.000000 44 H 4.491771 5.989318 4.531810 0.000000 45 H 4.548320 7.175832 6.079781 1.770693 0.000000 46 H 3.500960 6.446012 6.107467 4.768222 4.414764 47 H 4.889256 6.910659 6.027389 4.905034 4.853563 48 H 3.536028 5.175821 4.600459 4.426794 4.756057 46 47 48 46 H 0.000000 47 H 1.775603 0.000000 48 H 1.775367 1.770354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320736 0.0728478 0.0654117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0837445578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0413203146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.013652 0.001297 0.005531 Rot= 1.000000 0.000245 -0.000223 0.000145 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2851 2402. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99769872 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000281347 0.000110670 -0.000166861 2 9 -0.000775727 -0.000268340 0.000170912 3 9 -0.000877887 0.000295506 0.000438903 4 8 -0.001613211 -0.000563894 0.001097932 5 7 -0.000926516 -0.001253968 0.000322854 6 7 -0.000055329 0.000177283 -0.000220075 7 7 -0.000806837 -0.000577396 0.000135284 8 7 0.000015712 0.000193473 -0.000567090 9 7 -0.000626924 0.000228429 -0.000244346 10 6 0.000268433 0.000210725 -0.000118013 11 6 0.000820619 0.000842319 0.000125876 12 6 0.000823272 0.000242261 0.000278602 13 6 0.000401756 0.000014254 0.000327420 14 6 0.000602156 0.000173914 0.000058158 15 6 0.000016535 -0.000005675 0.000088052 16 6 0.000431166 -0.000274866 0.000087391 17 6 -0.000033572 0.000184572 0.000168920 18 6 0.000260247 -0.000150169 -0.000318916 19 6 0.001012013 -0.000369780 0.000301855 20 6 0.000149119 -0.000025726 0.000059888 21 6 0.000297524 -0.000206349 -0.000347172 22 6 0.000045463 0.000030123 -0.000643283 23 6 -0.000094137 -0.000036060 0.000273784 24 6 -0.000605174 0.000212211 0.000278127 25 6 -0.000217226 0.000055201 0.000144526 26 6 0.000153880 0.000008936 -0.000312498 27 6 -0.000176710 -0.000230208 -0.000067397 28 6 0.000874629 -0.000257959 -0.000646903 29 6 0.000029692 -0.000006865 0.000025906 30 6 0.000045166 -0.000076787 0.000100053 31 6 0.000412724 0.000014659 -0.000255111 32 1 -0.000006418 0.000015201 -0.000017456 33 1 0.000053263 -0.000047801 -0.000204890 34 1 0.000381029 0.000587014 -0.000430999 35 1 -0.000235500 0.000553396 -0.000312375 36 1 0.000063237 -0.000017917 -0.000003736 37 1 -0.000106826 0.000147494 -0.000053673 38 1 0.000188122 -0.000080288 0.000068198 39 1 0.000061791 -0.000020174 0.000158713 40 1 -0.000120209 0.000124268 -0.000052736 41 1 -0.000048026 0.000162413 0.000067146 42 1 0.000102103 -0.000058934 0.000026734 43 1 -0.000100417 0.000013734 0.000060537 44 1 -0.000000879 -0.000039575 -0.000161736 45 1 0.000118005 -0.000046504 0.000257397 46 1 0.000020779 0.000109788 -0.000014476 47 1 -0.000063293 -0.000130820 0.000023828 48 1 0.000123728 0.000038210 0.000012743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613211 RMS 0.000371619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001327056 RMS 0.000275700 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= -1.80D-04 DEPred=-2.26D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.5227D-01 4.9591D-01 Trust test= 7.96D-01 RLast= 1.65D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00299 0.00614 0.00714 0.00804 Eigenvalues --- 0.01084 0.01105 0.01295 0.01496 0.01606 Eigenvalues --- 0.01664 0.01704 0.01797 0.01810 0.01970 Eigenvalues --- 0.02055 0.02107 0.02118 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02210 0.02218 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.03024 0.04241 0.04471 Eigenvalues --- 0.05068 0.05375 0.05459 0.05585 0.05622 Eigenvalues --- 0.05890 0.06675 0.07816 0.09498 0.12603 Eigenvalues --- 0.15637 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16050 0.16342 0.17287 Eigenvalues --- 0.17355 0.18970 0.20888 0.21973 0.22045 Eigenvalues --- 0.22474 0.22725 0.23058 0.23504 0.23703 Eigenvalues --- 0.23845 0.24131 0.24613 0.24896 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25020 0.25523 Eigenvalues --- 0.26118 0.27043 0.27899 0.28939 0.29476 Eigenvalues --- 0.30779 0.31061 0.32968 0.34492 0.34544 Eigenvalues --- 0.34619 0.34636 0.34780 0.34946 0.35174 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35763 0.35878 0.35936 0.36042 Eigenvalues --- 0.37664 0.39917 0.40159 0.41992 0.42601 Eigenvalues --- 0.43248 0.43257 0.45277 0.45836 0.46132 Eigenvalues --- 0.46808 0.46899 0.46969 0.47151 0.47531 Eigenvalues --- 0.47927 0.48063 0.48242 0.49910 0.51922 Eigenvalues --- 0.53395 0.53669 0.54047 0.56617 0.59411 Eigenvalues --- 0.62711 0.64430 1.28462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.93139423D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46167 0.17530 0.10061 0.13540 0.12702 Iteration 1 RMS(Cart)= 0.01969045 RMS(Int)= 0.00009198 Iteration 2 RMS(Cart)= 0.00015510 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27505 0.00002 0.00174 -0.00179 -0.00005 3.27500 R2 3.24554 0.00021 0.00042 0.00022 0.00064 3.24618 R3 2.55827 0.00064 0.00090 -0.00005 0.00085 2.55912 R4 2.54429 -0.00102 -0.00217 0.00082 -0.00135 2.54295 R5 2.65724 -0.00088 -0.00209 0.00082 -0.00127 2.65597 R6 1.84259 -0.00072 -0.00171 0.00096 -0.00075 1.84184 R7 2.55591 -0.00005 0.00026 -0.00075 -0.00049 2.55543 R8 2.53856 0.00049 0.00110 -0.00014 0.00096 2.53951 R9 2.73880 -0.00090 -0.00166 -0.00029 -0.00195 2.73685 R10 2.49448 0.00005 -0.00021 0.00023 0.00002 2.49450 R11 2.56948 -0.00028 0.00001 -0.00039 -0.00038 2.56910 R12 2.49934 -0.00076 -0.00103 -0.00050 -0.00153 2.49781 R13 2.46286 -0.00055 -0.00078 0.00023 -0.00055 2.46231 R14 2.60785 -0.00034 -0.00008 -0.00052 -0.00060 2.60725 R15 2.19241 -0.00067 -0.00023 -0.00019 -0.00041 2.19199 R16 2.04260 -0.00001 0.00002 -0.00023 -0.00021 2.04239 R17 2.04152 0.00009 0.00014 0.00006 0.00020 2.04172 R18 2.93640 -0.00013 0.00033 -0.00113 -0.00080 2.93560 R19 2.05988 0.00001 0.00010 0.00031 0.00042 2.06030 R20 2.05961 0.00025 0.00016 0.00051 0.00067 2.06028 R21 2.95692 -0.00133 -0.00043 -0.00200 -0.00244 2.95448 R22 2.88340 0.00021 0.00068 -0.00049 0.00019 2.88359 R23 2.90183 -0.00007 -0.00026 0.00031 0.00005 2.90188 R24 2.84824 -0.00088 -0.00033 -0.00144 -0.00177 2.84647 R25 2.06293 0.00057 0.00038 0.00047 0.00084 2.06377 R26 2.06382 -0.00005 -0.00014 0.00005 -0.00009 2.06373 R27 2.06394 0.00013 0.00002 0.00034 0.00036 2.06430 R28 2.06407 0.00000 0.00016 -0.00030 -0.00014 2.06393 R29 2.58111 0.00023 0.00002 0.00026 0.00028 2.58139 R30 2.04058 -0.00003 0.00000 -0.00012 -0.00011 2.04046 R31 2.78690 -0.00007 -0.00010 0.00000 -0.00010 2.78680 R32 2.71177 0.00035 0.00014 0.00063 0.00077 2.71254 R33 2.64692 -0.00043 -0.00019 -0.00065 -0.00084 2.64608 R34 2.64631 -0.00051 -0.00010 -0.00093 -0.00103 2.64528 R35 2.61859 0.00003 -0.00026 0.00042 0.00016 2.61875 R36 2.04885 0.00013 0.00018 0.00009 0.00027 2.04911 R37 2.64566 -0.00039 0.00005 -0.00088 -0.00083 2.64482 R38 2.04802 0.00004 0.00014 -0.00008 0.00005 2.04808 R39 2.64465 -0.00031 -0.00013 -0.00048 -0.00060 2.64405 R40 2.61939 0.00009 -0.00024 0.00051 0.00027 2.61965 R41 2.04833 0.00000 0.00014 -0.00019 -0.00005 2.04828 R42 2.04755 0.00003 0.00003 0.00005 0.00008 2.04764 R43 2.63415 -0.00007 0.00004 -0.00032 -0.00027 2.63387 R44 2.63588 0.00000 -0.00019 0.00031 0.00012 2.63600 R45 2.61739 0.00011 0.00038 -0.00031 0.00007 2.61747 R46 2.04414 -0.00010 -0.00007 -0.00004 -0.00011 2.04403 R47 2.61714 -0.00009 0.00036 -0.00053 -0.00018 2.61696 R48 2.62730 0.00010 -0.00016 0.00037 0.00021 2.62751 R49 2.04692 -0.00003 0.00006 -0.00015 -0.00008 2.04684 R50 2.61638 -0.00014 -0.00013 -0.00010 -0.00023 2.61615 R51 2.04714 0.00006 0.00005 0.00007 0.00012 2.04726 A1 1.56395 -0.00042 -0.00030 -0.00074 -0.00104 1.56291 A2 1.85779 0.00020 0.00079 0.00234 0.00313 1.86091 A3 1.91359 -0.00028 -0.00121 0.00157 0.00036 1.91395 A4 2.11251 0.00017 -0.00140 0.00119 -0.00021 2.11231 A5 2.25501 0.00011 0.00240 -0.00251 -0.00010 2.25491 A6 1.78779 0.00011 0.00163 -0.00292 -0.00130 1.78649 A7 1.78465 0.00033 0.00153 -0.00214 -0.00061 1.78405 A8 1.95756 -0.00016 -0.00013 -0.00010 -0.00023 1.95733 A9 2.00968 -0.00017 -0.00174 0.00311 0.00136 2.01104 A10 2.12235 0.00011 0.00105 -0.00170 -0.00064 2.12170 A11 2.15114 0.00006 0.00069 -0.00140 -0.00071 2.15043 A12 1.92905 0.00001 -0.00021 0.00039 0.00017 1.92922 A13 2.14429 0.00007 -0.00056 0.00106 0.00050 2.14479 A14 2.20976 -0.00007 0.00079 -0.00143 -0.00064 2.20912 A15 1.95491 -0.00005 -0.00092 0.00104 0.00012 1.95502 A16 1.89974 0.00009 0.00259 -0.00274 -0.00014 1.89960 A17 1.86039 -0.00009 -0.00095 0.00047 -0.00048 1.85991 A18 1.93393 -0.00010 -0.00113 0.00003 -0.00110 1.93283 A19 1.91655 0.00009 0.00049 -0.00002 0.00047 1.91702 A20 1.89605 0.00007 -0.00004 0.00124 0.00121 1.89726 A21 1.91283 -0.00045 0.00100 -0.00171 -0.00072 1.91211 A22 1.93147 -0.00013 -0.00192 0.00029 -0.00163 1.92984 A23 1.86819 0.00054 0.00061 0.00108 0.00169 1.86988 A24 1.91470 0.00031 0.00038 -0.00079 -0.00041 1.91430 A25 1.90758 0.00047 0.00010 0.00167 0.00177 1.90935 A26 1.92844 -0.00073 -0.00014 -0.00050 -0.00064 1.92780 A27 1.94556 0.00028 -0.00144 0.00144 0.00000 1.94557 A28 1.93032 -0.00071 -0.00179 -0.00231 -0.00410 1.92622 A29 1.88408 0.00000 0.00083 -0.00030 0.00053 1.88461 A30 1.91523 0.00005 0.00089 -0.00219 -0.00130 1.91393 A31 1.90021 -0.00007 0.00069 0.00153 0.00222 1.90243 A32 1.88702 0.00047 0.00091 0.00196 0.00287 1.88989 A33 1.92473 -0.00013 -0.00110 0.00020 -0.00090 1.92383 A34 1.92375 0.00013 0.00077 0.00020 0.00098 1.92473 A35 1.92888 -0.00006 -0.00026 0.00024 -0.00001 1.92887 A36 1.89819 0.00001 0.00058 -0.00051 0.00007 1.89826 A37 1.89773 0.00000 -0.00042 -0.00027 -0.00069 1.89704 A38 1.88979 0.00004 0.00044 0.00011 0.00056 1.89034 A39 1.98426 0.00053 0.00006 0.00100 0.00107 1.98533 A40 2.14448 0.00067 -0.00129 0.00249 0.00122 2.14570 A41 2.15424 -0.00120 0.00124 -0.00344 -0.00219 2.15205 A42 1.92597 0.00006 -0.00026 0.00079 0.00054 1.92651 A43 2.10924 0.00003 0.00102 -0.00100 0.00002 2.10926 A44 2.24781 -0.00009 -0.00080 0.00024 -0.00056 2.24725 A45 1.99289 0.00000 0.00064 -0.00096 -0.00032 1.99257 A46 2.08206 -0.00001 -0.00033 0.00033 0.00000 2.08206 A47 2.20818 0.00001 -0.00031 0.00063 0.00032 2.20850 A48 2.11282 0.00008 0.00026 0.00014 0.00041 2.11323 A49 2.09043 0.00006 -0.00022 0.00040 0.00019 2.09061 A50 2.07994 -0.00014 -0.00005 -0.00055 -0.00059 2.07934 A51 2.10594 0.00010 0.00001 0.00037 0.00038 2.10632 A52 2.10117 -0.00017 -0.00038 -0.00047 -0.00085 2.10032 A53 2.07595 0.00007 0.00036 0.00009 0.00045 2.07640 A54 2.08706 0.00021 0.00033 0.00041 0.00073 2.08779 A55 2.09818 0.00011 0.00048 0.00031 0.00079 2.09897 A56 2.09791 -0.00032 -0.00081 -0.00072 -0.00153 2.09638 A57 2.09119 0.00026 0.00015 0.00055 0.00070 2.09189 A58 2.09162 0.00019 0.00050 0.00037 0.00088 2.09249 A59 2.10037 -0.00044 -0.00065 -0.00093 -0.00158 2.09879 A60 2.08636 0.00031 0.00056 0.00064 0.00119 2.08755 A61 2.09766 -0.00033 -0.00079 -0.00074 -0.00153 2.09613 A62 2.09916 0.00002 0.00023 0.00010 0.00034 2.09950 A63 2.10667 -0.00003 -0.00021 0.00007 -0.00014 2.10653 A64 2.08627 -0.00016 -0.00057 -0.00031 -0.00088 2.08539 A65 2.09023 0.00019 0.00078 0.00024 0.00102 2.09125 A66 2.09919 0.00034 0.00041 -0.00055 -0.00014 2.09905 A67 2.14018 -0.00041 -0.00042 0.00023 -0.00019 2.13999 A68 2.04336 0.00008 0.00004 0.00033 0.00038 2.04374 A69 2.09292 -0.00003 0.00030 -0.00037 -0.00007 2.09285 A70 2.08985 -0.00006 -0.00067 0.00027 -0.00040 2.08945 A71 2.10041 0.00009 0.00036 0.00010 0.00046 2.10087 A72 2.06780 0.00018 0.00086 -0.00034 0.00052 2.06832 A73 2.07637 -0.00011 -0.00001 -0.00032 -0.00033 2.07604 A74 2.13901 -0.00006 -0.00085 0.00067 -0.00019 2.13883 A75 2.06138 0.00005 0.00065 -0.00047 0.00018 2.06157 A76 2.10404 -0.00014 -0.00121 0.00054 -0.00068 2.10337 A77 2.11776 0.00010 0.00056 -0.00007 0.00050 2.11825 A78 2.08176 0.00000 -0.00023 0.00027 0.00005 2.08180 A79 2.11738 0.00010 0.00062 -0.00014 0.00048 2.11786 A80 2.08405 -0.00010 -0.00040 -0.00013 -0.00053 2.08352 A81 2.08333 -0.00001 0.00007 0.00042 0.00048 2.08381 A82 2.05183 0.00005 -0.00013 0.00006 -0.00008 2.05175 A83 2.14794 -0.00004 0.00008 -0.00043 -0.00035 2.14759 A84 3.14737 -0.00049 -0.00379 -0.00601 -0.00980 3.13756 A85 3.13942 0.00015 0.00216 -0.00141 0.00074 3.14016 D1 -0.00014 0.00005 0.00139 -0.00416 -0.00277 -0.00291 D2 3.12060 0.00009 0.00434 -0.00156 0.00280 3.12340 D3 0.00941 -0.00008 -0.00172 0.00314 0.00142 0.01082 D4 -3.11453 0.00000 0.00036 0.00135 0.00170 -3.11283 D5 1.27760 -0.00044 -0.02236 0.01410 -0.00827 1.26934 D6 -0.83629 -0.00044 -0.02226 0.01601 -0.00625 -0.84254 D7 -2.93869 0.00019 -0.02136 0.01578 -0.00558 -2.94427 D8 0.00572 -0.00002 -0.00004 0.00035 0.00032 0.00604 D9 3.08416 0.00002 -0.00284 0.00400 0.00115 3.08530 D10 -0.00695 0.00003 -0.00002 0.00011 0.00010 -0.00685 D11 -3.13551 -0.00009 -0.00190 -0.00118 -0.00308 -3.13858 D12 -3.07870 -0.00001 0.00331 -0.00412 -0.00082 -3.07952 D13 0.07593 -0.00013 0.00142 -0.00541 -0.00399 0.07194 D14 -1.57973 -0.00006 -0.00839 0.00711 -0.00127 -1.58100 D15 2.55890 0.00005 -0.00816 0.00831 0.00014 2.55904 D16 0.51682 -0.00003 -0.00893 0.00799 -0.00094 0.51588 D17 1.48508 -0.00003 -0.01200 0.01175 -0.00025 1.48483 D18 -0.65948 0.00008 -0.01177 0.01295 0.00117 -0.65830 D19 -2.70156 0.00000 -0.01254 0.01263 0.00009 -2.70147 D20 -0.00285 0.00000 0.00008 -0.00073 -0.00065 -0.00350 D21 3.13184 0.00000 -0.00035 0.00056 0.00022 3.13206 D22 -0.00111 0.00002 -0.00010 0.00080 0.00071 -0.00040 D23 -3.13567 0.00001 0.00034 -0.00051 -0.00018 -3.13585 D24 0.00478 -0.00003 0.00007 -0.00052 -0.00046 0.00432 D25 3.13273 0.00010 0.00203 0.00085 0.00287 3.13560 D26 -0.00918 -0.00001 -0.00065 0.00396 0.00331 -0.00587 D27 -3.12979 -0.00007 -0.00361 0.00126 -0.00233 -3.13212 D28 0.01690 -0.00005 -0.00072 -0.00149 -0.00221 0.01469 D29 -3.13525 -0.00002 -0.00046 -0.00161 -0.00207 -3.13732 D30 0.95340 0.00027 -0.00058 -0.00267 -0.00325 0.95015 D31 3.07739 0.00002 -0.00207 -0.00391 -0.00598 3.07140 D32 -1.08889 -0.00039 -0.00195 -0.00396 -0.00591 -1.09480 D33 3.07846 0.00027 0.00131 -0.00544 -0.00413 3.07433 D34 -1.08073 0.00002 -0.00018 -0.00668 -0.00686 -1.08760 D35 1.03618 -0.00039 -0.00006 -0.00673 -0.00679 1.02939 D36 -1.11007 0.00035 0.00086 -0.00389 -0.00303 -1.11310 D37 1.01392 0.00010 -0.00063 -0.00513 -0.00576 1.00816 D38 3.13083 -0.00031 -0.00051 -0.00518 -0.00569 3.12514 D39 -1.04299 -0.00023 -0.00172 -0.00262 -0.00433 -1.04732 D40 1.09287 -0.00047 -0.00281 -0.00604 -0.00886 1.08401 D41 -3.12912 -0.00031 -0.00224 -0.00516 -0.00740 -3.13652 D42 3.12741 0.00022 -0.00198 -0.00015 -0.00213 3.12528 D43 -1.01991 -0.00002 -0.00308 -0.00358 -0.00666 -1.02657 D44 1.04128 0.00014 -0.00250 -0.00270 -0.00520 1.03609 D45 1.02310 -0.00011 -0.00226 -0.00140 -0.00366 1.01944 D46 -3.12422 -0.00035 -0.00335 -0.00483 -0.00819 -3.13241 D47 -1.06303 -0.00019 -0.00278 -0.00395 -0.00673 -1.06975 D48 -0.00983 -0.00033 -0.01439 -0.00590 -0.02029 -0.03012 D49 -3.11792 -0.00051 -0.01581 -0.00632 -0.02213 -3.14006 D50 2.06047 -0.00030 -0.01280 -0.00642 -0.01922 2.04125 D51 -1.04763 -0.00049 -0.01423 -0.00684 -0.02106 -1.06869 D52 -2.11416 -0.00007 -0.01236 -0.00664 -0.01899 -2.13315 D53 1.06093 -0.00026 -0.01378 -0.00705 -0.02083 1.04010 D54 1.01445 -0.00032 -0.00181 -0.00491 -0.00672 1.00773 D55 3.11053 -0.00030 -0.00130 -0.00528 -0.00658 3.10395 D56 -1.08436 -0.00020 -0.00042 -0.00485 -0.00527 -1.08963 D57 -1.13007 0.00036 0.00081 -0.00142 -0.00061 -1.13068 D58 0.96601 0.00038 0.00132 -0.00179 -0.00048 0.96554 D59 3.05430 0.00048 0.00220 -0.00137 0.00084 3.05514 D60 3.09099 -0.00019 -0.00122 -0.00342 -0.00464 3.08635 D61 -1.09611 -0.00017 -0.00071 -0.00379 -0.00450 -1.10061 D62 0.99218 -0.00007 0.00017 -0.00336 -0.00319 0.98899 D63 2.38679 -0.00010 -0.00154 -0.00324 -0.00478 2.38201 D64 -0.77768 -0.00004 0.00169 -0.00033 0.00136 -0.77632 D65 -1.74289 -0.00019 -0.00394 -0.00449 -0.00842 -1.75131 D66 1.37582 -0.00013 -0.00071 -0.00157 -0.00228 1.37354 D67 0.32740 0.00003 -0.00206 -0.00274 -0.00481 0.32259 D68 -2.83708 0.00008 0.00116 0.00017 0.00134 -2.83574 D69 -0.01667 0.00009 0.00174 -0.00165 0.00009 -0.01658 D70 3.13638 0.00006 0.00146 -0.00152 -0.00006 3.13632 D71 3.10548 0.00001 -0.00052 0.00030 -0.00022 3.10526 D72 -0.02466 -0.00002 -0.00080 0.00044 -0.00036 -0.02503 D73 2.82869 0.00000 -0.00183 0.00258 0.00075 2.82944 D74 -0.31031 -0.00001 -0.00219 0.00258 0.00039 -0.30992 D75 -0.32488 0.00003 -0.00153 0.00243 0.00090 -0.32398 D76 2.81930 0.00002 -0.00189 0.00243 0.00054 2.81984 D77 3.13381 -0.00002 -0.00113 0.00037 -0.00076 3.13305 D78 -0.02492 -0.00005 -0.00172 -0.00011 -0.00183 -0.02676 D79 -0.01036 -0.00001 -0.00077 0.00037 -0.00040 -0.01076 D80 3.11410 -0.00004 -0.00137 -0.00011 -0.00147 3.11262 D81 -3.13748 0.00002 0.00105 -0.00015 0.00090 -3.13658 D82 -0.00328 0.00004 0.00143 0.00009 0.00153 -0.00176 D83 0.00665 0.00002 0.00069 -0.00015 0.00054 0.00719 D84 3.14085 0.00003 0.00108 0.00009 0.00117 -3.14117 D85 0.00728 0.00000 0.00019 -0.00034 -0.00015 0.00714 D86 3.13949 -0.00001 0.00002 -0.00042 -0.00040 3.13909 D87 -3.11742 0.00003 0.00079 0.00014 0.00093 -3.11649 D88 0.01479 0.00002 0.00061 0.00006 0.00067 0.01546 D89 3.13696 0.00001 0.00069 -0.00022 0.00047 3.13743 D90 -0.00043 0.00001 0.00047 0.00009 0.00056 0.00013 D91 0.00476 0.00002 0.00086 -0.00014 0.00072 0.00547 D92 -3.13264 0.00002 0.00064 0.00017 0.00081 -3.13183 D93 -3.14062 0.00000 -0.00077 0.00044 -0.00033 -3.14094 D94 0.00472 -0.00002 -0.00094 0.00009 -0.00084 0.00387 D95 -0.00322 -0.00001 -0.00055 0.00013 -0.00042 -0.00364 D96 -3.14107 -0.00002 -0.00072 -0.00022 -0.00094 3.14118 D97 0.00006 0.00000 -0.00004 -0.00010 -0.00014 -0.00008 D98 -3.13413 -0.00002 -0.00042 -0.00034 -0.00076 -3.13488 D99 3.13790 0.00001 0.00013 0.00025 0.00038 3.13828 D100 0.00372 -0.00001 -0.00025 0.00001 -0.00024 0.00348 D101 -3.10894 -0.00004 0.00010 -0.00078 -0.00067 -3.10961 D102 0.03093 -0.00014 -0.00210 -0.00083 -0.00293 0.02800 D103 0.00097 0.00013 0.00144 -0.00038 0.00106 0.00203 D104 3.14084 0.00002 -0.00076 -0.00043 -0.00120 3.13964 D105 -0.01897 -0.00024 -0.00229 -0.00146 -0.00375 -0.02272 D106 3.10794 0.00008 -0.00055 0.00181 0.00125 3.10920 D107 -3.12807 -0.00042 -0.00368 -0.00185 -0.00553 -3.13360 D108 -0.00116 -0.00011 -0.00194 0.00142 -0.00052 -0.00168 D109 3.13905 -0.00004 -0.00023 0.00013 -0.00010 3.13895 D110 -0.00039 -0.00005 0.00006 -0.00076 -0.00070 -0.00109 D111 -0.00081 0.00006 0.00200 0.00018 0.00217 0.00136 D112 -3.14026 0.00005 0.00229 -0.00071 0.00158 -3.13868 D113 -3.13949 -0.00006 -0.00088 0.00001 -0.00087 -3.14036 D114 0.00085 0.00001 -0.00018 0.00002 -0.00016 0.00069 D115 -0.00006 -0.00005 -0.00117 0.00090 -0.00027 -0.00033 D116 3.14029 0.00003 -0.00047 0.00092 0.00044 3.14073 D117 -0.00010 0.00007 0.00070 0.00011 0.00081 0.00071 D118 3.13918 0.00014 0.00150 0.00040 0.00190 3.14108 D119 -3.14044 0.00000 0.00000 0.00009 0.00009 -3.14034 D120 -0.00115 0.00007 0.00080 0.00038 0.00118 0.00003 D121 3.12790 0.00031 0.00258 0.00192 0.00450 3.13239 D122 0.00074 0.00000 0.00087 -0.00130 -0.00043 0.00031 D123 -0.01143 0.00025 0.00180 0.00164 0.00344 -0.00800 D124 -3.13859 -0.00006 0.00009 -0.00158 -0.00149 -3.14008 Item Value Threshold Converged? Maximum Force 0.001327 0.000002 NO RMS Force 0.000276 0.000001 NO Maximum Displacement 0.090093 0.000006 NO RMS Displacement 0.019705 0.000004 NO Predicted change in Energy=-5.545036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998442 7.915414 6.673869 2 9 0 -2.007776 10.812894 2.831203 3 9 0 2.415195 9.464069 0.004216 4 8 0 1.068217 8.391864 4.473795 5 7 0 1.120345 11.165797 5.089772 6 7 0 2.151404 10.895882 5.922061 7 7 0 2.710672 12.539498 4.470827 8 7 0 -0.511940 7.365663 6.485775 9 7 0 3.798674 4.303005 11.979702 10 6 0 3.075159 11.745069 5.512125 11 6 0 1.473382 12.139575 4.233582 12 6 0 -0.105641 10.396856 5.146320 13 6 0 -0.068094 9.170207 4.193884 14 6 0 -1.370892 8.324587 4.372795 15 6 0 -1.387202 7.111299 3.431643 16 6 0 -1.502942 7.860818 5.799813 17 6 0 -2.212820 7.221058 8.034572 18 6 0 -0.891750 7.005180 7.762242 19 6 0 3.006405 4.759113 11.265722 20 6 0 0.111071 6.430791 8.678319 21 6 0 -0.109412 6.394623 10.060625 22 6 0 0.834177 5.843798 10.913047 23 6 0 2.023317 5.326194 10.386875 24 6 0 2.259490 5.364125 9.008304 25 6 0 1.306380 5.913825 8.165019 26 6 0 0.061072 9.652052 2.751800 27 6 0 1.187416 9.323356 1.999507 28 6 0 1.314759 9.796257 0.703874 29 6 0 0.356060 10.596472 0.105272 30 6 0 -0.773329 10.930359 0.844371 31 6 0 -0.899178 10.457445 2.139397 32 1 0 4.045638 11.797061 5.984956 33 1 0 0.806826 12.523973 3.475113 34 1 0 0.895990 7.941595 5.320882 35 1 0 -2.223713 8.966092 4.140736 36 1 0 -2.761944 6.999096 8.937397 37 1 0 -1.016448 6.813835 10.481756 38 1 0 0.657506 5.821461 11.982112 39 1 0 3.181446 4.962904 8.603509 40 1 0 1.482997 5.939310 7.096251 41 1 0 1.959558 8.702487 2.433432 42 1 0 0.489739 10.948745 -0.910222 43 1 0 -1.555502 11.553540 0.427806 44 1 0 -0.942920 11.050678 4.901061 45 1 0 -0.214686 10.061131 6.177849 46 1 0 -0.510851 6.484199 3.608809 47 1 0 -2.286341 6.514056 3.599413 48 1 0 -1.380436 7.435698 2.388770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913541 0.000000 3 F 8.728692 5.419765 0.000000 4 O 4.648123 4.245141 4.789687 0.000000 5 N 5.480763 3.874379 5.516828 2.841979 0.000000 6 N 5.997443 5.182573 6.094306 3.088831 1.352273 7 N 7.670041 5.285194 5.431039 4.461001 2.190727 8 N 2.553488 5.241834 7.414986 2.756456 4.365112 9 N 9.348912 12.640749 13.113461 8.972893 10.086748 10 C 7.273551 5.821728 5.997964 4.043504 2.082123 11 C 6.617836 3.980604 5.092433 3.777194 1.343853 12 C 4.106003 3.025057 5.802235 2.418724 1.448278 13 C 4.038783 2.884040 4.879180 1.405478 2.489454 14 C 2.848032 2.995630 5.892143 2.442126 3.846140 15 C 3.708736 3.800979 5.633915 2.958887 5.047389 16 C 1.733054 4.216901 7.177127 2.941291 4.278864 17 C 1.717803 6.326008 9.536049 4.981478 5.944981 18 C 2.539928 6.329245 8.784587 4.071639 5.338666 19 C 8.191798 11.529588 12.219151 7.942527 9.096438 20 C 3.986351 7.607963 9.473638 4.737083 6.026324 21 C 4.704192 8.682710 10.813255 6.048839 6.998985 22 C 6.078750 9.903778 11.602093 6.929025 7.894055 23 C 6.760809 10.170632 11.183701 6.728675 7.935718 24 C 6.293212 9.276595 9.894816 5.581049 7.093091 25 C 4.976081 7.964552 8.968411 4.452250 6.088921 26 C 5.268696 2.373603 3.623044 2.359593 2.979865 27 C 6.430659 3.622112 2.347003 2.646505 3.598448 28 C 7.601454 4.074103 1.345670 4.030558 4.598862 29 C 7.847752 3.614590 2.352145 4.944841 5.074791 30 C 6.929940 2.342042 3.608677 4.796662 4.654553 31 C 5.606270 1.354227 4.065816 3.686011 3.644852 32 H 8.072227 6.896271 6.623477 4.769068 3.123650 33 H 6.778711 3.356248 4.898672 4.259109 2.133087 34 H 4.122847 4.782752 5.735228 0.974659 3.240251 35 H 2.849718 2.274243 6.235242 3.358195 4.113647 36 H 2.453392 7.238745 10.615111 6.044310 6.872975 37 H 4.431906 8.689429 11.339257 6.552221 7.251135 38 H 6.777023 10.759055 12.642312 7.946728 8.733871 39 H 7.115606 9.719564 9.736297 5.768713 7.420941 40 H 4.915963 7.357170 7.974326 3.614463 5.610137 41 H 6.571343 4.511294 2.586252 2.248123 3.718644 42 H 8.881831 4.500477 2.597660 5.988314 6.036944 43 H 7.370979 2.555274 4.506856 5.766292 5.389288 44 H 4.147035 2.339823 6.146003 3.361029 2.075072 45 H 3.549568 3.870446 6.736950 2.708522 2.046095 46 H 4.198938 4.645757 5.516743 2.623136 5.174110 47 H 3.452994 4.375815 6.613051 3.942558 5.955281 48 H 4.605447 3.463345 4.920081 3.355217 5.240511 6 7 8 9 10 6 N 0.000000 7 N 2.262815 0.000000 8 N 4.457985 6.419798 0.000000 9 N 9.103546 11.198516 7.625254 0.000000 10 C 1.320034 1.359511 5.744082 9.886220 0.000000 11 C 2.203962 1.321782 5.639514 11.261491 2.087102 12 C 2.438248 3.602613 3.338765 9.953583 3.474044 13 C 3.300110 4.376112 2.950617 9.962957 4.271735 14 C 4.627997 5.868070 2.474271 10.038056 5.724084 15 C 5.748651 6.880248 3.187241 10.385044 6.761131 16 C 4.751927 6.435121 1.302999 8.885729 6.010755 17 C 6.083871 8.076314 2.304924 7.759970 7.402171 18 C 5.271111 7.378314 1.379700 6.862127 6.577684 19 C 8.182034 10.334043 6.482342 1.159953 9.050535 20 C 5.630005 7.859848 2.463611 5.387487 6.859457 21 C 6.519229 8.772582 3.726191 4.830203 7.710877 22 C 7.222782 9.479231 4.871226 3.507141 8.307645 23 C 7.139495 9.354348 5.079916 2.595362 8.128438 24 C 6.335370 8.501661 4.248545 3.510594 7.321546 25 C 5.528636 7.714831 2.869491 4.833020 6.646039 26 C 3.995892 4.279343 4.415709 11.302042 4.591823 27 C 4.334575 4.332586 5.181406 11.472876 4.665486 28 C 5.398020 4.864553 6.532609 12.786318 5.478700 29 C 6.094911 5.327065 7.204330 13.873046 6.160101 30 C 5.859880 5.280036 6.678385 13.741202 6.104305 31 C 4.879223 4.775094 5.347903 12.521124 5.369229 32 H 2.098619 2.150798 6.376490 9.599940 1.080787 33 H 3.232046 2.148561 6.116486 12.200963 3.146656 34 H 3.265776 5.015612 1.915970 8.124334 4.387683 35 H 5.102829 6.101339 3.315230 10.929909 6.138523 36 H 6.958318 8.977517 3.347737 7.717916 8.266107 37 H 6.891242 9.099775 4.065331 5.633249 8.108980 38 H 8.043986 10.284304 5.827683 3.488933 9.099171 39 H 6.591766 8.643232 4.888676 3.495013 7.454242 40 H 5.137421 7.208502 2.527239 5.646941 6.225052 41 H 4.125327 4.408832 4.931215 10.670945 4.469924 42 H 7.031643 6.034792 8.279046 14.874980 6.968864 43 H 6.660368 5.959729 7.438167 14.652091 6.879680 44 H 3.262092 3.968679 4.034402 10.868347 4.123170 45 H 2.522027 4.196897 2.729236 9.106293 3.755252 46 H 5.648158 6.912881 3.008972 9.664443 6.645211 47 H 6.654974 7.876258 3.493539 10.589872 7.730954 48 H 6.077081 6.864466 4.188632 11.341204 6.941063 11 12 13 14 15 11 C 0.000000 12 C 2.522593 0.000000 13 C 3.345874 1.553452 0.000000 14 C 4.760610 2.548235 1.563446 0.000000 15 C 5.840343 3.921403 2.561280 1.535610 0.000000 16 C 5.442366 2.968332 2.520376 1.506287 2.486645 17 C 7.226854 4.782039 4.811436 3.916023 4.677675 18 C 6.663880 4.354823 4.254283 3.668619 4.360140 19 C 10.308850 8.883472 8.883760 8.909870 9.284900 20 C 7.362187 5.315229 5.258008 4.931553 5.498683 21 C 8.334515 6.337846 6.490317 6.137386 6.788945 22 C 9.201122 7.407344 7.551572 7.334272 7.906484 23 C 9.197152 7.596545 7.583111 7.528624 7.949433 24 C 8.326023 6.770314 6.563729 6.590292 6.888405 25 C 7.365056 5.586046 5.316306 5.230728 5.576215 26 C 3.221501 2.513215 1.525931 2.537776 3.002517 27 C 3.606100 3.567468 2.532796 3.629735 3.684137 28 C 4.239710 4.702507 3.805836 4.779070 4.685116 29 C 4.546705 5.066081 4.350964 5.133768 5.123489 30 C 4.242248 4.386023 3.848991 4.426839 4.653604 31 C 3.583882 3.110459 2.562928 3.124046 3.620050 32 H 3.130675 4.460605 5.199144 6.632943 7.615217 33 H 1.080432 2.854847 3.539755 4.814886 5.840607 34 H 4.374773 2.657451 1.925894 2.486827 3.077593 35 H 4.873205 2.746728 2.165913 1.092101 2.154721 36 H 8.154041 5.742211 5.871240 4.952530 5.675899 37 H 8.579187 6.491109 6.781534 6.302969 7.066119 38 H 10.031149 8.261035 8.508648 8.263277 8.885665 39 H 8.574285 7.230833 6.906931 7.065666 7.227472 40 H 6.829220 5.118175 4.611758 4.609928 4.800099 41 H 3.910304 3.807321 2.725679 3.872445 3.837852 42 H 5.370693 6.110708 5.433808 6.185338 6.091033 43 H 4.899133 5.069949 4.698511 5.101290 5.365153 44 H 2.733083 1.090262 2.191254 2.809590 4.227917 45 H 3.309030 1.090255 2.179759 2.758735 4.197374 46 H 6.025845 4.223390 2.784418 2.170339 1.092078 47 H 6.795892 4.714288 3.511289 2.171218 1.092381 48 H 5.802936 4.242362 2.826517 2.174067 1.092184 16 17 18 19 20 16 C 0.000000 17 C 2.430507 0.000000 18 C 2.226387 1.366014 0.000000 19 C 7.735047 6.613759 5.702175 0.000000 20 C 3.596638 2.537597 1.474710 4.227544 0.000000 21 C 4.716584 3.035162 2.503477 3.719606 1.400246 22 C 5.972910 4.412103 3.775607 2.453467 2.421044 23 C 6.316641 5.202758 4.266768 1.435415 2.792129 24 C 5.539294 4.939423 3.765109 2.453540 2.421233 25 C 4.156593 3.756413 2.486978 3.719921 1.399820 26 C 3.865882 6.244037 5.746158 10.251962 6.745565 27 C 4.880510 7.239011 6.550266 10.488269 7.357444 28 C 6.136282 8.533147 7.904387 11.823160 8.738821 29 C 6.585400 8.992573 8.548894 12.870693 9.534676 30 C 5.874592 8.217667 7.954746 12.687602 9.077390 31 C 4.528317 6.852222 6.598073 11.446151 7.745453 32 H 6.805514 8.019291 7.106241 8.859978 7.178570 33 H 5.699498 7.617601 7.191780 11.217165 8.042654 34 H 2.447606 4.189032 3.167511 7.065633 3.764441 35 H 2.119831 4.266993 4.328349 9.788680 5.698125 36 H 3.488851 1.079767 2.208768 6.611541 2.940120 37 H 4.822182 2.754242 2.729088 4.584739 2.161112 38 H 6.859106 5.077471 4.648515 2.675655 3.403664 39 H 6.180785 5.875462 4.633524 2.675733 3.404041 40 H 3.780049 4.022734 2.686828 4.593270 2.150971 41 H 4.902024 7.139758 6.277501 9.729103 6.897545 42 H 7.650532 10.060259 9.626621 13.888800 10.606385 43 H 6.519005 8.778688 8.655755 13.580709 9.853476 44 H 3.361040 5.108574 4.955303 9.782120 6.059862 45 H 2.577575 3.937763 3.508212 8.023296 4.420162 46 H 2.771250 4.798650 4.203274 8.600892 5.107796 47 H 2.696153 4.491759 4.417605 9.479730 5.616921 48 H 3.439615 5.710868 5.412796 10.257132 6.541625 21 22 23 24 25 21 C 0.000000 22 C 1.385782 0.000000 23 C 2.407595 1.399581 0.000000 24 C 2.789444 2.426860 1.399168 0.000000 25 C 2.414323 2.789183 2.407479 1.386261 0.000000 26 C 8.003676 9.039162 8.992098 7.897038 6.695377 27 C 8.674149 9.575140 9.328664 8.120843 7.046459 28 C 10.057244 10.958106 10.688499 9.460437 8.410827 29 C 10.815787 11.816282 11.673343 10.500690 9.369621 30 C 10.293349 11.394535 11.414345 10.335897 9.114970 31 C 8.937343 10.063160 10.143550 9.115974 7.862384 32 H 7.941150 8.369044 8.083241 7.328958 6.846070 33 H 9.043086 9.997417 10.052876 9.164598 8.120272 34 H 5.086170 5.973013 5.811667 4.701018 3.517014 35 H 6.791746 8.060001 8.384532 7.534355 6.162203 36 H 2.943290 4.262627 5.272411 5.281378 4.280846 37 H 1.084345 2.133493 3.385594 3.873562 3.401885 38 H 2.146810 1.083795 2.157664 3.408672 3.872954 39 H 3.873339 3.408755 2.157228 1.083901 2.147649 40 H 3.395672 3.872728 3.390584 2.142365 1.083562 41 H 8.232919 9.019005 8.640641 7.379944 6.407368 42 H 11.893632 12.882888 12.711779 11.519425 10.410442 43 H 11.022559 12.175878 12.278878 11.246687 9.993058 44 H 6.999621 8.149457 8.465367 7.711145 6.488453 45 H 5.341378 6.427139 6.718942 6.016219 4.843824 46 H 6.464914 7.454604 7.328381 6.171216 4.938290 47 H 6.819131 7.979732 8.127350 7.158423 5.840606 48 H 7.845808 8.949970 8.944564 7.833180 6.549819 26 27 28 29 30 26 C 0.000000 27 C 1.393786 0.000000 28 C 2.405520 1.385105 0.000000 29 C 2.825431 2.429013 1.384837 0.000000 30 C 2.443068 2.785915 2.380344 1.390420 0.000000 31 C 1.394910 2.378992 2.720186 2.394288 1.384406 32 H 5.561576 5.492946 6.273017 7.044508 7.099242 33 H 3.054056 3.544886 3.921504 3.908233 3.457934 34 H 3.197332 3.609117 4.993185 5.877285 5.635467 35 H 2.760422 4.043304 5.002197 5.059480 4.102192 36 H 7.298576 8.314683 9.603880 10.033419 9.214472 37 H 8.304743 9.116100 10.485053 11.129400 10.482561 38 H 10.011385 10.592284 11.976211 12.804333 12.336832 39 H 8.122029 8.161038 9.447225 10.580167 10.557225 40 H 5.889022 6.125025 7.467718 8.475431 8.311894 41 H 2.146458 1.081652 2.145569 3.402751 3.867454 42 H 3.908397 3.405167 2.148067 1.083140 2.162007 43 H 3.410266 3.868794 3.376782 2.161961 1.083363 44 H 2.753811 3.992617 4.928190 4.989313 4.062016 45 H 3.461387 4.468640 5.689794 6.122788 5.432645 46 H 3.331194 3.678964 4.768776 5.471480 5.242075 47 H 4.009466 4.745403 5.667884 5.988107 5.420627 48 H 2.668700 3.210707 3.959190 4.268521 3.868643 31 32 33 34 35 31 C 0.000000 32 H 6.405786 0.000000 33 H 2.994182 4.161444 0.000000 34 H 4.435535 5.022539 4.940951 0.000000 35 H 2.825577 7.121818 4.720777 3.489254 0.000000 36 H 7.851298 8.836320 8.549674 5.229529 5.212171 37 H 9.104098 8.407049 9.220795 5.618175 6.804281 38 H 10.990662 9.118833 10.831205 6.994558 8.926215 39 H 9.414150 7.369488 9.439758 4.987139 8.072027 40 H 7.117492 6.489634 7.545040 2.739645 5.624605 41 H 3.367299 5.151839 4.125245 3.169779 4.525940 42 H 3.386833 7.804328 4.670444 6.930703 6.066787 43 H 2.135821 7.893921 3.975980 6.557298 4.574630 44 H 2.825000 5.159227 2.695466 3.636515 2.562035 45 H 4.115177 4.604457 3.796559 2.541737 3.063516 46 H 4.254016 7.391493 6.183285 2.652244 3.062130 47 H 4.427887 8.584574 6.760343 3.889544 2.511859 48 H 3.069976 7.835580 5.644006 3.746375 2.474391 36 37 38 39 40 36 H 0.000000 37 H 2.337974 0.000000 38 H 4.727552 2.457233 0.000000 39 H 6.291379 4.957425 4.303761 0.000000 40 H 4.746840 4.298100 4.956508 2.471826 0.000000 41 H 8.215576 8.786304 10.058477 7.317605 5.440968 42 H 11.097241 12.212422 13.875499 11.557969 9.496557 43 H 9.726850 11.128221 13.086487 11.520299 9.231479 44 H 6.001348 7.007169 8.946919 8.232831 6.068774 45 H 4.845584 5.450814 7.240511 6.588586 4.551373 46 H 5.807443 6.899399 8.480359 6.394875 4.053959 47 H 5.381035 7.004937 8.911541 7.572565 5.173598 48 H 6.706989 8.125000 9.939376 8.096200 5.709536 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950422 2.517758 0.000000 44 H 4.475217 5.986143 4.542922 0.000000 45 H 4.538051 7.178079 6.089997 1.771924 0.000000 46 H 3.522106 6.430784 6.075220 4.765431 4.413856 47 H 4.916950 6.907234 5.999135 4.907138 4.849930 48 H 3.572437 5.169371 4.564280 4.423924 4.754891 46 47 48 46 H 0.000000 47 H 1.775766 0.000000 48 H 1.774830 1.770803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2315629 0.0731319 0.0655836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8049661650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7625136672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.009394 0.002552 -0.004577 Rot= 1.000000 -0.000162 0.000155 -0.000185 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2369 2259. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2845 2393. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99774432 A.U. after 10 cycles NFock= 10 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 0.000060622 -0.000264807 -0.000080093 2 9 -0.000114530 0.000098392 0.000150408 3 9 -0.000388470 0.000130123 0.000202049 4 8 -0.000364700 0.000101352 -0.000403196 5 7 -0.000902307 -0.000717214 -0.000150195 6 7 0.000033986 0.000680160 -0.000522399 7 7 -0.000351908 -0.000509378 0.000411347 8 7 -0.000318289 -0.000373740 0.000114309 9 7 -0.000056072 -0.000017095 -0.000247719 10 6 0.001088746 0.000042194 0.000339843 11 6 -0.000050289 0.000295994 -0.000116462 12 6 0.000224771 0.000339156 0.000007918 13 6 0.000547661 -0.000365552 0.000303549 14 6 0.000125503 -0.000014857 0.000067082 15 6 -0.000079092 0.000015021 -0.000017632 16 6 -0.000007413 0.000248044 0.000010596 17 6 0.000065642 0.000150040 0.000299697 18 6 -0.000090650 -0.000052353 -0.000002286 19 6 -0.000033017 0.000080696 0.000413111 20 6 -0.000041094 0.000017042 0.000014370 21 6 0.000100347 -0.000079236 0.000085804 22 6 -0.000182897 0.000089065 -0.000110046 23 6 0.000229517 -0.000135096 -0.000167928 24 6 -0.000240013 0.000120353 -0.000067262 25 6 0.000140438 -0.000062675 -0.000004013 26 6 0.000118178 0.000079028 -0.000028063 27 6 -0.000031513 -0.000007627 0.000042942 28 6 0.000487625 -0.000164996 -0.000392436 29 6 -0.000085095 0.000055292 0.000070003 30 6 0.000030967 -0.000005217 0.000016194 31 6 0.000140743 -0.000034178 -0.000153702 32 1 0.000086677 0.000025520 0.000043570 33 1 -0.000061155 -0.000103710 -0.000041636 34 1 -0.000036400 0.000271557 -0.000097011 35 1 -0.000016496 -0.000050726 -0.000050285 36 1 0.000023771 -0.000006405 0.000033417 37 1 -0.000016325 0.000035210 0.000013912 38 1 0.000018223 -0.000013173 0.000041423 39 1 0.000046813 -0.000020543 -0.000001473 40 1 0.000001084 -0.000002059 -0.000008851 41 1 -0.000035325 0.000038502 0.000057272 42 1 0.000047772 -0.000020330 -0.000006035 43 1 -0.000033929 0.000001510 0.000024725 44 1 -0.000136474 -0.000048660 -0.000075570 45 1 -0.000022761 0.000060927 0.000017176 46 1 0.000030822 0.000082927 0.000027987 47 1 0.000013635 -0.000001669 -0.000004643 48 1 0.000032669 0.000013193 -0.000059770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088746 RMS 0.000221334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000805924 RMS 0.000148529 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= -4.56D-05 DEPred=-5.55D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 4.2426D-01 1.8952D-01 Trust test= 8.22D-01 RLast= 6.32D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00297 0.00640 0.00780 0.00797 Eigenvalues --- 0.01079 0.01104 0.01294 0.01498 0.01607 Eigenvalues --- 0.01656 0.01752 0.01797 0.01882 0.01984 Eigenvalues --- 0.02080 0.02107 0.02147 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02214 0.02220 Eigenvalues --- 0.02223 0.02230 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02289 0.02395 0.02464 Eigenvalues --- 0.02509 0.02543 0.03151 0.04290 0.04448 Eigenvalues --- 0.05048 0.05366 0.05468 0.05567 0.05616 Eigenvalues --- 0.05894 0.06908 0.07977 0.09500 0.12669 Eigenvalues --- 0.15620 0.15904 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16256 0.17098 Eigenvalues --- 0.18549 0.19149 0.20810 0.21939 0.22047 Eigenvalues --- 0.22432 0.22837 0.23242 0.23538 0.23677 Eigenvalues --- 0.23756 0.24002 0.24570 0.24948 0.24990 Eigenvalues --- 0.24997 0.24998 0.25000 0.25185 0.25885 Eigenvalues --- 0.26650 0.27711 0.28937 0.29407 0.30046 Eigenvalues --- 0.30794 0.32770 0.33564 0.34483 0.34514 Eigenvalues --- 0.34623 0.34645 0.34748 0.34962 0.35240 Eigenvalues --- 0.35394 0.35504 0.35528 0.35556 0.35566 Eigenvalues --- 0.35610 0.35799 0.35888 0.36037 0.36270 Eigenvalues --- 0.38099 0.39872 0.40066 0.41975 0.42593 Eigenvalues --- 0.43249 0.43430 0.44468 0.45836 0.46210 Eigenvalues --- 0.46803 0.46836 0.46972 0.47140 0.47518 Eigenvalues --- 0.47877 0.48198 0.48266 0.50249 0.52126 Eigenvalues --- 0.52924 0.53671 0.53999 0.56265 0.59721 Eigenvalues --- 0.64142 0.64506 1.28055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.07738003D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68326 0.14235 0.03947 0.04368 0.09123 Iteration 1 RMS(Cart)= 0.00892759 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27500 0.00007 0.00056 -0.00014 0.00042 3.27541 R2 3.24618 0.00008 -0.00016 0.00056 0.00040 3.24658 R3 2.55912 0.00020 -0.00008 0.00068 0.00060 2.55972 R4 2.54295 -0.00045 -0.00008 -0.00114 -0.00122 2.54173 R5 2.65597 -0.00063 -0.00011 -0.00141 -0.00153 2.65444 R6 1.84184 -0.00020 -0.00026 -0.00047 -0.00073 1.84111 R7 2.55543 0.00035 0.00037 -0.00009 0.00028 2.55571 R8 2.53951 -0.00003 -0.00015 0.00057 0.00043 2.53994 R9 2.73685 -0.00029 0.00029 -0.00157 -0.00128 2.73557 R10 2.49450 0.00006 -0.00006 0.00009 0.00003 2.49453 R11 2.56910 -0.00013 0.00015 -0.00038 -0.00023 2.56887 R12 2.49781 0.00025 0.00044 -0.00083 -0.00039 2.49741 R13 2.46231 0.00004 -0.00005 -0.00021 -0.00026 2.46205 R14 2.60725 0.00008 0.00020 -0.00030 -0.00009 2.60716 R15 2.19199 -0.00018 0.00010 -0.00034 -0.00024 2.19175 R16 2.04239 0.00010 0.00013 -0.00003 0.00010 2.04249 R17 2.04172 0.00003 -0.00003 0.00016 0.00013 2.04185 R18 2.93560 0.00000 0.00033 -0.00052 -0.00019 2.93541 R19 2.06030 0.00009 -0.00018 0.00050 0.00031 2.06061 R20 2.06028 0.00000 -0.00018 0.00040 0.00022 2.06050 R21 2.95448 0.00032 0.00045 -0.00045 0.00000 2.95448 R22 2.88359 0.00008 0.00030 0.00003 0.00034 2.88393 R23 2.90188 -0.00005 -0.00011 -0.00001 -0.00012 2.90176 R24 2.84647 0.00044 0.00039 -0.00014 0.00026 2.84673 R25 2.06377 -0.00001 -0.00020 0.00045 0.00026 2.06403 R26 2.06373 -0.00002 0.00001 -0.00008 -0.00007 2.06365 R27 2.06430 -0.00001 -0.00015 0.00024 0.00008 2.06439 R28 2.06393 0.00006 0.00010 -0.00002 0.00009 2.06401 R29 2.58139 -0.00012 -0.00006 0.00000 -0.00006 2.58133 R30 2.04046 0.00002 0.00006 -0.00006 0.00000 2.04046 R31 2.78680 -0.00005 -0.00001 -0.00011 -0.00013 2.78667 R32 2.71254 0.00002 -0.00028 0.00055 0.00026 2.71280 R33 2.64608 0.00001 0.00030 -0.00055 -0.00025 2.64583 R34 2.64528 0.00004 0.00041 -0.00066 -0.00025 2.64503 R35 2.61875 -0.00015 -0.00016 -0.00003 -0.00018 2.61857 R36 2.04911 0.00003 -0.00006 0.00022 0.00016 2.04928 R37 2.64482 0.00007 0.00038 -0.00051 -0.00013 2.64469 R38 2.04808 0.00004 0.00002 0.00008 0.00010 2.04818 R39 2.64405 0.00001 0.00023 -0.00040 -0.00017 2.64387 R40 2.61965 -0.00013 -0.00020 0.00007 -0.00012 2.61953 R41 2.04828 0.00005 0.00007 0.00002 0.00009 2.04837 R42 2.04764 0.00001 -0.00002 0.00006 0.00004 2.04768 R43 2.63387 -0.00001 0.00016 -0.00024 -0.00007 2.63380 R44 2.63600 -0.00002 -0.00009 0.00007 -0.00002 2.63598 R45 2.61747 0.00013 0.00010 0.00016 0.00026 2.61772 R46 2.04403 -0.00002 0.00000 -0.00008 -0.00008 2.04395 R47 2.61696 0.00004 0.00017 -0.00010 0.00006 2.61703 R48 2.62751 0.00001 -0.00014 0.00019 0.00004 2.62755 R49 2.04684 0.00001 0.00005 -0.00006 0.00000 2.04683 R50 2.61615 -0.00005 0.00005 -0.00021 -0.00015 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Maximum Force 0.000806 0.000002 NO RMS Force 0.000149 0.000001 NO Maximum Displacement 0.037868 0.000006 NO RMS Displacement 0.008931 0.000004 NO Predicted change in Energy=-1.429785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994957 7.918818 6.673458 2 9 0 -2.007712 10.812154 2.836583 3 9 0 2.411355 9.471922 -0.000503 4 8 0 1.073353 8.392987 4.470291 5 7 0 1.118683 11.168790 5.084654 6 7 0 2.152894 10.906378 5.915674 7 7 0 2.702818 12.546404 4.459157 8 7 0 -0.510810 7.359454 6.486699 9 7 0 3.793242 4.284359 11.976827 10 6 0 3.073640 11.756971 5.501855 11 6 0 1.466686 12.141734 4.225107 12 6 0 -0.103501 10.395461 5.146049 13 6 0 -0.064132 9.169212 4.193334 14 6 0 -1.365046 8.320745 4.372461 15 6 0 -1.376260 7.105979 3.433246 16 6 0 -1.499035 7.858820 5.800041 17 6 0 -2.210848 7.229381 8.037801 18 6 0 -0.891445 7.004882 7.764522 19 6 0 2.997625 4.748666 11.272121 20 6 0 0.109267 6.428475 8.681525 21 6 0 -0.109562 6.398692 10.064111 22 6 0 0.831702 5.845407 10.917354 23 6 0 2.017165 5.318753 10.392055 24 6 0 2.251572 5.350769 9.013127 25 6 0 1.300917 5.902932 8.168787 26 6 0 0.062305 9.653159 2.751522 27 6 0 1.187781 9.326862 1.996962 28 6 0 1.312565 9.801687 0.701640 29 6 0 0.352022 10.602164 0.106276 30 6 0 -0.776396 10.933979 0.847829 31 6 0 -0.899667 10.458808 2.142191 32 1 0 4.044787 11.814412 5.972799 33 1 0 0.797861 12.520178 3.465543 34 1 0 0.906654 7.947602 5.320614 35 1 0 -2.218924 8.959994 4.137444 36 1 0 -2.759985 7.013148 8.942005 37 1 0 -1.013415 6.825497 10.484677 38 1 0 0.656644 5.827979 11.986831 39 1 0 3.170971 4.942865 8.609067 40 1 0 1.476332 5.924023 7.099703 41 1 0 1.961445 8.706992 2.429498 42 1 0 0.484108 10.956045 -0.908864 43 1 0 -1.560076 11.557077 0.433887 44 1 0 -0.944651 11.045166 4.902366 45 1 0 -0.207882 10.060117 6.178306 46 1 0 -0.497254 6.483289 3.612560 47 1 0 -2.273044 6.505108 3.600958 48 1 0 -1.369156 7.428711 2.389810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905880 0.000000 3 F 8.728236 5.419726 0.000000 4 O 4.650799 4.244329 4.789817 0.000000 5 N 5.478016 3.867216 5.514453 2.843339 0.000000 6 N 6.000010 5.176902 6.093079 3.093812 1.352422 7 N 7.666964 5.275364 5.424570 4.461631 2.190560 8 N 2.553185 5.242633 7.421951 2.764718 4.374016 9 N 9.349581 12.641488 13.125428 8.979238 10.102014 10 C 7.275434 5.815194 5.994666 4.047426 2.083715 11 C 6.613147 3.970796 5.086854 3.777291 1.344079 12 C 4.102104 3.022132 5.802105 2.418995 1.447599 13 C 4.037850 2.884014 4.879338 1.404671 2.488336 14 C 2.848288 2.996508 5.891454 2.441430 3.845451 15 C 3.712123 3.806636 5.633325 2.955073 5.045625 16 C 1.733275 4.214619 7.179105 2.944613 4.280202 17 C 1.718017 6.319034 9.539816 4.986691 5.943551 18 C 2.539776 6.326606 8.791495 4.079121 5.344196 19 C 8.191985 11.531591 12.236213 7.952911 9.112253 20 C 3.986184 7.606680 9.483659 4.745868 6.035477 21 C 4.704553 8.678640 10.821101 6.055356 7.004100 22 C 6.078899 9.900995 11.612343 6.936367 7.901971 23 C 6.760894 10.171640 11.198637 6.738620 7.949762 24 C 6.292456 9.279974 9.912364 5.592911 7.110957 25 C 4.975374 7.967426 8.983767 4.464419 6.105272 26 C 5.266533 2.373915 3.622779 2.358902 2.976001 27 C 6.430202 3.622462 2.346922 2.646237 3.596014 28 C 7.600168 4.074710 1.345024 4.030432 4.595364 29 C 7.844137 3.614833 2.351532 4.944230 5.068835 30 C 6.924678 2.342247 3.608190 4.795877 4.647274 31 C 5.601265 1.354547 4.065458 3.685169 3.638118 32 H 8.076173 6.890073 6.620853 4.774212 3.125334 33 H 6.771167 3.344275 4.889653 4.256655 2.133237 34 H 4.129598 4.782217 5.736024 0.974272 3.236771 35 H 2.849147 2.273180 6.230904 3.357286 4.112859 36 H 2.453927 7.230113 10.618699 6.049352 6.869685 37 H 4.432522 8.681900 11.343351 6.556254 7.250536 38 H 6.777738 10.754898 12.651226 7.953068 8.739438 39 H 7.114882 9.725682 9.757770 5.782112 7.442816 40 H 4.914602 7.362511 7.992170 3.629323 5.629912 41 H 6.572544 4.511278 2.586975 2.247697 3.717600 42 H 8.878077 4.500916 2.596541 5.987636 6.030772 43 H 7.363970 2.555042 4.506532 5.765325 5.381093 44 H 4.136977 2.334920 6.146218 3.360518 2.075057 45 H 3.549384 3.869375 6.736769 2.708911 2.045729 46 H 4.203374 4.650021 5.517804 2.617146 5.170322 47 H 3.458321 4.382387 6.611815 3.939314 5.954418 48 H 4.607935 3.472038 4.917374 3.350235 5.238293 6 7 8 9 10 6 N 0.000000 7 N 2.261315 0.000000 8 N 4.472366 6.429836 0.000000 9 N 9.125757 11.223447 7.623817 0.000000 10 C 1.320049 1.359386 5.758156 9.913779 0.000000 11 C 2.203407 1.321575 5.647610 11.280087 2.088164 12 C 2.438170 3.601917 3.343738 9.959403 3.474843 13 C 3.301424 4.374026 2.955380 9.966137 4.272510 14 C 4.630648 5.866109 2.474632 10.036271 5.725829 15 C 5.749818 6.876744 3.183838 10.376804 6.761101 16 C 4.757894 6.436380 1.302863 8.884686 6.016133 17 C 6.088183 8.075986 2.304987 7.761326 7.406477 18 C 5.282793 7.385976 1.379650 6.862292 6.589682 19 C 8.205030 10.358963 6.482715 1.159827 9.078441 20 C 5.646056 7.872989 2.463428 5.387756 6.876822 21 C 6.530503 8.781763 3.725848 4.833297 7.723867 22 C 7.237111 9.492773 4.870871 3.511420 8.324692 23 C 7.160863 9.375945 5.080052 2.595365 8.153579 24 C 6.361505 8.527569 4.248342 3.506778 7.351480 25 C 5.553094 7.737080 2.869361 4.830386 6.672694 26 C 3.994117 4.273078 4.420531 11.307084 4.588954 27 C 4.333891 4.327031 5.187836 11.480982 4.663279 28 C 5.395613 4.856460 6.538815 12.795487 5.474174 29 C 6.089728 5.315439 7.208984 13.880441 6.152484 30 C 5.853593 5.267498 6.681663 13.746041 6.095904 31 C 4.874179 4.764902 5.350884 12.524667 5.362811 32 H 2.099298 2.151233 6.392512 9.633967 1.080840 33 H 3.231657 2.148679 6.121526 12.216504 3.147733 34 H 3.265205 5.011716 1.927401 8.127540 4.386339 35 H 5.105223 6.098310 3.316381 10.929942 6.139701 36 H 6.960768 8.975247 3.347722 7.720182 8.268595 37 H 6.896005 9.101981 4.064671 5.638071 8.114922 38 H 8.055299 10.295141 5.827505 3.495871 9.113162 39 H 6.622261 8.674948 4.888749 3.487500 7.489746 40 H 5.165609 7.234133 2.526850 5.642952 6.255221 41 H 4.126423 4.405705 4.938500 10.680199 4.469757 42 H 7.025783 6.022256 8.283700 14.882970 6.960207 43 H 6.652785 5.945910 7.440264 14.655712 6.869904 44 H 3.262030 3.969154 4.035196 10.872173 4.124647 45 H 2.521586 4.196341 2.735041 9.109951 3.755700 46 H 5.647240 6.907862 3.004750 9.654253 6.643225 47 H 6.657177 7.873561 3.487531 10.577652 7.731914 48 H 6.077064 6.859588 4.186413 11.333499 6.939531 11 12 13 14 15 11 C 0.000000 12 C 2.522517 0.000000 13 C 3.343696 1.553352 0.000000 14 C 4.758191 2.548407 1.563445 0.000000 15 C 5.836799 3.921008 2.560536 1.535548 0.000000 16 C 5.442359 2.968125 2.521424 1.506424 2.486677 17 C 7.224410 4.777782 4.811576 3.916781 4.681206 18 C 6.668995 4.355833 4.257012 3.669042 4.359497 19 C 10.327712 8.889997 8.889590 8.910553 9.280935 20 C 7.371810 5.318067 5.261707 4.931766 5.496384 21 C 8.340328 6.337313 6.491831 6.137216 6.787721 22 C 9.210489 7.408479 7.553982 7.334073 7.904177 23 C 9.213433 7.602025 7.588279 7.529066 7.945725 24 C 8.346160 6.778612 6.570647 6.590635 6.883095 25 C 7.382597 5.593939 5.323173 5.231183 5.571351 26 C 3.215081 2.512422 1.526110 2.537735 3.003722 27 C 3.600823 3.567361 2.533020 3.629351 3.683686 28 C 4.232540 4.702189 3.806211 4.778882 4.685968 29 C 4.536246 5.064538 4.350929 5.133569 5.126305 30 C 4.230378 4.383775 3.848912 4.427023 4.658090 31 C 3.573571 3.108224 2.562882 3.124419 3.624283 32 H 3.131800 4.461528 5.200653 6.635743 7.616195 33 H 1.080502 2.854992 3.535772 4.809980 5.834501 34 H 4.370872 2.653846 1.924972 2.489749 3.079315 35 H 4.869792 2.748247 2.165647 1.092236 2.154844 36 H 8.149618 5.736395 5.870784 4.953423 5.680646 37 H 8.578781 6.486411 6.780496 6.302269 7.066329 38 H 10.038129 8.260509 8.510109 8.263156 8.884244 39 H 8.599268 7.241924 6.915678 7.066425 7.221184 40 H 6.850060 5.128976 4.620742 4.610375 4.793454 41 H 3.907231 3.807175 2.725385 3.871671 3.835496 42 H 5.359942 6.109133 5.433762 6.185190 6.094087 43 H 4.886355 5.067093 4.698211 5.101396 5.370495 44 H 2.734170 1.090427 2.190262 2.807134 4.226322 45 H 3.309425 1.090370 2.180480 2.761434 4.198499 46 H 6.020820 4.220393 2.781919 2.169506 1.092038 47 H 6.793136 4.714771 3.511075 2.171684 1.092426 48 H 5.798526 4.242680 2.825797 2.174085 1.092229 16 17 18 19 20 16 C 0.000000 17 C 2.431140 0.000000 18 C 2.226558 1.365981 0.000000 19 C 7.735416 6.613847 5.702511 0.000000 20 C 3.596592 2.537473 1.474641 4.227949 0.000000 21 C 4.716451 3.035026 2.503382 3.719742 1.400114 22 C 5.972693 4.411839 3.775443 2.453553 2.420912 23 C 6.316819 5.202799 4.266964 1.435554 2.792396 24 C 5.539070 4.938992 3.764793 2.454012 2.420926 25 C 4.156463 3.756211 2.486801 3.720461 1.399687 26 C 3.866639 6.243930 5.749189 10.260154 6.750239 27 C 4.882370 7.241674 6.555876 10.500666 7.365271 28 C 6.137875 8.535248 7.909746 11.836702 8.746716 29 C 6.585690 8.991833 8.551922 12.881722 9.540100 30 C 5.873944 8.214462 7.955607 12.695164 9.080240 31 C 4.527588 6.848840 6.598506 11.452085 7.747543 32 H 6.812526 8.026189 7.120972 8.894050 7.199571 33 H 5.696830 7.612516 7.193988 11.232899 8.049191 34 H 2.454601 4.197352 3.177194 7.072891 3.773499 35 H 2.120154 4.267068 4.329013 9.790367 5.698924 36 H 3.489569 1.079765 2.208613 6.611156 2.939779 37 H 4.821763 2.753937 2.728791 4.584947 2.160879 38 H 6.859128 5.077527 4.648610 2.675055 3.403713 39 H 6.180807 5.875243 4.633400 2.675746 3.403868 40 H 3.779599 4.022348 2.686375 4.594004 2.150697 41 H 4.904577 7.144538 6.284794 9.743408 6.907246 42 H 7.650821 10.059504 9.629717 13.900566 10.612020 43 H 6.517395 8.773367 8.654926 13.586553 9.854583 44 H 3.356481 5.098473 4.951632 9.785767 6.058599 45 H 2.579897 3.934801 3.509672 8.027063 4.422161 46 H 2.771411 4.803729 4.203121 8.596044 5.105416 47 H 2.695847 4.496000 4.415184 9.471630 5.611901 48 H 3.439700 5.713841 5.412519 10.254115 6.540021 21 22 23 24 25 21 C 0.000000 22 C 1.385686 0.000000 23 C 2.407651 1.399509 0.000000 24 C 2.788847 2.426269 1.399077 0.000000 25 C 2.414018 2.788923 2.407738 1.386196 0.000000 26 C 8.005939 9.042774 8.999239 7.906400 6.704112 27 C 8.679642 9.582312 9.339722 8.134343 7.058861 28 C 10.062738 10.965591 10.700342 9.474873 8.423699 29 C 10.818536 11.821009 11.682654 10.512728 9.380153 30 C 10.293365 11.396266 11.420465 10.344705 9.122669 31 C 8.936758 10.064025 10.148318 9.123165 7.868827 32 H 7.957856 8.390563 8.113856 7.364638 6.877265 33 H 9.046387 10.004159 10.065973 9.180926 8.133973 34 H 5.092404 5.978991 5.819244 4.710308 3.528202 35 H 6.792280 8.060655 8.385896 7.535525 6.163330 36 H 2.943029 4.262140 5.272076 5.280555 4.280347 37 H 1.084430 2.133599 3.385746 3.873038 3.401559 38 H 2.147006 1.083850 2.157230 3.407997 3.872747 39 H 3.872787 3.408071 2.156758 1.083948 2.147714 40 H 3.395304 3.872491 3.390935 2.142618 1.083585 41 H 8.240428 9.028216 8.653646 7.395443 6.421720 42 H 11.896559 12.887936 12.721640 11.532084 10.421367 43 H 11.020624 12.175667 12.283260 11.253901 9.999166 44 H 6.995049 8.146963 8.467636 7.716240 6.492662 45 H 5.339961 6.426748 6.722131 6.021884 4.849812 46 H 6.463743 7.452049 7.323934 6.164801 4.932488 47 H 6.816475 7.975231 8.119873 7.148162 5.831027 48 H 7.844897 8.948164 8.941757 7.829166 6.546286 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405666 1.385240 0.000000 29 C 2.825221 2.428906 1.384870 0.000000 30 C 2.442942 2.785916 2.380591 1.390442 0.000000 31 C 1.394899 2.379041 2.720471 2.394207 1.384325 32 H 5.559479 5.491600 6.269068 7.037198 7.091141 33 H 3.044777 3.536387 3.910788 3.893870 3.441909 34 H 3.197200 3.609440 4.993728 5.877384 5.635327 35 H 2.757764 4.040037 4.998461 5.055374 4.098667 36 H 7.297743 8.316955 9.605479 10.031736 9.209952 37 H 8.303886 9.118300 10.486930 11.128290 10.478771 38 H 10.013799 10.598196 11.982325 12.807546 12.337026 39 H 8.133973 8.177555 9.465159 10.595830 10.569389 40 H 5.900221 6.140076 7.483202 8.488645 8.322282 41 H 2.146082 1.081610 2.145902 3.402834 3.867418 42 H 3.908178 3.404882 2.147699 1.083138 2.162251 43 H 3.410052 3.868822 3.377151 2.162245 1.083399 44 H 2.752775 3.992644 4.928221 4.987995 4.059549 45 H 3.461425 4.468689 5.689676 6.121835 5.431467 46 H 3.332052 3.679050 4.770814 5.475439 5.246933 47 H 4.010688 4.744724 5.668339 5.990796 5.425364 48 H 2.669847 3.208618 3.958859 4.271743 3.875045 31 32 33 34 35 31 C 0.000000 32 H 6.399910 0.000000 33 H 2.980286 4.162567 0.000000 34 H 4.435237 5.022494 4.935745 0.000000 35 H 2.822750 7.123925 4.714589 3.492000 0.000000 36 H 7.846708 8.841563 8.542674 5.237548 5.212174 37 H 9.100053 8.416158 9.218370 5.622573 6.804167 38 H 10.990160 9.137038 10.835950 6.999554 8.926997 39 H 9.424236 7.411587 9.460611 4.996949 8.073643 40 H 7.126470 6.524075 7.561528 2.754008 5.625568 41 H 3.367101 5.152800 4.119187 3.169828 4.522895 42 H 3.386888 7.795673 4.656220 6.930778 6.062659 43 H 2.135565 7.884178 3.959592 6.556918 4.571133 44 H 2.822128 5.160626 2.697493 3.632790 2.560629 45 H 4.114335 4.604886 3.797697 2.537823 3.069149 46 H 4.257778 7.390652 6.175999 2.651908 3.061653 47 H 4.432371 8.586578 6.754988 3.892105 2.513406 48 H 3.076235 7.834727 5.637038 3.746754 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.337853 0.000000 38 H 4.727467 2.457765 0.000000 39 H 6.290720 4.956945 4.302854 0.000000 40 H 4.746224 4.297620 4.956323 2.472378 0.000000 41 H 8.220326 8.790661 10.066471 7.336122 5.458120 42 H 11.095503 12.211338 13.878969 11.574480 9.510147 43 H 9.719833 11.122278 13.084607 11.531010 9.240356 44 H 5.989265 6.998038 8.942753 8.241120 6.075817 45 H 4.841000 5.445776 7.238602 6.596326 4.559914 46 H 5.814093 6.899965 8.478757 6.387007 4.045736 47 H 5.387206 7.005347 8.908672 7.560361 5.161075 48 H 6.711062 8.125102 9.938260 8.091436 5.704733 41 42 43 44 45 41 H 0.000000 42 H 4.287823 0.000000 43 H 4.950409 2.518512 0.000000 44 H 4.475213 5.984955 4.539615 0.000000 45 H 4.537674 7.177013 6.088323 1.772336 0.000000 46 H 3.519900 6.435208 6.080862 4.761773 4.411404 47 H 4.914418 6.910226 6.005085 4.906161 4.852391 48 H 3.567699 5.172806 4.572252 4.424012 4.756633 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774586 1.771140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319103 0.0729908 0.0655238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4871733522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4447125825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.006772 0.003343 -0.004896 Rot= 1.000000 -0.000135 -0.000064 0.000138 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2389 723. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3642 3536. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775243 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000107792 0.000183656 0.000150744 2 9 0.000051389 0.000052531 0.000009346 3 9 -0.000003464 0.000000958 0.000018643 4 8 0.000063046 0.000025178 -0.000026850 5 7 0.000084165 -0.000032676 -0.000002722 6 7 0.000007880 0.000019068 -0.000103926 7 7 -0.000000069 -0.000017794 0.000017966 8 7 0.000203212 0.000034890 -0.000010096 9 7 -0.000039292 0.000084239 0.000287901 10 6 0.000121283 0.000027418 0.000094053 11 6 -0.000037335 0.000051592 -0.000056076 12 6 -0.000094393 0.000161992 0.000020969 13 6 0.000095722 -0.000131086 0.000116230 14 6 -0.000128352 -0.000061292 -0.000019717 15 6 -0.000000970 0.000010152 -0.000054346 16 6 -0.000159860 -0.000109613 -0.000041808 17 6 -0.000059814 -0.000179880 0.000001410 18 6 -0.000058270 0.000161190 -0.000014792 19 6 0.000112230 -0.000184630 -0.000615529 20 6 -0.000075955 0.000042773 0.000006015 21 6 -0.000061287 0.000018747 0.000178887 22 6 -0.000150229 0.000078650 0.000054814 23 6 -0.000089791 0.000102860 0.000249675 24 6 0.000122731 -0.000035804 -0.000121224 25 6 0.000154533 -0.000075945 -0.000030687 26 6 0.000016520 0.000022655 0.000020700 27 6 -0.000017191 0.000021323 0.000019649 28 6 0.000070419 -0.000031404 -0.000074724 29 6 -0.000072676 0.000047353 0.000056608 30 6 -0.000008920 0.000025928 -0.000020499 31 6 -0.000028872 -0.000099160 -0.000075783 32 1 0.000010983 -0.000009551 0.000012283 33 1 -0.000005729 -0.000015342 0.000028560 34 1 -0.000128871 -0.000009869 -0.000035738 35 1 0.000022605 -0.000128751 0.000034181 36 1 -0.000028258 -0.000026803 -0.000001110 37 1 0.000021262 -0.000026494 0.000019144 38 1 -0.000051371 0.000020735 0.000003020 39 1 0.000014157 -0.000005208 -0.000047208 40 1 0.000034411 -0.000019476 0.000006921 41 1 -0.000001670 -0.000021421 0.000001863 42 1 -0.000003110 0.000004443 -0.000012016 43 1 0.000012764 -0.000001044 -0.000001731 44 1 -0.000014650 -0.000063066 0.000049155 45 1 -0.000046691 0.000025577 -0.000059177 46 1 0.000005517 -0.000001373 0.000014787 47 1 0.000038570 0.000049952 -0.000006881 48 1 -0.000004101 0.000013825 -0.000040882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615529 RMS 0.000092140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000590486 RMS 0.000064924 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= -8.12D-06 DEPred=-1.43D-05 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 4.2426D-01 1.0086D-01 Trust test= 5.68D-01 RLast= 3.36D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00295 0.00531 0.00728 0.00833 Eigenvalues --- 0.01088 0.01107 0.01270 0.01494 0.01624 Eigenvalues --- 0.01647 0.01758 0.01797 0.01902 0.01990 Eigenvalues --- 0.02107 0.02115 0.02157 0.02163 0.02191 Eigenvalues --- 0.02191 0.02208 0.02210 0.02219 0.02219 Eigenvalues --- 0.02222 0.02243 0.02251 0.02255 0.02263 Eigenvalues --- 0.02273 0.02279 0.02381 0.02455 0.02484 Eigenvalues --- 0.02535 0.03020 0.03638 0.04410 0.04726 Eigenvalues --- 0.05144 0.05445 0.05460 0.05614 0.05629 Eigenvalues --- 0.05889 0.06871 0.08009 0.09476 0.12598 Eigenvalues --- 0.15548 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16058 0.16450 0.17691 Eigenvalues --- 0.18564 0.19141 0.20853 0.21856 0.22037 Eigenvalues --- 0.22372 0.22810 0.23203 0.23513 0.23651 Eigenvalues --- 0.23866 0.24051 0.24531 0.24901 0.24995 Eigenvalues --- 0.24997 0.24999 0.25147 0.25314 0.25968 Eigenvalues --- 0.26934 0.27819 0.28928 0.29390 0.30026 Eigenvalues --- 0.30739 0.32089 0.33144 0.34494 0.34516 Eigenvalues --- 0.34626 0.34694 0.34845 0.34982 0.35204 Eigenvalues --- 0.35395 0.35500 0.35511 0.35557 0.35569 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36141 Eigenvalues --- 0.38194 0.39768 0.40154 0.41963 0.42598 Eigenvalues --- 0.43193 0.43402 0.43646 0.45840 0.46737 Eigenvalues --- 0.46798 0.46830 0.46978 0.47144 0.47538 Eigenvalues --- 0.47880 0.48218 0.48469 0.50232 0.52039 Eigenvalues --- 0.52695 0.53672 0.54013 0.56067 0.59698 Eigenvalues --- 0.64067 0.64441 1.28106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.14343066D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68713 0.29569 0.01048 0.00058 0.00613 Iteration 1 RMS(Cart)= 0.00308080 RMS(Int)= 0.00001772 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00003 -0.00012 0.00015 0.00004 3.27545 R2 3.24658 -0.00004 -0.00014 0.00030 0.00016 3.24674 R3 2.55972 -0.00002 -0.00020 0.00047 0.00027 2.55999 R4 2.54173 -0.00001 0.00040 -0.00092 -0.00052 2.54121 R5 2.65444 -0.00007 0.00049 -0.00125 -0.00076 2.65368 R6 1.84111 0.00000 0.00023 -0.00046 -0.00023 1.84088 R7 2.55571 0.00003 -0.00007 0.00013 0.00006 2.55577 R8 2.53994 0.00002 -0.00015 0.00038 0.00023 2.54017 R9 2.73557 0.00016 0.00044 -0.00086 -0.00042 2.73514 R10 2.49453 0.00001 -0.00001 0.00006 0.00005 2.49458 R11 2.56887 0.00003 0.00008 -0.00021 -0.00013 2.56874 R12 2.49741 0.00008 0.00016 -0.00035 -0.00019 2.49722 R13 2.46205 0.00007 0.00009 -0.00010 -0.00001 2.46204 R14 2.60716 0.00004 0.00004 -0.00009 -0.00005 2.60711 R15 2.19175 0.00011 0.00008 -0.00017 -0.00009 2.19167 R16 2.04249 0.00001 -0.00002 0.00006 0.00004 2.04253 R17 2.04185 -0.00002 -0.00004 0.00008 0.00003 2.04189 R18 2.93541 0.00012 0.00008 -0.00002 0.00006 2.93548 R19 2.06061 -0.00004 -0.00011 0.00025 0.00014 2.06075 R20 2.06050 -0.00006 -0.00008 0.00013 0.00005 2.06055 R21 2.95448 0.00008 0.00004 0.00006 0.00010 2.95458 R22 2.88393 0.00006 -0.00010 0.00028 0.00018 2.88411 R23 2.90176 0.00000 0.00003 -0.00005 -0.00002 2.90175 R24 2.84673 0.00006 -0.00004 0.00021 0.00017 2.84690 R25 2.06403 -0.00010 -0.00009 0.00009 0.00000 2.06402 R26 2.06365 0.00001 0.00003 -0.00004 -0.00002 2.06364 R27 2.06439 -0.00006 -0.00004 0.00001 -0.00002 2.06436 R28 2.06401 0.00004 -0.00002 0.00011 0.00008 2.06410 R29 2.58133 0.00000 0.00001 -0.00003 -0.00002 2.58131 R30 2.04046 0.00002 0.00000 0.00001 0.00001 2.04047 R31 2.78667 -0.00001 0.00004 -0.00012 -0.00008 2.78659 R32 2.71280 -0.00011 -0.00010 0.00014 0.00004 2.71284 R33 2.64583 0.00014 0.00010 -0.00012 -0.00002 2.64581 R34 2.64503 0.00020 0.00010 -0.00008 0.00002 2.64505 R35 2.61857 -0.00009 0.00005 -0.00020 -0.00015 2.61842 R36 2.04928 -0.00002 -0.00006 0.00011 0.00006 2.04933 R37 2.64469 0.00021 0.00006 0.00003 0.00010 2.64479 R38 2.04818 0.00001 -0.00003 0.00009 0.00006 2.04824 R39 2.64387 0.00009 0.00007 -0.00010 -0.00003 2.64384 R40 2.61953 -0.00011 0.00003 -0.00016 -0.00013 2.61940 R41 2.04837 0.00003 -0.00003 0.00010 0.00007 2.04844 R42 2.04768 0.00000 -0.00001 0.00004 0.00002 2.04770 R43 2.63380 0.00001 0.00003 -0.00010 -0.00007 2.63373 R44 2.63598 0.00001 0.00000 0.00004 0.00004 2.63601 R45 2.61772 0.00005 -0.00008 0.00023 0.00015 2.61788 R46 2.04395 0.00001 0.00003 -0.00004 -0.00002 2.04393 R47 2.61703 0.00005 -0.00001 0.00005 0.00004 2.61706 R48 2.62755 -0.00004 -0.00002 0.00003 0.00002 2.62757 R49 2.04683 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61599 0.00000 0.00005 -0.00014 -0.00009 2.61590 R51 2.04733 -0.00001 -0.00002 0.00005 0.00003 2.04735 A1 1.56318 0.00005 -0.00006 0.00026 0.00020 1.56337 A2 1.86100 -0.00020 -0.00010 -0.00035 -0.00045 1.86055 A3 1.91284 -0.00005 0.00032 -0.00078 -0.00046 1.91239 A4 2.11287 0.00000 -0.00017 0.00059 0.00041 2.11329 A5 2.25548 0.00004 -0.00016 0.00027 0.00011 2.25559 A6 1.78824 0.00010 -0.00049 0.00119 0.00070 1.78894 A7 1.78562 0.00005 -0.00045 0.00108 0.00063 1.78625 A8 1.95776 -0.00007 -0.00013 0.00027 0.00013 1.95789 A9 2.00908 -0.00009 0.00055 -0.00133 -0.00078 2.00830 A10 2.12277 0.00003 -0.00030 0.00068 0.00038 2.12315 A11 2.15131 0.00006 -0.00024 0.00065 0.00040 2.15171 A12 1.92898 -0.00001 0.00007 -0.00016 -0.00009 1.92889 A13 2.14459 -0.00002 0.00005 -0.00009 -0.00004 2.14455 A14 2.20959 0.00003 -0.00012 0.00026 0.00014 2.20973 A15 1.95445 0.00000 0.00016 -0.00017 0.00000 1.95445 A16 1.90022 0.00004 -0.00017 0.00061 0.00044 1.90066 A17 1.86009 0.00001 -0.00005 0.00009 0.00004 1.86013 A18 1.93141 0.00000 0.00047 -0.00105 -0.00058 1.93083 A19 1.91801 -0.00003 -0.00032 0.00049 0.00017 1.91818 A20 1.89755 -0.00003 -0.00012 0.00007 -0.00005 1.89749 A21 1.91328 0.00004 -0.00035 0.00090 0.00055 1.91383 A22 1.92978 -0.00009 0.00004 -0.00033 -0.00030 1.92949 A23 1.86965 0.00001 0.00006 -0.00028 -0.00022 1.86942 A24 1.91458 0.00004 -0.00009 0.00043 0.00034 1.91493 A25 1.90839 -0.00004 0.00028 -0.00062 -0.00034 1.90805 A26 1.92759 0.00004 0.00006 -0.00010 -0.00004 1.92755 A27 1.94477 -0.00009 0.00024 -0.00084 -0.00061 1.94417 A28 1.92729 -0.00013 -0.00027 0.00040 0.00013 1.92742 A29 1.88412 0.00011 0.00014 0.00004 0.00018 1.88431 A30 1.91389 0.00017 0.00005 0.00013 0.00019 1.91408 A31 1.90253 -0.00005 -0.00007 0.00004 -0.00003 1.90250 A32 1.89003 -0.00002 -0.00010 0.00025 0.00015 1.89018 A33 1.92280 -0.00001 0.00033 -0.00087 -0.00053 1.92227 A34 1.92540 -0.00002 -0.00023 0.00051 0.00028 1.92569 A35 1.92893 0.00001 -0.00002 0.00009 0.00008 1.92900 A36 1.89856 0.00001 -0.00009 0.00023 0.00014 1.89870 A37 1.89665 0.00001 0.00014 -0.00031 -0.00017 1.89648 A38 1.89076 0.00000 -0.00014 0.00035 0.00021 1.89096 A39 1.98485 -0.00001 0.00013 -0.00035 -0.00022 1.98463 A40 2.14562 0.00013 -0.00001 0.00050 0.00049 2.14611 A41 2.15258 -0.00011 -0.00011 -0.00013 -0.00024 2.15234 A42 1.92615 -0.00006 0.00010 -0.00036 -0.00027 1.92588 A43 2.10978 0.00001 -0.00016 0.00036 0.00021 2.10999 A44 2.24702 0.00004 0.00008 0.00000 0.00008 2.24709 A45 1.99275 0.00009 -0.00004 0.00019 0.00015 1.99289 A46 2.08195 -0.00006 0.00003 -0.00018 -0.00015 2.08180 A47 2.20845 -0.00002 0.00001 -0.00001 0.00000 2.20844 A48 2.11334 -0.00001 -0.00004 0.00009 0.00005 2.11339 A49 2.09061 -0.00006 -0.00001 -0.00009 -0.00010 2.09051 A50 2.07924 0.00007 0.00005 0.00000 0.00004 2.07928 A51 2.10641 -0.00006 -0.00004 -0.00001 -0.00006 2.10636 A52 2.10002 0.00006 0.00011 -0.00013 -0.00001 2.10000 A53 2.07660 0.00000 -0.00007 0.00014 0.00007 2.07667 A54 2.08808 -0.00004 -0.00011 0.00021 0.00010 2.08818 A55 2.09936 -0.00004 -0.00014 0.00021 0.00007 2.09943 A56 2.09570 0.00008 0.00025 -0.00041 -0.00017 2.09553 A57 2.09193 0.00008 -0.00003 0.00028 0.00025 2.09218 A58 2.09310 -0.00019 -0.00021 0.00011 -0.00010 2.09300 A59 2.09815 0.00012 0.00024 -0.00039 -0.00015 2.09800 A60 2.08811 -0.00009 -0.00020 0.00033 0.00012 2.08823 A61 2.09543 0.00008 0.00025 -0.00043 -0.00018 2.09525 A62 2.09964 0.00001 -0.00005 0.00011 0.00006 2.09970 A63 2.10633 0.00001 0.00006 -0.00013 -0.00007 2.10626 A64 2.08511 0.00004 0.00011 -0.00013 -0.00002 2.08508 A65 2.09173 -0.00004 -0.00017 0.00026 0.00009 2.09182 A66 2.09919 0.00000 -0.00002 0.00000 -0.00003 2.09916 A67 2.13971 0.00004 0.00008 -0.00010 -0.00003 2.13968 A68 2.04386 -0.00003 -0.00005 0.00009 0.00004 2.04390 A69 2.09294 0.00002 -0.00003 0.00007 0.00004 2.09299 A70 2.08895 -0.00001 0.00016 -0.00043 -0.00026 2.08869 A71 2.10128 0.00000 -0.00014 0.00035 0.00022 2.10150 A72 2.06883 0.00000 -0.00017 0.00037 0.00020 2.06903 A73 2.07591 0.00003 0.00005 -0.00007 -0.00003 2.07589 A74 2.13844 -0.00003 0.00012 -0.00030 -0.00018 2.13827 A75 2.06185 0.00002 -0.00009 0.00022 0.00013 2.06198 A76 2.10271 -0.00001 0.00022 -0.00049 -0.00028 2.10243 A77 2.11863 -0.00001 -0.00013 0.00027 0.00015 2.11878 A78 2.08176 -0.00001 0.00001 -0.00004 -0.00003 2.08173 A79 2.11825 0.00000 -0.00013 0.00029 0.00016 2.11842 A80 2.08317 0.00001 0.00012 -0.00025 -0.00013 2.08304 A81 2.08388 -0.00002 -0.00004 0.00008 0.00004 2.08392 A82 2.05175 -0.00002 0.00000 -0.00004 -0.00004 2.05171 A83 2.14752 0.00004 0.00003 -0.00004 -0.00001 2.14751 A84 3.14829 -0.00059 -0.00328 -0.01323 -0.01651 3.13178 A85 3.14414 -0.00015 -0.00121 -0.00239 -0.00359 3.14054 D1 0.00263 -0.00012 -0.00164 0.00003 -0.00161 0.00101 D2 3.12714 -0.00005 -0.00117 0.00149 0.00032 3.12747 D3 0.00566 0.00012 0.00155 0.00025 0.00181 0.00746 D4 -3.11440 0.00004 0.00045 0.00055 0.00100 -3.11340 D5 1.26135 0.00006 0.00257 -0.00328 -0.00070 1.26064 D6 -0.85161 0.00004 0.00289 -0.00419 -0.00130 -0.85291 D7 -2.95291 0.00003 0.00275 -0.00370 -0.00094 -2.95385 D8 0.00506 0.00002 0.00029 -0.00040 -0.00011 0.00495 D9 3.08483 0.00003 0.00010 0.00091 0.00101 3.08584 D10 -0.00613 -0.00001 -0.00022 0.00030 0.00009 -0.00605 D11 -3.14023 0.00001 0.00058 -0.00133 -0.00075 -3.14098 D12 -3.07935 -0.00002 -0.00001 -0.00116 -0.00117 -3.08052 D13 0.06974 -0.00001 0.00079 -0.00279 -0.00200 0.06774 D14 -1.58490 0.00004 0.00120 -0.00110 0.00011 -1.58479 D15 2.55689 0.00000 0.00062 -0.00009 0.00053 2.55742 D16 0.51297 0.00001 0.00088 -0.00054 0.00034 0.51331 D17 1.48148 0.00005 0.00099 0.00047 0.00146 1.48294 D18 -0.65991 0.00001 0.00041 0.00147 0.00188 -0.65803 D19 -2.70383 0.00002 0.00067 0.00103 0.00169 -2.70214 D20 -0.00253 -0.00001 -0.00028 0.00039 0.00010 -0.00243 D21 3.13187 0.00000 0.00005 -0.00016 -0.00011 3.13176 D22 -0.00097 0.00001 0.00016 -0.00022 -0.00006 -0.00103 D23 -3.13524 0.00000 -0.00018 0.00034 0.00016 -3.13508 D24 0.00421 0.00000 0.00004 -0.00005 -0.00002 0.00419 D25 3.13796 -0.00002 -0.00080 0.00165 0.00086 3.13882 D26 -0.01016 0.00008 0.00125 -0.00031 0.00095 -0.00921 D27 -3.13460 0.00001 0.00077 -0.00178 -0.00100 -3.13560 D28 0.01485 0.00002 -0.00001 0.00052 0.00051 0.01536 D29 -3.13599 -0.00001 -0.00037 0.00021 -0.00016 -3.13614 D30 0.95316 0.00000 -0.00081 -0.00080 -0.00162 0.95154 D31 3.07527 -0.00007 -0.00105 -0.00037 -0.00141 3.07386 D32 -1.09162 -0.00001 -0.00085 -0.00062 -0.00146 -1.09308 D33 3.07674 0.00006 -0.00059 -0.00087 -0.00146 3.07528 D34 -1.08433 -0.00001 -0.00082 -0.00043 -0.00126 -1.08559 D35 1.03196 0.00005 -0.00062 -0.00069 -0.00131 1.03065 D36 -1.11060 0.00001 -0.00065 -0.00113 -0.00178 -1.11238 D37 1.01152 -0.00006 -0.00088 -0.00069 -0.00158 1.00994 D38 3.12781 -0.00001 -0.00068 -0.00095 -0.00163 3.12619 D39 -1.04292 -0.00004 -0.00110 0.00210 0.00100 -1.04192 D40 1.08858 0.00004 -0.00106 0.00198 0.00091 1.08950 D41 -3.13146 0.00001 -0.00125 0.00253 0.00128 -3.13018 D42 3.12808 -0.00005 -0.00063 0.00092 0.00028 3.12836 D43 -1.02361 0.00002 -0.00059 0.00079 0.00020 -1.02341 D44 1.03954 -0.00001 -0.00078 0.00134 0.00057 1.04010 D45 1.02339 -0.00005 -0.00097 0.00148 0.00051 1.02390 D46 -3.12830 0.00002 -0.00093 0.00135 0.00043 -3.12787 D47 -1.06516 -0.00001 -0.00111 0.00191 0.00079 -1.06436 D48 -0.02951 -0.00002 -0.00016 0.00236 0.00220 -0.02731 D49 -3.13885 -0.00002 -0.00039 0.00289 0.00251 -3.13634 D50 2.04260 0.00001 -0.00039 0.00293 0.00253 2.04513 D51 -1.06674 0.00001 -0.00062 0.00346 0.00285 -1.06390 D52 -2.13220 0.00006 -0.00028 0.00299 0.00272 -2.12948 D53 1.04165 0.00006 -0.00050 0.00353 0.00303 1.04467 D54 1.00633 -0.00004 0.00057 -0.00124 -0.00067 1.00566 D55 3.10269 -0.00005 0.00052 -0.00118 -0.00065 3.10204 D56 -1.08991 -0.00005 0.00019 -0.00036 -0.00016 -1.09007 D57 -1.13289 0.00005 0.00071 -0.00127 -0.00056 -1.13344 D58 0.96348 0.00005 0.00067 -0.00121 -0.00054 0.96294 D59 3.05406 0.00005 0.00034 -0.00039 -0.00005 3.05401 D60 3.08393 0.00001 0.00085 -0.00168 -0.00083 3.08310 D61 -1.10289 0.00001 0.00080 -0.00162 -0.00082 -1.10370 D62 0.98769 0.00000 0.00047 -0.00080 -0.00033 0.98737 D63 2.37652 0.00001 0.00185 -0.00646 -0.00461 2.37191 D64 -0.78378 0.00008 0.00237 -0.00486 -0.00249 -0.78627 D65 -1.75710 -0.00007 0.00200 -0.00716 -0.00516 -1.76226 D66 1.36578 0.00000 0.00253 -0.00557 -0.00304 1.36275 D67 0.31700 -0.00004 0.00189 -0.00688 -0.00500 0.31200 D68 -2.84330 0.00003 0.00241 -0.00529 -0.00288 -2.84618 D69 -0.01259 -0.00011 -0.00122 -0.00048 -0.00170 -0.01429 D70 3.13904 -0.00008 -0.00083 -0.00015 -0.00098 3.13806 D71 3.10530 -0.00002 0.00000 -0.00081 -0.00081 3.10449 D72 -0.02625 0.00001 0.00038 -0.00047 -0.00009 -0.02634 D73 2.82846 0.00003 0.00027 0.00082 0.00109 2.82955 D74 -0.31100 0.00003 0.00031 0.00077 0.00108 -0.30992 D75 -0.32363 -0.00001 -0.00013 0.00047 0.00034 -0.32329 D76 2.82009 0.00000 -0.00009 0.00042 0.00033 2.82042 D77 3.13254 0.00000 0.00017 -0.00035 -0.00018 3.13236 D78 -0.02787 0.00001 0.00038 -0.00073 -0.00035 -0.02822 D79 -0.01117 0.00000 0.00013 -0.00030 -0.00017 -0.01134 D80 3.11161 0.00001 0.00034 -0.00068 -0.00034 3.11127 D81 -3.13612 0.00000 -0.00016 0.00030 0.00014 -3.13598 D82 -0.00108 0.00000 -0.00024 0.00052 0.00028 -0.00080 D83 0.00756 0.00000 -0.00012 0.00025 0.00013 0.00769 D84 -3.14059 0.00000 -0.00020 0.00047 0.00027 -3.14031 D85 0.00723 0.00000 -0.00002 0.00004 0.00001 0.00724 D86 3.13899 0.00001 0.00004 0.00002 0.00006 3.13905 D87 -3.11579 -0.00001 -0.00024 0.00041 0.00018 -3.11561 D88 0.01596 0.00000 -0.00017 0.00040 0.00023 0.01619 D89 3.13778 0.00001 -0.00012 0.00050 0.00038 3.13816 D90 0.00039 0.00000 -0.00009 0.00028 0.00019 0.00058 D91 0.00600 0.00000 -0.00018 0.00051 0.00033 0.00633 D92 -3.13138 0.00000 -0.00016 0.00030 0.00014 -3.13124 D93 -3.14133 -0.00001 0.00012 -0.00055 -0.00042 3.14143 D94 0.00335 -0.00001 0.00018 -0.00058 -0.00039 0.00295 D95 -0.00394 0.00000 0.00010 -0.00034 -0.00023 -0.00418 D96 3.14073 0.00000 0.00016 -0.00036 -0.00021 3.14053 D97 -0.00009 0.00000 0.00001 0.00007 0.00007 -0.00002 D98 -3.13511 0.00000 0.00009 -0.00016 -0.00007 -3.13518 D99 3.13841 0.00000 -0.00005 0.00009 0.00004 3.13846 D100 0.00339 0.00000 0.00003 -0.00013 -0.00010 0.00329 D101 -3.10961 0.00000 -0.00001 0.00006 0.00005 -3.10956 D102 0.02712 0.00001 0.00029 -0.00053 -0.00024 0.02689 D103 0.00146 0.00001 0.00021 -0.00045 -0.00025 0.00121 D104 3.13819 0.00001 0.00051 -0.00104 -0.00053 3.13766 D105 -0.02317 0.00004 0.00018 0.00060 0.00078 -0.02239 D106 3.10888 -0.00001 0.00010 -0.00042 -0.00032 3.10856 D107 -3.13348 0.00004 -0.00004 0.00113 0.00109 -3.13239 D108 -0.00142 -0.00001 -0.00012 0.00011 -0.00002 -0.00144 D109 3.13928 0.00000 -0.00012 0.00022 0.00010 3.13938 D110 -0.00048 0.00000 -0.00019 0.00056 0.00037 -0.00011 D111 0.00258 -0.00001 -0.00042 0.00082 0.00039 0.00297 D112 -3.13718 0.00000 -0.00050 0.00116 0.00066 -3.13652 D113 -3.14038 0.00000 0.00000 0.00005 0.00005 -3.14032 D114 0.00064 0.00000 0.00003 -0.00002 0.00000 0.00064 D115 -0.00063 -0.00001 0.00008 -0.00029 -0.00022 -0.00084 D116 3.14039 -0.00001 0.00010 -0.00037 -0.00027 3.14012 D117 0.00068 0.00000 0.00001 -0.00006 -0.00005 0.00063 D118 3.14130 -0.00001 -0.00007 -0.00008 -0.00015 3.14115 D119 -3.14033 0.00000 -0.00001 0.00001 0.00000 -3.14033 D120 0.00029 -0.00001 -0.00009 0.00000 -0.00009 0.00019 D121 3.13257 -0.00004 -0.00007 -0.00085 -0.00092 3.13165 D122 0.00035 0.00001 0.00001 0.00015 0.00016 0.00052 D123 -0.00806 -0.00003 0.00001 -0.00083 -0.00083 -0.00889 D124 -3.14028 0.00002 0.00009 0.00017 0.00026 -3.14002 Item Value Threshold Converged? Maximum Force 0.000590 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.022299 0.000006 NO RMS Displacement 0.003080 0.000004 NO Predicted change in Energy=-6.275750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993181 7.923269 6.675542 2 9 0 -2.005813 10.816681 2.838001 3 9 0 2.408130 9.467997 -0.003008 4 8 0 1.073337 8.394186 4.469640 5 7 0 1.117349 11.169405 5.084408 6 7 0 2.150925 10.907768 5.916512 7 7 0 2.701504 12.548078 4.461484 8 7 0 -0.510711 7.358081 6.486332 9 7 0 3.784212 4.285934 11.988627 10 6 0 3.072004 11.758861 5.504372 11 6 0 1.465990 12.142928 4.225583 12 6 0 -0.104774 10.396320 5.144835 13 6 0 -0.064364 9.169448 4.192911 14 6 0 -1.364481 8.319685 4.372148 15 6 0 -1.373181 7.104474 3.433498 16 6 0 -1.498664 7.858453 5.800028 17 6 0 -2.209479 7.231937 8.039267 18 6 0 -0.890642 7.005519 7.764893 19 6 0 2.998390 4.744531 11.269418 20 6 0 0.110089 6.428192 8.681232 21 6 0 -0.107642 6.398950 10.063991 22 6 0 0.833580 5.844589 10.916452 23 6 0 2.017982 5.316249 10.390317 24 6 0 2.251277 5.347989 9.011212 25 6 0 1.300703 5.901177 8.167567 26 6 0 0.061715 9.653071 2.750856 27 6 0 1.186093 9.324948 1.995514 28 6 0 1.310732 9.799470 0.699981 29 6 0 0.351100 10.601768 0.105552 30 6 0 -0.776167 10.935571 0.847977 31 6 0 -0.899338 10.460442 2.142312 32 1 0 4.042498 11.816876 5.976638 33 1 0 0.798178 12.520728 3.464781 34 1 0 0.907114 7.949785 5.320433 35 1 0 -2.219059 8.957604 4.136072 36 1 0 -2.758177 7.016832 8.944014 37 1 0 -1.010541 6.827182 10.485232 38 1 0 0.659464 5.827475 11.986120 39 1 0 3.169950 4.938942 8.606556 40 1 0 1.475315 5.922106 7.098336 41 1 0 1.959069 8.704105 2.427860 42 1 0 0.483242 10.955475 -0.909642 43 1 0 -1.559050 11.560248 0.434871 44 1 0 -0.945908 11.045505 4.899375 45 1 0 -0.210564 10.061801 6.177246 46 1 0 -0.492855 6.483923 3.613693 47 1 0 -2.268755 6.501784 3.601071 48 1 0 -1.365961 7.426666 2.389849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906470 0.000000 3 F 8.727163 5.419702 0.000000 4 O 4.650197 4.244041 4.789501 0.000000 5 N 5.474081 3.863275 5.517491 2.842836 0.000000 6 N 5.995430 5.173393 6.097525 3.093983 1.352454 7 N 7.662920 5.271836 5.431819 4.461593 2.190506 8 N 2.553017 5.244766 7.421786 2.765822 4.375176 9 N 9.348376 12.645513 13.135703 8.986754 10.107551 10 C 7.271166 5.812182 6.001668 4.048009 2.084348 11 C 6.609994 3.967081 5.091549 3.777143 1.344201 12 C 4.099017 3.018631 5.803168 2.419168 1.447376 13 C 4.036630 2.884160 4.879354 1.404269 2.488181 14 C 2.848760 2.999984 5.890094 2.440903 3.845478 15 C 3.715599 3.812521 5.629753 2.953370 5.044988 16 C 1.733293 4.216862 7.178363 2.944848 4.279958 17 C 1.718102 6.320208 9.539416 4.986977 5.941602 18 C 2.539610 6.327940 8.791245 4.079743 5.343686 19 C 8.191885 11.532642 12.236303 7.953791 9.114367 20 C 3.986016 7.607839 9.483534 4.746629 6.035795 21 C 4.704410 8.679535 10.820935 6.055778 7.003863 22 C 6.078678 9.901779 11.612187 6.936809 7.902338 23 C 6.760759 10.172667 11.198680 6.739472 7.951306 24 C 6.292199 9.281053 9.912378 5.593992 7.112980 25 C 4.975182 7.968657 8.983701 4.465586 6.106859 26 C 5.265716 2.374080 3.622662 2.358471 2.976423 27 C 6.429129 3.622612 2.346897 2.645814 3.598335 28 C 7.599416 4.074963 1.344749 4.030075 4.597534 29 C 7.843681 3.614900 2.351296 4.943714 5.069354 30 C 6.924567 2.342298 3.608005 4.795388 4.646227 31 C 5.601036 1.354687 4.065303 3.684741 3.636699 32 H 8.071519 6.887198 6.629069 4.775120 3.125987 33 H 6.769048 3.340508 4.892511 4.256031 2.133338 34 H 4.129082 4.781915 5.735594 0.974152 3.235099 35 H 2.849214 2.277418 6.229234 3.356870 4.113760 36 H 2.454144 7.231065 10.618292 6.049597 6.867323 37 H 4.432381 8.682558 11.343032 6.556325 7.249257 38 H 6.777640 10.755647 12.651103 7.953412 8.739537 39 H 7.114718 9.726899 9.757935 5.783474 7.445628 40 H 4.914353 7.363801 7.992032 3.630814 5.631891 41 H 6.570942 4.511261 2.587336 2.247095 3.720678 42 H 8.877770 4.501054 2.596107 5.987076 6.031292 43 H 7.364123 2.554902 4.506414 5.764786 5.379038 44 H 4.134543 2.329167 6.145849 3.360284 2.075239 45 H 3.544654 3.865659 6.738375 2.710213 2.045589 46 H 4.206930 4.654410 5.513705 2.614328 5.168124 47 H 3.463782 4.389733 6.607651 3.937661 5.954215 48 H 4.611032 3.478858 4.912897 3.348402 5.237897 6 7 8 9 10 6 N 0.000000 7 N 2.260721 0.000000 8 N 4.473174 6.430739 0.000000 9 N 9.131643 11.229121 7.626251 0.000000 10 C 1.320077 1.359320 5.759076 9.919548 0.000000 11 C 2.203179 1.321473 5.649168 11.285893 2.088562 12 C 2.438287 3.601697 3.345938 9.964864 3.475299 13 C 3.301525 4.374620 2.956359 9.971632 4.273382 14 C 4.630477 5.866815 2.474546 10.039469 5.726453 15 C 5.748889 6.876963 3.182446 10.379456 6.761028 16 C 4.757246 6.436279 1.302857 8.886530 6.015945 17 C 6.085306 8.073390 2.305067 7.758912 7.403566 18 C 5.281590 7.384848 1.379625 6.862240 6.588382 19 C 8.207149 10.360089 6.482464 1.159780 9.079757 20 C 5.645821 7.872402 2.463264 5.387700 6.876148 21 C 6.529330 8.780157 3.725861 4.828622 7.721976 22 C 7.236752 9.491708 4.870702 3.505024 8.323446 23 C 7.162241 9.376439 5.079810 2.595325 8.154181 24 C 6.363835 8.529010 4.247831 3.513239 7.353285 25 C 5.554826 7.738126 2.868857 4.835011 6.674022 26 C 3.995052 4.275020 4.421361 11.313689 4.591082 27 C 4.337101 4.331979 5.187982 11.489308 4.668263 28 C 5.398745 4.861892 6.539105 12.804324 5.479368 29 C 6.090999 5.318521 7.209617 13.888250 6.155440 30 C 5.853092 5.267998 6.682810 13.752411 6.096576 31 C 4.873273 4.764750 5.352214 12.530368 5.362919 32 H 2.099557 2.151422 6.393149 9.639804 1.080861 33 H 3.231493 2.148677 6.123389 12.222282 3.148120 34 H 3.263747 5.010182 1.928642 8.134267 4.385161 35 H 5.105866 6.099945 3.316723 10.932812 6.141224 36 H 6.957330 8.971949 3.347798 7.715590 8.264924 37 H 6.893421 9.099091 4.064835 5.630967 8.111571 38 H 8.054438 10.293521 5.827498 3.484309 9.111242 39 H 6.625831 8.677558 4.888236 3.498878 7.492958 40 H 5.168170 7.236023 2.526038 5.650045 6.257622 41 H 4.130815 4.411685 4.937893 10.689230 4.476057 42 H 7.027078 6.025451 8.284300 14.891089 6.963239 43 H 6.651167 5.944891 7.441599 14.661356 6.869203 44 H 3.262501 3.969016 4.037936 10.877653 4.125350 45 H 2.521958 4.195897 2.737832 9.115428 3.756065 46 H 5.644729 6.906277 3.002753 9.657328 6.641375 47 H 6.656391 7.874100 3.485497 10.578256 7.731954 48 H 6.076505 6.860379 4.185371 11.336887 6.940007 11 12 13 14 15 11 C 0.000000 12 C 2.522492 0.000000 13 C 3.344344 1.553386 0.000000 14 C 4.759227 2.548788 1.563498 0.000000 15 C 5.837320 3.920941 2.560044 1.535538 0.000000 16 C 5.442865 2.968666 2.521656 1.506513 2.486905 17 C 7.222956 4.777116 4.811436 3.917266 4.682814 18 C 6.668838 4.356584 4.257274 3.669097 4.359314 19 C 10.329576 8.892854 8.890293 8.910033 9.278017 20 C 7.372210 5.319615 5.262123 4.931562 5.495103 21 C 8.340061 6.338539 6.492081 6.137258 6.786957 22 C 9.210687 7.410150 7.554270 7.333859 7.902639 23 C 9.214782 7.604492 7.588884 7.528615 7.943241 24 C 8.348061 6.781261 6.571284 6.589810 6.879886 25 C 7.384174 5.596301 5.323804 5.230448 5.568571 26 C 3.216550 2.512225 1.526208 2.537823 3.003377 27 C 3.604520 3.568249 2.533057 3.628274 3.680786 28 C 4.236245 4.702831 3.806360 4.778215 4.683856 29 C 4.537930 5.064031 4.350937 5.133709 5.126347 30 C 4.230036 4.382300 3.848953 4.428178 4.660327 31 C 3.572891 3.106540 2.562968 3.125919 3.626873 32 H 3.132236 4.462034 5.201623 6.636276 7.616027 33 H 1.080520 2.854998 3.536273 4.811359 5.835373 34 H 4.369610 2.653354 1.924228 2.489220 3.078119 35 H 4.871744 2.749129 2.165830 1.092234 2.154811 36 H 8.147640 5.735438 5.870550 4.953965 5.682577 37 H 8.577504 6.486833 6.780469 6.302589 7.066495 38 H 10.037996 8.262057 8.510395 8.263173 8.883114 39 H 8.601966 7.245019 6.916519 7.065458 7.217347 40 H 6.852111 5.131417 4.621400 4.609222 4.789881 41 H 3.911578 3.808542 2.725111 3.869627 3.830667 42 H 5.361565 6.108610 5.433766 6.185368 6.094209 43 H 4.884657 5.064919 4.698177 5.103063 5.374033 44 H 2.734151 1.090503 2.189932 2.807715 4.226474 45 H 3.309216 1.090397 2.180655 2.761317 4.198287 46 H 6.019620 4.219225 2.780493 2.169103 1.092029 47 H 6.794177 4.715234 3.510846 2.171874 1.092415 48 H 5.799396 4.242568 2.825327 2.174165 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431454 0.000000 18 C 2.226629 1.365971 0.000000 19 C 7.735258 6.613846 5.702485 0.000000 20 C 3.596535 2.537424 1.474600 4.227967 0.000000 21 C 4.716616 3.034978 2.503371 3.719891 1.400102 22 C 5.972671 4.411705 3.775318 2.453796 2.420794 23 C 6.316672 5.202762 4.266917 1.435576 2.792391 24 C 5.538609 4.938855 3.764622 2.453942 2.420829 25 C 4.156034 3.756163 2.486707 3.720410 1.399700 26 C 3.866897 6.243997 5.749529 10.260785 6.750670 27 C 4.881891 7.241378 6.555785 10.500950 7.365311 28 C 6.137649 8.535176 7.909816 11.836959 8.746852 29 C 6.585930 8.992005 8.552218 12.882052 9.540393 30 C 5.874817 8.214982 7.956264 12.695774 9.080848 31 C 4.528624 6.849365 6.599242 11.452859 7.748255 32 H 6.812106 8.022675 7.119192 8.895040 7.198374 33 H 5.697866 7.612045 7.194484 11.234880 8.050082 34 H 2.454816 4.197680 3.177885 7.073719 3.774316 35 H 2.120343 4.267663 4.329396 9.790627 5.699239 36 H 3.489892 1.079772 2.208651 6.611272 2.939812 37 H 4.822127 2.753910 2.728813 4.585183 2.160884 38 H 6.859308 5.077499 4.648588 2.675257 3.403668 39 H 6.180299 5.875194 4.633309 2.675456 3.403850 40 H 3.778834 4.022277 2.686231 4.593948 2.150703 41 H 4.903321 7.143665 6.284104 9.743283 6.906748 42 H 7.651090 10.059744 9.630019 13.900766 10.612276 43 H 6.518577 8.774062 8.655723 13.587187 9.855277 44 H 3.357680 5.098905 4.953356 9.789648 6.061118 45 H 2.579968 3.933308 3.510554 8.031249 4.424463 46 H 2.771470 4.805417 4.202709 8.592113 5.103587 47 H 2.696109 4.498246 4.414788 9.467539 5.610022 48 H 3.439967 5.715362 5.412429 10.251251 6.538896 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407698 1.399560 0.000000 24 C 2.788792 2.426193 1.399058 0.000000 25 C 2.414050 2.788867 2.407748 1.386127 0.000000 26 C 8.006243 9.043079 8.999799 7.906958 6.704667 27 C 8.679605 9.582291 9.339938 8.134547 7.059007 28 C 10.062803 10.965630 10.700565 9.475066 8.423872 29 C 10.818717 11.821129 11.682962 10.513023 9.380479 30 C 10.293822 11.396648 11.421047 10.345284 9.123317 31 C 8.937310 10.064524 10.149043 9.123889 7.869611 32 H 7.955127 8.388512 8.114024 7.366384 6.878453 33 H 9.046892 10.004973 10.067547 9.182733 8.135550 34 H 5.092756 5.979355 5.820074 4.711472 3.529572 35 H 6.793012 8.061205 8.386153 7.535265 6.163069 36 H 2.943036 4.262087 5.272141 5.280548 4.280428 37 H 1.084460 2.133593 3.385835 3.873009 3.401603 38 H 2.147001 1.083881 2.157200 3.407910 3.872721 39 H 3.872771 3.407997 2.156663 1.083987 2.147718 40 H 3.395326 3.872446 3.390972 2.142621 1.083596 41 H 8.239874 9.027721 8.653425 7.395230 6.421377 42 H 11.896709 12.887994 12.721847 11.532268 10.421607 43 H 11.021140 12.176082 12.283875 11.254527 9.999892 44 H 6.997601 8.149928 8.471096 7.719513 6.495571 45 H 5.341709 6.429245 6.725820 6.025948 4.853462 46 H 6.462349 7.449729 7.320547 6.160668 4.928916 47 H 6.815447 7.973154 8.116371 7.143638 5.827061 48 H 7.844235 8.946726 8.939375 7.826095 6.543717 26 27 28 29 30 26 C 0.000000 27 C 1.393711 0.000000 28 C 2.405736 1.385320 0.000000 29 C 2.825138 2.428876 1.384890 0.000000 30 C 2.442908 2.785931 2.380710 1.390450 0.000000 31 C 1.394918 2.379058 2.720590 2.394151 1.384276 32 H 5.561866 5.497100 6.274997 7.040778 7.092207 33 H 3.045574 3.538676 3.913064 3.894445 3.440777 34 H 3.196656 3.608877 4.993278 5.876832 5.634822 35 H 2.757613 4.038810 4.997488 5.055105 4.099495 36 H 7.297723 8.316629 9.605372 10.031838 9.210358 37 H 8.303972 9.118078 10.486846 11.128312 10.479049 38 H 10.014119 10.598201 11.982396 12.807687 12.337419 39 H 8.134701 8.177935 9.465482 10.596253 10.570097 40 H 5.900758 6.140178 7.483314 8.488941 8.322920 41 H 2.145883 1.081601 2.146097 3.402911 3.867427 42 H 3.908093 3.404783 2.147551 1.083139 2.162345 43 H 3.409984 3.868847 3.377317 2.162362 1.083412 44 H 2.751420 3.992262 4.927468 4.985967 4.056442 45 H 3.461408 4.469954 5.690658 6.121479 5.429962 46 H 3.330997 3.675432 4.768176 5.475031 5.248488 47 H 4.010557 4.741734 5.666020 5.991007 5.428242 48 H 2.669357 3.204989 3.956076 4.271719 3.877840 31 32 33 34 35 31 C 0.000000 32 H 6.400290 0.000000 33 H 2.979138 4.162985 0.000000 34 H 4.434763 5.021517 4.934454 0.000000 35 H 2.824052 7.125322 4.717012 3.491614 0.000000 36 H 7.847094 8.837133 8.541810 5.237852 5.212826 37 H 9.100399 8.411758 9.218170 5.622524 6.805222 38 H 10.990669 9.134096 10.836609 6.999779 8.927869 39 H 9.425101 7.415105 9.462908 4.998420 8.073183 40 H 7.127247 6.526634 7.563269 2.755952 5.624736 41 H 3.367008 5.159830 4.121829 3.169004 4.520951 42 H 3.386888 7.799434 4.656692 6.930201 6.062438 43 H 2.135450 7.883805 3.957195 6.556380 4.572555 44 H 2.818841 5.161367 2.697439 3.632418 2.561811 45 H 4.112666 4.605331 3.797545 2.538493 3.069152 46 H 4.259448 7.388730 6.175108 2.649835 3.061332 47 H 4.435567 8.586352 6.756651 3.890894 2.513910 48 H 3.079417 7.835204 5.638124 3.745510 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.337852 0.000000 38 H 4.727499 2.457843 0.000000 39 H 6.290802 4.956953 4.302730 0.000000 40 H 4.746304 4.297639 4.956309 2.472474 0.000000 41 H 8.219462 8.789918 10.065997 7.336141 5.457736 42 H 11.095686 12.211361 13.879053 11.574761 9.510349 43 H 9.720393 11.122613 13.085023 11.531763 9.241092 44 H 5.989460 7.000016 8.945781 8.244610 6.078401 45 H 4.839129 5.446234 7.240820 6.600993 4.563734 46 H 5.816184 6.899556 8.476809 6.382146 4.041296 47 H 5.389977 7.005758 8.907199 7.554923 5.156059 48 H 6.712921 8.125326 9.937211 8.087688 5.701438 41 42 43 44 45 41 H 0.000000 42 H 4.287849 0.000000 43 H 4.950426 2.518814 0.000000 44 H 4.475425 5.982914 4.535713 0.000000 45 H 4.539663 7.176629 6.085936 1.772388 0.000000 46 H 3.513878 6.434913 6.083647 4.760910 4.410522 47 H 4.909291 6.910527 6.009706 4.907231 4.852478 48 H 3.562179 5.172880 4.576650 4.423817 4.756390 46 47 48 46 H 0.000000 47 H 1.776034 0.000000 48 H 1.774506 1.771299 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320118 0.0729483 0.0655265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4157923498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3733356967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.005701 0.000174 0.001264 Rot= 1.000000 0.000023 -0.000049 0.000132 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2151 332. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3663 3661. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775030 A.U. after 8 cycles NFock= 8 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 0.000010231 0.000042797 0.000087766 2 9 0.000075136 -0.000070228 -0.000053982 3 9 0.000164522 -0.000055765 -0.000068758 4 8 0.000230073 -0.000013926 0.000112027 5 7 0.000429541 0.000245962 -0.000032394 6 7 -0.000025429 -0.000189936 0.000105655 7 7 0.000163692 0.000186956 -0.000142885 8 7 0.000261360 0.000054500 -0.000046720 9 7 0.000366456 -0.000224609 -0.000164639 10 6 -0.000263022 -0.000036457 -0.000010714 11 6 -0.000069251 -0.000074642 -0.000022187 12 6 -0.000220626 0.000014627 0.000077207 13 6 -0.000048523 0.000037749 -0.000048306 14 6 -0.000203756 -0.000046138 -0.000065047 15 6 0.000027696 -0.000002621 -0.000045725 16 6 -0.000116275 0.000040760 0.000030586 17 6 -0.000023052 -0.000018161 -0.000049789 18 6 -0.000059201 0.000052122 -0.000051301 19 6 -0.000688797 0.000410862 0.000424346 20 6 -0.000048880 0.000012024 -0.000034098 21 6 -0.000064424 0.000054025 0.000138036 22 6 -0.000045717 -0.000009421 0.000272339 23 6 0.000278047 -0.000152159 -0.000397259 24 6 0.000104260 -0.000041408 -0.000108504 25 6 0.000123291 -0.000033389 -0.000084551 26 6 -0.000037391 0.000065586 0.000054028 27 6 -0.000007452 0.000022989 -0.000025901 28 6 -0.000118117 0.000030674 0.000084269 29 6 -0.000065813 0.000021357 0.000036448 30 6 -0.000023576 0.000032923 -0.000042240 31 6 -0.000045034 -0.000048445 0.000001363 32 1 -0.000017705 -0.000021155 -0.000003044 33 1 0.000000385 0.000013515 0.000056143 34 1 -0.000072540 -0.000132214 0.000040630 35 1 0.000005336 -0.000080054 0.000037541 36 1 -0.000029457 0.000003189 -0.000004743 37 1 0.000041707 -0.000048406 0.000022719 38 1 -0.000055697 0.000019223 -0.000015223 39 1 -0.000015715 0.000001351 -0.000058160 40 1 0.000022324 -0.000021138 0.000015700 41 1 0.000010238 -0.000037303 -0.000031196 42 1 -0.000023056 0.000014730 -0.000014360 43 1 0.000030819 -0.000001158 -0.000013595 44 1 0.000083870 -0.000064253 0.000109269 45 1 -0.000040369 0.000012777 -0.000063518 46 1 -0.000010240 -0.000040344 0.000000536 47 1 0.000033732 0.000058534 -0.000003716 48 1 -0.000023601 0.000014098 -0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688797 RMS 0.000128532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000854175 RMS 0.000083751 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.14D-06 DEPred=-6.28D-06 R=-3.40D-01 Trust test=-3.40D-01 RLast= 2.24D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00461 0.00689 0.00872 Eigenvalues --- 0.01085 0.01107 0.01233 0.01552 0.01610 Eigenvalues --- 0.01695 0.01740 0.01797 0.01950 0.02098 Eigenvalues --- 0.02107 0.02157 0.02163 0.02186 0.02191 Eigenvalues --- 0.02199 0.02208 0.02212 0.02218 0.02221 Eigenvalues --- 0.02240 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02352 0.02414 0.02461 0.02523 Eigenvalues --- 0.02590 0.03023 0.04365 0.04482 0.05055 Eigenvalues --- 0.05411 0.05419 0.05561 0.05614 0.05883 Eigenvalues --- 0.06819 0.07704 0.08270 0.09462 0.12495 Eigenvalues --- 0.15295 0.15908 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16021 0.16067 0.16378 0.17921 Eigenvalues --- 0.18606 0.19319 0.20849 0.21833 0.22055 Eigenvalues --- 0.22301 0.22775 0.23199 0.23443 0.23642 Eigenvalues --- 0.23913 0.24156 0.24511 0.24868 0.24995 Eigenvalues --- 0.24998 0.25043 0.25161 0.25789 0.26075 Eigenvalues --- 0.26770 0.27950 0.28938 0.29399 0.30305 Eigenvalues --- 0.30775 0.32463 0.33047 0.34449 0.34511 Eigenvalues --- 0.34626 0.34645 0.34830 0.34983 0.35220 Eigenvalues --- 0.35377 0.35488 0.35507 0.35558 0.35567 Eigenvalues --- 0.35613 0.35806 0.35895 0.36041 0.36171 Eigenvalues --- 0.37294 0.39766 0.40257 0.41949 0.42597 Eigenvalues --- 0.42964 0.43438 0.43505 0.45853 0.46741 Eigenvalues --- 0.46809 0.46861 0.47013 0.47137 0.47531 Eigenvalues --- 0.47893 0.48211 0.48548 0.50287 0.52145 Eigenvalues --- 0.52212 0.53685 0.54029 0.55831 0.59642 Eigenvalues --- 0.63504 0.64545 1.28233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.46203625D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34939 0.44759 0.16622 0.02575 0.01106 Iteration 1 RMS(Cart)= 0.00310383 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00001 -0.00011 -0.00005 -0.00015 3.27530 R2 3.24674 -0.00007 -0.00022 0.00006 -0.00016 3.24658 R3 2.55999 -0.00011 -0.00034 0.00015 -0.00019 2.55980 R4 2.54121 0.00018 0.00066 -0.00028 0.00037 2.54158 R5 2.65368 0.00024 0.00087 -0.00046 0.00040 2.65409 R6 1.84088 0.00011 0.00033 -0.00007 0.00026 1.84114 R7 2.55577 -0.00011 -0.00007 0.00000 -0.00006 2.55570 R8 2.54017 0.00000 -0.00029 0.00014 -0.00015 2.54003 R9 2.73514 0.00025 0.00064 -0.00013 0.00051 2.73565 R10 2.49458 -0.00002 -0.00004 0.00005 0.00001 2.49459 R11 2.56874 0.00011 0.00015 -0.00006 0.00009 2.56883 R12 2.49722 0.00003 0.00029 -0.00008 0.00021 2.49743 R13 2.46204 0.00008 0.00009 0.00007 0.00015 2.46219 R14 2.60711 0.00002 0.00008 -0.00002 0.00005 2.60717 R15 2.19167 0.00024 0.00013 -0.00002 0.00011 2.19178 R16 2.04253 -0.00002 -0.00003 0.00003 0.00000 2.04253 R17 2.04189 -0.00003 -0.00006 0.00000 -0.00006 2.04183 R18 2.93548 0.00012 0.00004 0.00018 0.00022 2.93569 R19 2.06075 -0.00013 -0.00018 0.00001 -0.00017 2.06058 R20 2.06055 -0.00006 -0.00011 -0.00001 -0.00012 2.06043 R21 2.95458 0.00005 0.00003 0.00015 0.00018 2.95477 R22 2.88411 0.00006 -0.00019 0.00021 0.00002 2.88413 R23 2.90175 0.00001 0.00003 0.00000 0.00003 2.90178 R24 2.84690 -0.00007 -0.00008 0.00013 0.00005 2.84694 R25 2.06402 -0.00006 -0.00008 -0.00006 -0.00014 2.06388 R26 2.06364 0.00002 0.00003 0.00000 0.00004 2.06367 R27 2.06436 -0.00006 -0.00002 -0.00008 -0.00010 2.06427 R28 2.06410 0.00001 -0.00006 0.00008 0.00002 2.06412 R29 2.58131 0.00004 0.00001 0.00000 0.00001 2.58132 R30 2.04047 0.00001 0.00000 0.00002 0.00002 2.04049 R31 2.78659 0.00003 0.00008 -0.00004 0.00004 2.78663 R32 2.71284 -0.00014 -0.00012 -0.00007 -0.00019 2.71265 R33 2.64581 0.00018 0.00011 0.00011 0.00021 2.64602 R34 2.64505 0.00018 0.00009 0.00015 0.00023 2.64528 R35 2.61842 -0.00003 0.00013 -0.00015 -0.00003 2.61839 R36 2.04933 -0.00004 -0.00008 0.00001 -0.00008 2.04926 R37 2.64479 0.00014 0.00001 0.00018 0.00019 2.64498 R38 2.04824 -0.00001 -0.00006 0.00005 -0.00002 2.04822 R39 2.64384 0.00013 0.00009 0.00006 0.00015 2.64399 R40 2.61940 -0.00003 0.00010 -0.00014 -0.00004 2.61936 R41 2.04844 0.00001 -0.00006 0.00007 0.00001 2.04844 R42 2.04770 -0.00001 -0.00003 0.00001 -0.00002 2.04768 R43 2.63373 0.00004 0.00007 -0.00003 0.00004 2.63377 R44 2.63601 -0.00001 -0.00003 0.00003 0.00000 2.63601 R45 2.61788 0.00000 -0.00015 0.00013 -0.00002 2.61785 R46 2.04393 0.00002 0.00003 0.00000 0.00003 2.04396 R47 2.61706 0.00005 -0.00003 0.00005 0.00002 2.61709 R48 2.62757 -0.00006 -0.00003 -0.00001 -0.00004 2.62753 R49 2.04684 0.00002 0.00000 0.00001 0.00002 2.04685 R50 2.61590 0.00003 0.00010 -0.00006 0.00004 2.61594 R51 2.04735 -0.00002 -0.00004 0.00001 -0.00003 2.04732 A1 1.56337 -0.00003 -0.00013 0.00016 0.00003 1.56340 A2 1.86055 -0.00002 0.00009 -0.00055 -0.00046 1.86010 A3 1.91239 0.00014 0.00049 -0.00026 0.00023 1.91262 A4 2.11329 -0.00014 -0.00036 0.00034 -0.00002 2.11327 A5 2.25559 0.00000 -0.00018 0.00000 -0.00019 2.25540 A6 1.78894 -0.00017 -0.00072 0.00044 -0.00028 1.78866 A7 1.78625 -0.00018 -0.00068 0.00039 -0.00030 1.78595 A8 1.95789 -0.00013 -0.00017 -0.00001 -0.00018 1.95771 A9 2.00830 0.00020 0.00082 -0.00049 0.00032 2.00862 A10 2.12315 -0.00012 -0.00042 0.00019 -0.00022 2.12293 A11 2.15171 -0.00008 -0.00040 0.00030 -0.00010 2.15162 A12 1.92889 0.00001 0.00010 -0.00007 0.00003 1.92891 A13 2.14455 -0.00001 0.00004 -0.00005 -0.00001 2.14454 A14 2.20973 0.00000 -0.00015 0.00012 -0.00003 2.20970 A15 1.95445 -0.00003 0.00011 0.00000 0.00011 1.95456 A16 1.90066 0.00000 -0.00041 0.00038 -0.00002 1.90064 A17 1.86013 0.00003 -0.00004 0.00010 0.00006 1.86019 A18 1.93083 0.00008 0.00073 -0.00024 0.00049 1.93132 A19 1.91818 -0.00004 -0.00033 -0.00002 -0.00036 1.91782 A20 1.89749 -0.00004 -0.00009 -0.00022 -0.00031 1.89719 A21 1.91383 -0.00006 -0.00058 0.00027 -0.00031 1.91352 A22 1.92949 -0.00002 0.00027 -0.00031 -0.00003 1.92945 A23 1.86942 0.00005 0.00015 -0.00001 0.00013 1.86956 A24 1.91493 0.00002 -0.00025 0.00027 0.00002 1.91494 A25 1.90805 0.00006 0.00036 -0.00008 0.00028 1.90833 A26 1.92755 -0.00005 0.00006 -0.00015 -0.00009 1.92746 A27 1.94417 0.00002 0.00054 -0.00052 0.00002 1.94419 A28 1.92742 -0.00023 -0.00012 -0.00023 -0.00035 1.92707 A29 1.88431 0.00011 -0.00005 0.00038 0.00032 1.88463 A30 1.91408 0.00017 -0.00005 0.00036 0.00030 1.91439 A31 1.90250 -0.00008 -0.00011 -0.00009 -0.00020 1.90230 A32 1.89018 0.00001 -0.00023 0.00013 -0.00010 1.89008 A33 1.92227 0.00006 0.00060 -0.00032 0.00029 1.92255 A34 1.92569 -0.00005 -0.00037 0.00011 -0.00026 1.92543 A35 1.92900 -0.00002 -0.00006 0.00005 -0.00001 1.92899 A36 1.89870 -0.00001 -0.00016 0.00009 -0.00006 1.89864 A37 1.89648 0.00000 0.00022 -0.00007 0.00016 1.89664 A38 1.89096 0.00001 -0.00024 0.00013 -0.00011 1.89085 A39 1.98463 0.00009 0.00020 -0.00011 0.00009 1.98471 A40 2.14611 0.00007 -0.00035 0.00061 0.00027 2.14638 A41 2.15234 -0.00016 0.00013 -0.00048 -0.00034 2.15200 A42 1.92588 0.00002 0.00022 -0.00023 -0.00001 1.92587 A43 2.10999 -0.00004 -0.00024 0.00009 -0.00016 2.10983 A44 2.24709 0.00002 0.00003 0.00016 0.00019 2.24728 A45 1.99289 0.00005 -0.00011 0.00017 0.00006 1.99296 A46 2.08180 -0.00003 0.00012 -0.00016 -0.00004 2.08176 A47 2.20844 -0.00002 -0.00001 -0.00002 -0.00003 2.20841 A48 2.11339 -0.00002 -0.00008 0.00000 -0.00008 2.11331 A49 2.09051 -0.00003 0.00005 -0.00011 -0.00006 2.09046 A50 2.07928 0.00005 0.00002 0.00011 0.00014 2.07942 A51 2.10636 -0.00001 0.00000 -0.00006 -0.00007 2.10629 A52 2.10000 0.00005 0.00011 0.00010 0.00021 2.10022 A53 2.07667 -0.00004 -0.00011 -0.00004 -0.00014 2.07652 A54 2.08818 -0.00009 -0.00016 -0.00004 -0.00020 2.08798 A55 2.09943 -0.00002 -0.00016 -0.00002 -0.00019 2.09924 A56 2.09553 0.00011 0.00033 0.00006 0.00038 2.09592 A57 2.09218 -0.00024 -0.00021 -0.00007 -0.00028 2.09190 A58 2.09300 0.00009 -0.00010 0.00000 -0.00010 2.09289 A59 2.09800 0.00015 0.00031 0.00007 0.00038 2.09838 A60 2.08823 -0.00008 -0.00026 -0.00002 -0.00027 2.08796 A61 2.09525 0.00010 0.00034 0.00003 0.00037 2.09562 A62 2.09970 -0.00002 -0.00008 -0.00002 -0.00010 2.09960 A63 2.10626 -0.00001 0.00009 -0.00007 0.00002 2.10628 A64 2.08508 0.00004 0.00012 0.00008 0.00020 2.08528 A65 2.09182 -0.00003 -0.00021 -0.00001 -0.00022 2.09160 A66 2.09916 0.00005 0.00001 0.00007 0.00009 2.09925 A67 2.13968 0.00000 0.00007 -0.00004 0.00003 2.13971 A68 2.04390 -0.00005 -0.00007 -0.00002 -0.00009 2.04381 A69 2.09299 0.00001 -0.00005 0.00004 -0.00001 2.09298 A70 2.08869 0.00003 0.00029 -0.00016 0.00013 2.08882 A71 2.10150 -0.00004 -0.00025 0.00012 -0.00012 2.10137 A72 2.06903 -0.00004 -0.00026 0.00010 -0.00016 2.06887 A73 2.07589 0.00004 0.00006 0.00002 0.00008 2.07597 A74 2.13827 0.00000 0.00020 -0.00012 0.00008 2.13835 A75 2.06198 0.00000 -0.00015 0.00010 -0.00006 2.06192 A76 2.10243 0.00002 0.00035 -0.00015 0.00020 2.10263 A77 2.11878 -0.00003 -0.00020 0.00006 -0.00014 2.11864 A78 2.08173 -0.00002 0.00003 -0.00005 -0.00002 2.08171 A79 2.11842 -0.00002 -0.00021 0.00009 -0.00012 2.11829 A80 2.08304 0.00004 0.00019 -0.00004 0.00015 2.08319 A81 2.08392 -0.00005 -0.00007 -0.00005 -0.00012 2.08380 A82 2.05171 0.00000 0.00003 -0.00002 0.00002 2.05173 A83 2.14751 0.00006 0.00004 0.00006 0.00010 2.14761 A84 3.13178 0.00085 0.00885 0.00185 0.01070 3.14247 A85 3.14054 0.00009 0.00158 -0.00126 0.00032 3.14087 D1 0.00101 -0.00005 0.00012 -0.00198 -0.00186 -0.00085 D2 3.12747 -0.00001 -0.00108 0.00025 -0.00083 3.12663 D3 0.00746 0.00004 -0.00025 0.00207 0.00182 0.00928 D4 -3.11340 0.00001 -0.00044 0.00105 0.00061 -3.11279 D5 1.26064 0.00003 0.00245 0.00133 0.00379 1.26443 D6 -0.85291 0.00006 0.00298 0.00101 0.00399 -0.84892 D7 -2.95385 0.00010 0.00266 0.00138 0.00404 -2.94981 D8 0.00495 0.00002 0.00024 0.00001 0.00025 0.00519 D9 3.08584 0.00002 -0.00062 0.00129 0.00067 3.08651 D10 -0.00605 -0.00001 -0.00019 0.00006 -0.00013 -0.00618 D11 -3.14098 0.00002 0.00098 -0.00033 0.00065 -3.14033 D12 -3.08052 -0.00001 0.00076 -0.00137 -0.00061 -3.08113 D13 0.06774 0.00002 0.00194 -0.00176 0.00018 0.06791 D14 -1.58479 0.00006 0.00081 0.00114 0.00195 -1.58284 D15 2.55742 -0.00002 0.00010 0.00118 0.00128 2.55870 D16 0.51331 0.00001 0.00043 0.00119 0.00162 0.51493 D17 1.48294 0.00007 -0.00022 0.00270 0.00248 1.48542 D18 -0.65803 -0.00001 -0.00092 0.00273 0.00181 -0.65622 D19 -2.70214 0.00002 -0.00059 0.00274 0.00215 -2.69999 D20 -0.00243 -0.00002 -0.00022 -0.00007 -0.00029 -0.00272 D21 3.13176 0.00000 0.00010 -0.00004 0.00006 3.13182 D22 -0.00103 0.00001 0.00012 0.00010 0.00022 -0.00081 D23 -3.13508 -0.00001 -0.00021 0.00007 -0.00014 -3.13522 D24 0.00419 0.00000 0.00005 -0.00009 -0.00004 0.00415 D25 3.13882 -0.00003 -0.00118 0.00031 -0.00087 3.13795 D26 -0.00921 0.00004 0.00005 0.00131 0.00136 -0.00785 D27 -3.13560 0.00000 0.00126 -0.00094 0.00032 -3.13528 D28 0.01536 -0.00001 -0.00026 0.00035 0.00009 0.01545 D29 -3.13614 -0.00001 -0.00005 -0.00025 -0.00030 -3.13645 D30 0.95154 0.00003 0.00067 -0.00133 -0.00066 0.95088 D31 3.07386 -0.00002 0.00048 -0.00136 -0.00089 3.07297 D32 -1.09308 -0.00004 0.00062 -0.00143 -0.00081 -1.09389 D33 3.07528 0.00006 0.00074 -0.00101 -0.00027 3.07501 D34 -1.08559 0.00001 0.00054 -0.00104 -0.00050 -1.08608 D35 1.03065 -0.00001 0.00068 -0.00110 -0.00042 1.03023 D36 -1.11238 0.00003 0.00088 -0.00145 -0.00057 -1.11295 D37 1.00994 -0.00002 0.00068 -0.00148 -0.00080 1.00914 D38 3.12619 -0.00003 0.00082 -0.00154 -0.00072 3.12546 D39 -1.04192 -0.00006 -0.00193 0.00072 -0.00121 -1.04313 D40 1.08950 0.00001 -0.00171 0.00066 -0.00106 1.08844 D41 -3.13018 -0.00005 -0.00209 0.00091 -0.00118 -3.13136 D42 3.12836 0.00001 -0.00122 0.00040 -0.00082 3.12754 D43 -1.02341 0.00009 -0.00100 0.00034 -0.00066 -1.02407 D44 1.04010 0.00003 -0.00138 0.00059 -0.00079 1.03931 D45 1.02390 -0.00004 -0.00155 0.00042 -0.00113 1.02277 D46 -3.12787 0.00003 -0.00133 0.00036 -0.00097 -3.12884 D47 -1.06436 -0.00002 -0.00170 0.00061 -0.00110 -1.06546 D48 -0.02731 -0.00002 -0.00106 -0.00054 -0.00161 -0.02892 D49 -3.13634 -0.00005 -0.00141 -0.00102 -0.00243 -3.13878 D50 2.04513 -0.00003 -0.00147 -0.00027 -0.00174 2.04339 D51 -1.06390 -0.00006 -0.00182 -0.00075 -0.00257 -1.06647 D52 -2.12948 -0.00001 -0.00152 -0.00008 -0.00160 -2.13108 D53 1.04467 -0.00004 -0.00186 -0.00056 -0.00242 1.04225 D54 1.00566 -0.00007 0.00108 -0.00028 0.00080 1.00646 D55 3.10204 -0.00007 0.00104 -0.00030 0.00074 3.10278 D56 -1.09007 -0.00010 0.00045 -0.00003 0.00042 -1.08965 D57 -1.13344 0.00009 0.00090 0.00011 0.00102 -1.13243 D58 0.96294 0.00009 0.00086 0.00010 0.00096 0.96389 D59 3.05401 0.00006 0.00028 0.00037 0.00064 3.05465 D60 3.08310 0.00002 0.00128 -0.00020 0.00108 3.08418 D61 -1.10370 0.00002 0.00123 -0.00021 0.00102 -1.10268 D62 0.98737 -0.00001 0.00065 0.00006 0.00071 0.98807 D63 2.37191 0.00000 0.00433 -0.00379 0.00054 2.37246 D64 -0.78627 0.00004 0.00301 -0.00134 0.00167 -0.78460 D65 -1.76226 -0.00001 0.00490 -0.00436 0.00054 -1.76172 D66 1.36275 0.00003 0.00358 -0.00191 0.00167 1.36441 D67 0.31200 0.00000 0.00460 -0.00419 0.00041 0.31241 D68 -2.84618 0.00004 0.00328 -0.00174 0.00154 -2.84464 D69 -0.01429 -0.00003 0.00034 -0.00182 -0.00148 -0.01578 D70 3.13806 -0.00002 0.00011 -0.00117 -0.00105 3.13700 D71 3.10449 0.00000 0.00054 -0.00070 -0.00016 3.10433 D72 -0.02634 0.00000 0.00032 -0.00005 0.00027 -0.02607 D73 2.82955 0.00001 -0.00056 0.00134 0.00078 2.83033 D74 -0.30992 0.00001 -0.00051 0.00138 0.00087 -0.30905 D75 -0.32329 0.00001 -0.00032 0.00065 0.00033 -0.32296 D76 2.82042 0.00001 -0.00027 0.00069 0.00042 2.82084 D77 3.13236 0.00000 0.00026 -0.00009 0.00017 3.13254 D78 -0.02822 0.00001 0.00055 -0.00006 0.00049 -0.02773 D79 -0.01134 0.00000 0.00021 -0.00013 0.00009 -0.01125 D80 3.11127 0.00001 0.00050 -0.00010 0.00040 3.11167 D81 -3.13598 0.00000 -0.00023 0.00003 -0.00020 -3.13619 D82 -0.00080 -0.00001 -0.00040 0.00010 -0.00030 -0.00109 D83 0.00769 0.00000 -0.00018 0.00007 -0.00012 0.00757 D84 -3.14031 0.00000 -0.00035 0.00014 -0.00021 -3.14052 D85 0.00724 0.00000 -0.00002 0.00006 0.00004 0.00729 D86 3.13905 0.00001 0.00000 0.00012 0.00013 3.13917 D87 -3.11561 -0.00001 -0.00030 0.00003 -0.00027 -3.11589 D88 0.01619 -0.00001 -0.00028 0.00009 -0.00019 0.01600 D89 3.13816 -0.00001 -0.00034 0.00020 -0.00015 3.13801 D90 0.00058 -0.00001 -0.00021 0.00006 -0.00015 0.00044 D91 0.00633 -0.00001 -0.00036 0.00014 -0.00022 0.00611 D92 -3.13124 -0.00001 -0.00023 0.00000 -0.00023 -3.13147 D93 3.14143 0.00001 0.00037 -0.00026 0.00012 3.14155 D94 0.00295 0.00001 0.00041 -0.00021 0.00020 0.00315 D95 -0.00418 0.00000 0.00024 -0.00012 0.00012 -0.00406 D96 3.14053 0.00001 0.00027 -0.00007 0.00020 3.14073 D97 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 D98 -3.13518 0.00000 0.00013 -0.00002 0.00011 -3.13507 D99 3.13846 0.00000 -0.00007 0.00000 -0.00007 3.13839 D100 0.00329 0.00000 0.00009 -0.00007 0.00002 0.00332 D101 -3.10956 0.00000 -0.00004 -0.00018 -0.00022 -3.10978 D102 0.02689 0.00000 0.00042 -0.00034 0.00008 0.02697 D103 0.00121 0.00003 0.00029 0.00027 0.00057 0.00178 D104 3.13766 0.00003 0.00075 0.00011 0.00086 3.13852 D105 -0.02239 -0.00001 -0.00027 0.00072 0.00045 -0.02194 D106 3.10856 0.00001 0.00026 0.00000 0.00025 3.10881 D107 -3.13239 -0.00004 -0.00061 0.00026 -0.00035 -3.13274 D108 -0.00144 -0.00002 -0.00008 -0.00047 -0.00055 -0.00199 D109 3.13938 -0.00001 -0.00015 -0.00011 -0.00026 3.13912 D110 -0.00011 -0.00001 -0.00036 0.00010 -0.00026 -0.00036 D111 0.00297 -0.00001 -0.00061 0.00006 -0.00056 0.00241 D112 -3.13652 -0.00002 -0.00082 0.00027 -0.00055 -3.13707 D113 -3.14032 -0.00001 -0.00001 -0.00009 -0.00011 -3.14043 D114 0.00064 0.00000 0.00003 0.00006 0.00009 0.00073 D115 -0.00084 -0.00001 0.00019 -0.00030 -0.00011 -0.00095 D116 3.14012 0.00000 0.00023 -0.00015 0.00008 3.14020 D117 0.00063 0.00001 0.00003 0.00011 0.00014 0.00078 D118 3.14115 0.00001 0.00001 0.00009 0.00010 3.14125 D119 -3.14033 0.00000 -0.00001 -0.00004 -0.00005 -3.14038 D120 0.00019 0.00000 -0.00003 -0.00006 -0.00009 0.00010 D121 3.13165 0.00002 0.00044 -0.00044 0.00000 3.13165 D122 0.00052 0.00001 -0.00008 0.00028 0.00020 0.00071 D123 -0.00889 0.00002 0.00046 -0.00041 0.00004 -0.00885 D124 -3.14002 0.00000 -0.00006 0.00030 0.00024 -3.13978 Item Value Threshold Converged? Maximum Force 0.000854 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.020314 0.000006 NO RMS Displacement 0.003105 0.000004 NO Predicted change in Energy=-6.690792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994241 7.924008 6.676135 2 9 0 -2.007308 10.813119 2.835194 3 9 0 2.411107 9.467938 -0.000504 4 8 0 1.071988 8.393579 4.471133 5 7 0 1.118259 11.168535 5.085984 6 7 0 2.151411 10.904292 5.917736 7 7 0 2.703623 12.547088 4.465709 8 7 0 -0.511551 7.359727 6.486251 9 7 0 3.792846 4.287057 11.977877 10 6 0 3.073073 11.755583 5.507297 11 6 0 1.467719 12.143257 4.228974 12 6 0 -0.105064 10.396747 5.145134 13 6 0 -0.065192 9.169609 4.193339 14 6 0 -1.366047 8.320727 4.372245 15 6 0 -1.375825 7.106007 3.432943 16 6 0 -1.500130 7.859257 5.800083 17 6 0 -2.210507 7.230997 8.038882 18 6 0 -0.891346 7.006275 7.764638 19 6 0 2.999443 4.747908 11.268405 20 6 0 0.109807 6.429363 8.680809 21 6 0 -0.108535 6.398518 10.063552 22 6 0 0.833163 5.844759 10.915855 23 6 0 2.018591 5.318769 10.389408 24 6 0 2.252578 5.351945 9.010372 25 6 0 1.301444 5.904499 8.166976 26 6 0 0.061842 9.652512 2.751117 27 6 0 1.187194 9.324984 1.996927 28 6 0 1.312418 9.798709 0.701172 29 6 0 0.352376 10.599379 0.105182 30 6 0 -0.776042 10.932214 0.846251 31 6 0 -0.899779 10.457907 2.140855 32 1 0 4.043552 11.811796 5.979807 33 1 0 0.800049 12.523399 3.469261 34 1 0 0.903024 7.946945 5.320374 35 1 0 -2.220299 8.959128 4.136641 36 1 0 -2.759294 7.014860 8.943343 37 1 0 -1.012296 6.824679 10.484941 38 1 0 0.658414 5.826353 11.985389 39 1 0 3.171901 4.944573 8.605493 40 1 0 1.476489 5.926468 7.097848 41 1 0 1.960395 8.705005 2.430147 42 1 0 0.484856 10.952507 -0.910178 43 1 0 -1.559282 11.555527 0.431809 44 1 0 -0.945147 11.047024 4.899374 45 1 0 -0.212262 10.062142 6.177302 46 1 0 -0.496479 6.484012 3.613058 47 1 0 -2.272280 6.504566 3.599960 48 1 0 -1.368018 7.428755 2.389461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906508 0.000000 3 F 8.728059 5.419694 0.000000 4 O 4.649381 4.244117 4.789888 0.000000 5 N 5.474321 3.868016 5.516869 2.842633 0.000000 6 N 5.994580 5.177386 6.095582 3.092166 1.352420 7 N 7.663191 5.278077 5.432660 4.462499 2.190554 8 N 2.553080 5.243418 7.420544 2.763539 4.373106 9 N 9.348820 12.641991 13.123732 8.978742 10.099820 10 C 7.270450 5.817099 6.000616 4.047351 2.084089 11 C 6.610578 3.973374 5.092720 3.778270 1.344124 12 C 4.099481 3.021212 5.802706 2.419175 1.447645 13 C 4.036722 2.884007 4.879485 1.404482 2.488589 14 C 2.848914 2.997626 5.891003 2.441127 3.845934 15 C 3.715735 3.807723 5.630997 2.954229 5.045507 16 C 1.733212 4.215816 7.178610 2.944045 4.279863 17 C 1.718018 6.320701 9.539128 4.985500 5.941759 18 C 2.539535 6.327469 8.789961 4.077557 5.342108 19 C 8.191507 11.531409 12.231644 7.950403 9.109645 20 C 3.985950 7.607280 9.481251 4.743976 6.033200 21 C 4.704149 8.680046 10.819203 6.053846 7.002448 22 C 6.078447 9.902018 11.609661 6.934549 7.900081 23 C 6.760484 10.171622 11.194638 6.736207 7.947117 24 C 6.292319 9.279217 9.907695 5.590172 7.107758 25 C 4.975333 7.966825 8.979821 4.461774 6.102143 26 C 5.266226 2.373912 3.622780 2.358762 2.977574 27 C 6.429783 3.622441 2.346941 2.646220 3.598013 28 C 7.600131 4.074758 1.344945 4.030484 4.597901 29 C 7.844416 3.614797 2.351532 4.944181 5.071381 30 C 6.925117 2.342241 3.608188 4.795794 4.649683 31 C 5.601444 1.354586 4.065394 3.685038 3.640227 32 H 8.070334 6.891941 6.627418 4.773939 3.125707 33 H 6.770160 3.347887 4.895981 4.258299 2.133238 34 H 4.126413 4.781329 5.735806 0.974290 3.237268 35 H 2.849471 2.275174 6.230953 3.357214 4.114451 36 H 2.453973 7.231994 10.618052 6.048160 6.867871 37 H 4.432114 8.684258 11.342445 6.555271 7.249627 38 H 6.777184 10.756393 12.648902 7.951462 8.737973 39 H 7.114827 9.724217 9.752067 5.779119 7.439227 40 H 4.914818 7.361143 7.987623 3.626278 5.626295 41 H 6.571665 4.511195 2.587136 2.247638 3.719092 42 H 8.878517 4.500903 2.596517 5.987599 6.033393 43 H 7.364688 2.555025 4.506542 5.765209 5.383338 44 H 4.136289 2.333182 6.145467 3.360505 2.075387 45 H 3.543989 3.867279 6.737985 2.710058 2.045817 46 H 4.206524 4.650682 5.515043 2.615880 5.169298 47 H 3.463943 4.383915 6.609011 3.938457 5.954547 48 H 4.611448 3.472937 4.914467 3.349310 5.238203 6 7 8 9 10 6 N 0.000000 7 N 2.260995 0.000000 8 N 4.469734 6.428736 0.000000 9 N 9.121810 11.218163 7.624112 0.000000 10 C 1.320082 1.359367 5.755991 9.907844 0.000000 11 C 2.203267 1.321583 5.647563 11.277038 2.088435 12 C 2.438483 3.601987 3.344745 9.960341 3.475364 13 C 3.300909 4.375830 2.955056 9.966083 4.273460 14 C 4.629888 5.867971 2.474411 10.036450 5.726462 15 C 5.748266 6.878508 3.183400 10.376779 6.761228 16 C 4.756032 6.436448 1.302937 8.884894 6.015087 17 C 6.084299 8.073232 2.305143 7.760329 7.402501 18 C 5.278632 7.382909 1.379654 6.862010 6.585449 19 C 8.200602 10.353327 6.482104 1.159838 9.072116 20 C 5.641605 7.869022 2.463280 5.387477 6.871735 21 C 6.526649 8.777755 3.726047 4.831530 7.718823 22 C 7.233108 9.488109 4.870808 3.509138 8.319107 23 C 7.156224 9.370596 5.079543 2.595313 8.147362 24 C 6.356350 8.522176 4.247680 3.508917 7.345157 25 C 5.547924 7.732366 2.868707 4.831787 6.666915 26 C 3.995088 4.277546 4.420053 11.306706 4.592053 27 C 4.335512 4.333174 5.186714 11.479961 4.667660 28 C 5.398034 4.864235 6.537785 12.794331 5.479791 29 C 6.092232 5.323170 7.208312 13.879594 6.158072 30 C 5.855828 5.274122 6.681483 13.745761 6.100735 31 C 4.875844 4.770129 5.350879 12.524661 5.366605 32 H 2.099432 2.151408 6.389552 9.626079 1.080859 33 H 3.231520 2.148736 6.122584 12.214365 3.147979 34 H 3.265151 5.013374 1.924868 8.128235 4.387457 35 H 5.105666 6.101374 3.316410 10.930286 6.141552 36 H 6.956795 8.972079 3.347921 7.718798 8.264222 37 H 6.892869 9.098636 4.065285 5.635403 8.110548 38 H 8.051765 10.290615 5.827570 3.492013 9.107801 39 H 6.616924 8.669217 4.887941 3.491544 7.483211 40 H 5.160127 7.229566 2.525982 5.645163 6.249601 41 H 4.127545 4.411066 4.936829 10.678731 4.473582 42 H 7.028524 6.030405 8.282999 14.881969 6.966189 43 H 6.654979 5.952135 7.440346 14.655635 6.874541 44 H 3.262837 3.968851 4.037616 10.874325 4.125253 45 H 2.522606 4.196057 2.736434 9.112583 3.756338 46 H 5.644620 6.908586 3.003721 9.653762 6.642236 47 H 6.655729 7.875355 3.487427 10.577930 7.732006 48 H 6.075728 6.861953 4.185928 11.333248 6.940147 11 12 13 14 15 11 C 0.000000 12 C 2.522557 0.000000 13 C 3.345694 1.553502 0.000000 14 C 4.760514 2.548979 1.563596 0.000000 15 C 5.838947 3.921148 2.560159 1.535555 0.000000 16 C 5.443268 2.968842 2.521448 1.506538 2.487205 17 C 7.223230 4.777933 4.811320 3.917251 4.682627 18 C 6.667435 4.356070 4.256375 3.668986 4.359845 19 C 10.324289 8.890545 8.888193 8.909521 9.278904 20 C 7.369623 5.318581 5.260890 4.931443 5.495912 21 C 8.338399 6.338508 6.491550 6.137361 6.787602 22 C 9.208046 7.409594 7.553403 7.333879 7.903439 23 C 9.210213 7.602511 7.586988 7.528199 7.944097 24 C 8.342643 6.778537 6.568898 6.589411 6.881116 25 C 7.379540 5.593755 5.321507 5.230073 5.569782 26 C 3.219373 2.512580 1.526217 2.537829 3.002743 27 C 3.606021 3.567885 2.533147 3.629009 3.681721 28 C 4.238681 4.702733 3.806416 4.778638 4.684001 29 C 4.542380 5.064724 4.351050 5.133523 5.124872 30 C 4.236024 4.383757 3.849036 4.427256 4.657314 31 C 3.578504 3.108215 2.562994 3.124747 3.623720 32 H 3.132124 4.462069 5.201384 6.635931 7.615814 33 H 1.080489 2.854895 3.538479 4.813502 5.838140 34 H 4.372535 2.654897 1.924203 2.487437 3.076154 35 H 4.873262 2.749187 2.166104 1.092159 2.154619 36 H 8.148212 5.736592 5.870576 4.953924 5.682148 37 H 8.577579 6.488165 6.780852 6.303043 7.066964 38 H 10.035947 8.261991 8.509819 8.263190 8.883692 39 H 8.595301 7.241463 6.913523 7.064827 7.218648 40 H 6.846822 5.128138 4.618541 4.608840 4.791507 41 H 3.911532 3.807790 2.725382 3.870999 3.833114 42 H 5.366078 6.109311 5.433891 6.185152 6.092652 43 H 4.891485 5.066848 4.698299 5.101794 5.370167 44 H 2.733694 1.090412 2.190318 2.808508 4.226999 45 H 3.308981 1.090332 2.180449 2.760793 4.198110 46 H 6.021999 4.220184 2.781216 2.169340 1.092048 47 H 6.795446 4.715237 3.510811 2.171664 1.092363 48 H 5.801012 4.242377 2.825227 2.174178 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431372 0.000000 18 C 2.226583 1.365978 0.000000 19 C 7.734933 6.613556 5.702178 0.000000 20 C 3.596537 2.537429 1.474620 4.227640 0.000000 21 C 4.716721 3.034896 2.503431 3.719638 1.400215 22 C 5.972736 4.411638 3.775343 2.453598 2.420834 23 C 6.316437 5.202581 4.266711 1.435475 2.792164 24 C 5.538536 4.939003 3.764694 2.453850 2.420931 25 C 4.155969 3.756302 2.486788 3.720183 1.399824 26 C 3.866745 6.244019 5.748612 10.258110 6.749240 27 C 4.882014 7.241158 6.554634 10.497341 7.363400 28 C 6.137654 8.534995 7.908655 11.833133 8.744905 29 C 6.585738 8.992106 8.551287 12.878828 9.538829 30 C 5.874335 8.215268 7.955524 12.693352 9.079685 31 C 4.528063 6.849648 6.598543 11.450772 7.747221 32 H 6.810821 8.021021 7.115608 8.885828 7.193077 33 H 5.698928 7.612779 7.193729 11.230415 8.048226 34 H 2.452134 4.194871 3.174753 7.071625 3.771575 35 H 2.120236 4.267789 4.329217 9.789900 5.698997 36 H 3.489782 1.079783 2.208765 6.611205 2.939978 37 H 4.822471 2.753907 2.729039 4.584849 2.161083 38 H 6.859302 5.077268 4.648517 2.675355 3.403651 39 H 6.180095 5.875295 4.633317 2.675728 3.403923 40 H 3.778906 4.022596 2.686491 4.593684 2.150928 41 H 4.903774 7.143321 6.282906 9.739252 6.904636 42 H 7.650881 10.059837 9.629077 13.897413 10.610680 43 H 6.517997 8.774578 8.655184 13.585192 9.854411 44 H 3.358741 5.100952 4.953815 9.787911 6.060938 45 H 2.579458 3.933681 3.509860 8.029661 4.423614 46 H 2.771586 4.804560 4.202891 8.593012 5.104182 47 H 2.696655 4.498395 4.416247 9.470056 5.612043 48 H 3.440222 5.715318 5.412785 10.251698 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407634 1.399661 0.000000 24 C 2.789149 2.426617 1.399139 0.000000 25 C 2.414351 2.789120 2.407609 1.386105 0.000000 26 C 8.005574 9.041950 8.997426 7.903953 6.701921 27 C 8.678338 9.580427 9.336739 8.130713 7.055656 28 C 10.061538 10.963720 10.697217 9.471030 8.420405 29 C 10.817985 11.819823 11.680172 10.509460 9.377375 30 C 10.293619 11.395993 11.418956 10.342379 9.120684 31 C 8.937216 10.064037 10.147228 9.121319 7.867214 32 H 7.951125 8.383120 8.105828 7.356738 6.870155 33 H 9.045682 10.002854 10.063794 9.178426 8.132021 34 H 5.091033 5.977749 5.817809 4.708653 3.526113 35 H 6.792978 8.061059 8.385553 7.534697 6.162552 36 H 2.943003 4.262122 5.272192 5.280969 4.280799 37 H 1.084420 2.133459 3.385729 3.873331 3.401923 38 H 2.146868 1.083872 2.157517 3.408394 3.872967 39 H 3.873131 3.408490 2.156965 1.083990 2.147641 40 H 3.395663 3.872689 3.390802 2.142461 1.083586 41 H 8.238278 9.025459 8.649845 7.391059 6.417809 42 H 11.895952 12.886639 12.718962 11.528593 10.418443 43 H 11.021337 12.175873 12.282186 11.251953 9.997534 44 H 6.998376 8.150092 8.469776 7.717491 6.493840 45 H 5.341895 6.429084 6.724442 6.023925 4.851403 46 H 6.462714 7.450331 7.321358 6.161971 4.930166 47 H 6.816969 7.975051 8.118762 7.146708 5.830028 48 H 7.844703 8.947270 8.939816 7.826770 6.544393 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405740 1.385308 0.000000 29 C 2.825233 2.428931 1.384904 0.000000 30 C 2.442990 2.785953 2.380661 1.390428 0.000000 31 C 1.394918 2.379009 2.720486 2.394132 1.384296 32 H 5.562460 5.496030 6.274998 7.043150 7.096164 33 H 3.050028 3.542246 3.917752 3.901192 3.449074 34 H 3.196502 3.609022 4.993361 5.876805 5.634612 35 H 2.758374 4.040202 4.998743 5.055862 4.099464 36 H 7.297923 8.316497 9.605312 10.032166 9.210963 37 H 8.304363 9.117875 10.486719 11.128795 10.480076 38 H 10.013350 10.596669 11.980855 12.806825 12.337255 39 H 8.130859 8.173139 9.460370 10.591593 10.566169 40 H 5.897347 6.136204 7.479213 8.485111 8.319486 41 H 2.145995 1.081616 2.146023 3.402916 3.867463 42 H 3.908198 3.404904 2.147687 1.083147 2.162249 43 H 3.410088 3.868856 3.377222 2.162254 1.083397 44 H 2.752036 3.992054 4.927453 4.986806 4.058273 45 H 3.461456 4.469610 5.690523 6.121935 5.430928 46 H 3.330774 3.676650 4.768480 5.473754 5.245938 47 H 4.009767 4.742619 5.666075 5.989139 5.424546 48 H 2.668406 3.206069 3.956227 4.269723 3.873777 31 32 33 34 35 31 C 0.000000 32 H 6.403678 0.000000 33 H 2.986693 4.162876 0.000000 34 H 4.434452 5.023429 4.937727 0.000000 35 H 2.823699 7.125364 4.719314 3.490112 0.000000 36 H 7.847688 8.835828 8.542745 5.235194 5.212972 37 H 9.101471 8.410064 9.218447 5.621449 6.805590 38 H 10.990638 9.129716 10.834894 6.998513 8.927717 39 H 9.421623 7.403564 9.457545 4.995403 8.072367 40 H 7.124070 6.517432 7.559346 2.751473 5.624235 41 H 3.367039 5.156722 4.123869 3.169558 4.522710 42 H 3.386835 7.802217 4.663318 6.930227 6.063152 43 H 2.135545 7.889088 3.966022 6.556133 4.572090 44 H 2.821090 5.161330 2.696407 3.633657 2.562633 45 H 4.113662 4.605676 3.796847 2.540127 3.068087 46 H 4.256979 7.389091 6.178661 2.648341 3.061354 47 H 4.431890 8.586041 6.758893 3.888809 2.513086 48 H 3.075193 7.834968 5.641088 3.743849 2.474078 36 37 38 39 40 36 H 0.000000 37 H 2.337669 0.000000 38 H 4.727295 2.457493 0.000000 39 H 6.291208 4.957280 4.303354 0.000000 40 H 4.746820 4.298050 4.956544 2.472151 0.000000 41 H 8.219110 8.789324 10.064018 7.330996 5.453610 42 H 11.096011 12.211846 13.878157 11.569939 9.506466 43 H 9.721311 11.124099 13.085367 11.528136 9.237872 44 H 5.991924 7.002233 8.946420 8.241681 6.075994 45 H 4.839863 5.447658 7.241123 6.598347 4.561040 46 H 5.814986 6.899630 8.477159 6.383674 4.043169 47 H 5.389743 7.006639 8.908668 7.558310 5.159718 48 H 6.712699 8.125777 9.937604 8.088330 5.702368 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950450 2.518544 0.000000 44 H 4.474853 5.983706 4.538158 0.000000 45 H 4.539101 7.177124 6.087311 1.772065 0.000000 46 H 3.516862 6.433516 6.080309 4.762036 4.411252 47 H 4.911816 6.908497 6.004811 4.907514 4.852084 48 H 3.564941 5.170840 4.571568 4.423840 4.755864 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774629 1.771193 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318092 0.0730068 0.0655526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4878606541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4454090419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000952 -0.000295 0.000259 Rot= 1.000000 0.000008 -0.000017 -0.000026 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2365 1276. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2595 485. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775654 A.U. after 9 cycles NFock= 9 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 -0.000039424 -0.000096258 -0.000020068 2 9 0.000031164 -0.000015041 -0.000015092 3 9 0.000040992 -0.000016799 -0.000014805 4 8 0.000056618 -0.000005275 0.000028427 5 7 0.000160539 0.000069606 -0.000047415 6 7 -0.000033642 -0.000058945 0.000060585 7 7 0.000047782 0.000080349 -0.000068151 8 7 0.000055080 -0.000054142 -0.000007274 9 7 0.000027765 -0.000065322 0.000081303 10 6 -0.000115328 -0.000047447 -0.000009578 11 6 -0.000004770 -0.000000274 -0.000014269 12 6 -0.000062744 0.000000617 0.000044073 13 6 0.000036501 0.000009327 -0.000049351 14 6 -0.000122165 -0.000028740 -0.000014704 15 6 0.000019478 -0.000008508 -0.000010268 16 6 -0.000019793 0.000145988 0.000034678 17 6 0.000027012 0.000109864 0.000011752 18 6 -0.000028681 -0.000048712 -0.000039599 19 6 -0.000022286 0.000105159 -0.000149646 20 6 -0.000021823 -0.000001914 -0.000006902 21 6 -0.000036333 0.000026466 0.000041590 22 6 -0.000012255 -0.000005391 0.000068607 23 6 -0.000032036 -0.000027692 0.000030007 24 6 0.000079040 -0.000038711 -0.000028308 25 6 0.000039625 -0.000005046 -0.000016683 26 6 -0.000032040 0.000049834 0.000024860 27 6 -0.000004139 0.000024973 -0.000010605 28 6 -0.000003150 0.000004143 0.000016730 29 6 -0.000048047 0.000000217 0.000022658 30 6 -0.000010711 0.000016776 -0.000024078 31 6 0.000018669 0.000014557 0.000013265 32 1 -0.000008145 -0.000011166 -0.000003882 33 1 -0.000009152 -0.000007769 0.000022487 34 1 0.000019244 -0.000051135 0.000039007 35 1 0.000002126 -0.000047586 0.000026168 36 1 -0.000004039 0.000013400 0.000000296 37 1 0.000015016 -0.000016055 0.000001100 38 1 -0.000017574 0.000005403 -0.000010545 39 1 -0.000008462 -0.000001009 -0.000015795 40 1 0.000004808 -0.000010818 0.000011691 41 1 0.000005225 -0.000017957 -0.000011366 42 1 -0.000005319 0.000006230 -0.000007828 43 1 0.000013193 0.000000275 -0.000004254 44 1 0.000033831 -0.000022777 0.000033854 45 1 -0.000019070 0.000013011 -0.000015705 46 1 -0.000008949 -0.000017605 -0.000006460 47 1 0.000008190 0.000023819 -0.000000660 48 1 -0.000011822 0.000008085 0.000010153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160539 RMS 0.000042127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106415 RMS 0.000026805 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.24D-06 DEPred=-6.69D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 2.1213D-01 4.8680D-02 Trust test= 9.33D-01 RLast= 1.62D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00272 0.00297 0.00434 0.00756 0.00894 Eigenvalues --- 0.01085 0.01105 0.01292 0.01582 0.01601 Eigenvalues --- 0.01683 0.01797 0.01855 0.01994 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02191 Eigenvalues --- 0.02202 0.02209 0.02215 0.02219 0.02223 Eigenvalues --- 0.02241 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02506 0.02541 Eigenvalues --- 0.02902 0.03439 0.04424 0.04644 0.05093 Eigenvalues --- 0.05395 0.05572 0.05615 0.05682 0.05885 Eigenvalues --- 0.06918 0.08100 0.08418 0.09488 0.12677 Eigenvalues --- 0.15703 0.15930 0.15967 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16024 0.16039 0.16555 0.17359 Eigenvalues --- 0.18582 0.19247 0.20820 0.22016 0.22109 Eigenvalues --- 0.22416 0.22914 0.23147 0.23421 0.23615 Eigenvalues --- 0.23899 0.24087 0.24601 0.24953 0.24991 Eigenvalues --- 0.24999 0.25040 0.25230 0.25639 0.25878 Eigenvalues --- 0.26393 0.27920 0.28941 0.29526 0.30132 Eigenvalues --- 0.30770 0.32744 0.33422 0.34492 0.34554 Eigenvalues --- 0.34582 0.34633 0.34787 0.34976 0.35263 Eigenvalues --- 0.35403 0.35502 0.35504 0.35560 0.35567 Eigenvalues --- 0.35609 0.35803 0.35896 0.36039 0.36251 Eigenvalues --- 0.38662 0.39529 0.40117 0.41983 0.42595 Eigenvalues --- 0.43116 0.43474 0.44679 0.45855 0.46017 Eigenvalues --- 0.46802 0.46859 0.46987 0.47128 0.47548 Eigenvalues --- 0.47885 0.48145 0.48235 0.50359 0.52186 Eigenvalues --- 0.52824 0.53663 0.54024 0.56234 0.59786 Eigenvalues --- 0.64057 0.64903 1.28238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.34677040D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.61639 0.11317 0.15738 0.08363 0.02942 Iteration 1 RMS(Cart)= 0.00167960 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27530 0.00000 0.00000 -0.00005 -0.00005 3.27525 R2 3.24658 -0.00002 -0.00005 -0.00001 -0.00006 3.24652 R3 2.55980 -0.00004 -0.00009 0.00003 -0.00006 2.55973 R4 2.54158 0.00005 0.00018 -0.00009 0.00009 2.54167 R5 2.65409 0.00011 0.00026 -0.00009 0.00017 2.65426 R6 1.84114 0.00005 0.00007 0.00005 0.00012 1.84126 R7 2.55570 -0.00007 -0.00001 -0.00011 -0.00011 2.55559 R8 2.54003 0.00000 -0.00008 0.00008 0.00000 2.54003 R9 2.73565 0.00004 0.00012 0.00004 0.00016 2.73581 R10 2.49459 -0.00002 -0.00002 0.00001 -0.00001 2.49458 R11 2.56883 0.00006 0.00004 0.00005 0.00009 2.56892 R12 2.49743 -0.00001 0.00006 -0.00005 0.00001 2.49744 R13 2.46219 0.00005 -0.00001 0.00010 0.00009 2.46229 R14 2.60717 0.00000 0.00002 -0.00002 0.00000 2.60717 R15 2.19178 0.00009 0.00002 0.00005 0.00007 2.19184 R16 2.04253 -0.00001 -0.00001 -0.00001 -0.00002 2.04251 R17 2.04183 -0.00001 -0.00001 -0.00003 -0.00003 2.04179 R18 2.93569 0.00002 -0.00006 0.00018 0.00012 2.93582 R19 2.06058 -0.00005 -0.00002 -0.00010 -0.00012 2.06046 R20 2.06043 -0.00002 -0.00001 -0.00005 -0.00006 2.06037 R21 2.95477 0.00010 -0.00003 0.00034 0.00031 2.95508 R22 2.88413 0.00003 -0.00010 0.00019 0.00009 2.88423 R23 2.90178 0.00001 0.00000 0.00002 0.00002 2.90180 R24 2.84694 -0.00002 -0.00004 0.00002 -0.00002 2.84693 R25 2.06388 -0.00004 0.00000 -0.00011 -0.00011 2.06378 R26 2.06367 0.00000 0.00000 0.00001 0.00001 2.06369 R27 2.06427 -0.00002 0.00002 -0.00009 -0.00007 2.06420 R28 2.06412 -0.00001 -0.00004 0.00004 0.00000 2.06412 R29 2.58132 0.00001 0.00000 0.00002 0.00002 2.58134 R30 2.04049 0.00000 -0.00001 0.00001 0.00001 2.04050 R31 2.78663 0.00003 0.00002 0.00003 0.00006 2.78668 R32 2.71265 -0.00005 0.00001 -0.00014 -0.00014 2.71252 R33 2.64602 0.00005 -0.00002 0.00015 0.00013 2.64615 R34 2.64528 0.00007 -0.00004 0.00020 0.00016 2.64545 R35 2.61839 0.00001 0.00007 -0.00009 -0.00002 2.61837 R36 2.04926 -0.00002 -0.00001 -0.00003 -0.00005 2.04921 R37 2.64498 0.00005 -0.00006 0.00020 0.00014 2.64511 R38 2.04822 -0.00001 -0.00002 0.00001 -0.00001 2.04821 R39 2.64399 0.00003 -0.00001 0.00009 0.00008 2.64407 R40 2.61936 0.00000 0.00006 -0.00008 -0.00003 2.61933 R41 2.04844 0.00000 -0.00003 0.00004 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63377 0.00002 0.00002 0.00001 0.00003 2.63380 R44 2.63601 -0.00001 -0.00001 0.00000 -0.00001 2.63600 R45 2.61785 0.00000 -0.00006 0.00008 0.00001 2.61787 R46 2.04396 0.00001 0.00001 0.00002 0.00003 2.04398 R47 2.61709 0.00003 -0.00002 0.00007 0.00005 2.61714 R48 2.62753 -0.00003 0.00000 -0.00005 -0.00005 2.62748 R49 2.04685 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61594 0.00001 0.00003 -0.00002 0.00002 2.61596 R51 2.04732 -0.00001 -0.00001 -0.00001 -0.00002 2.04730 A1 1.56340 -0.00002 -0.00006 0.00004 -0.00002 1.56338 A2 1.86010 0.00007 0.00019 -0.00009 0.00011 1.86020 A3 1.91262 0.00008 0.00015 0.00007 0.00022 1.91283 A4 2.11327 -0.00006 -0.00016 0.00005 -0.00011 2.11316 A5 2.25540 -0.00002 -0.00002 -0.00006 -0.00008 2.25533 A6 1.78866 -0.00008 -0.00024 -0.00005 -0.00029 1.78837 A7 1.78595 -0.00008 -0.00022 -0.00002 -0.00023 1.78572 A8 1.95771 -0.00003 -0.00001 -0.00010 -0.00011 1.95760 A9 2.00862 0.00009 0.00027 0.00004 0.00031 2.00892 A10 2.12293 -0.00005 -0.00012 -0.00009 -0.00021 2.12272 A11 2.15162 -0.00004 -0.00015 0.00005 -0.00010 2.15152 A12 1.92891 0.00000 0.00004 -0.00004 0.00000 1.92891 A13 2.14454 -0.00002 0.00002 -0.00010 -0.00008 2.14447 A14 2.20970 0.00002 -0.00006 0.00014 0.00008 2.20978 A15 1.95456 -0.00006 0.00002 -0.00015 -0.00013 1.95442 A16 1.90064 0.00000 -0.00018 0.00013 -0.00004 1.90060 A17 1.86019 0.00004 -0.00004 0.00027 0.00023 1.86042 A18 1.93132 0.00003 0.00016 -0.00002 0.00014 1.93146 A19 1.91782 0.00001 -0.00004 0.00004 0.00001 1.91783 A20 1.89719 -0.00002 0.00006 -0.00026 -0.00020 1.89699 A21 1.91352 0.00000 -0.00014 0.00006 -0.00008 1.91344 A22 1.92945 -0.00001 0.00015 -0.00011 0.00004 1.92949 A23 1.86956 0.00001 -0.00001 0.00014 0.00012 1.86968 A24 1.91494 0.00000 -0.00012 0.00013 0.00001 1.91496 A25 1.90833 -0.00004 0.00004 -0.00023 -0.00019 1.90814 A26 1.92746 0.00003 0.00009 0.00000 0.00009 1.92755 A27 1.94419 0.00001 0.00024 -0.00025 -0.00001 1.94418 A28 1.92707 -0.00005 0.00010 -0.00040 -0.00030 1.92677 A29 1.88463 0.00003 -0.00013 0.00044 0.00031 1.88494 A30 1.91439 0.00005 -0.00013 0.00040 0.00027 1.91466 A31 1.90230 -0.00002 0.00001 -0.00013 -0.00012 1.90218 A32 1.89008 -0.00001 -0.00010 -0.00006 -0.00016 1.88992 A33 1.92255 0.00004 0.00018 0.00002 0.00020 1.92275 A34 1.92543 -0.00002 -0.00008 -0.00006 -0.00015 1.92528 A35 1.92899 -0.00002 -0.00002 -0.00005 -0.00007 1.92892 A36 1.89864 0.00000 -0.00005 0.00005 0.00000 1.89864 A37 1.89664 0.00000 0.00005 0.00003 0.00008 1.89672 A38 1.89085 0.00001 -0.00008 0.00002 -0.00006 1.89079 A39 1.98471 0.00002 0.00005 0.00002 0.00007 1.98479 A40 2.14638 0.00000 -0.00026 0.00040 0.00014 2.14652 A41 2.15200 -0.00002 0.00020 -0.00042 -0.00022 2.15178 A42 1.92587 0.00002 0.00010 -0.00007 0.00003 1.92590 A43 2.10983 -0.00002 -0.00006 -0.00005 -0.00010 2.10973 A44 2.24728 0.00000 -0.00005 0.00010 0.00005 2.24734 A45 1.99296 0.00000 -0.00007 0.00011 0.00004 1.99299 A46 2.08176 0.00001 0.00007 -0.00008 -0.00001 2.08176 A47 2.20841 -0.00001 0.00001 -0.00003 -0.00002 2.20839 A48 2.11331 -0.00001 -0.00001 -0.00004 -0.00004 2.11327 A49 2.09046 0.00000 0.00004 -0.00006 -0.00002 2.09044 A50 2.07942 0.00001 -0.00003 0.00010 0.00006 2.07948 A51 2.10629 -0.00001 0.00002 -0.00006 -0.00004 2.10625 A52 2.10022 0.00001 -0.00002 0.00013 0.00011 2.10033 A53 2.07652 0.00000 0.00000 -0.00006 -0.00006 2.07646 A54 2.08798 -0.00002 -0.00001 -0.00009 -0.00010 2.08789 A55 2.09924 -0.00001 -0.00001 -0.00009 -0.00010 2.09914 A56 2.09592 0.00003 0.00002 0.00018 0.00020 2.09612 A57 2.09190 0.00000 0.00001 -0.00008 -0.00007 2.09183 A58 2.09289 -0.00004 -0.00003 -0.00012 -0.00014 2.09275 A59 2.09838 0.00005 0.00001 0.00020 0.00021 2.09860 A60 2.08796 -0.00004 -0.00003 -0.00014 -0.00016 2.08780 A61 2.09562 0.00003 0.00003 0.00017 0.00020 2.09582 A62 2.09960 0.00000 0.00000 -0.00003 -0.00003 2.09956 A63 2.10628 0.00001 0.00004 -0.00001 0.00003 2.10631 A64 2.08528 0.00001 -0.00001 0.00009 0.00008 2.08536 A65 2.09160 -0.00002 -0.00003 -0.00009 -0.00011 2.09149 A66 2.09925 0.00001 -0.00004 0.00008 0.00004 2.09929 A67 2.13971 0.00002 0.00003 0.00001 0.00004 2.13975 A68 2.04381 -0.00002 0.00000 -0.00008 -0.00008 2.04373 A69 2.09298 0.00001 -0.00002 0.00006 0.00004 2.09302 A70 2.08882 0.00001 0.00009 -0.00005 0.00003 2.08886 A71 2.10137 -0.00002 -0.00007 0.00000 -0.00007 2.10130 A72 2.06887 -0.00001 -0.00007 0.00002 -0.00005 2.06882 A73 2.07597 0.00002 0.00000 0.00007 0.00007 2.07605 A74 2.13835 -0.00001 0.00007 -0.00009 -0.00003 2.13832 A75 2.06192 0.00001 -0.00005 0.00007 0.00002 2.06194 A76 2.10263 0.00000 0.00009 -0.00006 0.00003 2.10266 A77 2.11864 -0.00001 -0.00004 -0.00001 -0.00006 2.11858 A78 2.08171 -0.00001 0.00002 -0.00006 -0.00004 2.08166 A79 2.11829 -0.00001 -0.00006 0.00001 -0.00005 2.11825 A80 2.08319 0.00002 0.00003 0.00005 0.00009 2.08327 A81 2.08380 -0.00002 0.00001 -0.00009 -0.00008 2.08373 A82 2.05173 0.00000 0.00001 -0.00001 -0.00001 2.05172 A83 2.14761 0.00002 -0.00002 0.00010 0.00008 2.14769 A84 3.14247 -0.00008 -0.00056 -0.00048 -0.00104 3.14144 A85 3.14087 0.00006 0.00038 0.00203 0.00241 3.14327 D1 -0.00085 0.00006 0.00061 0.00075 0.00136 0.00051 D2 3.12663 0.00004 -0.00027 0.00111 0.00084 3.12747 D3 0.00928 -0.00006 -0.00064 -0.00078 -0.00142 0.00786 D4 -3.11279 -0.00002 -0.00038 -0.00014 -0.00051 -3.11330 D5 1.26443 0.00002 -0.00012 0.00144 0.00133 1.26576 D6 -0.84892 0.00002 0.00003 0.00131 0.00134 -0.84758 D7 -2.94981 -0.00002 -0.00015 0.00128 0.00113 -2.94868 D8 0.00519 0.00000 0.00004 -0.00012 -0.00008 0.00511 D9 3.08651 0.00000 -0.00051 0.00083 0.00031 3.08682 D10 -0.00618 0.00000 -0.00006 0.00017 0.00011 -0.00607 D11 -3.14033 0.00001 0.00023 0.00010 0.00033 -3.14000 D12 -3.08113 0.00000 0.00055 -0.00088 -0.00033 -3.08145 D13 0.06791 0.00001 0.00084 -0.00095 -0.00011 0.06780 D14 -1.58284 0.00000 -0.00030 0.00090 0.00060 -1.58225 D15 2.55870 0.00000 -0.00039 0.00093 0.00054 2.55924 D16 0.51493 0.00000 -0.00036 0.00103 0.00067 0.51560 D17 1.48542 0.00000 -0.00096 0.00205 0.00109 1.48651 D18 -0.65622 0.00000 -0.00106 0.00209 0.00103 -0.65519 D19 -2.69999 0.00001 -0.00102 0.00218 0.00117 -2.69883 D20 -0.00272 0.00000 -0.00001 0.00004 0.00003 -0.00269 D21 3.13182 0.00001 0.00002 0.00013 0.00015 3.13197 D22 -0.00081 0.00000 -0.00002 0.00006 0.00004 -0.00077 D23 -3.13522 0.00000 -0.00005 -0.00003 -0.00008 -3.13530 D24 0.00415 0.00000 0.00005 -0.00013 -0.00009 0.00406 D25 3.13795 -0.00001 -0.00025 -0.00006 -0.00031 3.13764 D26 -0.00785 -0.00004 -0.00039 -0.00050 -0.00089 -0.00875 D27 -3.13528 -0.00002 0.00050 -0.00087 -0.00038 -3.13566 D28 0.01545 -0.00001 -0.00013 -0.00012 -0.00025 0.01520 D29 -3.13645 0.00001 0.00007 0.00025 0.00032 -3.13612 D30 0.95088 0.00002 0.00045 0.00146 0.00191 0.95279 D31 3.07297 0.00001 0.00046 0.00145 0.00191 3.07488 D32 -1.09389 0.00003 0.00052 0.00139 0.00192 -1.09198 D33 3.07501 0.00000 0.00035 0.00151 0.00186 3.07687 D34 -1.08608 0.00000 0.00036 0.00150 0.00186 -1.08422 D35 1.03023 0.00001 0.00042 0.00144 0.00187 1.03210 D36 -1.11295 0.00000 0.00051 0.00120 0.00170 -1.11125 D37 1.00914 0.00000 0.00052 0.00118 0.00171 1.01085 D38 3.12546 0.00001 0.00058 0.00113 0.00171 3.12717 D39 -1.04313 -0.00002 -0.00018 0.00020 0.00003 -1.04311 D40 1.08844 0.00001 -0.00010 0.00026 0.00016 1.08860 D41 -3.13136 -0.00001 -0.00025 0.00022 -0.00002 -3.13139 D42 3.12754 -0.00002 -0.00001 0.00011 0.00010 3.12764 D43 -1.02407 0.00001 0.00006 0.00016 0.00023 -1.02385 D44 1.03931 -0.00002 -0.00009 0.00013 0.00005 1.03936 D45 1.02277 0.00001 -0.00004 0.00031 0.00026 1.02303 D46 -3.12884 0.00004 0.00003 0.00036 0.00039 -3.12845 D47 -1.06546 0.00002 -0.00012 0.00033 0.00021 -1.06525 D48 -0.02892 0.00002 0.00055 -0.00002 0.00053 -0.02839 D49 -3.13878 0.00002 0.00077 -0.00038 0.00039 -3.13839 D50 2.04339 0.00000 0.00040 0.00000 0.00040 2.04379 D51 -1.06647 0.00001 0.00061 -0.00036 0.00026 -1.06621 D52 -2.13108 0.00000 0.00033 0.00002 0.00035 -2.13073 D53 1.04225 0.00000 0.00055 -0.00034 0.00021 1.04246 D54 1.00646 -0.00002 0.00023 0.00014 0.00038 1.00683 D55 3.10278 -0.00001 0.00023 0.00018 0.00041 3.10318 D56 -1.08965 -0.00003 0.00007 0.00013 0.00019 -1.08946 D57 -1.13243 0.00001 0.00003 0.00055 0.00057 -1.13185 D58 0.96389 0.00002 0.00003 0.00058 0.00060 0.96450 D59 3.05465 0.00000 -0.00014 0.00053 0.00039 3.05504 D60 3.08418 0.00001 0.00022 0.00046 0.00068 3.08486 D61 -1.10268 0.00002 0.00022 0.00049 0.00071 -1.10197 D62 0.98807 0.00000 0.00006 0.00044 0.00050 0.98857 D63 2.37246 0.00001 0.00180 -0.00196 -0.00016 2.37230 D64 -0.78460 -0.00001 0.00084 -0.00156 -0.00072 -0.78532 D65 -1.76172 0.00001 0.00209 -0.00227 -0.00018 -1.76190 D66 1.36441 -0.00001 0.00113 -0.00187 -0.00075 1.36367 D67 0.31241 0.00001 0.00197 -0.00223 -0.00026 0.31215 D68 -2.84464 -0.00001 0.00100 -0.00183 -0.00083 -2.84547 D69 -0.01578 0.00005 0.00058 0.00068 0.00126 -0.01452 D70 3.13700 0.00003 0.00036 0.00027 0.00064 3.13764 D71 3.10433 0.00001 0.00028 -0.00003 0.00025 3.10458 D72 -0.02607 -0.00001 0.00007 -0.00044 -0.00037 -0.02644 D73 2.83033 -0.00001 -0.00051 0.00067 0.00016 2.83049 D74 -0.30905 0.00000 -0.00052 0.00078 0.00026 -0.30879 D75 -0.32296 0.00001 -0.00029 0.00109 0.00081 -0.32215 D76 2.82084 0.00001 -0.00029 0.00120 0.00091 2.82175 D77 3.13254 0.00000 0.00006 0.00005 0.00012 3.13265 D78 -0.02773 0.00001 0.00009 0.00019 0.00028 -0.02745 D79 -0.01125 0.00000 0.00007 -0.00006 0.00002 -0.01124 D80 3.11167 0.00000 0.00010 0.00008 0.00018 3.11185 D81 -3.13619 0.00000 -0.00004 -0.00010 -0.00014 -3.13633 D82 -0.00109 0.00000 -0.00008 -0.00011 -0.00019 -0.00129 D83 0.00757 0.00000 -0.00005 0.00001 -0.00004 0.00753 D84 -3.14052 0.00000 -0.00009 0.00000 -0.00010 -3.14062 D85 0.00729 0.00000 -0.00003 0.00009 0.00006 0.00735 D86 3.13917 0.00000 -0.00004 0.00011 0.00007 3.13924 D87 -3.11589 0.00000 -0.00005 -0.00005 -0.00010 -3.11598 D88 0.01600 0.00000 -0.00007 -0.00003 -0.00010 0.01590 D89 3.13801 -0.00001 -0.00010 -0.00007 -0.00017 3.13784 D90 0.00044 0.00000 -0.00004 -0.00008 -0.00012 0.00031 D91 0.00611 0.00000 -0.00008 -0.00009 -0.00017 0.00594 D92 -3.13147 0.00000 -0.00003 -0.00009 -0.00012 -3.13159 D93 3.14155 0.00001 0.00012 0.00002 0.00015 -3.14149 D94 0.00315 0.00000 0.00011 0.00004 0.00016 0.00331 D95 -0.00406 0.00000 0.00006 0.00003 0.00010 -0.00396 D96 3.14073 0.00000 0.00006 0.00005 0.00010 3.14083 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00003 0.00001 0.00004 -3.13503 D99 3.13839 0.00000 -0.00001 -0.00001 -0.00002 3.13836 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00335 D101 -3.10978 0.00000 0.00009 -0.00016 -0.00007 -3.10985 D102 0.02697 0.00001 0.00022 -0.00003 0.00019 0.02715 D103 0.00178 0.00000 -0.00012 0.00018 0.00006 0.00184 D104 3.13852 0.00000 0.00001 0.00031 0.00032 3.13884 D105 -0.02194 0.00000 -0.00022 0.00031 0.00008 -0.02185 D106 3.10881 0.00000 -0.00001 0.00010 0.00009 3.10890 D107 -3.13274 0.00000 -0.00001 -0.00004 -0.00005 -3.13279 D108 -0.00199 0.00000 0.00020 -0.00025 -0.00005 -0.00204 D109 3.13912 0.00000 0.00004 -0.00005 -0.00001 3.13911 D110 -0.00036 0.00000 -0.00005 -0.00002 -0.00008 -0.00044 D111 0.00241 -0.00001 -0.00009 -0.00018 -0.00027 0.00214 D112 -3.13707 -0.00001 -0.00018 -0.00015 -0.00034 -3.13741 D113 -3.14043 0.00000 0.00005 -0.00005 0.00000 -3.14043 D114 0.00073 0.00000 -0.00002 0.00000 -0.00002 0.00071 D115 -0.00095 0.00000 0.00014 -0.00007 0.00007 -0.00089 D116 3.14020 0.00000 0.00007 -0.00002 0.00005 3.14025 D117 0.00078 0.00000 -0.00006 0.00001 -0.00005 0.00073 D118 3.14125 0.00000 -0.00008 0.00003 -0.00005 3.14120 D119 -3.14038 0.00000 0.00002 -0.00005 -0.00003 -3.14041 D120 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00006 D121 3.13165 0.00000 0.00010 -0.00005 0.00005 3.13170 D122 0.00071 0.00000 -0.00011 0.00015 0.00004 0.00076 D123 -0.00885 0.00000 0.00011 -0.00006 0.00005 -0.00880 D124 -3.13978 0.00000 -0.00009 0.00014 0.00005 -3.13974 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.010058 0.000006 NO RMS Displacement 0.001680 0.000004 NO Predicted change in Energy=-7.224793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994285 7.924016 6.676321 2 9 0 -2.006010 10.813803 2.835960 3 9 0 2.412043 9.467576 0.000226 4 8 0 1.072237 8.392722 4.471812 5 7 0 1.117852 11.168941 5.085078 6 7 0 2.152509 10.905035 5.914966 7 7 0 2.700574 12.549822 4.463228 8 7 0 -0.511772 7.358740 6.486073 9 7 0 3.791107 4.285102 11.978490 10 6 0 3.072434 11.757732 5.503574 11 6 0 1.464704 12.144807 4.228311 12 6 0 -0.104753 10.395984 5.145843 13 6 0 -0.064864 9.168954 4.193803 14 6 0 -1.366023 8.320146 4.372280 15 6 0 -1.375700 7.105515 3.432845 16 6 0 -1.500274 7.858920 5.800173 17 6 0 -2.210206 7.232371 8.039523 18 6 0 -0.891418 7.006089 7.764727 19 6 0 2.999292 4.747632 11.268276 20 6 0 0.109676 6.428971 8.680882 21 6 0 -0.108430 6.398728 10.063744 22 6 0 0.833237 5.844910 10.916027 23 6 0 2.018396 5.318349 10.389352 24 6 0 2.252202 5.350813 9.010226 25 6 0 1.301050 5.903417 8.166908 26 6 0 0.062574 9.652375 2.751737 27 6 0 1.187825 9.324580 1.997484 28 6 0 1.313389 9.798680 0.701891 29 6 0 0.353706 10.599956 0.106077 30 6 0 -0.774595 10.933074 0.847152 31 6 0 -0.898607 10.458376 2.141595 32 1 0 4.043646 11.814488 5.974485 33 1 0 0.795154 12.524936 3.470273 34 1 0 0.902582 7.944964 5.320393 35 1 0 -2.220290 8.958414 4.136628 36 1 0 -2.758815 7.017318 8.944353 37 1 0 -1.011959 6.825227 10.485225 38 1 0 0.658600 5.826946 11.985581 39 1 0 3.171236 4.942927 8.605195 40 1 0 1.475880 5.924827 7.097746 41 1 0 1.960627 8.703879 2.430416 42 1 0 0.486368 10.953361 -0.909175 43 1 0 -1.557476 11.556888 0.432812 44 1 0 -0.945692 11.045522 4.901342 45 1 0 -0.210488 10.061166 6.178058 46 1 0 -0.496745 6.483040 3.613252 47 1 0 -2.272503 6.504524 3.599370 48 1 0 -1.367356 7.428444 2.389421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906723 0.000000 3 F 8.728185 5.419677 0.000000 4 O 4.649318 4.244202 4.790143 0.000000 5 N 5.474602 3.865639 5.515913 2.843512 0.000000 6 N 5.996301 5.175121 6.092438 3.092151 1.352359 7 N 7.663373 5.273869 5.431564 4.464643 2.190557 8 N 2.553155 5.243427 7.420384 2.763232 4.374482 9 N 9.348595 12.641849 13.123973 8.978586 10.102111 10 C 7.271712 5.813584 5.997314 4.048285 2.083796 11 C 6.609873 3.969391 5.093302 3.780405 1.344125 12 C 4.099072 3.020747 5.802894 2.419231 1.447728 13 C 4.036617 2.883975 4.879584 1.404573 2.488601 14 C 2.848993 2.998031 5.891115 2.441370 3.846212 15 C 3.716167 3.808538 5.631092 2.954446 5.045701 16 C 1.733188 4.215882 7.178676 2.944029 4.280442 17 C 1.717985 6.320239 9.538954 4.984919 5.941489 18 C 2.539541 6.327223 8.789725 4.077007 5.342941 19 C 8.191363 11.530630 12.230768 7.949349 9.110706 20 C 3.985975 7.606970 9.480918 4.743323 6.034363 21 C 4.704179 8.679549 10.818734 6.053073 7.003272 22 C 6.078464 9.901450 11.609093 6.933713 7.901030 23 C 6.760405 10.171017 11.193971 6.735300 7.948316 24 C 6.292386 9.278911 9.907239 5.589520 7.109441 25 C 4.975397 7.966652 8.979545 4.461248 6.103849 26 C 5.266305 2.373826 3.622840 2.358983 2.976249 27 C 6.429864 3.622348 2.346955 2.646511 3.597193 28 C 7.600278 4.074694 1.344993 4.030778 4.596539 29 C 7.844603 3.614726 2.351646 4.944472 5.069330 30 C 6.925364 2.342214 3.608272 4.796075 4.647258 31 C 5.601659 1.354552 4.065409 3.685250 3.638008 32 H 8.072226 6.888400 6.622832 4.774492 3.125388 33 H 6.768091 3.343179 4.899287 4.260873 2.133178 34 H 4.126082 4.781480 5.735939 0.974351 3.239713 35 H 2.849402 2.275988 6.231178 3.357542 4.114508 36 H 2.453878 7.231354 10.617860 6.047506 6.867206 37 H 4.432235 8.683786 11.342002 6.554545 7.250209 38 H 6.777132 10.755671 12.648221 7.950537 8.738693 39 H 7.114851 9.723946 9.751632 5.778559 7.441160 40 H 4.914950 7.361281 7.987632 3.626150 5.628476 41 H 6.571685 4.511147 2.587052 2.247966 3.719412 42 H 8.878718 4.500828 2.596688 5.987915 6.031278 43 H 7.365025 2.555089 4.506599 5.765488 5.380656 44 H 4.134137 2.333190 6.146970 3.360637 2.075380 45 H 3.544744 3.867814 6.737628 2.709311 2.046034 46 H 4.206722 4.651621 5.515656 2.616432 5.170189 47 H 3.464615 4.384484 6.608970 3.938749 5.954714 48 H 4.611941 3.473893 4.914282 3.349298 5.237761 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 4.472221 6.431050 0.000000 9 N 9.125504 11.223814 7.624215 0.000000 10 C 1.320075 1.359414 5.758730 9.913689 0.000000 11 C 2.203387 1.321590 5.648928 11.280619 2.088281 12 C 2.438424 3.602061 3.344658 9.960204 3.475176 13 C 3.300473 4.376129 2.954844 9.966035 4.273162 14 C 4.630507 5.868189 2.474301 10.036532 5.726842 15 C 5.748525 6.878821 3.183189 10.376833 6.761430 16 C 4.757607 6.437322 1.302987 8.884958 6.016508 17 C 6.085679 8.073471 2.305181 7.760000 7.403798 18 C 5.280993 7.384801 1.379656 6.861894 6.588099 19 C 8.202961 10.357224 6.481892 1.159874 9.076268 20 C 5.644342 7.871860 2.463301 5.387330 6.875239 21 C 6.529242 8.780219 3.726129 4.831154 7.722174 22 C 7.235741 9.491123 4.870855 3.508677 8.322867 23 C 7.158853 9.374354 5.079423 2.595277 8.151532 24 C 6.359242 8.526545 4.247667 3.509210 7.349694 25 C 5.550892 7.736318 2.868710 4.831923 6.671144 26 C 3.992869 4.275915 4.419943 11.306747 4.589596 27 C 4.333027 4.332493 5.186578 11.480152 4.665260 28 C 5.394839 4.862172 6.537681 12.794542 5.476156 29 C 6.088674 5.319261 7.208251 13.879743 6.153446 30 C 5.852475 5.269410 6.681494 13.745830 6.096061 31 C 4.873104 4.766365 5.350876 12.524665 5.362872 32 H 2.099297 2.151384 6.392750 9.633458 1.080848 33 H 3.231565 2.148768 6.123127 12.217215 3.147843 34 H 3.267698 5.017193 1.924283 8.128248 4.390787 35 H 5.106191 6.100802 3.316305 10.930303 6.141469 36 H 6.957918 8.971846 3.347972 7.718320 8.265225 37 H 6.895358 9.100458 4.065470 5.634847 8.113490 38 H 8.054261 10.293324 5.827586 3.491408 9.111379 39 H 6.619809 8.674230 4.887881 3.492290 7.488083 40 H 5.163261 7.234025 2.526066 5.645408 6.254051 41 H 4.126014 4.412610 4.936649 10.679042 4.472855 42 H 7.024761 6.026119 8.282950 14.882166 6.961185 43 H 6.651535 5.946526 7.440424 14.655677 6.869427 44 H 3.262824 3.968642 4.036337 10.873203 4.124956 45 H 2.522912 4.196228 2.736559 9.111568 3.756440 46 H 5.645394 6.910221 3.003360 9.653693 6.643398 47 H 6.656367 7.875493 3.487537 10.578414 7.732435 48 H 6.074998 6.861286 4.185622 11.333162 6.939194 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346112 1.553568 0.000000 14 C 4.760438 2.549177 1.563759 0.000000 15 C 5.839103 3.921333 2.560299 1.535566 0.000000 16 C 5.443406 2.968556 2.521312 1.506529 2.487444 17 C 7.222349 4.776481 4.810656 3.917215 4.683373 18 C 6.668131 4.355317 4.255899 3.668882 4.360003 19 C 10.326387 8.889498 8.887368 8.909186 9.278693 20 C 7.371042 5.317864 5.260403 4.931356 5.495994 21 C 8.339332 6.337494 6.490936 6.137275 6.787809 22 C 9.209397 7.408585 7.552758 7.333768 7.903578 23 C 9.212249 7.601613 7.586301 7.527963 7.943982 24 C 8.345371 6.778086 6.568480 6.589312 6.880976 25 C 7.382024 5.593414 5.321186 5.230015 5.569684 26 C 3.218455 2.512507 1.526267 2.538086 3.003171 27 C 3.606512 3.568029 2.533233 3.629144 3.681871 28 C 4.238259 4.702829 3.806519 4.778814 4.684276 29 C 4.540230 5.064684 4.351146 5.133760 5.125363 30 C 4.232611 4.383594 3.849144 4.427608 4.658041 31 C 3.575426 3.107990 2.563064 3.125134 3.624448 32 H 3.131960 4.461840 5.200917 6.636415 7.616015 33 H 1.080470 2.854786 3.539172 4.812958 5.838162 34 H 4.375763 2.655690 1.924398 2.487217 3.075400 35 H 4.872441 2.749658 2.166438 1.092103 2.154502 36 H 8.146797 5.734816 5.869807 4.953895 5.683090 37 H 8.577923 6.487090 6.780268 6.303034 7.067315 38 H 10.036952 8.260801 8.509067 8.263020 8.883829 39 H 8.598630 7.241205 6.913178 7.064694 7.218353 40 H 6.849959 5.128311 4.618564 4.608918 4.791350 41 H 3.913866 3.808222 2.725517 3.871006 3.832846 42 H 5.363809 6.109282 5.433999 6.185381 6.093139 43 H 4.887232 5.066632 4.698423 5.102212 5.371030 44 H 2.733387 1.090348 2.190428 2.807892 4.226707 45 H 3.308979 1.090299 2.180485 2.761747 4.198785 46 H 6.023386 4.220619 2.781672 2.169500 1.092055 47 H 6.795225 4.715314 3.510871 2.171539 1.092327 48 H 5.800531 4.242443 2.825182 2.174135 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226545 1.365987 0.000000 19 C 7.734750 6.613444 5.702026 0.000000 20 C 3.596551 2.537449 1.474650 4.227457 0.000000 21 C 4.716718 3.034781 2.503485 3.719536 1.400283 22 C 5.972728 4.411561 3.775376 2.453546 2.420856 23 C 6.316336 5.202524 4.266630 1.435403 2.792054 24 C 5.538603 4.939192 3.764778 2.453724 2.421015 25 C 4.156061 3.756497 2.486876 3.719993 1.399910 26 C 3.866773 6.243607 5.748304 10.257302 6.748874 27 C 4.882057 7.240870 6.554369 10.496545 7.363068 28 C 6.137739 8.534782 7.908438 11.832322 8.744607 29 C 6.585837 8.991876 8.551090 12.878024 9.538550 30 C 5.874474 8.215010 7.955357 12.692586 9.079438 31 C 4.528175 6.849304 6.598330 11.450001 7.746936 32 H 6.812633 8.023145 7.119026 8.891308 7.197535 33 H 5.698169 7.610616 7.193367 11.231809 8.048671 34 H 2.451798 4.194152 3.174066 7.070816 3.770918 35 H 2.120069 4.267542 4.329039 9.789541 5.698865 36 H 3.489712 1.079785 2.208804 6.611194 2.940036 37 H 4.822519 2.753729 2.729166 4.584725 2.161189 38 H 6.859223 5.077070 4.648499 2.675497 3.403644 39 H 6.180143 5.875497 4.633377 2.675762 3.403998 40 H 3.779141 4.022915 2.686650 4.593462 2.151045 41 H 4.903779 7.143057 6.282637 9.738505 6.904313 42 H 7.650991 10.059646 9.628906 13.896624 10.610428 43 H 6.518190 8.774370 8.655079 13.584454 9.854217 44 H 3.357066 5.097773 4.951660 9.785916 6.058982 45 H 2.579968 3.932684 3.509228 8.027867 4.422609 46 H 2.771775 4.805135 4.202867 8.592631 5.104070 47 H 2.697084 4.499845 4.416919 9.470513 5.612686 48 H 3.440378 5.715986 5.412838 10.251265 6.539345 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407618 1.399733 0.000000 24 C 2.789375 2.426865 1.399182 0.000000 25 C 2.414530 2.789252 2.407519 1.386091 0.000000 26 C 8.005055 9.041368 8.996787 7.903580 6.701685 27 C 8.677871 9.579888 9.336123 8.130331 7.055422 28 C 10.061090 10.963184 10.696602 9.470656 8.420196 29 C 10.817533 11.819282 11.679568 10.509122 9.377203 30 C 10.293184 11.395472 11.418385 10.342094 9.120558 31 C 8.936754 10.063499 10.146639 9.121014 7.867054 32 H 7.955642 8.388172 8.111259 7.362343 6.875269 33 H 9.045482 10.003172 10.065032 9.180529 8.133807 34 H 5.090420 5.977136 5.817086 4.708074 3.525527 35 H 6.792838 8.060905 8.385290 7.534582 6.162467 36 H 2.942827 4.262028 5.272216 5.281276 4.281086 37 H 1.084395 2.133392 3.385693 3.873534 3.402108 38 H 2.146795 1.083867 2.157698 3.408667 3.873094 39 H 3.873361 3.408776 2.157127 1.083994 2.147611 40 H 3.395845 3.872808 3.390695 2.142370 1.083573 41 H 8.237864 9.024982 8.649266 7.390667 6.417551 42 H 11.895521 12.886116 12.718379 11.528279 10.418297 43 H 11.020944 12.175385 12.281650 11.251713 9.997457 44 H 6.996005 8.147845 8.467855 7.716163 6.492535 45 H 5.340639 6.427638 6.722888 6.022744 4.850479 46 H 6.462719 7.450274 7.321063 6.161653 4.929889 47 H 6.817811 7.975850 8.119279 7.147123 5.830439 48 H 7.844771 8.947245 8.939502 7.826417 6.544115 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405787 1.385315 0.000000 29 C 2.825276 2.428942 1.384929 0.000000 30 C 2.443049 2.785966 2.380677 1.390403 0.000000 31 C 1.394913 2.378962 2.720454 2.394090 1.384305 32 H 5.559655 5.492895 6.270409 7.037681 7.090972 33 H 3.050340 3.544796 3.919818 3.901056 3.446578 34 H 3.196694 3.609215 4.993554 5.877018 5.634857 35 H 2.758799 4.040453 4.999035 5.056229 4.099996 36 H 7.297414 8.316154 9.605051 10.031859 9.210589 37 H 8.303868 9.117432 10.486291 11.128357 10.479657 38 H 10.012643 10.596019 11.980195 12.806139 12.336580 39 H 8.130538 8.172800 9.460029 10.591292 10.565921 40 H 5.897443 6.136283 7.479311 8.485254 8.319682 41 H 2.146042 1.081630 2.145998 3.402919 3.867489 42 H 3.908253 3.404942 2.147739 1.083158 2.162203 43 H 3.410154 3.868860 3.377212 2.162196 1.083386 44 H 2.752864 3.993236 4.928838 4.988139 4.059357 45 H 3.461408 4.469345 5.690299 6.121892 5.431114 46 H 3.331626 3.677341 4.769285 5.474719 5.247029 47 H 4.009992 4.742640 5.666169 5.989377 5.424988 48 H 2.668678 3.205916 3.956283 4.270153 3.874583 31 32 33 34 35 31 C 0.000000 32 H 6.399684 0.000000 33 H 2.984105 4.162753 0.000000 34 H 4.434668 5.026662 4.940711 0.000000 35 H 2.824338 7.125431 4.717733 3.490087 0.000000 36 H 7.847214 8.837785 8.539912 5.234448 5.212685 37 H 9.101032 8.414194 9.217478 5.620923 6.805530 38 H 10.989955 9.134685 10.834767 6.997876 8.927495 39 H 9.421355 7.409459 9.460446 4.994892 8.072223 40 H 7.124233 6.522519 7.561970 2.751110 5.624281 41 H 3.367031 5.155122 4.127966 3.169760 4.522832 42 H 3.386792 7.796187 4.663128 6.930454 6.063492 43 H 2.135597 7.883468 3.962090 6.556396 4.572706 44 H 2.821908 5.161050 2.695769 3.633893 2.562305 45 H 4.113918 4.605783 3.796522 2.540241 3.069659 46 H 4.258001 7.390190 6.180126 2.647578 3.061373 47 H 4.432341 8.586655 6.758147 3.888182 2.512559 48 H 3.075977 7.833838 5.640826 3.742994 2.474073 36 37 38 39 40 36 H 0.000000 37 H 2.337240 0.000000 38 H 4.727027 2.457315 0.000000 39 H 6.291552 4.957487 4.303701 0.000000 40 H 4.747224 4.298264 4.956658 2.471996 0.000000 41 H 8.218820 8.788945 10.063458 7.330636 5.453630 42 H 11.095750 12.211422 13.877483 11.569661 9.506633 43 H 9.720970 11.123724 13.084713 11.527925 9.238112 44 H 5.988303 6.999645 8.943921 8.240709 6.075337 45 H 4.838530 5.446590 7.239562 6.597228 4.560588 46 H 5.815759 6.899750 8.477097 6.383222 4.042839 47 H 5.391503 7.007627 8.909491 7.558516 5.159948 48 H 6.713592 8.126021 9.937584 8.087797 5.702032 41 42 43 44 45 41 H 0.000000 42 H 4.287945 0.000000 43 H 4.950468 2.518426 0.000000 44 H 4.476098 5.985098 4.539112 0.000000 45 H 4.538809 7.177081 6.087645 1.771859 0.000000 46 H 3.517088 6.434488 6.081471 4.762035 4.411707 47 H 4.911518 6.908726 6.005393 4.906753 4.852963 48 H 3.564251 5.171274 4.572584 4.423890 4.756400 46 47 48 46 H 0.000000 47 H 1.775943 0.000000 48 H 1.774687 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318364 0.0729984 0.0655538 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5066547414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4641989833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000675 0.000084 -0.000148 Rot= 1.000000 -0.000003 0.000020 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3659 3563. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3659 3563. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775706 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 0.000003679 0.000024412 0.000008541 2 9 0.000001461 -0.000007600 -0.000000365 3 9 0.000002528 -0.000002129 -0.000002256 4 8 -0.000008710 0.000000529 -0.000003836 5 7 -0.000024636 0.000009315 -0.000025665 6 7 0.000004560 0.000031400 -0.000016057 7 7 0.000011125 0.000002065 0.000004249 8 7 -0.000012181 -0.000011228 0.000017571 9 7 0.000037400 0.000038061 0.000008238 10 6 0.000038876 -0.000022318 0.000025563 11 6 -0.000011812 -0.000006840 0.000006504 12 6 -0.000010291 -0.000023359 0.000002335 13 6 0.000013099 0.000026710 -0.000023457 14 6 -0.000036437 -0.000032328 -0.000009270 15 6 0.000023317 0.000007298 0.000004614 16 6 0.000002537 0.000008519 -0.000016206 17 6 0.000000846 -0.000006008 -0.000019500 18 6 0.000010307 0.000005422 0.000008365 19 6 -0.000061811 -0.000088032 -0.000009099 20 6 0.000008037 0.000001154 0.000002590 21 6 -0.000004598 -0.000005871 -0.000025136 22 6 0.000030638 -0.000008917 0.000007264 23 6 0.000014454 0.000041098 -0.000000288 24 6 0.000013806 -0.000006316 0.000019282 25 6 -0.000027514 0.000010322 0.000001836 26 6 -0.000022856 0.000000096 0.000007951 27 6 -0.000003508 0.000007905 -0.000007831 28 6 0.000003806 -0.000001013 0.000011671 29 6 -0.000009431 -0.000004103 0.000004070 30 6 -0.000000885 0.000004386 -0.000008457 31 6 0.000011583 0.000003046 0.000025215 32 1 0.000006545 0.000000420 -0.000002376 33 1 -0.000007650 -0.000005740 0.000003986 34 1 0.000016690 -0.000003086 0.000009301 35 1 0.000001911 0.000004694 -0.000002903 36 1 -0.000000092 -0.000000053 -0.000003200 37 1 0.000001468 -0.000003058 -0.000003000 38 1 0.000006155 -0.000001018 -0.000006177 39 1 -0.000007098 0.000002067 0.000003795 40 1 -0.000007839 -0.000000711 0.000000593 41 1 0.000002388 -0.000004392 -0.000003324 42 1 -0.000000700 0.000002075 -0.000001311 43 1 0.000003312 0.000001517 0.000000034 44 1 0.000006691 0.000004813 -0.000004051 45 1 0.000003548 0.000002658 0.000004133 46 1 -0.000010007 -0.000004222 -0.000006191 47 1 -0.000009170 0.000001293 0.000002411 48 1 -0.000003541 0.000007066 0.000009842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088032 RMS 0.000015864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095649 RMS 0.000010116 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.13D-07 DEPred=-7.22D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 8.04D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00297 0.00390 0.00757 0.00899 Eigenvalues --- 0.01080 0.01105 0.01292 0.01583 0.01614 Eigenvalues --- 0.01773 0.01797 0.01956 0.02098 0.02099 Eigenvalues --- 0.02120 0.02159 0.02166 0.02188 0.02192 Eigenvalues --- 0.02206 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02260 0.02271 0.02277 Eigenvalues --- 0.02313 0.02380 0.02458 0.02523 0.02562 Eigenvalues --- 0.02917 0.04222 0.04424 0.04779 0.05095 Eigenvalues --- 0.05393 0.05550 0.05618 0.05727 0.05922 Eigenvalues --- 0.06903 0.08057 0.08410 0.09484 0.12649 Eigenvalues --- 0.15542 0.15661 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16098 0.16431 0.17589 Eigenvalues --- 0.18645 0.19186 0.20719 0.22016 0.22167 Eigenvalues --- 0.22431 0.22844 0.23237 0.23445 0.23668 Eigenvalues --- 0.23821 0.24498 0.24688 0.24938 0.24983 Eigenvalues --- 0.25013 0.25037 0.25192 0.25562 0.25894 Eigenvalues --- 0.26406 0.27953 0.28937 0.29542 0.30541 Eigenvalues --- 0.30898 0.32762 0.33748 0.34475 0.34505 Eigenvalues --- 0.34590 0.34642 0.34810 0.35011 0.35253 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35899 0.36045 0.36325 Eigenvalues --- 0.38361 0.40033 0.40109 0.41972 0.42597 Eigenvalues --- 0.43140 0.43505 0.44391 0.45857 0.46385 Eigenvalues --- 0.46800 0.46898 0.47006 0.47213 0.47553 Eigenvalues --- 0.47859 0.48225 0.48732 0.50365 0.52197 Eigenvalues --- 0.52794 0.53678 0.54001 0.56134 0.59855 Eigenvalues --- 0.64073 0.65204 1.27932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.72848110D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79832 0.19200 -0.00158 -0.00279 0.01405 Iteration 1 RMS(Cart)= 0.00190531 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000142 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 3.27525 -0.00001 0.00000 -0.00005 -0.00005 3.27521 R2 3.24652 0.00000 0.00001 -0.00003 -0.00003 3.24649 R3 2.55973 0.00000 0.00000 -0.00002 -0.00002 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00002 2.54168 R5 2.65426 0.00001 -0.00001 0.00006 0.00005 2.65431 R6 1.84126 0.00001 -0.00001 0.00007 0.00006 1.84131 R7 2.55559 0.00002 0.00002 -0.00006 -0.00004 2.55555 R8 2.54003 -0.00002 -0.00001 0.00000 -0.00001 2.54002 R9 2.73581 0.00001 -0.00001 0.00008 0.00007 2.73588 R10 2.49458 0.00000 0.00000 -0.00001 0.00000 2.49458 R11 2.56892 0.00001 -0.00001 0.00006 0.00005 2.56897 R12 2.49744 0.00003 0.00000 0.00002 0.00003 2.49747 R13 2.46229 0.00002 -0.00002 0.00008 0.00007 2.46236 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19184 0.00002 -0.00001 0.00005 0.00004 2.19188 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04250 R17 2.04179 0.00000 0.00001 -0.00002 -0.00001 2.04178 R18 2.93582 0.00000 -0.00003 0.00008 0.00006 2.93587 R19 2.06046 0.00000 0.00002 -0.00007 -0.00005 2.06040 R20 2.06037 0.00000 0.00001 -0.00003 -0.00002 2.06035 R21 2.95508 0.00002 -0.00007 0.00027 0.00020 2.95528 R22 2.88423 -0.00002 -0.00003 0.00003 0.00000 2.88423 R23 2.90180 -0.00001 0.00000 -0.00001 -0.00002 2.90178 R24 2.84693 0.00000 0.00000 -0.00002 -0.00002 2.84690 R25 2.06378 0.00000 0.00002 -0.00006 -0.00004 2.06373 R26 2.06369 0.00000 0.00000 0.00000 0.00000 2.06368 R27 2.06420 0.00001 0.00001 -0.00003 -0.00002 2.06418 R28 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78668 0.00001 -0.00001 0.00006 0.00005 2.78673 R32 2.71252 0.00000 0.00003 -0.00008 -0.00006 2.71246 R33 2.64615 -0.00001 -0.00002 0.00006 0.00004 2.64619 R34 2.64545 -0.00002 -0.00003 0.00007 0.00004 2.64549 R35 2.61837 0.00002 0.00001 0.00001 0.00002 2.61839 R36 2.04921 0.00000 0.00001 -0.00003 -0.00003 2.04918 R37 2.64511 -0.00002 -0.00003 0.00006 0.00003 2.64514 R38 2.04821 -0.00001 0.00000 -0.00002 -0.00001 2.04820 R39 2.64407 -0.00001 -0.00001 0.00003 0.00002 2.64409 R40 2.61933 0.00002 0.00001 0.00001 0.00002 2.61935 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 2.63380 0.00000 0.00000 0.00002 0.00001 2.63382 R44 2.63600 -0.00002 0.00000 -0.00004 -0.00003 2.63597 R45 2.61787 -0.00001 -0.00001 0.00001 0.00000 2.61786 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61714 0.00000 -0.00001 0.00004 0.00003 2.61717 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 2.61596 0.00001 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 -0.00002 -0.00001 2.04729 A1 1.56338 0.00000 0.00000 -0.00001 -0.00001 1.56337 A2 1.86020 0.00003 -0.00001 0.00019 0.00018 1.86039 A3 1.91283 -0.00002 -0.00003 0.00006 0.00003 1.91287 A4 2.11316 0.00001 0.00001 0.00000 0.00001 2.11317 A5 2.25533 0.00001 0.00001 -0.00003 -0.00002 2.25530 A6 1.78837 0.00003 0.00003 -0.00004 -0.00001 1.78836 A7 1.78572 0.00001 0.00002 -0.00006 -0.00004 1.78568 A8 1.95760 0.00001 0.00002 -0.00004 -0.00002 1.95758 A9 2.00892 -0.00003 -0.00003 0.00005 0.00002 2.00894 A10 2.12272 0.00002 0.00002 -0.00004 -0.00002 2.12270 A11 2.15152 0.00001 0.00000 0.00000 0.00000 2.15152 A12 1.92891 0.00000 0.00000 -0.00001 0.00000 1.92891 A13 2.14447 -0.00001 0.00002 -0.00012 -0.00010 2.14437 A14 2.20978 0.00001 -0.00002 0.00012 0.00010 2.20988 A15 1.95442 0.00001 0.00003 -0.00008 -0.00005 1.95437 A16 1.90060 -0.00001 0.00000 -0.00009 -0.00009 1.90051 A17 1.86042 0.00000 -0.00005 0.00019 0.00014 1.86056 A18 1.93146 0.00000 -0.00001 0.00002 0.00001 1.93147 A19 1.91783 0.00000 -0.00001 0.00007 0.00006 1.91789 A20 1.89699 0.00000 0.00004 -0.00011 -0.00007 1.89692 A21 1.91344 0.00000 0.00000 -0.00001 -0.00001 1.91343 A22 1.92949 0.00001 0.00000 0.00010 0.00010 1.92959 A23 1.86968 0.00000 -0.00002 0.00011 0.00009 1.86977 A24 1.91496 0.00000 -0.00001 0.00001 0.00000 1.91496 A25 1.90814 0.00000 0.00005 -0.00019 -0.00014 1.90800 A26 1.92755 -0.00001 -0.00001 -0.00002 -0.00004 1.92751 A27 1.94418 0.00000 0.00002 -0.00001 0.00001 1.94419 A28 1.92677 0.00001 0.00005 -0.00018 -0.00013 1.92664 A29 1.88494 -0.00001 -0.00006 0.00010 0.00004 1.88498 A30 1.91466 0.00000 -0.00006 0.00027 0.00021 1.91487 A31 1.90218 0.00000 0.00002 -0.00009 -0.00006 1.90212 A32 1.88992 0.00000 0.00003 -0.00010 -0.00007 1.88986 A33 1.92275 0.00002 -0.00002 0.00019 0.00017 1.92292 A34 1.92528 -0.00001 0.00002 -0.00011 -0.00009 1.92520 A35 1.92892 -0.00001 0.00001 -0.00012 -0.00011 1.92881 A36 1.89864 0.00000 0.00000 0.00001 0.00000 1.89864 A37 1.89672 0.00000 -0.00001 0.00005 0.00004 1.89676 A38 1.89079 0.00001 0.00000 -0.00002 -0.00002 1.89077 A39 1.98479 -0.00001 -0.00001 0.00003 0.00002 1.98481 A40 2.14652 -0.00002 -0.00004 0.00011 0.00008 2.14660 A41 2.15178 0.00003 0.00004 -0.00014 -0.00010 2.15168 A42 1.92590 0.00001 0.00000 0.00004 0.00004 1.92594 A43 2.10973 -0.00001 0.00001 -0.00008 -0.00007 2.10966 A44 2.24734 0.00000 -0.00001 0.00004 0.00003 2.24737 A45 1.99299 -0.00001 -0.00001 -0.00001 -0.00002 1.99297 A46 2.08176 0.00001 0.00001 0.00001 0.00002 2.08177 A47 2.20839 0.00000 0.00001 0.00000 0.00001 2.20840 A48 2.11327 0.00001 0.00001 0.00001 0.00002 2.11328 A49 2.09044 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07948 -0.00001 -0.00001 0.00000 -0.00001 2.07947 A51 2.10625 0.00001 0.00001 0.00000 0.00001 2.10626 A52 2.10033 -0.00001 -0.00002 0.00005 0.00003 2.10035 A53 2.07646 0.00000 0.00001 -0.00004 -0.00003 2.07643 A54 2.08789 0.00000 0.00002 -0.00005 -0.00003 2.08785 A55 2.09914 0.00000 0.00002 -0.00004 -0.00003 2.09912 A56 2.09612 -0.00001 -0.00003 0.00009 0.00006 2.09618 A57 2.09183 0.00000 0.00001 -0.00005 -0.00003 2.09180 A58 2.09275 0.00001 0.00002 -0.00005 -0.00003 2.09272 A59 2.09860 -0.00001 -0.00004 0.00010 0.00006 2.09866 A60 2.08780 0.00000 0.00003 -0.00008 -0.00005 2.08774 A61 2.09582 0.00000 -0.00003 0.00010 0.00006 2.09588 A62 2.09956 0.00000 0.00001 -0.00002 -0.00001 2.09955 A63 2.10631 0.00001 0.00000 0.00003 0.00003 2.10634 A64 2.08536 -0.00001 -0.00001 0.00001 0.00000 2.08536 A65 2.09149 0.00000 0.00002 -0.00004 -0.00003 2.09147 A66 2.09929 0.00000 -0.00001 0.00004 0.00003 2.09932 A67 2.13975 -0.00001 0.00000 -0.00001 -0.00001 2.13974 A68 2.04373 0.00001 0.00001 -0.00004 -0.00002 2.04371 A69 2.09302 0.00000 -0.00001 0.00003 0.00002 2.09304 A70 2.08886 0.00000 0.00000 0.00002 0.00002 2.08887 A71 2.10130 0.00000 0.00001 -0.00005 -0.00004 2.10126 A72 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06881 A73 2.07605 0.00000 -0.00001 0.00006 0.00004 2.07609 A74 2.13832 0.00000 0.00001 -0.00005 -0.00003 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0.00000 -0.00010 0.00036 0.00026 1.02330 D46 -3.12845 0.00001 -0.00013 0.00057 0.00044 -3.12801 D47 -1.06525 0.00000 -0.00011 0.00041 0.00031 -1.06494 D48 -0.02839 0.00000 -0.00012 -0.00008 -0.00021 -0.02860 D49 -3.13839 0.00000 -0.00010 -0.00012 -0.00022 -3.13861 D50 2.04379 0.00000 -0.00011 -0.00014 -0.00025 2.04354 D51 -1.06621 0.00000 -0.00009 -0.00018 -0.00026 -1.06647 D52 -2.13073 -0.00001 -0.00010 -0.00026 -0.00036 -2.13109 D53 1.04246 -0.00001 -0.00008 -0.00030 -0.00038 1.04209 D54 1.00683 0.00001 -0.00006 0.00042 0.00036 1.00719 D55 3.10318 0.00001 -0.00006 0.00048 0.00042 3.10360 D56 -1.08946 0.00000 -0.00004 0.00031 0.00027 -1.08919 D57 -1.13185 0.00000 -0.00009 0.00047 0.00038 -1.13147 D58 0.96450 0.00000 -0.00010 0.00054 0.00044 0.96494 D59 3.05504 -0.00001 -0.00007 0.00036 0.00029 3.05533 D60 3.08486 0.00000 -0.00010 0.00048 0.00038 3.08524 D61 -1.10197 0.00000 -0.00011 0.00055 0.00043 -1.10154 D62 0.98857 -0.00001 -0.00009 0.00037 0.00028 0.98885 D63 2.37230 -0.00001 0.00016 -0.00158 -0.00142 2.37087 D64 -0.78532 -0.00001 0.00026 -0.00176 -0.00150 -0.78682 D65 -1.76190 0.00000 0.00017 -0.00153 -0.00136 -1.76326 D66 1.36367 0.00000 0.00028 -0.00172 -0.00144 1.36223 D67 0.31215 0.00000 0.00018 -0.00154 -0.00136 0.31079 D68 -2.84547 0.00000 0.00029 -0.00172 -0.00143 -2.84690 D69 -0.01452 -0.00001 -0.00028 0.00045 0.00017 -0.01435 D70 3.13764 0.00000 -0.00015 0.00023 0.00009 3.13773 D71 3.10458 0.00000 -0.00004 0.00000 -0.00004 3.10454 D72 -0.02644 0.00000 0.00009 -0.00022 -0.00013 -0.02657 D73 2.83049 0.00001 -0.00004 0.00057 0.00054 2.83103 D74 -0.30879 0.00000 -0.00006 0.00060 0.00054 -0.30825 D75 -0.32215 0.00000 -0.00018 0.00080 0.00062 -0.32153 D76 2.82175 0.00000 -0.00019 0.00082 0.00063 2.82238 D77 3.13265 0.00000 -0.00002 0.00009 0.00008 3.13273 D78 -0.02745 0.00000 -0.00004 0.00018 0.00014 -0.02731 D79 -0.01124 0.00000 0.00000 0.00007 0.00007 -0.01116 D80 3.11185 0.00000 -0.00002 0.00016 0.00013 3.11199 D81 -3.13633 0.00000 0.00002 -0.00009 -0.00007 -3.13639 D82 -0.00129 0.00000 0.00003 -0.00013 -0.00010 -0.00139 D83 0.00753 0.00000 0.00000 -0.00007 -0.00006 0.00747 D84 -3.14062 0.00000 0.00001 -0.00011 -0.00010 -3.14071 D85 0.00735 0.00000 -0.00001 -0.00005 -0.00006 0.00729 D86 3.13924 0.00000 -0.00001 0.00003 0.00002 3.13926 D87 -3.11598 0.00000 0.00001 -0.00013 -0.00012 -3.11611 D88 0.01590 0.00000 0.00001 -0.00005 -0.00004 0.01586 D89 3.13784 0.00000 0.00003 0.00009 0.00012 3.13796 D90 0.00031 0.00000 0.00002 0.00002 0.00004 0.00036 D91 0.00594 0.00000 0.00003 0.00001 0.00003 0.00597 D92 -3.13159 0.00000 0.00002 -0.00006 -0.00004 -3.13163 D93 -3.14149 0.00000 -0.00002 -0.00008 -0.00010 -3.14159 D94 0.00331 0.00000 -0.00002 -0.00003 -0.00005 0.00326 D95 -0.00396 0.00000 -0.00001 -0.00002 -0.00003 -0.00399 D96 3.14083 0.00000 -0.00001 0.00004 0.00003 3.14086 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D98 -3.13503 0.00000 -0.00001 0.00008 0.00007 -3.13496 D99 3.13836 0.00000 0.00000 -0.00002 -0.00001 3.13835 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D101 -3.10985 0.00000 0.00002 -0.00001 0.00001 -3.10985 D102 0.02715 0.00000 -0.00002 0.00014 0.00012 0.02727 D103 0.00184 0.00000 -0.00001 0.00003 0.00002 0.00186 D104 3.13884 0.00000 -0.00005 0.00018 0.00014 3.13898 D105 -0.02185 -0.00001 -0.00002 -0.00014 -0.00016 -0.02201 D106 3.10890 0.00000 -0.00001 0.00006 0.00005 3.10895 D107 -3.13279 0.00000 0.00000 -0.00018 -0.00018 -3.13297 D108 -0.00204 0.00000 0.00001 0.00002 0.00003 -0.00201 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00044 0.00000 0.00000 -0.00009 -0.00008 -0.00052 D111 0.00214 0.00000 0.00004 -0.00016 -0.00012 0.00202 D112 -3.13741 0.00000 0.00004 -0.00024 -0.00020 -3.13760 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00068 D115 -0.00089 0.00000 -0.00001 0.00009 0.00009 -0.00080 D116 3.14025 0.00000 0.00000 0.00005 0.00005 3.14030 D117 0.00073 0.00000 0.00001 -0.00004 -0.00003 0.00069 D118 3.14120 0.00000 0.00001 -0.00002 -0.00001 3.14118 D119 -3.14041 0.00000 0.00001 0.00000 0.00000 -3.14041 D120 0.00006 0.00000 0.00001 0.00002 0.00002 0.00008 D121 3.13170 0.00000 0.00000 0.00018 0.00018 3.13188 D122 0.00076 0.00000 -0.00001 -0.00001 -0.00002 0.00073 D123 -0.00880 0.00000 0.00000 0.00016 0.00016 -0.00864 D124 -3.13974 0.00000 -0.00001 -0.00003 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009566 0.000006 NO RMS Displacement 0.001906 0.000004 NO Predicted change in Energy=-2.354000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993482 7.926460 6.677275 2 9 0 -2.005857 10.812612 2.835990 3 9 0 2.413214 9.468286 0.000941 4 8 0 1.073049 8.392859 4.472472 5 7 0 1.117468 11.170279 5.083761 6 7 0 2.153471 10.907321 5.912236 7 7 0 2.697769 12.553206 4.460273 8 7 0 -0.511698 7.358092 6.486398 9 7 0 3.790887 4.283742 11.978361 10 6 0 3.071924 11.761109 5.499825 11 6 0 1.462009 12.146901 4.226929 12 6 0 -0.104321 10.396089 5.146051 13 6 0 -0.064173 9.168872 4.194216 14 6 0 -1.365382 8.319934 4.372630 15 6 0 -1.374771 7.105091 3.433478 16 6 0 -1.499845 7.859328 5.800690 17 6 0 -2.209742 7.234454 8.040471 18 6 0 -0.891345 7.006332 7.765293 19 6 0 2.997753 4.744205 11.268245 20 6 0 0.109340 6.428249 8.681325 21 6 0 -0.108613 6.398147 10.064236 22 6 0 0.832700 5.843505 10.916390 23 6 0 2.017311 5.315893 10.389494 24 6 0 2.250996 5.348155 9.010334 25 6 0 1.300184 5.901610 8.167174 26 6 0 0.063281 9.652259 2.752138 27 6 0 1.188765 9.324898 1.998029 28 6 0 1.314315 9.798984 0.702431 29 6 0 0.354309 10.599770 0.106444 30 6 0 -0.774214 10.932466 0.847347 31 6 0 -0.898144 10.457807 2.141820 32 1 0 4.043719 11.818739 5.969422 33 1 0 0.790893 12.526528 3.470034 34 1 0 0.903359 7.944786 5.320914 35 1 0 -2.219662 8.958012 4.136622 36 1 0 -2.758359 7.020389 8.945527 37 1 0 -1.011730 6.825336 10.485866 38 1 0 0.658151 5.825656 11.985953 39 1 0 3.169580 4.939440 8.605135 40 1 0 1.474855 5.922821 7.097991 41 1 0 1.961738 8.704443 2.431031 42 1 0 0.486921 10.953159 -0.908828 43 1 0 -1.557304 11.555892 0.432835 44 1 0 -0.946087 11.044763 4.902233 45 1 0 -0.208792 10.061457 6.178446 46 1 0 -0.496049 6.482418 3.614326 47 1 0 -2.271788 6.504364 3.599731 48 1 0 -1.365966 7.427890 2.390025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905175 0.000000 3 F 8.728288 5.419677 0.000000 4 O 4.649232 4.244166 4.790321 0.000000 5 N 5.473715 3.864655 5.514599 2.844242 0.000000 6 N 5.996827 5.174193 6.089475 3.092370 1.352339 7 N 7.662389 5.271818 5.429857 4.466358 2.190565 8 N 2.553180 5.243253 7.420861 2.763705 4.376568 9 N 9.348720 12.641651 13.123874 8.978299 10.104804 10 C 7.271868 5.812015 5.994052 4.049205 2.083768 11 C 6.608155 3.967510 5.093010 3.782118 1.344120 12 C 4.097678 3.020880 5.802668 2.419264 1.447763 13 C 4.036089 2.883886 4.879616 1.404598 2.488613 14 C 2.849020 2.997485 5.891364 2.441564 3.846391 15 C 3.717134 3.808014 5.631681 2.954602 5.045833 16 C 1.733164 4.215137 7.178988 2.944249 4.280971 17 C 1.717971 6.319130 9.539170 4.984900 5.941647 18 C 2.539566 6.326763 8.790137 4.077251 5.344567 19 C 8.191376 11.531028 12.231549 7.949823 9.114700 20 C 3.986020 7.606881 9.481494 4.743719 6.037023 21 C 4.704223 8.679549 10.819209 6.053348 7.005830 22 C 6.078525 9.901631 11.609655 6.934050 7.904124 23 C 6.760449 10.171294 11.194693 6.735763 7.952003 24 C 6.292485 9.279203 9.908126 5.590167 7.113367 25 C 4.975478 7.966767 8.980389 4.461921 6.107348 26 C 5.265822 2.373770 3.622860 2.359082 2.975258 27 C 6.429786 3.622303 2.346955 2.646688 3.596144 28 C 7.600146 4.074685 1.345001 4.030956 4.595134 29 C 7.844113 3.614707 2.351697 4.944618 5.067699 30 C 6.924541 2.342223 3.608313 4.796198 4.645666 31 C 5.600759 1.354543 4.065416 3.685315 3.636664 32 H 8.072985 6.886804 6.618607 4.775185 3.125355 33 H 6.765242 3.340858 4.900957 4.262829 2.133114 34 H 4.126186 4.781507 5.736099 0.974381 3.241279 35 H 2.849177 2.275280 6.231194 3.357699 4.114320 36 H 2.453817 7.230053 10.618050 6.047445 6.867086 37 H 4.432289 8.683736 11.342358 6.554719 7.252224 38 H 6.777157 10.755858 12.648696 7.950790 8.741637 39 H 7.114932 9.724316 9.752676 5.779312 7.445441 40 H 4.915039 7.361391 7.988677 3.627104 5.632110 41 H 6.571914 4.511118 2.587011 2.248185 3.718887 42 H 8.878235 4.500817 2.596754 5.988078 6.029582 43 H 7.363993 2.555155 4.506622 5.765605 5.379053 44 H 4.131152 2.333745 6.147589 3.360684 2.075323 45 H 3.544226 3.868552 6.737087 2.708816 2.046164 46 H 4.207622 4.651441 5.516862 2.616920 5.170949 47 H 3.466190 4.383494 6.609490 3.939039 5.954844 48 H 4.612796 3.473426 4.914584 3.349111 5.237283 6 7 8 9 10 6 N 0.000000 7 N 2.261282 0.000000 8 N 4.475468 6.433900 0.000000 9 N 9.129666 11.229452 7.624009 0.000000 10 C 1.320073 1.359440 5.762138 9.919645 0.000000 11 C 2.203392 1.321604 5.650966 11.284398 2.088283 12 C 2.438446 3.602104 3.345432 9.960616 3.475193 13 C 3.300264 4.376394 2.955216 9.965886 4.273103 14 C 4.631122 5.868345 2.474254 10.036189 5.727298 15 C 5.748885 6.879087 3.182644 10.375888 6.761759 16 C 4.759141 6.438104 1.303023 8.884834 6.017931 17 C 6.087443 8.074070 2.305164 7.760234 7.405503 18 C 5.284169 7.387335 1.379652 6.861904 6.591491 19 C 8.208754 10.364313 6.481876 1.159893 9.083894 20 C 5.648753 7.876062 2.463331 5.387313 6.880280 21 C 6.533665 8.784357 3.726244 4.831219 7.727291 22 C 7.240734 9.496316 4.870955 3.508776 8.328946 23 C 7.164387 9.380692 5.079431 2.595266 8.158547 24 C 6.364908 8.533196 4.247655 3.509049 7.356873 25 C 5.556077 7.741969 2.868669 4.831795 6.677391 26 C 3.991278 4.274781 4.420238 11.306600 4.587915 27 C 4.330789 4.331479 5.187037 11.480040 4.663045 28 C 5.392093 4.860150 6.538085 12.794448 5.473035 29 C 6.085951 5.316347 7.208485 13.879650 6.150016 30 C 5.850220 5.266374 6.681614 13.745732 6.093026 31 C 4.871391 4.764085 5.350975 12.524520 5.360618 32 H 2.099284 2.151408 6.396598 9.640925 1.080847 33 H 3.231532 2.148828 6.124371 12.220274 3.147859 34 H 3.269412 5.019776 1.924824 8.127894 4.393063 35 H 5.106555 6.100106 3.316374 10.930158 6.141380 36 H 6.959538 8.972118 3.347962 7.718804 8.266770 37 H 6.899217 9.103661 4.065662 5.634924 8.117801 38 H 8.059115 10.298341 5.827693 3.491646 9.117333 39 H 6.625691 8.681700 4.887814 3.492079 7.495843 40 H 5.168344 7.239826 2.525954 5.645227 6.260222 41 H 4.124103 4.412771 4.937261 10.678946 4.471378 42 H 7.021852 6.022893 8.283183 14.882102 6.957432 43 H 6.649385 5.943108 7.440459 14.655595 6.866312 44 H 3.262860 3.968427 4.036065 10.872990 4.124885 45 H 2.523220 4.196311 2.737657 9.111445 3.756653 46 H 5.646248 6.911625 3.002640 9.652413 6.644555 47 H 6.657074 7.875628 3.487064 10.577742 7.732980 48 H 6.074442 6.860666 4.185083 11.332034 6.938480 11 12 13 14 15 11 C 0.000000 12 C 2.522601 0.000000 13 C 3.346485 1.553597 0.000000 14 C 4.760362 2.549290 1.563865 0.000000 15 C 5.839240 3.921430 2.560386 1.535557 0.000000 16 C 5.443582 2.968366 2.521273 1.506517 2.487610 17 C 7.221979 4.775604 4.810313 3.917176 4.683833 18 C 6.669613 4.355489 4.255982 3.668845 4.359825 19 C 10.331435 8.890889 8.887911 8.909113 9.277732 20 C 7.373896 5.318606 5.260729 4.931342 5.495507 21 C 8.342012 6.338146 6.491227 6.137354 6.787479 22 C 9.212910 7.409510 7.553150 7.333830 7.903068 23 C 9.216737 7.602855 7.586797 7.527917 7.943148 24 C 8.350234 6.779516 6.569085 6.589231 6.879995 25 C 7.386161 5.594654 5.321735 5.229924 5.568808 26 C 3.217870 2.512408 1.526269 2.538142 3.003378 27 C 3.606433 3.567851 2.533265 3.629373 3.682359 28 C 4.237525 4.702640 3.806551 4.778988 4.684748 29 C 4.538614 5.064530 4.351146 5.133745 5.125588 30 C 4.230499 4.383527 3.849149 4.427462 4.658062 31 C 3.573659 3.107952 2.563043 3.124952 3.624397 32 H 3.131965 4.461851 5.200763 6.637000 7.616398 33 H 1.080464 2.854682 3.539693 4.812446 5.838100 34 H 4.377975 2.656103 1.924566 2.487401 3.075284 35 H 4.871536 2.749851 2.166544 1.092079 2.154430 36 H 8.146030 5.733698 5.869376 4.953846 5.683676 37 H 8.579786 6.487472 6.780478 6.303217 7.067265 38 H 10.040258 8.261627 8.509407 8.263098 8.883386 39 H 8.604184 7.242838 6.913860 7.064539 7.217146 40 H 6.854366 5.129717 4.619239 4.608763 4.790280 41 H 3.914780 3.808097 2.725588 3.871355 3.833421 42 H 5.362072 6.109129 5.434008 6.185362 6.093369 43 H 4.884740 5.066626 4.698434 5.101984 5.370921 44 H 2.733069 1.090319 2.190440 2.807309 4.226348 45 H 3.308938 1.090290 2.180549 2.762531 4.199339 46 H 6.024586 4.220954 2.782054 2.169615 1.092053 47 H 6.795060 4.715352 3.510923 2.171460 1.092316 48 H 5.800062 4.242362 2.825029 2.174043 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226554 1.365991 0.000000 19 C 7.734762 6.613461 5.702015 0.000000 20 C 3.596599 2.537480 1.474675 4.227421 0.000000 21 C 4.716821 3.034762 2.503537 3.719499 1.400304 22 C 5.972830 4.411588 3.775435 2.453511 2.420886 23 C 6.316374 5.202573 4.266649 1.435373 2.792047 24 C 5.538647 4.939326 3.764836 2.453684 2.421062 25 C 4.156088 3.756608 2.486910 3.719942 1.399931 26 C 3.866734 6.243306 5.748388 10.257885 6.749194 27 C 4.882289 7.240919 6.554689 10.497242 7.363571 28 C 6.137916 8.534789 7.908721 11.833055 8.745088 29 C 6.585768 8.991579 8.551165 12.878713 9.538878 30 C 5.874208 8.214442 7.955264 12.693204 9.079639 31 C 4.527854 6.848676 6.598195 11.450541 7.747095 32 H 6.814435 8.025627 7.123151 8.900596 7.203551 33 H 5.697560 7.609122 7.193868 11.235964 8.050533 34 H 2.452117 4.194276 3.174374 7.071135 3.771301 35 H 2.119992 4.267409 4.329057 9.789670 5.698972 36 H 3.489653 1.079783 2.208821 6.611267 2.940091 37 H 4.822683 2.753647 2.729243 4.584667 2.161214 38 H 6.859318 5.077041 4.648537 2.675515 3.403656 39 H 6.180145 5.875631 4.633410 2.675780 3.404030 40 H 3.779139 4.023047 2.686670 4.593405 2.151054 41 H 4.904221 7.143384 6.283154 9.739259 6.904970 42 H 7.650926 10.059359 9.628990 13.897356 10.610769 43 H 6.517802 8.773631 8.654879 13.585055 9.854339 44 H 3.355722 5.095470 4.950660 9.786574 6.058686 45 H 2.580483 3.932287 3.509665 8.028770 4.423326 46 H 2.771944 4.805524 4.202532 8.591305 5.103324 47 H 2.697414 4.500784 4.416957 9.469548 5.612323 48 H 3.440450 5.716372 5.412623 10.250220 6.538828 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407617 1.399749 0.000000 24 C 2.789435 2.426929 1.399190 0.000000 25 C 2.414560 2.789283 2.407497 1.386100 0.000000 26 C 8.005346 9.041771 8.997306 7.904203 6.702232 27 C 8.678292 9.580398 9.336771 8.131128 7.056179 28 C 10.061501 10.963700 10.697266 9.471457 8.420933 29 C 10.817835 11.819723 11.680156 10.509812 9.377780 30 C 10.293401 11.395846 11.418891 10.342668 9.120993 31 C 8.936938 10.063830 10.147082 9.121519 7.867431 32 H 7.961920 8.395627 8.119752 7.370852 6.882551 33 H 9.047080 10.005636 10.068579 9.184545 8.137078 34 H 5.090705 5.977434 5.817428 4.708549 3.526079 35 H 6.793088 8.061161 8.385427 7.534648 6.162488 36 H 2.942763 4.262049 5.272322 5.281497 4.281270 37 H 1.084381 2.133369 3.385675 3.873582 3.402138 38 H 2.146781 1.083859 2.157743 3.408735 3.873118 39 H 3.873416 3.408847 2.157169 1.083988 2.147609 40 H 3.395867 3.872831 3.390665 2.142356 1.083565 41 H 8.238396 9.025575 8.650000 7.391587 6.418479 42 H 11.895837 12.886578 12.718999 11.528998 10.418895 43 H 11.021112 12.175730 12.282121 11.252227 9.997806 44 H 6.995619 8.147837 8.468277 7.716812 6.492888 45 H 5.341277 6.428369 6.723752 6.023733 4.851430 46 H 6.462086 7.449424 7.319882 6.160334 4.928714 47 H 6.817657 7.975468 8.118481 7.146119 5.829566 48 H 7.844414 8.946693 8.938602 7.825356 6.543191 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405808 1.385314 0.000000 29 C 2.825274 2.428932 1.384945 0.000000 30 C 2.443063 2.785970 2.380701 1.390391 0.000000 31 C 1.394895 2.378938 2.720453 2.394065 1.384312 32 H 5.557738 5.490170 6.266598 7.033644 7.087568 33 H 3.050609 3.546200 3.920854 3.900864 3.445153 34 H 3.196843 3.609395 4.993728 5.877167 5.635005 35 H 2.758732 4.040490 4.998990 5.055990 4.099648 36 H 7.297017 8.316146 9.604994 10.031454 9.209870 37 H 8.304077 9.117750 10.486595 11.128559 10.479789 38 H 10.012996 10.596455 11.980641 12.806530 12.336925 39 H 8.131256 8.173721 9.460967 10.592112 10.566605 40 H 5.898109 6.137230 7.480214 8.485942 8.320181 41 H 2.146067 1.081639 2.145981 3.402911 3.867503 42 H 3.908258 3.404943 2.147756 1.083165 2.162184 43 H 3.410173 3.868857 3.377218 2.162166 1.083379 44 H 2.753325 3.993736 4.929474 4.988851 4.060080 45 H 3.461366 4.468956 5.689946 6.121770 5.431296 46 H 3.332283 3.678411 4.770342 5.475484 5.247521 47 H 4.010013 4.743025 5.666481 5.989306 5.424613 48 H 2.668649 3.206080 3.956510 4.270235 3.874542 31 32 33 34 35 31 C 0.000000 32 H 6.397240 0.000000 33 H 2.982718 4.162786 0.000000 34 H 4.434786 5.028910 4.942749 0.000000 35 H 2.824009 7.125508 4.716151 3.490334 0.000000 36 H 7.846443 8.840228 8.537903 5.234549 5.212499 37 H 9.101145 8.419614 9.218185 5.621162 6.805902 38 H 10.990260 9.142087 10.836982 6.998112 8.927791 39 H 9.421952 7.418615 9.465269 4.995395 8.072203 40 H 7.124665 6.529516 7.565634 2.751900 5.624193 41 H 3.367024 5.153028 4.130223 3.169964 4.522991 42 H 3.386773 7.791686 4.662866 6.930615 6.063231 43 H 2.135629 7.879997 3.959891 6.556543 4.572278 44 H 2.822533 5.161017 2.695166 3.633951 2.561773 45 H 4.114201 4.606038 3.796240 2.540184 3.070868 46 H 4.258364 7.391366 6.181286 2.647509 3.061405 47 H 4.431942 8.587413 6.757462 3.888296 2.512242 48 H 3.075851 7.833029 5.640440 3.742610 2.473999 36 37 38 39 40 36 H 0.000000 37 H 2.336965 0.000000 38 H 4.726956 2.457259 0.000000 39 H 6.291794 4.957530 4.303787 0.000000 40 H 4.747436 4.298294 4.956674 2.471965 0.000000 41 H 8.219125 8.789364 10.063960 7.331690 5.454814 42 H 11.095352 12.211631 13.877895 11.570521 9.507338 43 H 9.720043 11.123814 13.085043 11.528544 9.238494 44 H 5.985662 6.998917 8.943811 8.241673 6.075904 45 H 4.837884 5.447114 7.240216 6.598278 4.561638 46 H 5.816285 6.899390 8.476299 6.381676 4.041477 47 H 5.392641 7.007826 8.909203 7.557218 5.158814 48 H 6.714121 8.125958 9.937104 8.086480 5.700916 41 42 43 44 45 41 H 0.000000 42 H 4.287945 0.000000 43 H 4.950475 2.518373 0.000000 44 H 4.476537 5.985844 4.539862 0.000000 45 H 4.538261 7.176949 6.088010 1.771783 0.000000 46 H 3.518280 6.435268 6.081799 4.761957 4.412114 47 H 4.912123 6.908643 6.004802 4.906039 4.853724 48 H 3.564391 5.171377 4.572482 4.423715 4.756770 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774707 1.771102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318623 0.0729767 0.0655475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4557363948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4132788533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000953 0.000426 -0.000207 Rot= 1.000000 -0.000006 -0.000005 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1332 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775699 A.U. after 8 cycles NFock= 8 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 0.000008718 0.000037742 0.000012253 2 9 -0.000002663 0.000017319 0.000000536 3 9 -0.000008773 0.000003114 -0.000000405 4 8 -0.000033750 -0.000009656 0.000004808 5 7 -0.000065401 0.000010188 0.000013910 6 7 0.000029693 0.000014459 -0.000029428 7 7 -0.000005534 -0.000021021 0.000013234 8 7 -0.000024062 0.000015204 0.000003046 9 7 -0.000058154 -0.000059072 -0.000021828 10 6 0.000039489 0.000003377 0.000024297 11 6 0.000005391 -0.000013717 0.000010078 12 6 0.000015277 -0.000033443 -0.000022057 13 6 -0.000020867 0.000032065 -0.000005339 14 6 0.000015130 -0.000014934 0.000010060 15 6 0.000017650 0.000015327 0.000017075 16 6 0.000038317 -0.000044614 -0.000023795 17 6 -0.000011314 -0.000026372 -0.000012096 18 6 0.000015489 0.000012682 0.000013868 19 6 0.000112062 0.000106729 0.000035772 20 6 0.000012102 -0.000002291 0.000005168 21 6 0.000015281 -0.000002800 -0.000036952 22 6 0.000023053 -0.000018186 -0.000029607 23 6 -0.000049419 -0.000052117 0.000000380 24 6 -0.000020905 -0.000005286 0.000024450 25 6 -0.000032520 0.000021646 0.000012336 26 6 -0.000004498 -0.000026191 -0.000001474 27 6 0.000003019 -0.000000846 -0.000001779 28 6 -0.000006834 -0.000002476 0.000012572 29 6 0.000013936 -0.000000328 -0.000007324 30 6 0.000004610 -0.000002388 0.000001984 31 6 -0.000005123 -0.000008738 0.000018884 32 1 0.000007194 0.000003778 -0.000002741 33 1 -0.000000685 0.000001608 -0.000005976 34 1 -0.000000370 0.000019911 -0.000025957 35 1 0.000003811 0.000014141 -0.000008748 36 1 0.000001353 -0.000000743 0.000000754 37 1 -0.000004070 0.000005663 -0.000002054 38 1 0.000009069 -0.000006582 -0.000001254 39 1 -0.000004908 -0.000003191 0.000007276 40 1 -0.000007538 0.000005380 -0.000005570 41 1 -0.000000187 0.000002973 0.000000346 42 1 -0.000000248 -0.000000049 0.000002830 43 1 -0.000002292 0.000002201 0.000001722 44 1 -0.000011869 0.000018113 -0.000018526 45 1 0.000011768 -0.000005952 0.000010565 46 1 -0.000007140 0.000003134 -0.000002431 47 1 -0.000013142 -0.000008195 0.000003496 48 1 -0.000000147 0.000002433 0.000003639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112062 RMS 0.000022528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000136387 RMS 0.000014158 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= 6.59D-08 DEPred=-2.35D-07 R=-2.80D-01 Trust test=-2.80D-01 RLast= 7.11D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00188 0.00296 0.00341 0.00733 0.00901 Eigenvalues --- 0.01077 0.01103 0.01297 0.01615 0.01638 Eigenvalues --- 0.01797 0.01857 0.01989 0.02093 0.02104 Eigenvalues --- 0.02155 0.02163 0.02183 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02380 0.02456 0.02504 0.02541 0.02906 Eigenvalues --- 0.03490 0.04417 0.04660 0.05079 0.05343 Eigenvalues --- 0.05532 0.05612 0.05717 0.05904 0.06300 Eigenvalues --- 0.06913 0.08207 0.08433 0.09487 0.12635 Eigenvalues --- 0.15127 0.15659 0.15949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16025 0.16136 0.16479 0.17498 Eigenvalues --- 0.18668 0.19138 0.20552 0.22014 0.22352 Eigenvalues --- 0.22495 0.22838 0.23226 0.23464 0.23683 Eigenvalues --- 0.23936 0.24494 0.24743 0.24941 0.24978 Eigenvalues --- 0.25017 0.25036 0.25213 0.25749 0.25893 Eigenvalues --- 0.26426 0.28092 0.28930 0.29644 0.30592 Eigenvalues --- 0.31065 0.32748 0.33768 0.34503 0.34581 Eigenvalues --- 0.34604 0.34676 0.34875 0.35022 0.35264 Eigenvalues --- 0.35382 0.35502 0.35540 0.35562 0.35566 Eigenvalues --- 0.35607 0.35794 0.35902 0.36047 0.36406 Eigenvalues --- 0.38007 0.40118 0.40169 0.41990 0.42597 Eigenvalues --- 0.43173 0.43512 0.44586 0.45856 0.46469 Eigenvalues --- 0.46803 0.46960 0.47044 0.47334 0.47562 Eigenvalues --- 0.47839 0.48221 0.49378 0.50422 0.52345 Eigenvalues --- 0.52787 0.53717 0.54005 0.56201 0.60036 Eigenvalues --- 0.64001 0.65944 1.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.30563410D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41494 0.52381 0.08099 -0.00108 -0.01867 Iteration 1 RMS(Cart)= 0.00042954 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27521 0.00000 0.00003 -0.00002 0.00000 3.27521 R2 3.24649 0.00000 0.00002 -0.00002 0.00000 3.24650 R3 2.55972 0.00001 0.00001 0.00000 0.00001 2.55973 R4 2.54168 -0.00001 -0.00002 -0.00001 -0.00002 2.54166 R5 2.65431 -0.00004 -0.00004 0.00000 -0.00005 2.65426 R6 1.84131 -0.00003 -0.00004 0.00001 -0.00003 1.84128 R7 2.55555 0.00004 0.00003 0.00000 0.00003 2.55558 R8 2.54002 -0.00001 0.00001 -0.00001 -0.00001 2.54001 R9 2.73588 0.00000 -0.00005 0.00003 -0.00002 2.73586 R10 2.49458 0.00000 0.00000 0.00000 0.00000 2.49458 R11 2.56897 -0.00001 -0.00004 0.00003 -0.00001 2.56896 R12 2.49747 0.00001 -0.00002 0.00002 0.00001 2.49747 R13 2.46236 -0.00002 -0.00004 0.00003 -0.00001 2.46235 R14 2.60716 0.00000 0.00000 -0.00001 0.00000 2.60716 R15 2.19188 -0.00003 -0.00002 0.00001 -0.00001 2.19187 R16 2.04250 0.00000 0.00000 0.00000 0.00001 2.04251 R17 2.04178 0.00001 0.00001 0.00000 0.00001 2.04179 R18 2.93587 -0.00002 -0.00003 0.00001 -0.00003 2.93584 R19 2.06040 0.00002 0.00004 -0.00001 0.00003 2.06044 R20 2.06035 0.00001 0.00001 0.00001 0.00002 2.06037 R21 2.95528 -0.00004 -0.00013 0.00008 -0.00005 2.95523 R22 2.88423 -0.00003 0.00000 -0.00004 -0.00005 2.88418 R23 2.90178 -0.00002 0.00001 -0.00004 -0.00003 2.90175 R24 2.84690 -0.00001 0.00002 -0.00004 -0.00002 2.84688 R25 2.06373 0.00001 0.00003 -0.00002 0.00001 2.06374 R26 2.06368 -0.00001 0.00000 -0.00001 -0.00001 2.06367 R27 2.06418 0.00002 0.00001 0.00001 0.00002 2.06420 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 -0.00001 0.00001 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 -0.00001 -0.00003 0.00003 0.00000 2.78673 R32 2.71246 0.00003 0.00004 -0.00001 0.00003 2.71249 R33 2.64619 -0.00003 -0.00003 -0.00001 -0.00004 2.64615 R34 2.64549 -0.00005 -0.00003 -0.00002 -0.00005 2.64543 R35 2.61839 0.00002 -0.00001 0.00003 0.00002 2.61841 R36 2.04918 0.00001 0.00002 -0.00001 0.00001 2.04919 R37 2.64514 -0.00004 -0.00002 -0.00002 -0.00004 2.64510 R38 2.04820 0.00000 0.00001 -0.00001 0.00000 2.04819 R39 2.64409 -0.00002 -0.00001 -0.00002 -0.00003 2.64406 R40 2.61935 0.00002 -0.00001 0.00003 0.00002 2.61937 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63382 0.00000 -0.00001 0.00001 0.00000 2.63381 R44 2.63597 0.00000 0.00002 -0.00003 -0.00001 2.63596 R45 2.61786 -0.00001 0.00000 -0.00001 -0.00001 2.61785 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61717 -0.00001 -0.00002 0.00001 -0.00001 2.61716 R48 2.62746 0.00001 0.00002 -0.00001 0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00001 0.00000 2.61597 R51 2.04729 0.00000 0.00001 -0.00001 0.00000 2.04729 A1 1.56337 0.00000 0.00001 -0.00001 0.00000 1.56337 A2 1.86039 -0.00001 -0.00013 0.00014 0.00001 1.86040 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11317 0.00002 0.00001 0.00003 0.00004 2.11321 A5 2.25530 0.00001 0.00002 0.00001 0.00002 2.25533 A6 1.78836 0.00003 0.00003 0.00006 0.00009 1.78845 A7 1.78568 0.00003 0.00004 0.00002 0.00006 1.78574 A8 1.95758 0.00001 0.00002 0.00000 0.00002 1.95760 A9 2.00894 -0.00003 -0.00004 -0.00006 -0.00009 2.00885 A10 2.12270 0.00002 0.00003 0.00004 0.00007 2.12277 A11 2.15152 0.00001 0.00001 0.00001 0.00002 2.15154 A12 1.92891 0.00000 0.00000 0.00001 0.00001 1.92892 A13 2.14437 0.00000 0.00006 -0.00007 -0.00001 2.14436 A14 2.20988 0.00000 -0.00006 0.00007 0.00001 2.20989 A15 1.95437 0.00004 0.00004 0.00003 0.00007 1.95444 A16 1.90051 -0.00001 0.00006 -0.00008 -0.00002 1.90049 A17 1.86056 -0.00002 -0.00010 0.00004 -0.00005 1.86051 A18 1.93147 -0.00001 -0.00002 -0.00002 -0.00004 1.93143 A19 1.91789 -0.00001 -0.00004 0.00003 -0.00001 1.91788 A20 1.89692 0.00001 0.00005 0.00001 0.00005 1.89697 A21 1.91343 0.00001 0.00002 0.00000 0.00002 1.91345 A22 1.92959 -0.00001 -0.00007 0.00001 -0.00006 1.92953 A23 1.86977 -0.00001 -0.00006 0.00003 -0.00003 1.86974 A24 1.91496 -0.00001 0.00000 -0.00001 -0.00001 1.91495 A25 1.90800 0.00001 0.00009 -0.00004 0.00005 1.90806 A26 1.92751 0.00001 0.00001 0.00001 0.00002 1.92753 A27 1.94419 0.00001 -0.00002 0.00002 0.00000 1.94420 A28 1.92664 0.00000 0.00009 -0.00011 -0.00002 1.92662 A29 1.88498 -0.00001 -0.00003 -0.00003 -0.00007 1.88491 A30 1.91487 -0.00001 -0.00013 0.00011 -0.00002 1.91485 A31 1.90212 0.00000 0.00004 0.00000 0.00004 1.90215 A32 1.88986 0.00001 0.00005 0.00001 0.00006 1.88992 A33 1.92292 0.00000 -0.00012 0.00013 0.00001 1.92294 A34 1.92520 0.00000 0.00006 -0.00005 0.00001 1.92521 A35 1.92881 0.00000 0.00007 -0.00010 -0.00003 1.92878 A36 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A37 1.89676 0.00000 -0.00003 0.00002 -0.00001 1.89675 A38 1.89077 0.00000 0.00002 -0.00001 0.00001 1.89078 A39 1.98481 0.00000 -0.00002 0.00001 -0.00001 1.98480 A40 2.14660 -0.00001 -0.00004 0.00001 -0.00003 2.14657 A41 2.15168 0.00002 0.00006 -0.00002 0.00004 2.15172 A42 1.92594 0.00000 -0.00003 0.00003 0.00000 1.92595 A43 2.10966 0.00000 0.00005 -0.00004 0.00001 2.10967 A44 2.24737 0.00000 -0.00001 0.00001 0.00000 2.24736 A45 1.99297 0.00000 0.00001 -0.00003 -0.00002 1.99295 A46 2.08177 0.00000 -0.00001 0.00001 0.00000 2.08177 A47 2.20840 0.00001 0.00000 0.00002 0.00001 2.20841 A48 2.11328 0.00001 -0.00001 0.00004 0.00003 2.11332 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07947 -0.00001 0.00000 -0.00004 -0.00003 2.07944 A51 2.10626 0.00001 0.00000 0.00002 0.00002 2.10627 A52 2.10035 -0.00001 -0.00002 -0.00001 -0.00003 2.10032 A53 2.07643 0.00000 0.00002 -0.00001 0.00001 2.07644 A54 2.08785 0.00001 0.00002 0.00000 0.00003 2.08788 A55 2.09912 0.00000 0.00002 0.00000 0.00002 2.09914 A56 2.09618 -0.00002 -0.00004 -0.00001 -0.00005 2.09612 A57 2.09180 0.00001 0.00002 0.00000 0.00003 2.09183 A58 2.09272 0.00001 0.00002 0.00001 0.00003 2.09275 A59 2.09866 -0.00003 -0.00004 -0.00001 -0.00006 2.09860 A60 2.08774 0.00002 0.00004 0.00000 0.00004 2.08778 A61 2.09588 -0.00002 -0.00005 0.00000 -0.00005 2.09584 A62 2.09955 0.00000 0.00001 0.00000 0.00001 2.09956 A63 2.10634 0.00000 -0.00002 0.00002 0.00000 2.10635 A64 2.08536 -0.00001 0.00000 -0.00004 -0.00004 2.08532 A65 2.09147 0.00001 0.00002 0.00002 0.00003 2.09150 A66 2.09932 -0.00002 -0.00002 -0.00001 -0.00003 2.09929 A67 2.13974 0.00001 0.00000 0.00000 0.00001 2.13975 A68 2.04371 0.00001 0.00002 0.00000 0.00002 2.04373 A69 2.09304 0.00000 -0.00001 0.00001 0.00000 2.09304 A70 2.08887 0.00000 -0.00001 0.00001 0.00000 2.08887 A71 2.10126 0.00000 0.00003 -0.00003 0.00000 2.10127 A72 2.06881 0.00000 0.00001 0.00001 0.00001 2.06882 A73 2.07609 -0.00001 -0.00003 0.00002 -0.00001 2.07608 A74 2.13829 0.00000 0.00002 -0.00002 0.00000 2.13828 A75 2.06197 0.00000 -0.00002 0.00002 0.00000 2.06197 A76 2.10266 0.00000 0.00000 -0.00001 -0.00001 2.10265 A77 2.11856 0.00000 0.00002 -0.00001 0.00001 2.11857 A78 2.08163 0.00000 0.00002 -0.00001 0.00001 2.08164 A79 2.11823 0.00000 0.00002 -0.00001 0.00000 2.11823 A80 2.08332 0.00000 -0.00003 0.00002 -0.00001 2.08331 A81 2.08368 0.00002 0.00003 0.00000 0.00003 2.08371 A82 2.05174 -0.00001 -0.00001 0.00000 -0.00001 2.05173 A83 2.14772 -0.00001 -0.00002 0.00000 -0.00002 2.14770 A84 3.14174 -0.00001 -0.00021 0.00003 -0.00018 3.14156 A85 3.13974 0.00014 0.00186 0.00035 0.00221 3.14195 D1 0.00068 -0.00002 -0.00025 -0.00026 -0.00051 0.00017 D2 3.12757 -0.00001 -0.00012 -0.00010 -0.00022 3.12735 D3 0.00767 0.00002 0.00027 0.00024 0.00051 0.00817 D4 -3.11329 0.00001 0.00006 0.00016 0.00022 -3.11308 D5 1.26625 -0.00001 -0.00031 0.00009 -0.00022 1.26603 D6 -0.84715 0.00000 -0.00028 0.00009 -0.00019 -0.84734 D7 -2.94831 0.00000 -0.00022 0.00006 -0.00016 -2.94847 D8 0.00488 0.00001 0.00014 -0.00009 0.00006 0.00494 D9 3.08697 0.00000 -0.00007 0.00007 0.00000 3.08697 D10 -0.00587 0.00000 -0.00012 0.00008 -0.00005 -0.00592 D11 -3.13982 0.00000 -0.00013 0.00004 -0.00008 -3.13990 D12 -3.08167 0.00000 0.00011 -0.00010 0.00002 -3.08165 D13 0.06757 0.00000 0.00011 -0.00013 -0.00002 0.06755 D14 -1.58184 0.00001 -0.00024 0.00033 0.00009 -1.58174 D15 2.55974 0.00000 -0.00029 0.00040 0.00011 2.55984 D16 0.51615 0.00000 -0.00032 0.00041 0.00009 0.51624 D17 1.48738 0.00000 -0.00050 0.00051 0.00002 1.48739 D18 -0.65424 0.00000 -0.00055 0.00058 0.00003 -0.65420 D19 -2.69782 0.00000 -0.00059 0.00060 0.00001 -2.69781 D20 -0.00249 -0.00001 -0.00012 0.00007 -0.00005 -0.00254 D21 3.13208 0.00000 -0.00008 0.00005 -0.00003 3.13205 D22 -0.00086 0.00000 0.00005 -0.00003 0.00002 -0.00084 D23 -3.13531 0.00000 0.00001 0.00000 0.00001 -3.13530 D24 0.00399 0.00000 0.00004 -0.00003 0.00001 0.00401 D25 3.13759 0.00000 0.00005 0.00000 0.00005 3.13764 D26 -0.00885 0.00001 0.00016 0.00020 0.00036 -0.00849 D27 -3.13569 0.00001 0.00003 0.00004 0.00007 -3.13562 D28 0.01516 0.00000 0.00006 -0.00001 0.00004 0.01520 D29 -3.13609 0.00000 -0.00005 -0.00011 -0.00016 -3.13625 D30 0.95424 0.00000 -0.00101 0.00067 -0.00034 0.95390 D31 3.07646 -0.00002 -0.00108 0.00068 -0.00040 3.07605 D32 -1.09054 0.00000 -0.00100 0.00065 -0.00035 -1.09089 D33 3.07818 0.00000 -0.00091 0.00057 -0.00035 3.07783 D34 -1.08280 -0.00001 -0.00098 0.00057 -0.00041 -1.08321 D35 1.03339 0.00000 -0.00090 0.00055 -0.00035 1.03304 D36 -1.10998 0.00000 -0.00089 0.00058 -0.00031 -1.11029 D37 1.01223 -0.00001 -0.00096 0.00059 -0.00037 1.01186 D38 3.12842 0.00000 -0.00088 0.00056 -0.00032 3.12810 D39 -1.04299 0.00001 -0.00007 0.00021 0.00014 -1.04285 D40 1.08889 0.00000 -0.00018 0.00030 0.00011 1.08900 D41 -3.13123 0.00000 -0.00009 0.00023 0.00014 -3.13109 D42 3.12770 0.00001 -0.00005 0.00021 0.00016 3.12786 D43 -1.02360 0.00000 -0.00017 0.00029 0.00013 -1.02347 D44 1.03947 0.00001 -0.00007 0.00023 0.00015 1.03962 D45 1.02330 0.00000 -0.00018 0.00026 0.00008 1.02338 D46 -3.12801 -0.00001 -0.00029 0.00035 0.00005 -3.12795 D47 -1.06494 -0.00001 -0.00020 0.00028 0.00008 -1.06486 D48 -0.02860 -0.00001 0.00010 -0.00004 0.00006 -0.02854 D49 -3.13861 0.00000 0.00010 0.00010 0.00021 -3.13840 D50 2.04354 0.00000 0.00013 -0.00003 0.00010 2.04364 D51 -1.06647 0.00001 0.00014 0.00011 0.00025 -1.06622 D52 -2.13109 0.00001 0.00021 -0.00007 0.00014 -2.13095 D53 1.04209 0.00001 0.00022 0.00007 0.00029 1.04237 D54 1.00719 0.00000 -0.00023 0.00023 0.00000 1.00719 D55 3.10360 0.00000 -0.00027 0.00028 0.00001 3.10361 D56 -1.08919 0.00000 -0.00016 0.00018 0.00001 -1.08918 D57 -1.13147 0.00000 -0.00025 0.00027 0.00003 -1.13145 D58 0.96494 0.00000 -0.00029 0.00033 0.00004 0.96498 D59 3.05533 0.00000 -0.00018 0.00022 0.00004 3.05537 D60 3.08524 0.00000 -0.00026 0.00019 -0.00006 3.08518 D61 -1.10154 0.00000 -0.00029 0.00025 -0.00005 -1.10159 D62 0.98885 0.00000 -0.00019 0.00014 -0.00004 0.98881 D63 2.37087 -0.00001 0.00077 -0.00137 -0.00061 2.37027 D64 -0.78682 0.00000 0.00091 -0.00120 -0.00029 -0.78711 D65 -1.76326 -0.00001 0.00072 -0.00134 -0.00062 -1.76388 D66 1.36223 0.00000 0.00086 -0.00117 -0.00031 1.36193 D67 0.31079 0.00000 0.00072 -0.00128 -0.00055 0.31024 D68 -2.84690 0.00001 0.00087 -0.00110 -0.00023 -2.84714 D69 -0.01435 -0.00002 -0.00024 -0.00018 -0.00042 -0.01477 D70 3.13773 -0.00001 -0.00013 -0.00007 -0.00020 3.13753 D71 3.10454 0.00000 -0.00001 -0.00010 -0.00010 3.10443 D72 -0.02657 0.00000 0.00010 0.00001 0.00011 -0.02646 D73 2.83103 0.00001 -0.00029 0.00057 0.00028 2.83131 D74 -0.30825 0.00001 -0.00029 0.00052 0.00023 -0.30802 D75 -0.32153 0.00000 -0.00040 0.00045 0.00005 -0.32148 D76 2.82238 0.00000 -0.00041 0.00041 0.00000 2.82238 D77 3.13273 0.00000 -0.00005 0.00001 -0.00004 3.13269 D78 -0.02731 0.00000 -0.00009 0.00003 -0.00006 -0.02737 D79 -0.01116 0.00000 -0.00005 0.00006 0.00001 -0.01115 D80 3.11199 0.00000 -0.00009 0.00008 -0.00001 3.11198 D81 -3.13639 0.00000 0.00005 0.00001 0.00005 -3.13634 D82 -0.00139 0.00000 0.00007 -0.00002 0.00005 -0.00133 D83 0.00747 0.00000 0.00004 -0.00004 0.00000 0.00747 D84 -3.14071 0.00000 0.00006 -0.00006 0.00000 -3.14071 D85 0.00729 0.00000 0.00003 -0.00003 0.00000 0.00729 D86 3.13926 0.00000 -0.00001 -0.00002 -0.00003 3.13923 D87 -3.11611 0.00000 0.00008 -0.00005 0.00003 -3.11608 D88 0.01586 0.00000 0.00003 -0.00004 -0.00001 0.01585 D89 3.13796 -0.00001 -0.00005 -0.00003 -0.00009 3.13787 D90 0.00036 0.00000 -0.00002 -0.00002 -0.00003 0.00032 D91 0.00597 0.00000 -0.00001 -0.00005 -0.00005 0.00592 D92 -3.13163 0.00000 0.00003 -0.00003 0.00000 -3.13163 D93 -3.14159 0.00001 0.00005 0.00005 0.00010 -3.14149 D94 0.00326 0.00000 0.00002 0.00003 0.00005 0.00331 D95 -0.00399 0.00000 0.00001 0.00004 0.00005 -0.00394 D96 3.14086 0.00000 -0.00002 0.00002 0.00000 3.14086 D97 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D98 -3.13496 0.00000 -0.00004 0.00001 -0.00003 -3.13499 D99 3.13835 0.00000 0.00001 0.00001 0.00002 3.13837 D100 0.00337 0.00000 -0.00001 0.00003 0.00002 0.00338 D101 -3.10985 0.00000 0.00000 0.00009 0.00009 -3.10976 D102 0.02727 0.00000 -0.00008 0.00013 0.00004 0.02732 D103 0.00186 0.00000 -0.00001 -0.00004 -0.00005 0.00180 D104 3.13898 0.00000 -0.00009 0.00000 -0.00010 3.13888 D105 -0.02201 0.00000 0.00011 -0.00015 -0.00004 -0.02205 D106 3.10895 0.00000 -0.00003 -0.00005 -0.00008 3.10887 D107 -3.13297 0.00001 0.00012 -0.00001 0.00011 -3.13286 D108 -0.00201 0.00000 -0.00003 0.00009 0.00006 -0.00194 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D110 -0.00052 0.00000 0.00005 -0.00004 0.00002 -0.00050 D111 0.00202 0.00000 0.00008 -0.00003 0.00005 0.00207 D112 -3.13760 0.00000 0.00014 -0.00008 0.00006 -3.13754 D113 -3.14042 0.00000 -0.00001 0.00003 0.00003 -3.14039 D114 0.00068 0.00000 0.00002 -0.00002 0.00000 0.00068 D115 -0.00080 0.00000 -0.00006 0.00008 0.00002 -0.00078 D116 3.14030 0.00000 -0.00004 0.00002 -0.00001 3.14029 D117 0.00069 0.00000 0.00002 -0.00003 -0.00001 0.00068 D118 3.14118 0.00000 0.00001 -0.00005 -0.00003 3.14115 D119 -3.14041 0.00000 0.00000 0.00002 0.00002 -3.14039 D120 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00008 D121 3.13188 -0.00001 -0.00012 0.00005 -0.00008 3.13180 D122 0.00073 0.00000 0.00002 -0.00005 -0.00003 0.00070 D123 -0.00864 -0.00001 -0.00011 0.00006 -0.00005 -0.00869 D124 -3.13978 0.00000 0.00003 -0.00004 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003884 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-2.180951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993135 7.927325 6.677530 2 9 0 -2.005951 10.812743 2.835782 3 9 0 2.413019 9.468056 0.000733 4 8 0 1.073039 8.393143 4.472312 5 7 0 1.117234 11.170405 5.083827 6 7 0 2.153062 10.907423 5.912542 7 7 0 2.697785 12.553258 4.460792 8 7 0 -0.511534 7.358279 6.486455 9 7 0 3.789971 4.281687 11.978245 10 6 0 3.071683 11.761181 5.500445 11 6 0 1.462073 12.147003 4.227092 12 6 0 -0.104581 10.396245 5.145774 13 6 0 -0.064263 9.168981 4.194032 14 6 0 -1.365293 8.319844 4.372577 15 6 0 -1.374424 7.104819 3.433686 16 6 0 -1.499666 7.859486 5.800713 17 6 0 -2.209531 7.234865 8.040576 18 6 0 -0.891142 7.006688 7.765407 19 6 0 2.997868 4.744007 11.268194 20 6 0 0.109504 6.428476 8.681397 21 6 0 -0.108442 6.398199 10.064285 22 6 0 0.832834 5.843388 10.916386 23 6 0 2.017413 5.315777 10.389482 24 6 0 2.251061 5.348188 9.010334 25 6 0 1.300298 5.901827 8.167220 26 6 0 0.063106 9.652202 2.751918 27 6 0 1.188587 9.324788 1.997833 28 6 0 1.314142 9.798797 0.702214 29 6 0 0.354153 10.599571 0.106193 30 6 0 -0.774351 10.932350 0.847093 31 6 0 -0.898290 10.457774 2.141598 32 1 0 4.043358 11.818802 5.970301 33 1 0 0.791196 12.526625 3.469976 34 1 0 0.903514 7.945259 5.320868 35 1 0 -2.219649 8.957771 4.136402 36 1 0 -2.758151 7.020846 8.945640 37 1 0 -1.011537 6.825409 10.485950 38 1 0 0.658305 5.825427 11.985948 39 1 0 3.169629 4.939474 8.605113 40 1 0 1.474960 5.923181 7.098036 41 1 0 1.961571 8.704383 2.430888 42 1 0 0.486782 10.952908 -0.909094 43 1 0 -1.557415 11.555799 0.432566 44 1 0 -0.946258 11.044951 4.901655 45 1 0 -0.209320 10.061671 6.178170 46 1 0 -0.495596 6.482345 3.614672 47 1 0 -2.271344 6.503948 3.600024 48 1 0 -1.365638 7.427430 2.390178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905018 0.000000 3 F 8.728114 5.419685 0.000000 4 O 4.649058 4.244158 4.790199 0.000000 5 N 5.472896 3.864701 5.514970 2.844132 0.000000 6 N 5.995793 5.174244 6.090061 3.092299 1.352356 7 N 7.661577 5.272114 5.430625 4.466150 2.190571 8 N 2.553168 5.243474 7.420833 2.763799 4.376363 9 N 9.348731 12.642469 13.124603 8.979132 10.105985 10 C 7.270902 5.812257 5.994923 4.049114 2.083857 11 C 6.607512 3.967768 5.093443 3.781923 1.344118 12 C 4.097022 3.020719 5.802697 2.419248 1.447755 13 C 4.035810 2.883912 4.879562 1.404572 2.488648 14 C 2.848991 2.997787 5.891269 2.441471 3.846364 15 C 3.717427 3.808545 5.631588 2.954420 5.045821 16 C 1.733165 4.215314 7.178884 2.944189 4.280686 17 C 1.717973 6.319220 9.539087 4.984915 5.941229 18 C 2.539572 6.326931 8.790107 4.077344 5.344248 19 C 8.191449 11.531407 12.231695 7.950168 9.114920 20 C 3.986026 7.607113 9.481517 4.743913 6.036880 21 C 4.704231 8.679862 10.819282 6.053582 7.005797 22 C 6.078547 9.901987 11.609767 6.934337 7.904222 23 C 6.760501 10.171652 11.194822 6.736091 7.952168 24 C 6.292496 9.279472 9.908201 5.590449 7.113454 25 C 4.975479 7.966970 8.980404 4.462135 6.107269 26 C 5.265572 2.373792 3.622847 2.359015 2.975555 27 C 6.429562 3.622325 2.346949 2.646576 3.596492 28 C 7.599964 4.074705 1.344989 4.030835 4.595499 29 C 7.843960 3.614719 2.351676 4.944504 5.068036 30 C 6.924390 2.342227 3.608297 4.796106 4.645931 31 C 5.600556 1.354550 4.065417 3.685250 3.636880 32 H 8.071927 6.887054 6.619649 4.775135 3.125453 33 H 6.764845 3.341201 4.901102 4.262604 2.133108 34 H 4.126104 4.781538 5.735970 0.974364 3.240899 35 H 2.849111 2.275566 6.231032 3.357593 4.114383 36 H 2.453822 7.230122 10.617966 6.047469 6.866662 37 H 4.432270 8.684053 11.342440 6.554929 7.252144 38 H 6.777190 10.756260 12.648840 7.951094 8.741778 39 H 7.114948 9.724562 9.752737 5.779582 7.445554 40 H 4.915008 7.361479 7.988605 3.627214 5.631906 41 H 6.571675 4.511137 2.587016 2.248060 3.719174 42 H 8.878111 4.500829 2.596721 5.987957 6.029915 43 H 7.363877 2.555144 4.506606 5.765521 5.379266 44 H 4.130742 2.333388 6.147388 3.360652 2.075314 45 H 3.543222 3.868275 6.737193 2.708945 2.046124 46 H 4.207941 4.651902 5.516799 2.616737 5.170836 47 H 3.466703 4.384087 6.609394 3.938888 5.954826 48 H 4.613029 3.474034 4.914453 3.348885 5.237391 6 7 8 9 10 6 N 0.000000 7 N 2.261212 0.000000 8 N 4.475027 6.433572 0.000000 9 N 9.130859 11.230488 7.624179 0.000000 10 C 1.320073 1.359436 5.761702 9.920718 0.000000 11 C 2.203353 1.321607 5.650816 11.285507 2.088332 12 C 2.438480 3.602106 3.345486 9.961828 3.475269 13 C 3.300301 4.376461 2.955317 9.966681 4.273216 14 C 4.630969 5.868406 2.474266 10.036415 5.727272 15 C 5.748711 6.879195 3.182486 10.375477 6.761736 16 C 4.758659 6.437817 1.303017 8.884976 6.017526 17 C 6.086741 8.073532 2.305150 7.760188 7.404797 18 C 5.283561 7.386835 1.379650 6.861956 6.590845 19 C 8.208800 10.364130 6.481925 1.159887 9.083672 20 C 5.648332 7.875638 2.463330 5.387368 6.879732 21 C 6.533335 8.784009 3.726272 4.831199 7.726798 22 C 7.240573 9.496057 4.870986 3.508720 8.328573 23 C 7.164349 9.380481 5.079470 2.595278 8.158272 24 C 6.364826 8.532932 4.247630 3.509154 7.356576 25 C 5.555787 7.741584 2.868616 4.831897 6.676940 26 C 3.991621 4.275268 4.420301 11.307389 4.588435 27 C 4.331269 4.332074 5.187032 11.480796 4.663728 28 C 5.392620 4.860908 6.538094 12.795198 5.473840 29 C 6.086422 5.317146 7.208546 13.880422 6.150794 30 C 5.850567 5.267057 6.681725 13.746522 6.093654 31 C 4.871647 4.764606 5.351096 12.525313 5.361102 32 H 2.099326 2.151421 6.396071 9.641976 1.080850 33 H 3.231505 2.148838 6.124382 12.221386 3.147909 34 H 3.268923 5.019243 1.924967 8.128594 4.392547 35 H 5.106506 6.100321 3.316441 10.930498 6.141491 36 H 6.958820 8.971549 3.347946 7.718652 8.266022 37 H 6.898810 9.103289 4.065700 5.634886 8.117253 38 H 8.058985 10.298115 5.827743 3.491492 9.116980 39 H 6.625690 8.681460 4.887769 3.492209 7.495615 40 H 5.167967 7.239357 2.525807 5.645371 6.259718 41 H 4.124557 4.413203 4.937193 10.679668 4.471974 42 H 7.022341 6.023730 8.283245 14.882867 6.958248 43 H 6.649674 5.943758 7.440605 14.656395 6.866887 44 H 3.262911 3.968426 4.036350 10.874361 4.124971 45 H 2.523232 4.196268 2.737645 9.112815 3.756678 46 H 5.645964 6.911555 3.002441 9.651856 6.644376 47 H 6.656853 7.875743 3.486875 10.576983 7.732919 48 H 6.074425 6.860974 4.184945 11.331682 6.938659 11 12 13 14 15 11 C 0.000000 12 C 2.522604 0.000000 13 C 3.346551 1.553582 0.000000 14 C 4.760494 2.549249 1.563838 0.000000 15 C 5.839420 3.921381 2.560354 1.535541 0.000000 16 C 5.443434 2.968224 2.521226 1.506505 2.487574 17 C 7.221664 4.775460 4.810289 3.917159 4.683775 18 C 6.669342 4.355486 4.256050 3.668854 4.359701 19 C 10.331511 8.891401 8.888240 8.909170 9.277385 20 C 7.373726 5.318803 5.260895 4.931352 5.495267 21 C 8.341947 6.338465 6.491460 6.137421 6.787257 22 C 9.212934 7.409941 7.553436 7.333896 7.902783 23 C 9.216784 7.603322 7.587106 7.527966 7.942816 24 C 8.350196 6.779879 6.569319 6.589199 6.879600 25 C 7.386000 5.594874 5.321894 5.229866 5.568453 26 C 3.218273 2.512422 1.526243 2.538117 3.003408 27 C 3.606839 3.567890 2.533219 3.629273 3.682250 28 C 4.238009 4.702653 3.806502 4.778937 4.684746 29 C 4.539146 5.064500 4.351102 5.133779 5.125767 30 C 4.231000 4.383452 3.849115 4.427576 4.658384 31 C 3.574087 3.107866 2.563020 3.125076 3.624707 32 H 3.132016 4.461941 5.200888 6.636937 7.616326 33 H 1.080469 2.854686 3.539751 4.812706 5.838425 34 H 4.377554 2.655983 1.924539 2.487380 3.075191 35 H 4.871806 2.749827 2.166476 1.092087 2.154448 36 H 8.145703 5.733563 5.869353 4.953822 5.683607 37 H 8.579709 6.487752 6.780701 6.303318 7.067120 38 H 10.040329 8.262104 8.509725 8.263201 8.883131 39 H 8.604143 7.243192 6.914075 7.064473 7.216702 40 H 6.854082 5.129775 4.619272 4.608596 4.789856 41 H 3.915032 3.808148 2.725534 3.871182 3.833155 42 H 5.362598 6.109092 5.433961 6.185407 6.093572 43 H 4.885208 5.066519 4.698406 5.102156 5.371353 44 H 2.733059 1.090336 2.190412 2.807440 4.226452 45 H 3.308908 1.090300 2.180537 2.762318 4.199123 46 H 6.024606 4.220875 2.782035 2.169607 1.092048 47 H 6.795269 4.715314 3.510905 2.171461 1.092327 48 H 5.800394 4.242339 2.824972 2.174008 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226564 1.365991 0.000000 19 C 7.734815 6.613539 5.702073 0.000000 20 C 3.596604 2.537487 1.474673 4.227481 0.000000 21 C 4.716875 3.034795 2.503541 3.719531 1.400284 22 C 5.972881 4.411629 3.775451 2.453524 2.420890 23 C 6.316416 5.202626 4.266691 1.435390 2.792091 24 C 5.538613 4.939317 3.764824 2.453709 2.421050 25 C 4.156030 3.756585 2.486882 3.719990 1.399903 26 C 3.866683 6.243260 5.748426 10.258175 6.749318 27 C 4.882183 7.240837 6.554675 10.497459 7.363632 28 C 6.137845 8.534728 7.908719 11.833248 8.745146 29 C 6.585763 8.991560 8.551206 12.878941 9.538974 30 C 5.874259 8.214458 7.955345 12.693485 9.079780 31 C 4.527900 6.848681 6.598278 11.450849 7.747249 32 H 6.813960 8.024783 7.122369 8.900193 7.202838 33 H 5.697593 7.609039 7.193796 11.236136 8.050531 34 H 2.452118 4.194344 3.174504 7.071422 3.771504 35 H 2.120032 4.267444 4.329126 9.789828 5.699059 36 H 3.489652 1.079782 2.208818 6.611355 2.940097 37 H 4.822762 2.753670 2.729234 4.584699 2.161180 38 H 6.859400 5.077102 4.648563 2.675480 3.403661 39 H 6.180084 5.875617 4.633394 2.675763 3.404014 40 H 3.778985 4.022981 2.686598 4.593464 2.151006 41 H 4.904053 7.143261 6.283091 9.739429 6.904982 42 H 7.650931 10.059351 9.629034 13.897566 10.610860 43 H 6.517903 8.773684 8.654992 13.585357 9.854505 44 H 3.355853 5.095629 4.950927 9.787280 6.059120 45 H 2.580132 3.931949 3.509576 8.029442 4.423562 46 H 2.771904 4.805464 4.202379 8.590838 5.103014 47 H 2.697407 4.500729 4.416799 9.469045 5.611995 48 H 3.440405 5.716313 5.412509 10.249883 6.538608 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407624 1.399725 0.000000 24 C 2.789371 2.426855 1.399175 0.000000 25 C 2.414496 2.789238 2.407521 1.386112 0.000000 26 C 8.005540 9.042017 8.997571 7.904394 6.702347 27 C 8.678413 9.580568 9.336965 8.131259 7.056237 28 C 10.061619 10.963860 10.697440 9.471567 8.420979 29 C 10.818000 11.819927 11.680367 10.509948 9.377854 30 C 10.293618 11.396106 11.419152 10.342846 9.121106 31 C 8.937168 10.064107 10.147367 9.121722 7.867564 32 H 7.961224 8.395046 8.119295 7.370412 6.881964 33 H 9.047202 10.005819 10.068739 9.184592 8.137029 34 H 5.090918 5.977681 5.817714 4.708802 3.526297 35 H 6.793261 8.061340 8.385573 7.534689 6.162492 36 H 2.942790 4.262091 5.272377 5.281493 4.281256 37 H 1.084385 2.133388 3.385681 3.873521 3.402072 38 H 2.146802 1.083857 2.157689 3.408651 3.873071 39 H 3.873346 3.408761 2.157122 1.083983 2.147620 40 H 3.395797 3.872788 3.390695 2.142389 1.083567 41 H 8.238458 9.025687 8.650145 7.391682 6.418498 42 H 11.895996 12.886773 12.719194 11.529120 10.418959 43 H 11.021359 12.176017 12.282404 11.252423 9.997939 44 H 6.996212 8.148522 8.468945 7.717331 6.493278 45 H 5.341637 6.428894 6.724359 6.024246 4.851759 46 H 6.461770 7.449028 7.319437 6.159838 4.928278 47 H 6.817330 7.975049 8.118001 7.145585 5.829104 48 H 7.844219 8.946434 8.938288 7.824974 6.542850 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405799 1.385307 0.000000 29 C 2.825257 2.428920 1.384941 0.000000 30 C 2.443045 2.785961 2.380701 1.390394 0.000000 31 C 1.394891 2.378946 2.720466 2.394075 1.384314 32 H 5.558287 5.490932 6.267518 7.034524 7.088256 33 H 3.050907 3.546390 3.921100 3.901228 3.445600 34 H 3.196787 3.609284 4.993615 5.877075 5.634945 35 H 2.758623 4.040328 4.998865 5.055942 4.099683 36 H 7.296967 8.316064 9.604929 10.031428 9.209874 37 H 8.304268 9.117872 10.486721 11.128737 10.480018 38 H 10.013280 10.596659 11.980837 12.806778 12.337230 39 H 8.131432 8.173840 9.461061 10.592226 10.566760 40 H 5.898108 6.137183 7.480161 8.485912 8.320184 41 H 2.146064 1.081639 2.145977 3.402901 3.867494 42 H 3.908241 3.404927 2.147745 1.083164 2.162192 43 H 3.410156 3.868849 3.377219 2.162171 1.083380 44 H 2.753168 3.993583 4.929261 4.988576 4.059766 45 H 3.461371 4.469045 5.690003 6.121744 5.431181 46 H 3.332339 3.678332 4.770369 5.475678 5.247832 47 H 4.010043 4.742919 5.666484 5.989509 5.424975 48 H 2.668666 3.205927 3.956492 4.270451 3.874945 31 32 33 34 35 31 C 0.000000 32 H 6.397754 0.000000 33 H 2.983136 4.162835 0.000000 34 H 4.434748 5.028391 4.942401 0.000000 35 H 2.824047 7.125584 4.716570 3.490313 0.000000 36 H 7.846435 8.839319 8.537820 5.234625 5.212527 37 H 9.101380 8.418850 9.218330 5.621348 6.806120 38 H 10.990580 9.141507 10.837228 6.998364 8.928022 39 H 9.422135 7.418275 9.465275 4.995627 8.072199 40 H 7.124685 6.528921 7.565437 2.752031 5.624069 41 H 3.367028 5.153726 4.130256 3.169817 4.522785 42 H 3.386784 7.792630 4.663208 6.930516 6.063198 43 H 2.135625 7.880631 3.960345 6.556498 4.572385 44 H 2.822231 5.161116 2.695146 3.633935 2.561924 45 H 4.114060 4.606082 3.796228 2.540190 3.070641 46 H 4.258656 7.391135 6.181431 2.647401 3.061420 47 H 4.432270 8.587279 6.757862 3.888240 2.512294 48 H 3.076230 7.833178 5.640894 3.742478 2.473980 36 37 38 39 40 36 H 0.000000 37 H 2.336967 0.000000 38 H 4.727016 2.457302 0.000000 39 H 6.291792 4.957463 4.303684 0.000000 40 H 4.747393 4.298215 4.956628 2.472016 0.000000 41 H 8.219007 8.789423 10.064098 7.331781 5.454737 42 H 11.095336 12.211808 13.878134 11.570618 9.507302 43 H 9.720082 11.124078 13.085382 11.528713 9.238516 44 H 5.985833 6.999511 8.944567 8.242146 6.076094 45 H 4.837566 5.447376 7.240775 6.598806 4.561804 46 H 5.816215 6.899156 8.475924 6.381131 4.040988 47 H 5.392567 7.007598 8.908813 7.556632 5.158311 48 H 6.714052 8.125845 9.936879 8.086037 5.700499 41 42 43 44 45 41 H 0.000000 42 H 4.287930 0.000000 43 H 4.950467 2.518387 0.000000 44 H 4.476429 5.985556 4.539519 0.000000 45 H 4.538406 7.176920 6.087836 1.771838 0.000000 46 H 3.518021 6.435485 6.082203 4.762016 4.411921 47 H 4.911860 6.908882 6.005304 4.906200 4.853470 48 H 3.564069 5.171620 4.573014 4.423783 4.756594 46 47 48 46 H 0.000000 47 H 1.775940 0.000000 48 H 1.774695 1.771115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318746 0.0729712 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4500638489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4076073812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.001214 0.000180 -0.000107 Rot= 1.000000 -0.000004 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2210 1157. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000004032 -0.000007161 -0.000000733 2 9 0.000000542 0.000007057 -0.000000845 3 9 -0.000000047 -0.000000070 -0.000003939 4 8 -0.000010654 -0.000011467 0.000011702 5 7 -0.000014410 0.000017200 0.000009039 6 7 0.000017333 -0.000009241 0.000001299 7 7 -0.000000986 -0.000001816 -0.000003321 8 7 -0.000015408 -0.000000036 -0.000009372 9 7 -0.000009203 0.000008190 -0.000011940 10 6 -0.000006287 -0.000004087 0.000001840 11 6 0.000008989 -0.000010080 0.000004961 12 6 0.000007175 -0.000022110 -0.000010021 13 6 -0.000015151 0.000025016 -0.000005821 14 6 0.000009994 -0.000001890 0.000009924 15 6 0.000007262 0.000010953 0.000011922 16 6 0.000030743 -0.000006715 -0.000000605 17 6 -0.000002791 0.000010912 0.000003910 18 6 0.000003812 -0.000004788 0.000001799 19 6 0.000015405 -0.000023366 0.000016219 20 6 0.000003469 -0.000002500 0.000001576 21 6 0.000005945 -0.000004720 -0.000015286 22 6 0.000009673 -0.000003814 -0.000013860 23 6 -0.000006352 0.000006256 -0.000001633 24 6 -0.000009380 0.000002696 0.000007188 25 6 -0.000011384 0.000003873 0.000005083 26 6 0.000000917 -0.000009104 0.000003069 27 6 0.000004760 -0.000002195 -0.000003382 28 6 -0.000012131 -0.000001165 0.000011768 29 6 0.000007681 0.000002479 -0.000005700 30 6 0.000003541 -0.000001071 0.000000469 31 6 -0.000006244 -0.000004208 0.000010592 32 1 0.000002467 0.000000495 -0.000002623 33 1 0.000002053 0.000003274 -0.000002817 34 1 -0.000000685 0.000009922 -0.000017929 35 1 -0.000001310 0.000007130 -0.000004611 36 1 0.000001353 0.000003959 0.000003308 37 1 -0.000001817 0.000002361 0.000000714 38 1 0.000003604 -0.000002001 0.000000187 39 1 -0.000001543 -0.000002110 0.000000948 40 1 -0.000002967 0.000001216 -0.000003316 41 1 -0.000001405 0.000002103 -0.000001424 42 1 -0.000001615 0.000000435 0.000001903 43 1 -0.000001509 0.000002126 0.000001077 44 1 -0.000003322 0.000010133 -0.000007561 45 1 0.000007166 -0.000002595 0.000004514 46 1 -0.000005052 0.000002266 -0.000000598 47 1 -0.000007070 -0.000003029 0.000002074 48 1 -0.000001127 0.000001287 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030743 RMS 0.000008059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020020 RMS 0.000004585 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.16D-07 DEPred=-2.18D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 3.04D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00294 0.00315 0.00754 0.00900 Eigenvalues --- 0.01067 0.01102 0.01300 0.01605 0.01628 Eigenvalues --- 0.01797 0.01868 0.02020 0.02103 0.02109 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02251 0.02261 0.02271 0.02277 0.02301 Eigenvalues --- 0.02379 0.02462 0.02516 0.02545 0.02940 Eigenvalues --- 0.04006 0.04414 0.04736 0.05093 0.05430 Eigenvalues --- 0.05553 0.05609 0.05729 0.05930 0.06617 Eigenvalues --- 0.06921 0.08167 0.08430 0.09491 0.12680 Eigenvalues --- 0.15537 0.15720 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16023 0.16084 0.16530 0.17632 Eigenvalues --- 0.18708 0.19205 0.20463 0.22024 0.22307 Eigenvalues --- 0.22472 0.22931 0.23198 0.23475 0.23689 Eigenvalues --- 0.24024 0.24505 0.24721 0.24971 0.24985 Eigenvalues --- 0.25013 0.25046 0.25237 0.25845 0.25930 Eigenvalues --- 0.26399 0.27965 0.28899 0.29605 0.30399 Eigenvalues --- 0.31012 0.32807 0.33922 0.34500 0.34576 Eigenvalues --- 0.34608 0.34673 0.34845 0.35034 0.35258 Eigenvalues --- 0.35405 0.35504 0.35524 0.35561 0.35567 Eigenvalues --- 0.35609 0.35799 0.35903 0.36050 0.36346 Eigenvalues --- 0.38537 0.40117 0.40353 0.41997 0.42600 Eigenvalues --- 0.43175 0.43559 0.44879 0.45859 0.46663 Eigenvalues --- 0.46799 0.46885 0.47035 0.47167 0.47550 Eigenvalues --- 0.47829 0.48221 0.48823 0.50399 0.52298 Eigenvalues --- 0.53005 0.53684 0.54098 0.56186 0.59859 Eigenvalues --- 0.64473 0.65703 1.28317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14437294D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80108 0.05876 0.09123 0.04006 0.00887 Iteration 1 RMS(Cart)= 0.00035296 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 3.27521 0.00000 0.00001 0.00000 0.00001 3.27521 R2 3.24650 0.00000 0.00001 -0.00001 -0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54166 0.00000 -0.00001 0.00001 0.00000 2.54166 R5 2.65426 -0.00001 -0.00001 -0.00002 -0.00002 2.65423 R6 1.84128 -0.00002 -0.00001 -0.00002 -0.00003 1.84125 R7 2.55558 0.00001 0.00001 0.00002 0.00002 2.55560 R8 2.54001 0.00000 0.00000 -0.00001 -0.00001 2.54001 R9 2.73586 0.00000 -0.00002 0.00002 0.00000 2.73586 R10 2.49458 0.00000 0.00000 -0.00001 0.00000 2.49457 R11 2.56896 0.00000 -0.00001 0.00001 0.00000 2.56896 R12 2.49747 -0.00001 -0.00001 0.00000 -0.00001 2.49747 R13 2.46235 -0.00002 -0.00001 0.00000 -0.00002 2.46233 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19187 -0.00002 -0.00001 0.00000 -0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00000 0.00001 0.00001 2.04180 R18 2.93584 -0.00001 -0.00001 -0.00002 -0.00003 2.93581 R19 2.06044 0.00001 0.00001 0.00002 0.00003 2.06046 R20 2.06037 0.00000 0.00000 0.00001 0.00001 2.06038 R21 2.95523 -0.00002 -0.00003 -0.00001 -0.00004 2.95519 R22 2.88418 -0.00001 0.00000 -0.00005 -0.00004 2.88414 R23 2.90175 -0.00001 0.00001 -0.00005 -0.00004 2.90171 R24 2.84688 -0.00001 0.00001 -0.00003 -0.00002 2.84686 R25 2.06374 0.00001 0.00001 0.00000 0.00001 2.06375 R26 2.06367 0.00000 0.00000 -0.00001 -0.00001 2.06366 R27 2.06420 0.00001 0.00000 0.00002 0.00002 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 -0.00001 -0.00001 0.00000 -0.00001 2.78672 R32 2.71249 0.00001 0.00001 0.00002 0.00003 2.71252 R33 2.64615 -0.00001 -0.00001 -0.00002 -0.00003 2.64613 R34 2.64543 -0.00002 -0.00001 -0.00003 -0.00003 2.64540 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61841 R36 2.04919 0.00000 0.00001 0.00000 0.00001 2.04920 R37 2.64510 -0.00001 0.00000 -0.00002 -0.00003 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64406 -0.00001 0.00000 -0.00001 -0.00002 2.64404 R40 2.61937 0.00000 -0.00001 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00001 -0.00001 0.00000 2.63596 R45 2.61785 -0.00001 0.00000 -0.00002 -0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 0.00000 0.00000 0.00001 1.56337 A2 1.86040 -0.00001 -0.00003 0.00000 -0.00003 1.86037 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00002 0.00001 2.11322 A5 2.25533 0.00000 0.00000 -0.00001 -0.00001 2.25532 A6 1.78845 0.00000 0.00000 0.00001 0.00001 1.78846 A7 1.78574 0.00000 0.00001 0.00000 0.00000 1.78575 A8 1.95760 0.00000 0.00001 0.00000 0.00000 1.95760 A9 2.00885 0.00000 0.00000 0.00000 -0.00001 2.00884 A10 2.12277 0.00000 0.00000 0.00002 0.00002 2.12279 A11 2.15154 0.00000 0.00000 -0.00002 -0.00002 2.15153 A12 1.92892 0.00000 0.00000 0.00001 0.00001 1.92892 A13 2.14436 0.00000 0.00002 -0.00002 0.00000 2.14436 A14 2.20989 0.00000 -0.00002 0.00001 -0.00001 2.20987 A15 1.95444 0.00001 0.00000 0.00005 0.00005 1.95449 A16 1.90049 -0.00001 0.00002 -0.00005 -0.00003 1.90046 A17 1.86051 -0.00001 -0.00002 -0.00003 -0.00005 1.86046 A18 1.93143 0.00000 -0.00001 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89697 0.00001 0.00001 0.00003 0.00005 1.89701 A21 1.91345 0.00000 0.00000 0.00000 0.00001 1.91345 A22 1.92953 -0.00001 0.00000 -0.00009 -0.00009 1.92944 A23 1.86974 0.00000 -0.00001 -0.00001 -0.00003 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90806 0.00000 0.00002 0.00006 0.00007 1.90813 A26 1.92753 0.00000 0.00000 0.00004 0.00004 1.92758 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A28 1.92662 0.00000 0.00004 -0.00007 -0.00003 1.92659 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A30 1.91485 -0.00001 -0.00004 0.00002 -0.00003 1.91482 A31 1.90215 0.00000 0.00001 0.00001 0.00002 1.90217 A32 1.88992 0.00000 0.00001 0.00006 0.00007 1.88998 A33 1.92294 0.00000 -0.00004 0.00005 0.00001 1.92295 A34 1.92521 0.00000 0.00002 -0.00002 0.00000 1.92521 A35 1.92878 0.00000 0.00002 -0.00003 -0.00001 1.92877 A36 1.89864 0.00000 0.00000 -0.00001 -0.00001 1.89863 A37 1.89675 0.00000 -0.00001 0.00001 0.00000 1.89675 A38 1.89078 0.00000 0.00000 0.00000 0.00001 1.89079 A39 1.98480 0.00000 -0.00001 0.00000 0.00000 1.98479 A40 2.14657 -0.00001 -0.00001 0.00000 -0.00002 2.14656 A41 2.15172 0.00001 0.00002 0.00000 0.00002 2.15174 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92594 A43 2.10967 0.00000 0.00002 -0.00001 0.00000 2.10967 A44 2.24736 0.00000 -0.00001 0.00001 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99296 A46 2.08177 0.00000 0.00000 -0.00001 -0.00001 2.08176 A47 2.20841 0.00000 0.00000 0.00001 0.00001 2.20841 A48 2.11332 0.00000 -0.00001 0.00003 0.00002 2.11334 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07944 0.00000 0.00000 -0.00002 -0.00001 2.07943 A51 2.10627 0.00000 0.00000 0.00001 0.00001 2.10628 A52 2.10032 0.00000 -0.00001 0.00000 -0.00001 2.10032 A53 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 A54 2.08788 0.00000 0.00001 0.00001 0.00002 2.08790 A55 2.09914 0.00000 0.00001 0.00000 0.00001 2.09915 A56 2.09612 -0.00001 -0.00001 -0.00001 -0.00002 2.09610 A57 2.09183 0.00000 0.00001 0.00001 0.00002 2.09184 A58 2.09275 0.00001 0.00001 0.00001 0.00002 2.09277 A59 2.09860 -0.00001 -0.00001 -0.00002 -0.00003 2.09856 A60 2.08778 0.00001 0.00001 0.00001 0.00002 2.08780 A61 2.09584 -0.00001 -0.00001 -0.00001 -0.00002 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 -0.00001 0.00001 0.00000 2.10635 A64 2.08532 0.00000 0.00000 -0.00002 -0.00002 2.08530 A65 2.09150 0.00000 0.00000 0.00001 0.00002 2.09152 A66 2.09929 0.00000 0.00000 -0.00002 -0.00002 2.09928 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13975 A68 2.04373 0.00000 0.00000 0.00001 0.00001 2.04374 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08887 0.00000 -0.00001 0.00001 0.00001 2.08888 A71 2.10127 0.00000 0.00001 -0.00001 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00001 2.06883 A73 2.07608 -0.00001 -0.00001 -0.00001 -0.00001 2.07606 A74 2.13828 0.00000 0.00001 0.00000 0.00001 2.13829 A75 2.06197 0.00000 0.00000 0.00000 -0.00001 2.06196 A76 2.10265 0.00000 0.00000 0.00001 0.00001 2.10265 A77 2.11857 0.00000 0.00001 0.00000 0.00000 2.11857 A78 2.08164 0.00000 0.00000 0.00001 0.00001 2.08165 A79 2.11823 0.00000 0.00001 -0.00001 0.00000 2.11823 A80 2.08331 0.00000 -0.00001 0.00000 -0.00001 2.08331 A81 2.08371 0.00001 0.00001 0.00002 0.00003 2.08373 A82 2.05173 0.00000 0.00000 -0.00001 -0.00001 2.05172 A83 2.14770 -0.00001 -0.00001 -0.00001 -0.00002 2.14768 A84 3.14156 0.00000 -0.00005 0.00005 0.00000 3.14157 A85 3.14195 -0.00001 -0.00007 -0.00007 -0.00014 3.14182 D1 0.00017 0.00001 0.00003 0.00016 0.00019 0.00036 D2 3.12735 0.00001 0.00000 0.00022 0.00022 3.12757 D3 0.00817 -0.00001 -0.00002 -0.00017 -0.00019 0.00798 D4 -3.11308 0.00000 -0.00002 -0.00006 -0.00009 -3.11317 D5 1.26603 0.00000 -0.00012 0.00016 0.00003 1.26606 D6 -0.84734 0.00000 -0.00012 0.00021 0.00009 -0.84725 D7 -2.94847 0.00000 -0.00011 0.00022 0.00011 -2.94836 D8 0.00494 0.00000 0.00002 0.00010 0.00013 0.00506 D9 3.08697 0.00000 -0.00004 0.00006 0.00001 3.08698 D10 -0.00592 0.00000 -0.00002 -0.00008 -0.00010 -0.00602 D11 -3.13990 0.00000 -0.00003 -0.00004 -0.00008 -3.13998 D12 -3.08165 0.00000 0.00005 -0.00003 0.00002 -3.08163 D13 0.06755 0.00000 0.00004 0.00001 0.00005 0.06760 D14 -1.58174 0.00000 -0.00012 0.00035 0.00022 -1.58152 D15 2.55984 0.00000 -0.00013 0.00034 0.00021 2.56006 D16 0.51624 0.00000 -0.00014 0.00034 0.00020 0.51644 D17 1.48739 0.00000 -0.00020 0.00029 0.00009 1.48748 D18 -0.65420 0.00000 -0.00021 0.00028 0.00008 -0.65413 D19 -2.69781 0.00000 -0.00022 0.00028 0.00006 -2.69775 D20 -0.00254 0.00000 -0.00002 -0.00010 -0.00011 -0.00266 D21 3.13205 0.00000 -0.00002 -0.00004 -0.00005 3.13200 D22 -0.00084 0.00000 0.00000 0.00005 0.00005 -0.00078 D23 -3.13530 0.00000 0.00000 -0.00001 -0.00001 -3.13531 D24 0.00401 0.00000 0.00001 0.00002 0.00003 0.00404 D25 3.13764 0.00000 0.00002 -0.00002 0.00000 3.13764 D26 -0.00849 0.00000 -0.00003 -0.00010 -0.00012 -0.00861 D27 -3.13562 0.00000 0.00001 -0.00016 -0.00015 -3.13578 D28 0.01520 0.00000 0.00001 -0.00004 -0.00003 0.01517 D29 -3.13625 0.00000 0.00001 -0.00002 0.00000 -3.13625 D30 0.95390 0.00000 -0.00022 -0.00008 -0.00030 0.95360 D31 3.07605 -0.00001 -0.00023 -0.00019 -0.00042 3.07564 D32 -1.09089 0.00000 -0.00022 -0.00010 -0.00032 -1.09121 D33 3.07783 0.00000 -0.00020 -0.00010 -0.00030 3.07753 D34 -1.08321 -0.00001 -0.00021 -0.00021 -0.00042 -1.08362 D35 1.03304 0.00000 -0.00020 -0.00012 -0.00032 1.03272 D36 -1.11029 0.00000 -0.00019 -0.00007 -0.00026 -1.11055 D37 1.01186 0.00000 -0.00020 -0.00018 -0.00037 1.01149 D38 3.12810 0.00000 -0.00019 -0.00009 -0.00028 3.12783 D39 -1.04285 0.00000 -0.00003 0.00016 0.00013 -1.04273 D40 1.08900 0.00000 -0.00006 0.00013 0.00007 1.08907 D41 -3.13109 0.00000 -0.00004 0.00016 0.00012 -3.13097 D42 3.12786 0.00001 -0.00004 0.00022 0.00018 3.12804 D43 -1.02347 0.00000 -0.00007 0.00018 0.00012 -1.02336 D44 1.03962 0.00000 -0.00004 0.00021 0.00017 1.03979 D45 1.02338 0.00000 -0.00006 0.00012 0.00006 1.02344 D46 -3.12795 -0.00001 -0.00008 0.00008 0.00000 -3.12795 D47 -1.06486 0.00000 -0.00006 0.00011 0.00005 -1.06481 D48 -0.02854 0.00000 0.00000 -0.00006 -0.00005 -0.02859 D49 -3.13840 0.00000 -0.00001 0.00002 0.00001 -3.13839 D50 2.04364 0.00000 0.00001 -0.00003 -0.00002 2.04362 D51 -1.06622 0.00000 0.00000 0.00005 0.00004 -1.06618 D52 -2.13095 0.00000 0.00002 0.00003 0.00005 -2.13090 D53 1.04237 0.00000 0.00001 0.00011 0.00012 1.04249 D54 1.00719 0.00000 -0.00008 0.00010 0.00002 1.00721 D55 3.10361 0.00000 -0.00009 0.00011 0.00002 3.10364 D56 -1.08918 0.00000 -0.00005 0.00008 0.00002 -1.08915 D57 -1.13145 0.00000 -0.00010 0.00018 0.00009 -1.13136 D58 0.96498 0.00000 -0.00011 0.00019 0.00009 0.96506 D59 3.05537 0.00000 -0.00007 0.00016 0.00009 3.05546 D60 3.08518 0.00000 -0.00008 0.00009 0.00001 3.08518 D61 -1.10159 0.00000 -0.00010 0.00010 0.00001 -1.10158 D62 0.98881 0.00000 -0.00006 0.00007 0.00001 0.98882 D63 2.37027 0.00000 0.00032 -0.00069 -0.00037 2.36990 D64 -0.78711 0.00000 0.00029 -0.00062 -0.00033 -0.78744 D65 -1.76388 0.00000 0.00032 -0.00073 -0.00041 -1.76430 D66 1.36193 0.00000 0.00028 -0.00066 -0.00038 1.36155 D67 0.31024 0.00000 0.00031 -0.00068 -0.00037 0.30987 D68 -2.84714 0.00000 0.00027 -0.00061 -0.00033 -2.84747 D69 -0.01477 0.00001 0.00001 0.00016 0.00017 -0.01460 D70 3.13753 0.00000 0.00001 0.00013 0.00014 3.13767 D71 3.10443 0.00000 0.00002 0.00004 0.00006 3.10449 D72 -0.02646 0.00000 0.00001 0.00001 0.00002 -0.02644 D73 2.83131 0.00000 -0.00015 0.00037 0.00023 2.83153 D74 -0.30802 0.00000 -0.00014 0.00036 0.00021 -0.30781 D75 -0.32148 0.00000 -0.00014 0.00040 0.00026 -0.32121 D76 2.82238 0.00000 -0.00014 0.00038 0.00025 2.82263 D77 3.13269 0.00000 -0.00001 0.00000 -0.00001 3.13268 D78 -0.02737 0.00000 -0.00003 0.00001 -0.00002 -0.02739 D79 -0.01115 0.00000 -0.00001 0.00001 0.00000 -0.01115 D80 3.11198 0.00000 -0.00003 0.00002 0.00000 3.11197 D81 -3.13634 0.00000 0.00001 0.00001 0.00001 -3.13633 D82 -0.00133 0.00000 0.00002 0.00001 0.00002 -0.00131 D83 0.00747 0.00000 0.00001 -0.00001 0.00000 0.00747 D84 -3.14071 0.00000 0.00002 -0.00001 0.00001 -3.14070 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00729 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11608 0.00000 0.00002 -0.00002 0.00000 -3.11608 D88 0.01585 0.00000 0.00001 -0.00001 0.00000 0.01586 D89 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D90 0.00032 0.00000 0.00001 0.00000 0.00001 0.00033 D91 0.00592 0.00000 0.00002 -0.00001 0.00001 0.00592 D92 -3.13163 0.00000 0.00001 -0.00001 0.00001 -3.13162 D93 -3.14149 0.00000 -0.00001 0.00001 -0.00001 -3.14150 D94 0.00331 0.00000 -0.00001 0.00001 0.00000 0.00330 D95 -0.00394 0.00000 -0.00001 0.00000 -0.00001 -0.00395 D96 3.14086 0.00000 -0.00001 0.00000 -0.00001 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13499 0.00000 -0.00001 0.00000 -0.00001 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00338 0.00000 -0.00001 0.00000 -0.00001 0.00338 D101 -3.10976 0.00000 -0.00001 0.00007 0.00005 -3.10971 D102 0.02732 0.00000 -0.00004 0.00006 0.00002 0.02734 D103 0.00180 0.00000 0.00000 -0.00001 -0.00001 0.00180 D104 3.13888 0.00000 -0.00002 -0.00002 -0.00004 3.13884 D105 -0.02205 0.00000 0.00002 0.00001 0.00003 -0.02202 D106 3.10887 0.00000 0.00000 -0.00006 -0.00006 3.10881 D107 -3.13286 0.00000 0.00001 0.00009 0.00010 -3.13277 D108 -0.00194 0.00000 -0.00001 0.00001 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00050 0.00000 0.00001 0.00001 0.00002 -0.00048 D111 0.00207 0.00000 0.00002 -0.00001 0.00002 0.00209 D112 -3.13754 0.00000 0.00004 0.00001 0.00005 -3.13749 D113 -3.14039 0.00000 -0.00001 0.00001 0.00001 -3.14038 D114 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D115 -0.00078 0.00000 -0.00002 -0.00001 -0.00002 -0.00081 D116 3.14029 0.00000 -0.00001 -0.00001 -0.00002 3.14027 D117 0.00068 0.00000 0.00001 0.00001 0.00002 0.00070 D118 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D119 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D121 3.13180 0.00000 -0.00001 -0.00008 -0.00010 3.13171 D122 0.00070 0.00000 0.00001 -0.00001 -0.00001 0.00070 D123 -0.00869 0.00000 -0.00002 -0.00006 -0.00007 -0.00876 D124 -3.13979 0.00000 0.00000 0.00002 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001957 0.000006 NO RMS Displacement 0.000353 0.000004 NO Predicted change in Energy=-1.899380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993003 7.927715 6.677592 2 9 0 -2.006118 10.812725 2.835492 3 9 0 2.413062 9.468083 0.000740 4 8 0 1.072888 8.393253 4.472188 5 7 0 1.117040 11.170313 5.084096 6 7 0 2.152695 10.907045 5.912952 7 7 0 2.697884 12.553082 4.461615 8 7 0 -0.511534 7.358185 6.486321 9 7 0 3.790109 4.281575 11.977993 10 6 0 3.071470 11.760821 5.501241 11 6 0 1.462192 12.146975 4.227566 12 6 0 -0.104866 10.396261 5.145624 13 6 0 -0.064432 9.169029 4.193874 14 6 0 -1.365329 8.319737 4.372459 15 6 0 -1.374217 7.104605 3.433741 16 6 0 -1.499631 7.859507 5.800630 17 6 0 -2.209327 7.235537 8.040736 18 6 0 -0.891044 7.006936 7.765397 19 6 0 2.997959 4.743865 11.267983 20 6 0 0.109595 6.428646 8.681337 21 6 0 -0.108236 6.398431 10.064229 22 6 0 0.833040 5.843526 10.916275 23 6 0 2.017505 5.315746 10.389322 24 6 0 2.251030 5.348105 9.010160 25 6 0 1.300272 5.901840 8.167096 26 6 0 0.062955 9.652167 2.751759 27 6 0 1.188503 9.324788 1.997758 28 6 0 1.314119 9.798771 0.702144 29 6 0 0.354149 10.599503 0.106042 30 6 0 -0.774421 10.932241 0.846861 31 6 0 -0.898439 10.457687 2.141371 32 1 0 4.043048 11.818296 5.971316 33 1 0 0.791535 12.526778 3.470340 34 1 0 0.903314 7.945339 5.320699 35 1 0 -2.219758 8.957526 4.136154 36 1 0 -2.757856 7.021881 8.945942 37 1 0 -1.011246 6.825770 10.485954 38 1 0 0.658600 5.825616 11.985852 39 1 0 3.169515 4.939265 8.604886 40 1 0 1.474845 5.923157 7.097895 41 1 0 1.961504 8.704456 2.430884 42 1 0 0.486837 10.952835 -0.909237 43 1 0 -1.557474 11.555666 0.432275 44 1 0 -0.946401 11.045086 4.901272 45 1 0 -0.209902 10.061651 6.177985 46 1 0 -0.495326 6.482270 3.614867 47 1 0 -2.271075 6.503626 3.600087 48 1 0 -1.365392 7.427091 2.390194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904993 0.000000 3 F 8.728036 5.419689 0.000000 4 O 4.648871 4.244160 4.790111 0.000000 5 N 5.472305 3.864997 5.515230 2.844019 0.000000 6 N 5.994939 5.174494 6.090374 3.092076 1.352366 7 N 7.660990 5.272642 5.431183 4.465972 2.190571 8 N 2.553162 5.243680 7.420761 2.763782 4.376163 9 N 9.348753 12.642685 13.124432 8.979215 10.105732 10 C 7.270099 5.812659 5.995470 4.048926 2.083868 11 C 6.607084 3.968283 5.093788 3.781776 1.344114 12 C 4.096582 3.020747 5.802697 2.419227 1.447755 13 C 4.035622 2.883935 4.879527 1.404559 2.488676 14 C 2.848972 2.997978 5.891253 2.441363 3.846345 15 C 3.717600 3.808852 5.631607 2.954202 5.045792 16 C 1.733169 4.215456 7.178816 2.944062 4.280400 17 C 1.717969 6.319187 9.538986 4.984754 5.940445 18 C 2.539564 6.327035 8.790008 4.077269 5.343733 19 C 8.191472 11.531642 12.231561 7.950268 9.114689 20 C 3.986014 7.607252 9.481397 4.743896 6.036430 21 C 4.704243 8.680011 10.819127 6.053536 7.005275 22 C 6.078559 9.902162 11.609599 6.934327 7.903773 23 C 6.760511 10.171856 11.194686 6.736158 7.951868 24 C 6.292467 9.279650 9.908083 5.590540 7.113228 25 C 4.975440 7.967121 8.980298 4.462196 6.106986 26 C 5.265433 2.373809 3.622843 2.358963 2.975845 27 C 6.429437 3.622342 2.346946 2.646493 3.596742 28 C 7.599877 4.074709 1.344989 4.030745 4.595810 29 C 7.843924 3.614722 2.351664 4.944426 5.068417 30 C 6.924356 2.342224 3.608286 4.796040 4.646338 31 C 5.600470 1.354551 4.065421 3.685204 3.637254 32 H 8.071026 6.887450 6.620282 4.774951 3.125470 33 H 6.764656 3.341836 4.901335 4.262498 2.133110 34 H 4.125864 4.781522 5.735856 0.974347 3.240696 35 H 2.849092 2.275769 6.230997 3.357505 4.114516 36 H 2.453821 7.230021 10.617859 6.047292 6.865723 37 H 4.432298 8.684190 11.342284 6.554845 7.251532 38 H 6.777216 10.756443 12.648660 7.951072 8.741292 39 H 7.114909 9.724743 9.752627 5.779712 7.445440 40 H 4.914933 7.361593 7.988513 3.627296 5.631700 41 H 6.571529 4.511156 2.587011 2.247979 3.719288 42 H 8.878097 4.500828 2.596707 5.987875 6.030298 43 H 7.363882 2.555131 4.506593 5.765463 5.379681 44 H 4.130605 2.333332 6.147205 3.360634 2.075306 45 H 3.542449 3.868173 6.737255 2.709030 2.046093 46 H 4.208086 4.652178 5.516857 2.616515 5.170697 47 H 3.467022 4.384420 6.609420 3.938697 5.954793 48 H 4.613190 3.474383 4.914453 3.348637 5.237488 6 7 8 9 10 6 N 0.000000 7 N 2.261206 0.000000 8 N 4.474514 6.433254 0.000000 9 N 9.130317 11.229725 7.624180 0.000000 10 C 1.320071 1.359436 5.761207 9.919873 0.000000 11 C 2.203350 1.321603 5.650671 11.285072 2.088334 12 C 2.438498 3.602104 3.345557 9.962002 3.475284 13 C 3.300240 4.376516 2.955397 9.966805 4.273228 14 C 4.630743 5.868464 2.474260 10.036406 5.727163 15 C 5.748404 6.879276 3.182259 10.375163 6.761586 16 C 4.758108 6.437526 1.303009 8.884974 6.017047 17 C 6.085611 8.072615 2.305157 7.760227 7.403651 18 C 5.282683 7.386143 1.379651 6.861979 6.589942 19 C 8.208265 10.363424 6.481937 1.159882 9.082862 20 C 5.647500 7.874897 2.463318 5.387397 6.878793 21 C 6.532419 8.783127 3.726285 4.831217 7.725711 22 C 7.239748 9.495179 4.870992 3.508731 8.327517 23 C 7.163713 9.379747 5.079469 2.595286 8.157400 24 C 6.364289 8.532329 4.247581 3.509171 7.355852 25 C 5.555166 7.740991 2.868551 4.831923 6.676196 26 C 3.991851 4.275718 4.420334 11.307446 4.588816 27 C 4.331506 4.332517 5.186989 11.480742 4.664142 28 C 5.392959 4.861549 6.538056 12.795107 5.474419 29 C 6.086835 5.317949 7.208572 13.880391 6.151477 30 C 5.850976 5.267872 6.681803 13.746577 6.094315 31 C 4.871978 4.765265 5.351187 12.525413 5.361629 32 H 2.099337 2.151412 6.395470 9.640867 1.080850 33 H 3.231509 2.148833 6.124417 12.221087 3.147913 34 H 3.268549 5.018944 1.924895 8.128734 4.392197 35 H 5.106465 6.100586 3.316506 10.930575 6.141581 36 H 6.957516 8.970422 3.347954 7.718708 8.264657 37 H 6.897802 9.102330 4.065740 5.634901 8.116074 38 H 8.058123 10.297166 5.827763 3.491485 9.115853 39 H 6.625317 8.680976 4.887700 3.492212 7.495056 40 H 5.167466 7.238902 2.525673 5.645405 6.259140 41 H 4.124652 4.413395 4.937098 10.679559 4.472191 42 H 7.022780 6.024580 8.283268 14.882809 6.958980 43 H 6.650105 5.944619 7.440720 14.656489 6.867579 44 H 3.262966 3.968396 4.036673 10.874723 4.124988 45 H 2.523251 4.196233 2.737660 9.113148 3.756669 46 H 5.645515 6.911464 3.002123 9.651419 6.644061 47 H 6.656514 7.875830 3.486632 10.576614 7.732740 48 H 6.074277 6.861252 4.184743 11.331343 6.938701 11 12 13 14 15 11 C 0.000000 12 C 2.522598 0.000000 13 C 3.346622 1.553563 0.000000 14 C 4.760633 2.549216 1.563817 0.000000 15 C 5.839596 3.921325 2.560310 1.535518 0.000000 16 C 5.443282 2.968084 2.521172 1.506493 2.487523 17 C 7.220979 4.774998 4.810125 3.917151 4.683904 18 C 6.668881 4.355319 4.256020 3.668844 4.359614 19 C 10.331123 8.891591 8.888382 8.909175 9.277089 20 C 7.373254 5.318761 5.260922 4.931333 5.495078 21 C 8.341381 6.338402 6.491471 6.137422 6.787103 22 C 9.212391 7.409958 7.553483 7.333892 7.902571 23 C 9.216360 7.603450 7.587214 7.527959 7.942538 24 C 8.349857 6.780027 6.569432 6.589152 6.879256 25 C 7.385651 5.594956 5.321977 5.229811 5.568141 26 C 3.218686 2.512454 1.526220 2.538117 3.003438 27 C 3.607172 3.567901 2.533187 3.629242 3.682227 28 C 4.238466 4.702661 3.806463 4.778933 4.684795 29 C 4.539757 5.064522 4.351073 5.133834 5.125928 30 C 4.231688 4.383484 3.849090 4.427662 4.658594 31 C 3.574701 3.107904 2.563001 3.125152 3.624878 32 H 3.132013 4.461966 5.200895 6.636776 7.616097 33 H 1.080473 2.854682 3.539867 4.813011 5.838816 34 H 4.377331 2.655954 1.924496 2.487182 3.074832 35 H 4.872135 2.749865 2.166447 1.092092 2.154446 36 H 8.144843 5.732994 5.869150 4.953817 5.683807 37 H 8.579076 6.487608 6.780677 6.303343 7.067051 38 H 10.039739 8.262106 8.509766 8.263213 8.882948 39 H 8.603893 7.243402 6.914214 7.064407 7.216297 40 H 6.853821 5.129864 4.619350 4.608490 4.789467 41 H 3.915140 3.808136 2.725506 3.871117 3.833051 42 H 5.363211 6.109110 5.433931 6.185470 6.093755 43 H 4.885926 5.066552 4.698387 5.102275 5.371622 44 H 2.733013 1.090350 2.190403 2.807609 4.226590 45 H 3.308868 1.090305 2.180511 2.762101 4.198884 46 H 6.024630 4.220782 2.782013 2.169594 1.092043 47 H 6.795469 4.715267 3.510873 2.171449 1.092337 48 H 5.800731 4.242321 2.824908 2.173980 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431271 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734823 6.613576 5.702100 0.000000 20 C 3.596587 2.537487 1.474667 4.227515 0.000000 21 C 4.716884 3.034775 2.503537 3.719551 1.400270 22 C 5.972885 4.411623 3.775450 2.453534 2.420886 23 C 6.316412 5.202650 4.266704 1.435404 2.792111 24 C 5.538563 4.939329 3.764809 2.453727 2.421041 25 C 4.155969 3.756594 2.486859 3.720019 1.399886 26 C 3.866642 6.243127 5.748384 10.258253 6.749308 27 C 4.882106 7.240704 6.554587 10.497431 7.363552 28 C 6.137793 8.534622 7.908642 11.833189 8.745064 29 C 6.585773 8.991498 8.551184 12.878942 9.538948 30 C 5.874304 8.214402 7.955360 12.693566 9.079804 31 C 4.527930 6.848590 6.598288 11.450971 7.747287 32 H 6.813401 8.023488 7.121318 8.899127 7.201707 33 H 5.697641 7.608608 7.193555 11.235892 8.050263 34 H 2.451907 4.194157 3.174408 7.071574 3.771503 35 H 2.120073 4.267448 4.329167 9.789918 5.699105 36 H 3.489661 1.079783 2.208823 6.611403 2.940105 37 H 4.822799 2.753616 2.729231 4.584716 2.161165 38 H 6.859420 5.077089 4.648566 2.675467 3.403656 39 H 6.180016 5.875634 4.633373 2.675761 3.404000 40 H 3.778869 4.022985 2.686552 4.593500 2.150980 41 H 4.903936 7.143108 6.282963 9.739345 6.904856 42 H 7.650951 10.059305 9.629015 13.897544 10.610829 43 H 6.517989 8.773660 8.655042 13.585477 9.854566 44 H 3.356013 5.095476 4.951053 9.787664 6.059334 45 H 2.579774 3.931216 3.509290 8.029776 4.423525 46 H 2.771818 4.805572 4.202233 8.590418 5.102737 47 H 2.697393 4.500985 4.416742 9.468690 5.611800 48 H 3.440360 5.716427 5.412424 10.249569 6.538421 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789333 2.426811 1.399167 0.000000 25 C 2.414458 2.789210 2.407533 1.386117 0.000000 26 C 8.005518 9.042019 8.997621 7.904442 6.702372 27 C 8.678309 9.580474 9.336916 8.131221 7.056189 28 C 10.061513 10.963753 10.697368 9.471503 8.420914 29 C 10.817961 11.819890 11.680354 10.509931 9.377835 30 C 10.293644 11.396142 11.419212 10.342890 9.121136 31 C 8.937207 10.064166 10.147462 9.121801 7.867620 32 H 7.959901 8.393727 8.118174 7.369483 6.881041 33 H 9.046855 10.005475 10.068480 9.184393 8.136838 34 H 5.090897 5.977711 5.817828 4.708937 3.526393 35 H 6.793348 8.061428 8.385647 7.534707 6.162494 36 H 2.942745 4.262073 5.272411 5.281533 4.281297 37 H 1.084388 2.133394 3.385682 3.873487 3.402038 38 H 2.146809 1.083857 2.157660 3.408606 3.873041 39 H 3.873306 3.408713 2.157099 1.083980 2.147622 40 H 3.395757 3.872762 3.390711 2.142407 1.083569 41 H 8.238297 9.025532 8.650042 7.391603 6.418413 42 H 11.895951 12.886723 12.719164 11.529085 10.418928 43 H 11.021430 12.176098 12.282502 11.252495 9.997996 44 H 6.996431 8.148798 8.469284 7.717650 6.493545 45 H 5.341574 6.428974 6.724605 6.024526 4.851929 46 H 6.461512 7.448699 7.319039 6.159382 4.927866 47 H 6.817189 7.974827 8.117677 7.145176 5.828742 48 H 7.844067 8.946219 8.937998 7.824617 6.542534 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405790 1.385300 0.000000 29 C 2.825253 2.428916 1.384937 0.000000 30 C 2.443035 2.785954 2.380692 1.390395 0.000000 31 C 1.394888 2.378952 2.720470 2.394087 1.384318 32 H 5.558669 5.491372 6.268151 7.035259 7.088945 33 H 3.051323 3.546663 3.921483 3.901820 3.446361 34 H 3.196704 3.609176 4.993498 5.876973 5.634856 35 H 2.758597 4.040280 4.998840 5.055975 4.099749 36 H 7.296800 8.315912 9.604807 10.031340 9.209779 37 H 8.304228 9.117755 10.486610 11.128698 10.480043 38 H 10.013280 10.596557 11.980724 12.806739 12.337272 39 H 8.131498 8.173822 9.461006 10.592211 10.566804 40 H 5.898122 6.137139 7.480097 8.485880 8.320188 41 H 2.146068 1.081637 2.145967 3.402893 3.867485 42 H 3.908235 3.404922 2.147744 1.083163 2.162193 43 H 3.410147 3.868843 3.377211 2.162170 1.083381 44 H 2.753075 3.993449 4.929090 4.988406 4.059625 45 H 3.461380 4.469094 5.690042 6.121758 5.431159 46 H 3.332399 3.678346 4.770454 5.475862 5.248046 47 H 4.010071 4.742899 5.666539 5.989687 5.425205 48 H 2.668683 3.205876 3.956534 4.270640 3.875203 31 32 33 34 35 31 C 0.000000 32 H 6.398283 0.000000 33 H 2.983841 4.162831 0.000000 34 H 4.434674 5.028024 4.942256 0.000000 35 H 2.824097 7.125627 4.717070 3.490164 0.000000 36 H 7.846297 8.837776 8.537229 5.234437 5.212517 37 H 9.101407 8.417431 9.217936 5.621284 6.806236 38 H 10.990644 9.140095 10.836844 6.998384 8.928134 39 H 9.422222 7.417535 9.465131 4.995802 8.072191 40 H 7.124715 6.528208 7.565307 2.752143 5.624001 41 H 3.367033 5.153978 4.130308 3.169709 4.522714 42 H 3.386793 7.793437 4.663778 6.930410 6.063240 43 H 2.135625 7.881358 3.961154 6.556419 4.572491 44 H 2.822125 5.161148 2.695069 3.633977 2.562176 45 H 4.114022 4.606093 3.796191 2.540268 3.070454 46 H 4.258830 7.390728 6.181664 2.647004 3.061421 47 H 4.432446 8.587001 6.758311 3.887902 2.512295 48 H 3.076438 7.833156 5.641440 3.742120 2.473974 36 37 38 39 40 36 H 0.000000 37 H 2.336824 0.000000 38 H 4.726974 2.457313 0.000000 39 H 6.291848 4.957427 4.303631 0.000000 40 H 4.747445 4.298174 4.956601 2.472039 0.000000 41 H 8.218844 8.789247 10.063931 7.331730 5.454672 42 H 11.095268 12.211768 13.878083 11.570580 9.507259 43 H 9.720013 11.124152 13.085473 11.528780 9.238539 44 H 5.985558 6.999679 8.944841 8.242486 6.076325 45 H 4.836720 5.447172 7.240830 6.599178 4.561988 46 H 5.816407 6.898986 8.475620 6.380613 4.040503 47 H 5.392931 7.007575 8.908633 7.556140 5.157859 48 H 6.714237 8.125782 9.936696 8.085608 5.700105 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950459 2.518386 0.000000 44 H 4.476302 5.985373 4.539387 0.000000 45 H 4.538474 7.176932 6.087792 1.771884 0.000000 46 H 3.517945 6.435690 6.082466 4.762100 4.411690 47 H 4.911762 6.909091 6.005611 4.906393 4.853198 48 H 3.563923 5.171834 4.573344 4.423906 4.756408 46 47 48 46 H 0.000000 47 H 1.775938 0.000000 48 H 1.774690 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318747 0.0729723 0.0655506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4629549378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4204992913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000219 0.000107 -0.000113 Rot= 1.000000 -0.000004 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3660 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3408 3305. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775722 A.U. after 6 cycles NFock= 6 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 -0.000001852 0.000009577 0.000004710 2 9 0.000001525 -0.000001927 0.000000939 3 9 0.000001594 -0.000001576 -0.000003675 4 8 0.000004282 -0.000007148 0.000008578 5 7 0.000000589 0.000003887 -0.000004899 6 7 0.000003329 0.000000779 0.000013385 7 7 0.000001813 0.000002038 -0.000002852 8 7 -0.000009552 0.000005179 -0.000004726 9 7 -0.000004236 -0.000000604 -0.000005769 10 6 -0.000006078 -0.000010646 -0.000008812 11 6 0.000001837 -0.000003799 0.000001997 12 6 0.000004853 -0.000008721 -0.000002774 13 6 -0.000005804 0.000011182 -0.000005014 14 6 0.000001742 0.000002831 0.000003638 15 6 -0.000002721 0.000003661 0.000001337 16 6 0.000006288 -0.000011725 0.000001889 17 6 -0.000002621 -0.000003433 -0.000003402 18 6 0.000002335 0.000002192 0.000004441 19 6 0.000006006 -0.000006403 0.000003779 20 6 -0.000000472 0.000000620 0.000000166 21 6 0.000001876 -0.000002437 -0.000000544 22 6 -0.000000972 0.000000265 -0.000004290 23 6 -0.000001093 -0.000000791 -0.000001604 24 6 -0.000004287 0.000000085 -0.000002136 25 6 0.000002188 -0.000001688 -0.000000034 26 6 0.000000284 0.000003241 0.000003127 27 6 0.000003845 -0.000002229 -0.000003233 28 6 -0.000008005 0.000000854 0.000006329 29 6 0.000000703 0.000001322 -0.000003631 30 6 0.000002016 0.000000127 0.000000018 31 6 -0.000001793 0.000005656 0.000004570 32 1 0.000001813 -0.000001821 -0.000001618 33 1 0.000002292 0.000001883 0.000000057 34 1 0.000006923 -0.000000468 -0.000002317 35 1 -0.000003417 0.000003668 0.000000885 36 1 0.000000899 0.000001459 0.000001204 37 1 0.000000786 0.000000334 0.000001837 38 1 0.000000540 -0.000000983 0.000000536 39 1 -0.000000151 -0.000002587 -0.000002077 40 1 -0.000000284 -0.000000621 -0.000000970 41 1 -0.000001987 0.000000900 -0.000001402 42 1 -0.000001532 0.000000612 0.000001005 43 1 -0.000001117 0.000002035 0.000001253 44 1 0.000001974 0.000002608 -0.000000358 45 1 0.000002503 0.000000662 0.000001378 46 1 -0.000002824 0.000001397 -0.000000112 47 1 -0.000002423 0.000000809 0.000000372 48 1 -0.000001615 -0.000000255 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013385 RMS 0.000003834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015001 RMS 0.000002540 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.25D-08 DEPred=-1.90D-08 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.66D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00206 0.00296 0.00355 0.00757 0.00896 Eigenvalues --- 0.01027 0.01116 0.01296 0.01539 0.01635 Eigenvalues --- 0.01798 0.01872 0.02055 0.02103 0.02114 Eigenvalues --- 0.02156 0.02163 0.02189 0.02192 0.02198 Eigenvalues --- 0.02206 0.02217 0.02222 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02274 0.02278 0.02365 Eigenvalues --- 0.02403 0.02464 0.02531 0.02582 0.03043 Eigenvalues --- 0.04310 0.04583 0.04819 0.05091 0.05379 Eigenvalues --- 0.05552 0.05617 0.05921 0.05989 0.06547 Eigenvalues --- 0.06927 0.08403 0.08460 0.09482 0.12682 Eigenvalues --- 0.15610 0.15725 0.15908 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16025 0.16150 0.16904 0.17675 Eigenvalues --- 0.18782 0.19236 0.20632 0.22023 0.22277 Eigenvalues --- 0.22567 0.22880 0.23307 0.23385 0.23701 Eigenvalues --- 0.23903 0.24591 0.24633 0.24962 0.24970 Eigenvalues --- 0.25013 0.25072 0.25306 0.25684 0.25915 Eigenvalues --- 0.27295 0.27525 0.28858 0.29789 0.30159 Eigenvalues --- 0.31090 0.32793 0.34223 0.34510 0.34580 Eigenvalues --- 0.34596 0.34615 0.34829 0.35057 0.35289 Eigenvalues --- 0.35396 0.35503 0.35549 0.35560 0.35569 Eigenvalues --- 0.35608 0.35811 0.35891 0.36054 0.36452 Eigenvalues --- 0.38680 0.39863 0.40431 0.42017 0.42593 Eigenvalues --- 0.43131 0.43610 0.45598 0.45837 0.46644 Eigenvalues --- 0.46788 0.46850 0.46986 0.47126 0.47606 Eigenvalues --- 0.47828 0.48225 0.49395 0.50391 0.52226 Eigenvalues --- 0.52886 0.53593 0.54050 0.56194 0.59775 Eigenvalues --- 0.64243 0.66606 1.28004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.56849104D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77524 0.28483 -0.02548 -0.04723 0.01264 Iteration 1 RMS(Cart)= 0.00024277 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 3.27521 0.00000 0.00000 0.00002 0.00001 3.27523 R2 3.24649 0.00000 0.00000 -0.00001 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54166 0.00000 0.00000 0.00001 0.00001 2.54167 R5 2.65423 0.00002 0.00000 0.00002 0.00002 2.65425 R6 1.84125 0.00000 0.00001 -0.00002 -0.00002 1.84123 R7 2.55560 0.00000 0.00000 0.00001 0.00001 2.55561 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 -0.00001 0.00000 -0.00001 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49747 -0.00001 0.00000 -0.00001 -0.00001 2.49746 R13 2.46233 -0.00001 0.00000 -0.00002 -0.00002 2.46231 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19186 -0.00001 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93581 -0.00001 0.00001 -0.00004 -0.00003 2.93578 R19 2.06046 0.00000 0.00000 0.00001 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00001 0.00001 0.00000 0.00000 2.95519 R22 2.88414 0.00000 0.00001 -0.00002 -0.00002 2.88412 R23 2.90171 0.00000 0.00001 -0.00002 -0.00001 2.90170 R24 2.84686 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06375 0.00000 0.00000 0.00001 0.00001 2.06376 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00001 0.00001 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 -0.00001 0.00000 2.78671 R32 2.71252 0.00000 0.00000 0.00002 0.00001 2.71253 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64540 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 -0.00001 -0.00001 2.61783 R46 2.04400 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00001 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86037 0.00001 0.00001 0.00003 0.00004 1.86041 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11322 0.00000 0.00000 -0.00001 -0.00001 2.11321 A5 2.25532 0.00000 0.00000 -0.00001 -0.00001 2.25531 A6 1.78846 -0.00001 0.00001 -0.00003 -0.00002 1.78843 A7 1.78575 0.00000 0.00000 -0.00002 -0.00001 1.78573 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.00884 0.00001 -0.00001 0.00003 0.00002 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15153 0.00000 0.00001 -0.00003 -0.00002 2.15151 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00000 0.00001 0.00001 2.14437 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20987 A15 1.95449 -0.00001 -0.00001 0.00000 -0.00001 1.95448 A16 1.90046 0.00000 0.00000 -0.00003 -0.00003 1.90043 A17 1.86046 0.00000 0.00001 -0.00001 0.00000 1.86047 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91786 0.00000 0.00001 0.00002 0.00002 1.91789 A20 1.89701 0.00000 -0.00001 0.00003 0.00002 1.89704 A21 1.91345 0.00000 0.00000 0.00001 0.00001 1.91346 A22 1.92944 0.00000 0.00002 -0.00001 0.00001 1.92945 A23 1.86972 0.00000 0.00001 -0.00001 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 -0.00002 0.00000 -0.00002 1.90811 A26 1.92758 0.00000 -0.00001 0.00001 0.00000 1.92758 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92659 0.00001 0.00000 0.00002 0.00002 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00001 -0.00002 -0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 -0.00001 1.90217 A32 1.88998 0.00000 -0.00001 0.00001 0.00000 1.88998 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92877 0.00000 0.00000 0.00002 0.00001 1.92878 A36 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A37 1.89675 0.00000 0.00000 -0.00001 -0.00001 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14656 0.00000 0.00000 -0.00002 -0.00002 2.14654 A41 2.15174 0.00000 0.00000 0.00002 0.00002 2.15176 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10967 0.00000 0.00000 0.00001 0.00000 2.10967 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99296 0.00000 0.00000 0.00000 0.00000 1.99296 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20841 0.00000 0.00000 0.00001 0.00001 2.20842 A48 2.11334 0.00000 0.00000 0.00001 0.00001 2.11334 A49 2.09042 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07943 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10628 0.00000 0.00000 0.00000 0.00000 2.10628 A52 2.10032 0.00000 0.00000 0.00001 0.00001 2.10032 A53 2.07644 0.00000 0.00000 -0.00001 -0.00001 2.07643 A54 2.08790 0.00000 0.00000 0.00001 0.00001 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 -0.00001 0.00000 2.09610 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09277 0.00000 0.00000 0.00001 0.00000 2.09278 A59 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09856 A60 2.08780 0.00000 0.00000 0.00001 0.00001 2.08781 A61 2.09581 0.00000 0.00000 -0.00001 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A66 2.09928 0.00001 0.00000 0.00001 0.00001 2.09929 A67 2.13975 -0.00001 0.00000 -0.00002 -0.00002 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08888 0.00000 0.00000 0.00001 0.00001 2.08889 A71 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.13829 0.00000 0.00000 0.00001 0.00001 2.13830 A75 2.06196 0.00000 0.00000 -0.00001 -0.00001 2.06196 A76 2.10265 0.00000 0.00000 0.00001 0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 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1.36150 D67 0.30987 0.00000 0.00001 -0.00019 -0.00018 0.30969 D68 -2.84747 0.00000 0.00002 -0.00008 -0.00006 -2.84752 D69 -0.01460 0.00000 -0.00007 -0.00001 -0.00008 -0.01468 D70 3.13767 0.00000 -0.00005 0.00000 -0.00005 3.13761 D71 3.10449 0.00000 -0.00002 0.00003 0.00001 3.10450 D72 -0.02644 0.00000 0.00000 0.00004 0.00004 -0.02639 D73 2.83153 0.00000 -0.00002 0.00019 0.00017 2.83171 D74 -0.30781 0.00000 -0.00002 0.00020 0.00018 -0.30763 D75 -0.32121 0.00000 -0.00004 0.00018 0.00014 -0.32107 D76 2.82263 0.00000 -0.00005 0.00019 0.00014 2.82277 D77 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D78 -0.02739 0.00000 0.00000 0.00000 0.00000 -0.02739 D79 -0.01115 0.00000 0.00000 -0.00001 0.00000 -0.01115 D80 3.11197 0.00000 0.00000 -0.00001 -0.00001 3.11196 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00131 0.00000 0.00000 0.00002 0.00001 -0.00130 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14070 0.00000 0.00000 0.00002 0.00002 -3.14068 D85 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11608 0.00000 0.00000 0.00000 0.00000 -3.11608 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13788 0.00000 0.00000 0.00001 0.00000 3.13788 D90 0.00033 0.00000 0.00000 0.00001 0.00000 0.00034 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00001 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 -0.00001 0.00000 -3.14150 D94 0.00330 0.00000 0.00000 -0.00001 0.00000 0.00330 D95 -0.00395 0.00000 0.00000 -0.00001 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 -0.00001 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 -0.00001 -0.00001 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00337 D101 -3.10971 0.00000 -0.00001 0.00000 -0.00001 -3.10972 D102 0.02734 0.00000 0.00000 -0.00001 -0.00001 0.02733 D103 0.00180 0.00000 0.00000 -0.00001 -0.00001 0.00179 D104 3.13884 0.00000 0.00000 -0.00002 -0.00001 3.13883 D105 -0.02202 0.00000 -0.00002 0.00000 -0.00002 -0.02203 D106 3.10881 0.00000 0.00001 0.00000 0.00001 3.10881 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00002 -3.13278 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 -0.00001 0.00002 0.00001 -0.00047 D111 0.00209 0.00000 0.00000 0.00001 0.00001 0.00210 D112 -3.13749 0.00000 -0.00001 0.00003 0.00002 -3.13748 D113 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00001 -0.00002 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14114 0.00000 0.00000 0.00001 0.00002 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13171 0.00000 0.00002 -0.00001 0.00002 3.13172 D122 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D123 -0.00876 0.00000 0.00002 -0.00001 0.00001 -0.00875 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001561 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-5.996753D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927961 6.677697 2 9 0 -2.006102 10.812594 2.835571 3 9 0 2.413157 9.468225 0.000818 4 8 0 1.073000 8.393271 4.472267 5 7 0 1.116997 11.170481 5.083920 6 7 0 2.152810 10.907386 5.912642 7 7 0 2.697633 12.553272 4.460973 8 7 0 -0.511519 7.358120 6.486399 9 7 0 3.789905 4.281170 11.978039 10 6 0 3.071462 11.761133 5.500607 11 6 0 1.461923 12.147067 4.227214 12 6 0 -0.104792 10.396272 5.145669 13 6 0 -0.064338 9.169038 4.193949 14 6 0 -1.365235 8.319742 4.372537 15 6 0 -1.374122 7.104615 3.433823 16 6 0 -1.499566 7.859503 5.800699 17 6 0 -2.209324 7.235646 8.040818 18 6 0 -0.891056 7.006939 7.765486 19 6 0 2.997801 4.743545 11.268038 20 6 0 0.109539 6.428571 8.681420 21 6 0 -0.108353 6.398214 10.064296 22 6 0 0.832887 5.843232 10.916329 23 6 0 2.017381 5.315514 10.389386 24 6 0 2.250966 5.348020 9.010240 25 6 0 1.300246 5.901832 8.167186 26 6 0 0.063045 9.652175 2.751842 27 6 0 1.188617 9.324861 1.997842 28 6 0 1.314197 9.798850 0.702230 29 6 0 0.354187 10.599530 0.106124 30 6 0 -0.774402 10.932199 0.846944 31 6 0 -0.898394 10.457640 2.141457 32 1 0 4.043125 11.818739 5.970490 33 1 0 0.791107 12.526736 3.470060 34 1 0 0.903490 7.945379 5.320792 35 1 0 -2.219661 8.957537 4.136217 36 1 0 -2.757866 7.022067 8.946035 37 1 0 -1.011385 6.825503 10.486030 38 1 0 0.658396 5.825213 11.985897 39 1 0 3.169476 4.939232 8.604968 40 1 0 1.474874 5.923272 7.097995 41 1 0 1.961660 8.704584 2.430965 42 1 0 0.486852 10.952867 -0.909155 43 1 0 -1.557498 11.555571 0.432356 44 1 0 -0.946433 11.044997 4.901393 45 1 0 -0.209630 10.061695 6.178062 46 1 0 -0.495256 6.482259 3.614980 47 1 0 -2.270999 6.503652 3.600142 48 1 0 -1.365253 7.427087 2.390271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728043 5.419687 0.000000 4 O 4.648881 4.244145 4.790136 0.000000 5 N 5.472242 3.864829 5.515037 2.844107 0.000000 6 N 5.995062 5.174351 6.090043 3.092158 1.352371 7 N 7.660920 5.272287 5.430601 4.466001 2.190567 8 N 2.553162 5.243636 7.420851 2.763868 4.376426 9 N 9.348761 12.642702 13.124587 8.979285 10.106231 10 C 7.270173 5.812384 5.994871 4.048930 2.083850 11 C 6.606913 3.967958 5.093473 3.781837 1.344113 12 C 4.096453 3.020738 5.802657 2.419230 1.447750 13 C 4.035572 2.883906 4.879533 1.404568 2.488649 14 C 2.848964 2.997881 5.891281 2.441381 3.846330 15 C 3.717675 3.808729 5.631666 2.954218 5.045767 16 C 1.733176 4.215366 7.178859 2.944102 4.280508 17 C 1.717967 6.319055 9.539043 4.984807 5.940588 18 C 2.539562 6.326959 8.790098 4.077343 5.343983 19 C 8.191483 11.531648 12.231707 7.950338 9.115165 20 C 3.986012 7.607204 9.481509 4.743973 6.036778 21 C 4.704240 8.680016 10.819269 6.053647 7.005724 22 C 6.078556 9.902175 11.609746 6.934428 7.904258 23 C 6.760515 10.171845 11.194820 6.736227 7.952314 24 C 6.292466 9.279587 9.908182 5.590560 7.113573 25 C 4.975440 7.967036 8.980384 4.462213 6.107272 26 C 5.265372 2.373806 3.622844 2.358963 2.975677 27 C 6.429431 3.622343 2.346946 2.646508 3.596570 28 C 7.599846 4.074704 1.344992 4.030758 4.595592 29 C 7.843848 3.614725 2.351659 4.944438 5.068167 30 C 6.924228 2.342227 3.608280 4.796041 4.646088 31 C 5.600337 1.354549 4.065421 3.685198 3.637036 32 H 8.071192 6.887176 6.619569 4.774950 3.125455 33 H 6.764354 3.341442 4.901140 4.262559 2.133114 34 H 4.125950 4.781524 5.735876 0.974339 3.240829 35 H 2.849047 2.275638 6.230998 3.357520 4.114432 36 H 2.453823 7.229870 10.617913 6.047341 6.865846 37 H 4.432298 8.684232 11.342448 6.554991 7.252009 38 H 6.777212 10.756486 12.648827 7.951192 8.741824 39 H 7.114909 9.724656 9.752702 5.779691 7.445731 40 H 4.914932 7.361449 7.988553 3.627237 5.631853 41 H 6.571581 4.511158 2.587009 2.248009 3.719176 42 H 8.878016 4.500830 2.596703 5.987888 6.030040 43 H 7.363712 2.555132 4.506589 5.765460 5.379430 44 H 4.130285 2.333352 6.147251 3.360640 2.075284 45 H 3.542475 3.868257 6.737178 2.708969 2.046093 46 H 4.208158 4.652090 5.516976 2.616550 5.170742 47 H 3.467155 4.384259 6.609474 3.938730 5.954780 48 H 4.613261 3.474283 4.914480 3.348626 5.237395 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474946 6.433554 0.000000 9 N 9.131037 11.230628 7.624170 0.000000 10 C 1.320068 1.359438 5.761603 9.920843 0.000000 11 C 2.203361 1.321599 5.650876 11.285703 2.088322 12 C 2.438494 3.602088 3.345647 9.962149 3.475258 13 C 3.300228 4.376394 2.955457 9.966870 4.273120 14 C 4.630817 5.868347 2.474259 10.036392 5.727129 15 C 5.748467 6.879106 3.182227 10.375097 6.761508 16 C 4.758358 6.437609 1.302999 8.884959 6.017232 17 C 6.085969 8.072834 2.305159 7.760243 7.404013 18 C 5.283147 7.386494 1.379652 6.861983 6.590417 19 C 8.208971 10.364269 6.481929 1.159879 9.083789 20 C 5.648086 7.875428 2.463309 5.387403 6.879447 21 C 6.533125 8.783822 3.726300 4.831221 7.726538 22 C 7.240493 9.495975 4.870995 3.508735 8.328434 23 C 7.164399 9.380510 5.079457 2.595289 8.158263 24 C 6.364848 8.532936 4.247540 3.509178 7.356545 25 C 5.555665 7.741471 2.868504 4.831929 6.676771 26 C 3.991658 4.275341 4.420377 11.307514 4.588463 27 C 4.331248 4.332064 5.187069 11.480847 4.663678 28 C 5.392636 4.860955 6.538121 12.795225 5.473844 29 C 6.086499 5.317288 7.208613 13.880497 6.150883 30 C 5.850682 5.267268 6.681811 13.746648 6.093799 31 C 4.871751 4.764791 5.351189 12.525464 5.361226 32 H 2.099333 2.151401 6.395941 9.642080 1.080849 33 H 3.231523 2.148826 6.124518 12.221614 3.147903 34 H 3.268727 5.019055 1.925036 8.128761 4.392314 35 H 5.106477 6.100374 3.316510 10.930574 6.141474 36 H 6.957867 8.970645 3.347957 7.718734 8.265034 37 H 6.898534 9.103047 4.065783 5.634900 8.116929 38 H 8.058919 10.298045 5.827777 3.491486 9.116854 39 H 6.625790 8.681528 4.887646 3.492217 7.495665 40 H 5.167789 7.239193 2.525588 5.645413 6.259502 41 H 4.124433 4.413047 4.937218 10.679685 4.471785 42 H 7.022421 6.023880 8.283307 14.882925 6.958345 43 H 6.649817 5.944014 7.440706 14.656548 6.867074 44 H 3.262954 3.968385 4.036639 10.874794 4.124971 45 H 2.523245 4.196252 2.737796 9.113203 3.756675 46 H 5.645641 6.911400 3.002074 9.651329 6.644064 47 H 6.656622 7.875674 3.486598 10.576537 7.732708 48 H 6.074237 6.860949 4.184720 11.331273 6.938487 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346526 1.553548 0.000000 14 C 4.760500 2.549202 1.563820 0.000000 15 C 5.839431 3.921304 2.560307 1.535512 0.000000 16 C 5.443297 2.968107 2.521192 1.506490 2.487509 17 C 7.221058 4.774987 4.810132 3.917145 4.683923 18 C 6.669092 4.355368 4.256056 3.668841 4.359610 19 C 10.331711 8.891727 8.888443 8.909163 9.277030 20 C 7.373608 5.318846 5.260969 4.931324 5.495049 21 C 8.341859 6.338563 6.491562 6.137437 6.787072 22 C 9.212941 7.410124 7.553568 7.333897 7.902523 23 C 9.216887 7.603571 7.587268 7.527944 7.942483 24 C 8.350267 6.780070 6.569434 6.589106 6.879194 25 C 7.385965 5.594970 5.321968 5.229765 5.568093 26 C 3.218395 2.512421 1.526211 2.538113 3.003434 27 C 3.606888 3.567863 2.533193 3.629271 3.682278 28 C 4.238097 4.702616 3.806459 4.778941 4.684823 29 C 4.539310 5.064483 4.351067 5.133822 5.125921 30 C 4.231227 4.383450 3.849074 4.427621 4.658541 31 C 3.574303 3.107871 2.562980 3.125104 3.624818 32 H 3.131998 4.461945 5.200794 6.636776 7.616050 33 H 1.080475 2.854676 3.539764 4.812803 5.838572 34 H 4.377435 2.655970 1.924528 2.487257 3.074907 35 H 4.871904 2.749841 2.166445 1.092096 2.154440 36 H 8.144907 5.732961 5.869148 4.953813 5.683841 37 H 8.579573 6.487816 6.780806 6.303392 7.067043 38 H 10.040351 8.262309 8.509874 8.263232 8.882903 39 H 8.604263 7.243402 6.914181 7.064341 7.216226 40 H 6.853989 5.129781 4.619270 4.608406 4.789416 41 H 3.914963 3.808103 2.725527 3.871180 3.833154 42 H 5.362758 6.109070 5.433924 6.185455 6.093745 43 H 4.885461 5.066522 4.698366 5.102214 5.371540 44 H 2.732994 1.090355 2.190385 2.807508 4.226499 45 H 3.308879 1.090307 2.180516 2.762199 4.198954 46 H 6.024569 4.220779 2.782028 2.169585 1.092040 47 H 6.795297 4.715252 3.510875 2.171448 1.092340 48 H 5.800474 4.242292 2.824895 2.173986 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226553 1.365996 0.000000 19 C 7.734811 6.613597 5.702107 0.000000 20 C 3.596573 2.537492 1.474664 4.227524 0.000000 21 C 4.716895 3.034771 2.503537 3.719558 1.400266 22 C 5.972885 4.411624 3.775447 2.453541 2.420882 23 C 6.316395 5.202664 4.266705 1.435410 2.792114 24 C 5.538519 4.939342 3.764801 2.453733 2.421037 25 C 4.155922 3.756609 2.486851 3.720027 1.399883 26 C 3.866647 6.243119 5.748409 10.258316 6.749347 27 C 4.882144 7.240744 6.554656 10.497530 7.363636 28 C 6.137811 8.534641 7.908698 11.833298 8.745140 29 C 6.585768 8.991478 8.551208 12.879037 9.538997 30 C 5.874267 8.214336 7.955344 12.693626 9.079814 31 C 4.527889 6.848521 6.598264 11.451013 7.747287 32 H 6.813648 8.023971 7.121908 8.900286 7.202510 33 H 5.697554 7.608550 7.193644 11.236370 8.050492 34 H 2.452012 4.194266 3.174522 7.071606 3.771590 35 H 2.120074 4.267426 4.329159 9.789919 5.699098 36 H 3.489664 1.079784 2.208824 6.611434 2.940114 37 H 4.822841 2.753604 2.729241 4.584719 2.161166 38 H 6.859432 5.077084 4.648564 2.675470 3.403653 39 H 6.179957 5.875651 4.633364 2.675763 3.403996 40 H 3.778791 4.023003 2.686540 4.593509 2.150977 41 H 4.904014 7.143201 6.283080 9.739470 6.904982 42 H 7.650942 10.059280 9.629038 13.897647 10.610879 43 H 6.517928 8.773558 8.654998 13.585523 9.854552 44 H 3.355902 5.095295 4.950960 9.787719 6.059296 45 H 2.579919 3.931308 3.509385 8.029830 4.423602 46 H 2.771789 4.805587 4.202219 8.590336 5.102693 47 H 2.697387 4.501024 4.416744 9.468625 5.611772 48 H 3.440356 5.716449 5.412423 10.249507 6.538395 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407627 1.399707 0.000000 24 C 2.789324 2.426800 1.399165 0.000000 25 C 2.414450 2.789201 2.407534 1.386115 0.000000 26 C 8.005600 9.042099 8.997674 7.904448 6.702365 27 C 8.678426 9.580590 9.337008 8.131271 7.056232 28 C 10.061623 10.963868 10.697466 9.471560 8.420958 29 C 10.818050 11.819985 11.680433 10.509967 9.377853 30 C 10.293698 11.396204 11.419255 10.342886 9.121113 31 C 8.937253 10.064217 10.147489 9.121780 7.867581 32 H 7.960912 8.394858 8.119250 7.370354 6.881762 33 H 9.047196 10.005893 10.068890 9.184701 8.137050 34 H 5.091010 5.977796 5.817868 4.708927 3.526395 35 H 6.793370 8.061443 8.385641 7.534668 6.162450 36 H 2.942723 4.262067 5.272434 5.281567 4.281332 37 H 1.084390 2.133390 3.385679 3.873480 3.402034 38 H 2.146808 1.083858 2.157656 3.408596 3.873034 39 H 3.873297 3.408703 2.157095 1.083980 2.147620 40 H 3.395750 3.872754 3.390713 2.142408 1.083570 41 H 8.238449 9.025678 8.650165 7.391689 6.418498 42 H 11.896040 12.886822 12.719249 11.529129 10.418951 43 H 11.021462 12.176142 12.282529 11.252474 9.997953 44 H 6.996466 8.148852 8.469311 7.717611 6.493467 45 H 5.341738 6.429109 6.724660 6.024491 4.851886 46 H 6.461458 7.448625 7.318963 6.159307 4.927810 47 H 6.817143 7.974763 8.117617 7.145125 5.828711 48 H 7.844045 8.946177 8.937941 7.824548 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405786 1.385297 0.000000 29 C 2.825255 2.428920 1.384937 0.000000 30 C 2.443033 2.785955 2.380686 1.390394 0.000000 31 C 1.394886 2.378955 2.720467 2.394091 1.384320 32 H 5.558303 5.490863 6.267501 7.034595 7.088387 33 H 3.051067 3.546468 3.921207 3.901421 3.445882 34 H 3.196718 3.609192 4.993511 5.876990 5.634867 35 H 2.758580 4.040289 4.998823 5.055936 4.099681 36 H 7.296783 8.315947 9.604819 10.031308 9.209698 37 H 8.304345 9.117902 10.486747 11.128815 10.480128 38 H 10.013384 10.596693 11.980860 12.806859 12.337361 39 H 8.131472 8.173840 9.461037 10.592223 10.566776 40 H 5.898053 6.137126 7.480089 8.485847 8.320110 41 H 2.146073 1.081635 2.145962 3.402892 3.867483 42 H 3.908236 3.404924 2.147747 1.083161 2.162192 43 H 3.410145 3.868845 3.377208 2.162170 1.083382 44 H 2.753102 3.993484 4.929128 4.988453 4.059664 45 H 3.461365 4.469034 5.689981 6.121731 5.431166 46 H 3.332428 3.678444 4.770536 5.475906 5.248039 47 H 4.010060 4.742946 5.666557 5.989657 5.425121 48 H 2.668668 3.205901 3.956539 4.270620 3.875148 31 32 33 34 35 31 C 0.000000 32 H 6.397866 0.000000 33 H 2.983413 4.162815 0.000000 34 H 4.434683 5.028154 4.942334 0.000000 35 H 2.824027 7.125554 4.716744 3.490237 0.000000 36 H 7.846215 8.838292 8.537148 5.234541 5.212491 37 H 9.101488 8.418466 9.218290 5.621437 6.806293 38 H 10.990722 9.141327 10.837320 6.998485 8.928165 39 H 9.422174 7.418312 9.465418 4.995741 8.072132 40 H 7.124617 6.528683 7.565394 2.752062 5.623920 41 H 3.367035 5.153513 4.130224 3.169734 4.522755 42 H 3.386796 7.792710 4.663385 6.930426 6.063195 43 H 2.135625 7.880810 3.960650 6.556428 4.572398 44 H 2.822152 5.161136 2.695053 3.633970 2.562049 45 H 4.114043 4.606106 3.796206 2.540224 3.070590 46 H 4.258808 7.390761 6.181540 2.647075 3.061415 47 H 4.432362 8.587017 6.758029 3.888006 2.512282 48 H 3.076381 7.832952 5.641121 3.742162 2.473988 36 37 38 39 40 36 H 0.000000 37 H 2.336753 0.000000 38 H 4.726951 2.457305 0.000000 39 H 6.291892 4.957419 4.303622 0.000000 40 H 4.747493 4.298172 4.956595 2.472039 0.000000 41 H 8.218937 8.789426 10.064094 7.331781 5.454706 42 H 11.095231 12.211883 13.878207 11.570602 9.507232 43 H 9.719890 11.124214 13.085545 11.528738 9.238442 44 H 5.985347 6.999751 8.944932 8.242423 6.076170 45 H 4.836787 5.447415 7.241007 6.599080 4.561838 46 H 5.816438 6.898952 8.475546 6.380531 4.040455 47 H 5.392992 7.007543 8.908564 7.556088 5.157847 48 H 6.714273 8.125788 9.936659 8.085521 5.700040 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950458 2.518387 0.000000 44 H 4.476332 5.985421 4.539425 0.000000 45 H 4.538390 7.176903 6.087820 1.771904 0.000000 46 H 3.518104 6.435734 6.082429 4.762037 4.411727 47 H 4.911871 6.909054 6.005484 4.906276 4.853306 48 H 3.563987 5.171811 4.573266 4.423847 4.756468 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774685 1.771129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729698 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4677755559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4253189092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000232 0.000032 -0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3656 3596. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003667 0.000001279 0.000000592 2 9 0.000001022 0.000001156 0.000000402 3 9 0.000000342 -0.000001433 -0.000001920 4 8 0.000004404 -0.000001484 0.000002405 5 7 -0.000002251 0.000003129 0.000002263 6 7 0.000004985 -0.000002488 -0.000002492 7 7 0.000004273 -0.000002932 -0.000001456 8 7 -0.000002402 0.000001584 -0.000003110 9 7 0.000001148 -0.000002729 -0.000001420 10 6 0.000002008 0.000001701 0.000001899 11 6 0.000000838 -0.000004179 -0.000001350 12 6 0.000001619 0.000000809 -0.000000938 13 6 -0.000004530 0.000001041 0.000000912 14 6 -0.000000455 0.000003381 0.000000191 15 6 -0.000004877 0.000000084 -0.000001362 16 6 0.000002075 0.000004264 0.000003668 17 6 0.000001675 0.000003754 -0.000000001 18 6 -0.000000436 -0.000002254 0.000001950 19 6 -0.000003142 -0.000002908 -0.000003370 20 6 -0.000001420 0.000000783 -0.000001271 21 6 -0.000000284 -0.000001189 0.000002631 22 6 -0.000001763 0.000000361 0.000000548 23 6 0.000002247 -0.000001916 -0.000000528 24 6 -0.000000752 -0.000001397 -0.000003212 25 6 0.000004042 -0.000002338 -0.000001696 26 6 0.000000398 0.000000277 -0.000001233 27 6 -0.000000340 -0.000000936 -0.000000654 28 6 -0.000003486 0.000001412 0.000001788 29 6 -0.000001391 0.000000752 -0.000000843 30 6 -0.000000054 0.000001365 0.000000869 31 6 -0.000001026 0.000003075 -0.000000301 32 1 0.000002733 -0.000002613 -0.000000932 33 1 0.000002275 0.000001304 0.000001433 34 1 -0.000000133 -0.000001442 0.000000233 35 1 -0.000000711 0.000000536 0.000002723 36 1 0.000000530 0.000001601 0.000000723 37 1 0.000001686 -0.000000356 0.000001034 38 1 0.000000320 -0.000000790 -0.000000127 39 1 -0.000000372 -0.000002444 -0.000002269 40 1 -0.000000377 -0.000001657 0.000000173 41 1 -0.000001356 -0.000000568 -0.000000433 42 1 -0.000001128 0.000000715 0.000000464 43 1 -0.000000412 0.000001972 0.000001441 44 1 0.000001545 -0.000000926 0.000002446 45 1 0.000000349 0.000000013 -0.000000188 46 1 -0.000000985 0.000000206 0.000000106 47 1 -0.000000864 0.000002239 0.000000223 48 1 -0.000001902 0.000000187 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006079 RMS 0.000001043 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.57D-09 DEPred=-6.00D-09 R= 9.28D-01 Trust test= 9.28D-01 RLast= 8.45D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00205 0.00297 0.00352 0.00728 0.00889 Eigenvalues --- 0.00943 0.01104 0.01332 0.01467 0.01633 Eigenvalues --- 0.01798 0.01873 0.02042 0.02104 0.02118 Eigenvalues --- 0.02156 0.02163 0.02189 0.02192 0.02198 Eigenvalues --- 0.02211 0.02218 0.02222 0.02235 0.02243 Eigenvalues --- 0.02252 0.02267 0.02277 0.02287 0.02352 Eigenvalues --- 0.02419 0.02463 0.02530 0.02719 0.03054 Eigenvalues --- 0.04394 0.04654 0.04975 0.05146 0.05518 Eigenvalues --- 0.05556 0.05625 0.05911 0.06040 0.06607 Eigenvalues --- 0.06945 0.08401 0.08462 0.09511 0.12672 Eigenvalues --- 0.15519 0.15645 0.15872 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16029 0.16176 0.16845 0.17809 Eigenvalues --- 0.18777 0.19408 0.20618 0.22019 0.22177 Eigenvalues --- 0.22577 0.22941 0.23247 0.23332 0.23748 Eigenvalues --- 0.24098 0.24385 0.24703 0.24967 0.25007 Eigenvalues --- 0.25024 0.25091 0.25471 0.25873 0.25983 Eigenvalues --- 0.27288 0.27890 0.29165 0.29846 0.30251 Eigenvalues --- 0.31125 0.32806 0.34483 0.34525 0.34590 Eigenvalues --- 0.34615 0.34718 0.34824 0.35060 0.35347 Eigenvalues --- 0.35438 0.35505 0.35559 0.35568 0.35603 Eigenvalues --- 0.35607 0.35812 0.35920 0.36062 0.36473 Eigenvalues --- 0.39088 0.40220 0.40541 0.42079 0.42582 Eigenvalues --- 0.43086 0.43691 0.44857 0.45847 0.46596 Eigenvalues --- 0.46806 0.46983 0.47094 0.47535 0.47677 Eigenvalues --- 0.47834 0.48232 0.50157 0.50467 0.52211 Eigenvalues --- 0.52905 0.53515 0.54102 0.56015 0.59736 Eigenvalues --- 0.63800 0.66844 1.28179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.60933839D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91587 0.06849 0.01496 0.00826 -0.00758 Iteration 1 RMS(Cart)= 0.00005392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00001 0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54167 R5 2.65425 0.00001 0.00000 0.00002 0.00002 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55561 0.00000 0.00000 0.00001 0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00001 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 -0.00001 -0.00001 2.46231 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64540 0.00000 0.00000 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-0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.519536D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.928027 6.677721 2 9 0 -2.006103 10.812584 2.835549 3 9 0 2.413150 9.468189 0.000803 4 8 0 1.073026 8.393315 4.472297 5 7 0 1.116986 11.170536 5.083914 6 7 0 2.152814 10.907450 5.912628 7 7 0 2.697639 12.553281 4.460901 8 7 0 -0.511513 7.358145 6.486415 9 7 0 3.789879 4.281085 11.978028 10 6 0 3.071459 11.761199 5.500581 11 6 0 1.461922 12.147080 4.227167 12 6 0 -0.104794 10.396306 5.145664 13 6 0 -0.064327 9.169065 4.193956 14 6 0 -1.365222 8.319763 4.372555 15 6 0 -1.374112 7.104614 3.433862 16 6 0 -1.499549 7.859556 5.800726 17 6 0 -2.209312 7.235695 8.040835 18 6 0 -0.891049 7.006955 7.765500 19 6 0 2.997772 4.743465 11.268034 20 6 0 0.109539 6.428560 8.681428 21 6 0 -0.108390 6.398120 10.064299 22 6 0 0.832842 5.843121 10.916327 23 6 0 2.017364 5.315460 10.389387 24 6 0 2.250987 5.348043 9.010248 25 6 0 1.300277 5.901876 8.167199 26 6 0 0.063054 9.652182 2.751839 27 6 0 1.188624 9.324859 1.997839 28 6 0 1.314192 9.798828 0.702219 29 6 0 0.354175 10.599491 0.106099 30 6 0 -0.774409 10.932169 0.846921 31 6 0 -0.898391 10.457634 2.141443 32 1 0 4.043126 11.818814 5.970454 33 1 0 0.791106 12.526741 3.470009 34 1 0 0.903524 7.945423 5.320824 35 1 0 -2.219656 8.957547 4.136235 36 1 0 -2.757855 7.022124 8.946053 37 1 0 -1.011442 6.825360 10.486038 38 1 0 0.658320 5.825042 11.985890 39 1 0 3.169517 4.939297 8.604978 40 1 0 1.474938 5.923373 7.098015 41 1 0 1.961671 8.704592 2.430967 42 1 0 0.486831 10.952808 -0.909188 43 1 0 -1.557514 11.555526 0.432326 44 1 0 -0.946447 11.045013 4.901389 45 1 0 -0.209629 10.061731 6.178058 46 1 0 -0.495241 6.482264 3.615027 47 1 0 -2.270982 6.503648 3.600201 48 1 0 -1.365252 7.427051 2.390299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904766 0.000000 3 F 8.728043 5.419685 0.000000 4 O 4.648888 4.244154 4.790151 0.000000 5 N 5.472226 3.864836 5.515074 2.844111 0.000000 6 N 5.995058 5.174360 6.090067 3.092147 1.352375 7 N 7.660909 5.272285 5.430580 4.465963 2.190570 8 N 2.553166 5.243641 7.420855 2.763876 4.376452 9 N 9.348772 12.642737 13.124608 8.979294 10.106319 10 C 7.270167 5.812392 5.994900 4.048919 2.083857 11 C 6.606896 3.967957 5.093470 3.781809 1.344111 12 C 4.096434 3.020744 5.802675 2.419226 1.447753 13 C 4.035569 2.883906 4.879539 1.404577 2.488656 14 C 2.848963 2.997878 5.891281 2.441395 3.846334 15 C 3.717676 3.808731 5.631672 2.954248 5.045787 16 C 1.733179 4.215359 7.178859 2.944107 4.280498 17 C 1.717968 6.319053 9.539040 4.984806 5.940590 18 C 2.539571 6.326972 8.790104 4.077349 5.344017 19 C 8.191494 11.531686 12.231733 7.950351 9.115258 20 C 3.986023 7.607228 9.481520 4.743981 6.036836 21 C 4.704246 8.680071 10.819308 6.053679 7.005835 22 C 6.078563 9.902229 11.609787 6.934457 7.904374 23 C 6.760527 10.171879 11.194842 6.736239 7.952398 24 C 6.292485 9.279597 9.908178 5.590552 7.113612 25 C 4.975461 7.967038 8.980373 4.462198 6.107292 26 C 5.265370 2.373805 3.622845 2.358976 2.975692 27 C 6.429432 3.622342 2.346947 2.646523 3.596598 28 C 7.599841 4.074698 1.344996 4.030772 4.595621 29 C 7.843843 3.614723 2.351661 4.944456 5.068197 30 C 6.924220 2.342224 3.608280 4.796056 4.646107 31 C 5.600331 1.354548 4.065421 3.685211 3.637046 32 H 8.071191 6.887184 6.619591 4.774936 3.125462 33 H 6.764341 3.341445 4.901138 4.262543 2.133115 34 H 4.125967 4.781541 5.735888 0.974338 3.240840 35 H 2.849030 2.275643 6.231007 3.357537 4.114437 36 H 2.453821 7.229867 10.617910 6.047339 6.865845 37 H 4.432305 8.684312 11.342509 6.555041 7.252151 38 H 6.777213 10.756554 12.648883 7.951231 8.741965 39 H 7.114930 9.724652 9.752680 5.779668 7.445744 40 H 4.914964 7.361430 7.988516 3.627195 5.631825 41 H 6.571588 4.511158 2.587008 2.248024 3.719207 42 H 8.878008 4.500827 2.596706 5.987905 6.030073 43 H 7.363698 2.555127 4.506591 5.765474 5.379446 44 H 4.130246 2.333364 6.147276 3.360639 2.075290 45 H 3.542451 3.868264 6.737191 2.708955 2.046095 46 H 4.208163 4.652092 5.516983 2.616579 5.170763 47 H 3.467153 4.384266 6.609483 3.938754 5.954794 48 H 4.613265 3.474301 4.914494 3.348669 5.237437 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474978 6.433568 0.000000 9 N 9.131143 11.230735 7.624177 0.000000 10 C 1.320067 1.359438 5.761635 9.920965 0.000000 11 C 2.203359 1.321601 5.650888 11.285792 2.088324 12 C 2.438502 3.602093 3.345662 9.962209 3.475267 13 C 3.300231 4.376373 2.955465 9.966897 4.273123 14 C 4.630823 5.868332 2.474254 10.036394 5.727133 15 C 5.748482 6.879095 3.182206 10.375061 6.761525 16 C 4.758355 6.437592 1.302996 8.884962 6.017227 17 C 6.085983 8.072845 2.305155 7.760251 7.404027 18 C 5.283191 7.386529 1.379653 6.861985 6.590460 19 C 8.209083 10.364380 6.481937 1.159879 9.083916 20 C 5.648158 7.875489 2.463314 5.387404 6.879520 21 C 6.533259 8.783955 3.726313 4.831221 7.726679 22 C 7.240633 9.496118 4.871007 3.508736 8.328587 23 C 7.164501 9.380607 5.079466 2.595288 8.158376 24 C 6.364896 8.532967 4.247546 3.509174 7.356596 25 C 5.555689 7.741476 2.868508 4.831925 6.676796 26 C 3.991664 4.275314 4.420383 11.307540 4.588468 27 C 4.331262 4.332033 5.187075 11.480870 4.663692 28 C 5.392651 4.860929 6.538124 12.795249 5.473862 29 C 6.086519 5.317275 7.208618 13.880526 6.150905 30 C 5.850695 5.267255 6.681815 13.746679 6.093812 31 C 4.871757 4.764772 5.351195 12.525495 5.361231 32 H 2.099335 2.151401 6.395976 9.642221 1.080850 33 H 3.231522 2.148823 6.124533 12.221696 3.147902 34 H 3.268725 5.019031 1.925052 8.128763 4.392312 35 H 5.106485 6.100370 3.316502 10.930577 6.141482 36 H 6.957880 8.970658 3.347952 7.718742 8.265048 37 H 6.898700 9.103222 4.065805 5.634896 8.117103 38 H 8.059088 10.298227 5.827790 3.491494 9.117041 39 H 6.625805 8.681520 4.887649 3.492214 7.495681 40 H 5.167754 7.239134 2.525592 5.645403 6.259464 41 H 4.124449 4.413013 4.937227 10.679706 4.471801 42 H 7.022444 6.023873 8.283310 14.882955 6.958372 43 H 6.649830 5.944010 7.440707 14.656580 6.867088 44 H 3.262966 3.968409 4.036641 10.874848 4.124988 45 H 2.523258 4.196268 2.737808 9.113264 3.756688 46 H 5.645656 6.911385 3.002050 9.651281 6.644081 47 H 6.656633 7.875663 3.486564 10.576474 7.732720 48 H 6.074270 6.860956 4.184709 11.331241 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346507 1.553546 0.000000 14 C 4.760486 2.549197 1.563821 0.000000 15 C 5.839425 3.921310 2.560320 1.535517 0.000000 16 C 5.443277 2.968089 2.521188 1.506488 2.487512 17 C 7.221061 4.774984 4.810131 3.917138 4.683902 18 C 6.669120 4.355393 4.256069 3.668839 4.359585 19 C 10.331803 8.891791 8.888474 8.909167 9.276995 20 C 7.373659 5.318889 5.260989 4.931324 5.495018 21 C 8.341973 6.338649 6.491610 6.137449 6.787038 22 C 9.213061 7.410210 7.553615 7.333907 7.902487 23 C 9.216968 7.603630 7.587297 7.527947 7.942450 24 C 8.350293 6.780094 6.569441 6.589103 6.879169 25 C 7.385970 5.594980 5.321967 5.229760 5.568071 26 C 3.218375 2.512427 1.526214 2.538116 3.003449 27 C 3.606872 3.567875 2.533198 3.629273 3.682291 28 C 4.238086 4.702628 3.806461 4.778940 4.684832 29 C 4.539310 5.064499 4.351073 5.133823 5.125929 30 C 4.231223 4.383460 3.849077 4.427620 4.658550 31 C 3.574290 3.107877 2.562983 3.125105 3.624831 32 H 3.131999 4.461955 5.200796 6.636780 7.616065 33 H 1.080475 2.854682 3.539753 4.812795 5.838573 34 H 4.377421 2.655977 1.924543 2.487278 3.074933 35 H 4.871900 2.749840 2.166452 1.092096 2.154445 36 H 8.144911 5.732957 5.869146 4.953804 5.683819 37 H 8.579726 6.487932 6.780876 6.303417 7.067015 38 H 10.040504 8.262414 8.509932 8.263245 8.882863 39 H 8.604257 7.243405 6.914174 7.064334 7.216204 40 H 6.853938 5.129752 4.619244 4.608398 4.789409 41 H 3.914946 3.808116 2.725533 3.871185 3.833168 42 H 5.362763 6.109087 5.433929 6.185453 6.093750 43 H 4.885463 5.066531 4.698368 5.102210 5.371543 44 H 2.733015 1.090354 2.190382 2.807493 4.226497 45 H 3.308888 1.090307 2.180510 2.762188 4.198949 46 H 6.024561 4.220784 2.782040 2.169589 1.092041 47 H 6.795291 4.715254 3.510886 2.171453 1.092339 48 H 5.800488 4.242318 2.824924 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226553 1.365997 0.000000 19 C 7.734816 6.613603 5.702110 0.000000 20 C 3.596576 2.537498 1.474667 4.227524 0.000000 21 C 4.716903 3.034767 2.503540 3.719557 1.400268 22 C 5.972892 4.411623 3.775450 2.453541 2.420884 23 C 6.316400 5.202671 4.266709 1.435409 2.792116 24 C 5.538524 4.939358 3.764807 2.453732 2.421041 25 C 4.155927 3.756628 2.486860 3.720024 1.399887 26 C 3.866646 6.243119 5.748421 10.258345 6.749365 27 C 4.882145 7.240744 6.554666 10.497558 7.363650 28 C 6.137809 8.534637 7.908704 11.833326 8.745152 29 C 6.585766 8.991475 8.551218 12.879070 9.539014 30 C 5.874263 8.214333 7.955354 12.693660 9.079833 31 C 4.527886 6.848520 6.598277 11.451047 7.747307 32 H 6.813647 8.023991 7.121956 8.900432 7.202591 33 H 5.697540 7.608556 7.193673 11.236456 8.050543 34 H 2.452028 4.194272 3.174533 7.071614 3.771598 35 H 2.120063 4.267409 4.329154 9.789923 5.699097 36 H 3.489657 1.079783 2.208823 6.611439 2.940118 37 H 4.822858 2.753595 2.729248 4.584714 2.161172 38 H 6.859438 5.077077 4.648564 2.675474 3.403654 39 H 6.179961 5.875671 4.633372 2.675764 3.404000 40 H 3.778801 4.023033 2.686556 4.593502 2.150982 41 H 4.904019 7.143205 6.283091 9.739496 6.904997 42 H 7.650939 10.059275 9.629046 13.897679 10.610895 43 H 6.517920 8.773550 8.655006 13.585558 9.854569 44 H 3.355870 5.095277 4.950971 9.787775 6.059327 45 H 2.579893 3.931304 3.509411 8.029896 4.423648 46 H 2.771795 4.805567 4.202189 8.590290 5.102653 47 H 2.697388 4.500991 4.416701 9.468562 5.611719 48 H 3.440365 5.716433 5.412406 10.249478 6.538372 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399708 0.000000 24 C 2.789327 2.426803 1.399166 0.000000 25 C 2.414454 2.789203 2.407533 1.386114 0.000000 26 C 8.005647 9.042145 8.997701 7.904451 6.702361 27 C 8.678469 9.580633 9.337033 8.131271 7.056224 28 C 10.061665 10.963911 10.697489 9.471559 8.420948 29 C 10.818097 11.820034 11.680462 10.509970 9.377848 30 C 10.293748 11.396254 11.419286 10.342891 9.121110 31 C 8.937303 10.064268 10.147520 9.121786 7.867579 32 H 7.961065 8.395028 8.119378 7.370413 6.881792 33 H 9.047306 10.006007 10.068966 9.184727 8.137056 34 H 5.091038 5.977820 5.817876 4.708916 3.526379 35 H 6.793383 8.061454 8.385645 7.534664 6.162445 36 H 2.942706 4.262057 5.272440 5.281587 4.281355 37 H 1.084389 2.133383 3.385676 3.873482 3.402040 38 H 2.146805 1.083858 2.157660 3.408601 3.873036 39 H 3.873300 3.408707 2.157098 1.083981 2.147619 40 H 3.395755 3.872755 3.390710 2.142403 1.083569 41 H 8.238490 9.025719 8.650189 7.391689 6.418490 42 H 11.896087 12.886871 12.719278 11.529130 10.418945 43 H 11.021510 12.176192 12.282559 11.252478 9.997949 44 H 6.996541 8.148928 8.469361 7.717627 6.493469 45 H 5.341831 6.429200 6.724722 6.024515 4.851896 46 H 6.461412 7.448577 7.318919 6.159273 4.927779 47 H 6.817074 7.974692 8.117558 7.145084 5.828678 48 H 7.844022 8.946151 8.937915 7.824525 6.542460 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825259 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394091 1.384321 32 H 5.558304 5.490871 6.267513 7.034612 7.088397 33 H 3.051051 3.546456 3.921197 3.901421 3.445879 34 H 3.196732 3.609205 4.993523 5.877007 5.634884 35 H 2.758593 4.040301 4.998831 5.055946 4.099691 36 H 7.296781 8.315947 9.604815 10.031305 9.209694 37 H 8.304414 9.117966 10.486811 11.128886 10.480203 38 H 10.013443 10.596750 11.980917 12.806924 12.337426 39 H 8.131460 8.173823 9.461019 10.592209 10.566765 40 H 5.898024 6.137091 7.480054 8.485817 8.320083 41 H 2.146073 1.081635 2.145962 3.402895 3.867484 42 H 3.908239 3.404928 2.147749 1.083161 2.162191 43 H 3.410147 3.868847 3.377207 2.162171 1.083382 44 H 2.753113 3.993502 4.929147 4.988478 4.059685 45 H 3.461367 4.469041 5.689988 6.121744 5.431175 46 H 3.332441 3.678457 4.770545 5.475915 5.248047 47 H 4.010076 4.742961 5.666568 5.989669 5.425135 48 H 2.668703 3.205929 3.956559 4.270641 3.875173 31 32 33 34 35 31 C 0.000000 32 H 6.397868 0.000000 33 H 2.983402 4.162814 0.000000 34 H 4.434700 5.028148 4.942330 0.000000 35 H 2.824039 7.125563 4.716746 3.490258 0.000000 36 H 7.846213 8.838312 8.537154 5.234545 5.212472 37 H 9.101563 8.418654 9.218437 5.621483 6.806320 38 H 10.990786 9.141536 10.837464 6.998517 8.928181 39 H 9.422165 7.418332 9.465413 4.995717 8.072124 40 H 7.124593 6.528645 7.565350 2.752020 5.623911 41 H 3.367036 5.153523 4.130211 3.169745 4.522767 42 H 3.386796 7.792732 4.663390 6.930443 6.063203 43 H 2.135624 7.880821 3.960655 6.556444 4.572403 44 H 2.822166 5.161154 2.695080 3.633975 2.562037 45 H 4.114048 4.606123 3.796219 2.540220 3.070582 46 H 4.258819 7.390776 6.181538 2.647097 3.061419 47 H 4.432380 8.587028 6.758031 3.888026 2.512287 48 H 3.076414 7.832984 5.641142 3.742196 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336713 0.000000 38 H 4.726929 2.457294 0.000000 39 H 6.291919 4.957422 4.303629 0.000000 40 H 4.747529 4.298181 4.956597 2.472032 0.000000 41 H 8.218940 8.789487 10.064148 7.331763 5.454670 42 H 11.095226 12.211954 13.878271 11.570586 9.507201 43 H 9.719882 11.124288 13.085610 11.528727 9.238416 44 H 5.985327 6.999857 8.945028 8.242421 6.076139 45 H 4.836782 5.447540 7.241117 6.599083 4.561809 46 H 5.816417 6.898911 8.475493 6.380503 4.040443 47 H 5.392958 7.007473 8.908484 7.556058 5.157843 48 H 6.714255 8.125774 9.936631 8.085499 5.700028 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950460 2.518388 0.000000 44 H 4.476349 5.985448 4.539443 0.000000 45 H 4.538398 7.176916 6.087828 1.771900 0.000000 46 H 3.518118 6.435739 6.082433 4.762036 4.411721 47 H 4.911886 6.909063 6.005493 4.906269 4.853295 48 H 3.564012 5.171826 4.573284 4.423868 4.756482 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729692 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4639994714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4215428577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000108 0.000007 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3632 726. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 -0.000000545 0.000001558 0.000001634 2 9 0.000000338 0.000001994 0.000001451 3 9 -0.000001429 -0.000000640 -0.000000628 4 8 0.000000661 0.000000597 -0.000001691 5 7 0.000001539 -0.000001493 0.000000350 6 7 0.000000321 0.000001186 0.000002882 7 7 0.000000783 0.000000595 0.000001519 8 7 0.000000071 0.000000398 -0.000001096 9 7 0.000000786 -0.000003563 -0.000001259 10 6 0.000003305 -0.000004630 -0.000004439 11 6 0.000002433 -0.000001236 -0.000002017 12 6 0.000002540 0.000001847 0.000000003 13 6 -0.000001006 -0.000001149 0.000001837 14 6 0.000000090 0.000002679 -0.000000234 15 6 -0.000002870 0.000000792 -0.000000141 16 6 -0.000000266 0.000001043 0.000001046 17 6 0.000001235 0.000001990 0.000001460 18 6 -0.000000801 -0.000000195 0.000001333 19 6 -0.000001721 -0.000001653 -0.000002894 20 6 -0.000000607 0.000000276 -0.000001167 21 6 0.000000143 -0.000000468 0.000000801 22 6 -0.000000588 -0.000000645 0.000000268 23 6 0.000001254 -0.000002376 -0.000000627 24 6 -0.000000533 -0.000001642 -0.000001966 25 6 0.000000415 -0.000000970 -0.000001088 26 6 0.000000616 -0.000000045 -0.000000422 27 6 -0.000001395 -0.000000143 0.000000126 28 6 -0.000001064 0.000000234 -0.000001045 29 6 -0.000001050 0.000000607 0.000000586 30 6 -0.000000472 0.000001385 0.000001024 31 6 -0.000000432 0.000001270 -0.000000449 32 1 0.000002117 -0.000002689 -0.000000717 33 1 0.000001955 0.000000487 0.000000723 34 1 -0.000002126 -0.000000792 -0.000000164 35 1 0.000000095 0.000001443 0.000001145 36 1 0.000000160 0.000001531 0.000000971 37 1 0.000001264 -0.000000095 0.000000402 38 1 0.000000806 -0.000001045 -0.000000525 39 1 -0.000000872 -0.000002219 -0.000001732 40 1 -0.000000861 -0.000001178 -0.000000542 41 1 -0.000001062 -0.000000798 -0.000000270 42 1 -0.000000835 0.000000701 0.000000229 43 1 -0.000000145 0.000001847 0.000001437 44 1 0.000001615 0.000000329 0.000001951 45 1 0.000000800 0.000000199 0.000000181 46 1 -0.000001301 0.000000696 0.000000319 47 1 -0.000001497 0.000002350 0.000000804 48 1 -0.000001864 0.000001631 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004630 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002459 RMS 0.000000455 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.97D-10 DEPred=-8.52D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.63D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00296 0.00346 0.00604 0.00804 Eigenvalues --- 0.00904 0.01100 0.01305 0.01472 0.01632 Eigenvalues --- 0.01799 0.01867 0.02078 0.02102 0.02128 Eigenvalues --- 0.02157 0.02164 0.02190 0.02192 0.02204 Eigenvalues --- 0.02214 0.02219 0.02223 0.02239 0.02242 Eigenvalues --- 0.02252 0.02268 0.02276 0.02295 0.02319 Eigenvalues --- 0.02425 0.02473 0.02537 0.03017 0.03863 Eigenvalues --- 0.04398 0.04667 0.04990 0.05262 0.05526 Eigenvalues --- 0.05555 0.05641 0.05945 0.06028 0.06614 Eigenvalues --- 0.07092 0.08414 0.08499 0.09524 0.12703 Eigenvalues --- 0.15352 0.15751 0.15919 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16018 0.16046 0.16135 0.17094 0.18071 Eigenvalues --- 0.19026 0.19473 0.20621 0.22024 0.22298 Eigenvalues --- 0.22560 0.22937 0.23320 0.23394 0.23983 Eigenvalues --- 0.24098 0.24530 0.24696 0.24972 0.24987 Eigenvalues --- 0.25019 0.25164 0.25476 0.25889 0.26089 Eigenvalues --- 0.27342 0.28159 0.29115 0.30159 0.30401 Eigenvalues --- 0.31159 0.32847 0.34501 0.34515 0.34588 Eigenvalues --- 0.34620 0.34769 0.34831 0.35058 0.35397 Eigenvalues --- 0.35423 0.35505 0.35541 0.35567 0.35588 Eigenvalues --- 0.35607 0.35832 0.35910 0.36070 0.36484 Eigenvalues --- 0.39594 0.40192 0.40638 0.42055 0.42599 Eigenvalues --- 0.43112 0.43634 0.45551 0.45911 0.46657 Eigenvalues --- 0.46805 0.46973 0.47061 0.47176 0.47730 Eigenvalues --- 0.47983 0.48230 0.49251 0.50490 0.52215 Eigenvalues --- 0.52978 0.53474 0.54114 0.56062 0.59790 Eigenvalues --- 0.63648 0.66976 1.28371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.56932707D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91268 0.14852 -0.04531 -0.02425 0.00836 Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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-0.02204 D106 3.10882 0.00000 0.00000 0.00001 0.00000 3.10883 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.019407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.928090 6.677749 2 9 0 -2.006106 10.812587 2.835518 3 9 0 2.413156 9.468139 0.000812 4 8 0 1.073020 8.393342 4.472319 5 7 0 1.116965 11.170566 5.083930 6 7 0 2.152783 10.907486 5.912661 7 7 0 2.697648 12.553271 4.460897 8 7 0 -0.511518 7.358160 6.486417 9 7 0 3.789883 4.281034 11.977992 10 6 0 3.071459 11.761183 5.500577 11 6 0 1.461927 12.147082 4.227161 12 6 0 -0.104813 10.396333 5.145663 13 6 0 -0.064338 9.169088 4.193962 14 6 0 -1.365227 8.319781 4.372563 15 6 0 -1.374105 7.104618 3.433883 16 6 0 -1.499551 7.859588 5.800739 17 6 0 -2.209299 7.235756 8.040858 18 6 0 -0.891045 7.006979 7.765509 19 6 0 2.997772 4.743423 11.268007 20 6 0 0.109544 6.428568 8.681427 21 6 0 -0.108414 6.398045 10.064293 22 6 0 0.832816 5.843032 10.916313 23 6 0 2.017368 5.315437 10.389371 24 6 0 2.251021 5.348102 9.010238 25 6 0 1.300313 5.901949 8.167197 26 6 0 0.063052 9.652184 2.751838 27 6 0 1.188623 9.324846 1.997846 28 6 0 1.314195 9.798793 0.702219 29 6 0 0.354181 10.599446 0.106080 30 6 0 -0.774404 10.932139 0.846893 31 6 0 -0.898391 10.457627 2.141424 32 1 0 4.043125 11.818789 5.970453 33 1 0 0.791120 12.526755 3.470001 34 1 0 0.903497 7.945433 5.320832 35 1 0 -2.219668 8.957553 4.136237 36 1 0 -2.757837 7.022205 8.946084 37 1 0 -1.011489 6.825228 10.486039 38 1 0 0.658268 5.824890 11.985870 39 1 0 3.169574 4.939407 8.604966 40 1 0 1.474999 5.923503 7.098020 41 1 0 1.961668 8.704586 2.430989 42 1 0 0.486841 10.952743 -0.909212 43 1 0 -1.557509 11.555489 0.432288 44 1 0 -0.946466 11.045036 4.901379 45 1 0 -0.209665 10.061760 6.178056 46 1 0 -0.495224 6.482283 3.615055 47 1 0 -2.270965 6.503640 3.600234 48 1 0 -1.365252 7.427037 2.390314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904775 0.000000 3 F 8.728037 5.419684 0.000000 4 O 4.648876 4.244158 4.790149 0.000000 5 N 5.472191 3.864852 5.515112 2.844112 0.000000 6 N 5.995013 5.174377 6.090113 3.092150 1.352378 7 N 7.660877 5.272299 5.430593 4.465933 2.190571 8 N 2.553167 5.243655 7.420836 2.763866 4.376457 9 N 9.348779 12.642764 13.124567 8.979285 10.106346 10 C 7.270126 5.812403 5.994900 4.048879 2.083858 11 C 6.606870 3.967971 5.093486 3.781787 1.344111 12 C 4.096405 3.020753 5.802689 2.419226 1.447754 13 C 4.035558 2.883907 4.879540 1.404580 2.488662 14 C 2.848967 2.997885 5.891274 2.441395 3.846336 15 C 3.717695 3.808741 5.631657 2.954248 5.045793 16 C 1.733182 4.215369 7.178848 2.944098 4.280484 17 C 1.717969 6.319064 9.539023 4.984786 5.940555 18 C 2.539576 6.326992 8.790084 4.077335 5.344009 19 C 8.191501 11.531714 12.231697 7.950344 9.115285 20 C 3.986029 7.607250 9.481492 4.743967 6.036840 21 C 4.704248 8.680127 10.819308 6.053691 7.005892 22 C 6.078566 9.902283 11.609782 6.934468 7.904432 23 C 6.760535 10.171907 11.194808 6.736230 7.952419 24 C 6.292496 9.279596 9.908115 5.590518 7.113584 25 C 4.975475 7.967031 8.980311 4.462156 6.107249 26 C 5.265367 2.373805 3.622845 2.358977 2.975714 27 C 6.429426 3.622342 2.346947 2.646522 3.596628 28 C 7.599837 4.074695 1.344998 4.030770 4.595656 29 C 7.843844 3.614722 2.351662 4.944457 5.068235 30 C 6.924225 2.342223 3.608281 4.796058 4.646139 31 C 5.600335 1.354547 4.065421 3.685213 3.637071 32 H 8.071146 6.887194 6.619589 4.774894 3.125464 33 H 6.764329 3.341469 4.901164 4.262535 2.133117 34 H 4.125943 4.781542 5.735879 0.974338 3.240860 35 H 2.849027 2.275661 6.231011 3.357540 4.114447 36 H 2.453819 7.229877 10.617893 6.047318 6.865802 37 H 4.432308 8.684398 11.342537 6.555074 7.252246 38 H 6.777212 10.756624 12.648894 7.951253 8.742050 39 H 7.114944 9.724631 9.752592 5.779618 7.445687 40 H 4.914986 7.361396 7.988425 3.627120 5.631733 41 H 6.571577 4.511158 2.587009 2.248020 3.719231 42 H 8.878011 4.500826 2.596707 5.987906 6.030113 43 H 7.363704 2.555124 4.506594 5.765475 5.379475 44 H 4.130220 2.333377 6.147294 3.360639 2.075291 45 H 3.542403 3.868268 6.737204 2.708955 2.046096 46 H 4.208185 4.652094 5.516952 2.616570 5.170759 47 H 3.467180 4.384286 6.609469 3.938749 5.954798 48 H 4.613282 3.474313 4.914487 3.348680 5.237460 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474977 6.433558 0.000000 9 N 9.131166 11.230743 7.624182 0.000000 10 C 1.320067 1.359438 5.761616 9.920972 0.000000 11 C 2.203359 1.321601 5.650885 11.285808 2.088324 12 C 2.438505 3.602093 3.345673 9.962242 3.475267 13 C 3.300240 4.376359 2.955466 9.966906 4.273104 14 C 4.630823 5.868322 2.474250 10.036393 5.727115 15 C 5.748486 6.879081 3.182185 10.375027 6.761498 16 C 4.758335 6.437571 1.302994 8.884966 6.017197 17 C 6.085933 8.072807 2.305153 7.760257 7.403980 18 C 5.283171 7.386511 1.379654 6.861988 6.590434 19 C 8.209105 10.364389 6.481942 1.159879 9.083922 20 C 5.648150 7.875478 2.463317 5.387405 6.879501 21 C 6.533308 8.784010 3.726326 4.831221 7.726729 22 C 7.240686 9.496173 4.871019 3.508738 8.328639 23 C 7.164515 9.380609 5.079471 2.595287 8.158374 24 C 6.364856 8.532904 4.247544 3.509172 7.356525 25 C 5.555632 7.741401 2.868503 4.831922 6.676710 26 C 3.991688 4.275312 4.420380 11.307539 4.588459 27 C 4.331297 4.332033 5.187061 11.480849 4.663682 28 C 5.392693 4.860941 6.538109 12.795223 5.473864 29 C 6.086562 5.317302 7.208610 13.880513 6.150920 30 C 5.850730 5.267280 6.681815 13.746682 6.093828 31 C 4.871783 4.764785 5.351199 12.525505 5.361238 32 H 2.099334 2.151401 6.395952 9.642220 1.080850 33 H 3.231524 2.148820 6.124542 12.221718 3.147901 34 H 3.268751 5.019027 1.925032 8.128765 4.392302 35 H 5.106491 6.100377 3.316501 10.930583 6.141481 36 H 6.957819 8.970614 3.347951 7.718751 8.264994 37 H 6.898785 9.103324 4.065829 5.634893 8.117201 38 H 8.059170 10.298321 5.827805 3.491499 9.117132 39 H 6.625733 8.681414 4.887643 3.492211 7.495565 40 H 5.167645 7.238999 2.525579 5.645398 6.259314 41 H 4.124480 4.413000 4.937206 10.679674 4.471777 42 H 7.022491 6.023905 8.283301 14.882937 6.958392 43 H 6.649863 5.944042 7.440709 14.656588 6.867110 44 H 3.262968 3.968421 4.036655 10.874888 4.125000 45 H 2.523261 4.196276 2.737820 9.113311 3.756699 46 H 5.645650 6.911352 3.002024 9.651236 6.644035 47 H 6.656630 7.875652 3.486533 10.576421 7.732693 48 H 6.074292 6.860958 4.184694 11.331209 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346496 1.553546 0.000000 14 C 4.760481 2.549196 1.563820 0.000000 15 C 5.839419 3.921312 2.560322 1.535519 0.000000 16 C 5.443262 2.968079 2.521182 1.506488 2.487514 17 C 7.221032 4.774963 4.810119 3.917136 4.683905 18 C 6.669111 4.355397 4.256068 3.668840 4.359572 19 C 10.331820 8.891824 8.888484 8.909167 9.276964 20 C 7.373658 5.318905 5.260992 4.931323 5.494996 21 C 8.342032 6.338710 6.491641 6.137462 6.787013 22 C 9.213120 7.410270 7.553644 7.333918 7.902459 23 C 9.216980 7.603659 7.587306 7.527949 7.942422 24 C 8.350247 6.780084 6.569425 6.589094 6.879144 25 C 7.385912 5.594957 5.321943 5.229749 5.568051 26 C 3.218377 2.512436 1.526215 2.538115 3.003448 27 C 3.606876 3.567886 2.533198 3.629268 3.682281 28 C 4.238101 4.702641 3.806461 4.778933 4.684819 29 C 4.539337 5.064516 4.351075 5.133820 5.125921 30 C 4.231250 4.383475 3.849079 4.427621 4.658548 31 C 3.574305 3.107889 2.562984 3.125108 3.624834 32 H 3.132000 4.461956 5.200778 6.636760 7.616034 33 H 1.080474 2.854686 3.539754 4.812805 5.838586 34 H 4.377421 2.655990 1.924544 2.487259 3.074901 35 H 4.871910 2.749844 2.166455 1.092095 2.154448 36 H 8.144876 5.732930 5.869132 4.953803 5.683825 37 H 8.579829 6.488026 6.780930 6.303445 7.066997 38 H 10.040595 8.262496 8.509974 8.263260 8.882833 39 H 8.604174 7.243372 6.914141 7.064318 7.216180 40 H 6.853826 5.129690 4.619192 4.608378 4.789397 41 H 3.914940 3.808124 2.725534 3.871177 3.833155 42 H 5.362795 6.109104 5.433931 6.185450 6.093740 43 H 4.885493 5.066544 4.698368 5.102210 5.371542 44 H 2.733026 1.090353 2.190382 2.807495 4.226502 45 H 3.308893 1.090307 2.180508 2.762177 4.198940 46 H 6.024538 4.220779 2.782035 2.169590 1.092042 47 H 6.795289 4.715254 3.510887 2.171455 1.092339 48 H 5.800498 4.242331 2.824936 2.174005 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226554 1.365997 0.000000 19 C 7.734819 6.613608 5.702112 0.000000 20 C 3.596578 2.537502 1.474667 4.227526 0.000000 21 C 4.716912 3.034760 2.503541 3.719556 1.400270 22 C 5.972900 4.411620 3.775452 2.453541 2.420886 23 C 6.316404 5.202677 4.266712 1.435408 2.792118 24 C 5.538523 4.939371 3.764811 2.453731 2.421043 25 C 4.155926 3.756645 2.486865 3.720023 1.399890 26 C 3.866642 6.243111 5.748418 10.258346 6.749362 27 C 4.882136 7.240729 6.554652 10.497540 7.363633 28 C 6.137800 8.534623 7.908690 11.833304 8.745134 29 C 6.585763 8.991470 8.551214 12.879060 9.539006 30 C 5.874265 8.214335 7.955358 12.693665 9.079837 31 C 4.527889 6.848522 6.598285 11.451058 7.747315 32 H 6.813613 8.023938 7.121923 8.900430 7.202564 33 H 5.697540 7.608543 7.193678 11.236480 8.050553 34 H 2.452003 4.194244 3.174512 7.071616 3.771584 35 H 2.120061 4.267406 4.329156 9.789930 5.699100 36 H 3.489655 1.079783 2.208823 6.611445 2.940122 37 H 4.822877 2.753578 2.729253 4.584709 2.161175 38 H 6.859448 5.077067 4.648565 2.675477 3.403655 39 H 6.179958 5.875688 4.633376 2.675764 3.404002 40 H 3.778798 4.023059 2.686565 4.593498 2.150985 41 H 4.904005 7.143182 6.283068 9.739467 6.904969 42 H 7.650935 10.059270 9.629041 13.897666 10.610885 43 H 6.517922 8.773555 8.655013 13.585568 9.854577 44 H 3.355865 5.095262 4.950982 9.787814 6.059349 45 H 2.579871 3.931268 3.509413 8.029942 4.423670 46 H 2.771797 4.805571 4.202173 8.590247 5.102623 47 H 2.697387 4.500993 4.416678 9.468512 5.611683 48 H 3.440368 5.716437 5.412397 10.249449 6.538353 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386113 0.000000 26 C 8.005674 9.042170 8.997702 7.904423 6.702328 27 C 8.678481 9.580640 9.337015 8.131225 7.056174 28 C 10.061676 10.963917 10.697469 9.471509 8.420896 29 C 10.818122 11.820055 11.680454 10.509931 9.377806 30 C 10.293784 11.396288 11.419291 10.342865 9.121081 31 C 8.937344 10.064305 10.147531 9.121768 7.867556 32 H 7.961109 8.395075 8.119367 7.370328 6.881693 33 H 9.047371 10.006071 10.068985 9.184694 8.137014 34 H 5.091051 5.977834 5.817876 4.708893 3.526342 35 H 6.793402 8.061472 8.385652 7.534659 6.162436 36 H 2.942687 4.262046 5.272448 5.281609 4.281380 37 H 1.084389 2.133379 3.385673 3.873482 3.402043 38 H 2.146804 1.083859 2.157662 3.408603 3.873038 39 H 3.873302 3.408709 2.157100 1.083982 2.147618 40 H 3.395757 3.872756 3.390708 2.142400 1.083569 41 H 8.238488 9.025714 8.650160 7.391632 6.418430 42 H 11.896109 12.886888 12.719266 11.529087 10.418900 43 H 11.021553 12.176231 12.282569 11.252457 9.997924 44 H 6.996609 8.148995 8.469396 7.717624 6.493453 45 H 5.341900 6.429270 6.724763 6.024517 4.851881 46 H 6.461377 7.448537 7.318880 6.159240 4.927752 47 H 6.817026 7.974640 8.117512 7.145052 5.828655 48 H 7.844005 8.946129 8.937890 7.824499 6.542439 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825260 2.428925 1.384938 0.000000 30 C 2.443037 2.785958 2.380683 1.390394 0.000000 31 C 1.394889 2.378957 2.720461 2.394091 1.384321 32 H 5.558295 5.490859 6.267513 7.034626 7.088412 33 H 3.051066 3.546473 3.921225 3.901461 3.445920 34 H 3.196729 3.609198 4.993515 5.877003 5.634881 35 H 2.758602 4.040306 4.998835 5.055955 4.099702 36 H 7.296773 8.315931 9.604801 10.031300 9.209695 37 H 8.304468 9.118004 10.486850 11.128941 10.480270 38 H 10.013482 10.596773 11.980940 12.806961 12.337477 39 H 8.131412 8.173755 9.460945 10.592145 10.566716 40 H 5.897962 6.137012 7.479973 8.485746 8.320026 41 H 2.146073 1.081635 2.145963 3.402897 3.867485 42 H 3.908240 3.404929 2.147749 1.083161 2.162191 43 H 3.410147 3.868848 3.377207 2.162173 1.083382 44 H 2.753124 3.993515 4.929164 4.988499 4.059705 45 H 3.461372 4.469049 5.689999 6.121757 5.431186 46 H 3.332429 3.678433 4.770519 5.475894 5.248035 47 H 4.010079 4.742952 5.666559 5.989668 5.425143 48 H 2.668713 3.205930 3.956555 4.270639 3.875176 31 32 33 34 35 31 C 0.000000 32 H 6.397874 0.000000 33 H 2.983431 4.162812 0.000000 34 H 4.434698 5.028136 4.942339 0.000000 35 H 2.824053 7.125559 4.716770 3.490245 0.000000 36 H 7.846213 8.838251 8.537134 5.234517 5.212468 37 H 9.101632 8.418746 9.218547 5.621512 6.806357 38 H 10.990840 9.141626 10.837559 6.998541 8.928204 39 H 9.422126 7.418197 9.465345 4.995682 8.072110 40 H 7.124542 6.528482 7.565259 2.751947 5.623894 41 H 3.367037 5.153496 4.130219 3.169736 4.522768 42 H 3.386796 7.792752 4.663433 6.930437 6.063212 43 H 2.135623 7.880844 3.960697 6.556440 4.572414 44 H 2.822182 5.161166 2.695096 3.633984 2.562045 45 H 4.114055 4.606134 3.796226 2.540237 3.070572 46 H 4.258813 7.390724 6.181534 2.647056 3.061421 47 H 4.432391 8.586994 6.758050 3.887985 2.512293 48 H 3.076423 7.832970 5.641170 3.742177 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336663 0.000000 38 H 4.726906 2.457287 0.000000 39 H 6.291948 4.957423 4.303632 0.000000 40 H 4.747566 4.298186 4.956598 2.472027 0.000000 41 H 8.218917 8.789509 10.064157 7.331685 5.454580 42 H 11.095221 12.212008 13.878308 11.570517 9.507128 43 H 9.719886 11.124362 13.085668 11.528683 9.238363 44 H 5.985305 6.999960 8.945117 8.242394 6.076087 45 H 4.836741 5.447640 7.241208 6.599065 4.561754 46 H 5.816426 6.898882 8.475451 6.380472 4.040428 47 H 5.392965 7.007426 8.908424 7.556033 5.157840 48 H 6.714261 8.125767 9.936609 8.085471 5.700011 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476358 5.985471 4.539462 0.000000 45 H 4.538405 7.176931 6.087837 1.771895 0.000000 46 H 3.518090 6.435717 6.082423 4.762034 4.411709 47 H 4.911871 6.909060 6.005503 4.906277 4.853281 48 H 3.564012 5.171821 4.573286 4.423884 4.756483 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774682 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729691 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4637848717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4213282516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000089 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3651 3547. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3651 3547. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000001338 0.000001973 0.000001874 2 9 0.000000111 0.000002000 0.000001998 3 9 -0.000002587 -0.000000224 0.000000068 4 8 -0.000001255 0.000001796 -0.000002591 5 7 0.000001936 -0.000001674 0.000001255 6 7 0.000001300 -0.000003893 -0.000002408 7 7 0.000002375 -0.000003706 -0.000002246 8 7 0.000000877 -0.000000405 0.000000788 9 7 0.000000334 -0.000003687 -0.000001394 10 6 0.000000346 0.000001409 0.000001329 11 6 0.000002358 0.000001461 -0.000000405 12 6 0.000002006 0.000002487 0.000000883 13 6 0.000001983 -0.000001980 0.000001045 14 6 -0.000000132 0.000001770 -0.000000022 15 6 -0.000001672 0.000000925 0.000000396 16 6 -0.000002520 -0.000000007 0.000000000 17 6 0.000000749 0.000000674 0.000001638 18 6 -0.000000495 0.000001132 0.000000491 19 6 -0.000000631 -0.000001421 -0.000002390 20 6 0.000000081 -0.000000227 -0.000000725 21 6 0.000000590 -0.000000212 -0.000000204 22 6 0.000000274 -0.000001100 -0.000000280 23 6 0.000000373 -0.000002311 -0.000000976 24 6 -0.000000452 -0.000001853 -0.000001042 25 6 -0.000001592 -0.000000337 -0.000000543 26 6 -0.000000133 0.000000897 0.000000120 27 6 -0.000001667 0.000000278 0.000000398 28 6 0.000000421 -0.000000364 -0.000002453 29 6 -0.000000900 0.000000536 0.000001270 30 6 -0.000000732 0.000001369 0.000001041 31 6 0.000000277 0.000000721 -0.000000167 32 1 0.000002080 -0.000002784 -0.000000896 33 1 0.000001628 -0.000000261 0.000000332 34 1 -0.000001471 -0.000000833 0.000000585 35 1 0.000000176 0.000002012 0.000000581 36 1 0.000000008 0.000001471 0.000001028 37 1 0.000000919 0.000000178 0.000000140 38 1 0.000001031 -0.000001132 -0.000000694 39 1 -0.000001170 -0.000002134 -0.000001494 40 1 -0.000001073 -0.000000963 -0.000000982 41 1 -0.000001040 -0.000000792 -0.000000479 42 1 -0.000000782 0.000000725 0.000000062 43 1 0.000000034 0.000001827 0.000001239 44 1 0.000001212 0.000000958 0.000001310 45 1 0.000001328 0.000000218 0.000000363 46 1 -0.000001928 0.000001060 0.000000260 47 1 -0.000001996 0.000002228 0.000001028 48 1 -0.000001917 0.000002191 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003893 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002656 RMS 0.000000497 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.58D-10 DEPred=-4.02D-10 R= 3.93D-01 Trust test= 3.93D-01 RLast= 2.59D-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 --- 0.00181 0.00294 0.00350 0.00494 0.00794 Eigenvalues --- 0.00905 0.01100 0.01329 0.01529 0.01633 Eigenvalues --- 0.01799 0.01863 0.02077 0.02101 0.02124 Eigenvalues --- 0.02156 0.02164 0.02190 0.02193 0.02205 Eigenvalues --- 0.02215 0.02219 0.02224 0.02239 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02296 0.02352 Eigenvalues --- 0.02450 0.02513 0.02550 0.03013 0.04355 Eigenvalues --- 0.04570 0.04971 0.05161 0.05431 0.05548 Eigenvalues --- 0.05629 0.05934 0.06012 0.06284 0.06634 Eigenvalues --- 0.07099 0.08423 0.08497 0.09522 0.12697 Eigenvalues --- 0.15373 0.15720 0.15912 0.15986 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16014 0.16063 0.16234 0.17146 0.17856 Eigenvalues --- 0.19040 0.19491 0.20610 0.22022 0.22382 Eigenvalues --- 0.22742 0.22938 0.23325 0.23427 0.24050 Eigenvalues --- 0.24146 0.24685 0.24765 0.24949 0.24974 Eigenvalues --- 0.25037 0.25222 0.25498 0.25896 0.26197 Eigenvalues --- 0.27390 0.27934 0.29293 0.30122 0.30488 Eigenvalues --- 0.31019 0.32887 0.34464 0.34492 0.34586 Eigenvalues --- 0.34613 0.34655 0.34831 0.35059 0.35400 Eigenvalues --- 0.35485 0.35504 0.35545 0.35574 0.35609 Eigenvalues --- 0.35667 0.35836 0.35909 0.36094 0.36475 Eigenvalues --- 0.39896 0.40178 0.40728 0.42175 0.42617 Eigenvalues --- 0.43149 0.43796 0.45558 0.45886 0.46651 Eigenvalues --- 0.46774 0.47006 0.47118 0.47205 0.47668 Eigenvalues --- 0.48098 0.48230 0.49544 0.51089 0.52400 Eigenvalues --- 0.53038 0.53794 0.54453 0.56431 0.59830 Eigenvalues --- 0.64140 0.67348 1.28480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27328726D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64289 0.35583 0.01295 -0.00812 -0.00356 Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.725221D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.928078 6.677748 2 9 0 -2.006102 10.812593 2.835533 3 9 0 2.413151 9.468140 0.000813 4 8 0 1.073016 8.393335 4.472317 5 7 0 1.116972 11.170556 5.083928 6 7 0 2.152786 10.907479 5.912664 7 7 0 2.697664 12.553242 4.460878 8 7 0 -0.511525 7.358150 6.486414 9 7 0 3.789890 4.281058 11.977995 10 6 0 3.071460 11.761179 5.500582 11 6 0 1.461940 12.147059 4.227146 12 6 0 -0.104808 10.396330 5.145669 13 6 0 -0.064338 9.169084 4.193966 14 6 0 -1.365230 8.319782 4.372562 15 6 0 -1.374109 7.104628 3.433871 16 6 0 -1.499558 7.859576 5.800735 17 6 0 -2.209305 7.235743 8.040857 18 6 0 -0.891051 7.006971 7.765508 19 6 0 2.997779 4.743445 11.268009 20 6 0 0.109541 6.428567 8.681426 21 6 0 -0.108421 6.398038 10.064291 22 6 0 0.832812 5.843031 10.916312 23 6 0 2.017371 5.315451 10.389372 24 6 0 2.251028 5.348123 9.010240 25 6 0 1.300316 5.901963 8.167198 26 6 0 0.063052 9.652184 2.751843 27 6 0 1.188621 9.324845 1.997849 28 6 0 1.314192 9.798794 0.702222 29 6 0 0.354178 10.599450 0.106088 30 6 0 -0.774406 10.932144 0.846904 31 6 0 -0.898390 10.457630 2.141433 32 1 0 4.043123 11.818787 5.970462 33 1 0 0.791138 12.526722 3.469977 34 1 0 0.903484 7.945419 5.320825 35 1 0 -2.219667 8.957560 4.136238 36 1 0 -2.757844 7.022191 8.946082 37 1 0 -1.011502 6.825209 10.486036 38 1 0 0.658261 5.824883 11.985869 39 1 0 3.169587 4.939440 8.604970 40 1 0 1.475005 5.923522 7.098021 41 1 0 1.961664 8.704582 2.430991 42 1 0 0.486838 10.952750 -0.909204 43 1 0 -1.557510 11.555498 0.432302 44 1 0 -0.946461 11.045034 4.901392 45 1 0 -0.209654 10.061756 6.178063 46 1 0 -0.495226 6.482295 3.615035 47 1 0 -2.270968 6.503649 3.600219 48 1 0 -1.365259 7.427061 2.390307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904775 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648879 4.244153 4.790148 0.000000 5 N 5.472202 3.864843 5.515103 2.844109 0.000000 6 N 5.995022 5.174369 6.090112 3.092155 1.352377 7 N 7.660887 5.272287 5.430560 4.465919 2.190570 8 N 2.553166 5.243651 7.420836 2.763868 4.376461 9 N 9.348777 12.642748 13.124562 8.979278 10.106326 10 C 7.270135 5.812395 5.994902 4.048886 2.083856 11 C 6.606880 3.967960 5.093457 3.781774 1.344112 12 C 4.096416 3.020749 5.802689 2.419227 1.447752 13 C 4.035562 2.883905 4.879540 1.404578 2.488657 14 C 2.848970 2.997879 5.891271 2.441394 3.846334 15 C 3.717700 3.808730 5.631644 2.954244 5.045785 16 C 1.733182 4.215367 7.178848 2.944101 4.280495 17 C 1.717969 6.319062 9.539025 4.984789 5.940564 18 C 2.539574 6.326986 8.790084 4.077336 5.344012 19 C 8.191498 11.531697 12.231690 7.950336 9.115265 20 C 3.986027 7.607239 9.481491 4.743964 6.036834 21 C 4.704246 8.680117 10.819309 6.053691 7.005893 22 C 6.078564 9.902271 11.609781 6.934466 7.904427 23 C 6.760533 10.171892 11.194803 6.736224 7.952403 24 C 6.292494 9.279579 9.908107 5.590507 7.113560 25 C 4.975472 7.967016 8.980304 4.462146 6.107229 26 C 5.265370 2.373805 3.622845 2.358975 2.975706 27 C 6.429428 3.622342 2.346947 2.646520 3.596619 28 C 7.599838 4.074697 1.344997 4.030769 4.595648 29 C 7.843844 3.614723 2.351662 4.944454 5.068226 30 C 6.924225 2.342224 3.608281 4.796055 4.646131 31 C 5.600336 1.354547 4.065421 3.685211 3.637064 32 H 8.071154 6.887186 6.619597 4.774903 3.125461 33 H 6.764339 3.341453 4.901118 4.262515 2.133118 34 H 4.125938 4.781533 5.735879 0.974339 3.240865 35 H 2.849035 2.275652 6.231005 3.357537 4.114441 36 H 2.453818 7.229874 10.617895 6.047321 6.865811 37 H 4.432304 8.684391 11.342540 6.555078 7.252255 38 H 6.777210 10.756614 12.648894 7.951253 8.742049 39 H 7.114942 9.724612 9.752580 5.779603 7.445654 40 H 4.914984 7.361380 7.988416 3.627105 5.631707 41 H 6.571577 4.511156 2.587011 2.248018 3.719222 42 H 8.878010 4.500827 2.596706 5.987903 6.030103 43 H 7.363703 2.555125 4.506594 5.765472 5.379467 44 H 4.130227 2.333376 6.147297 3.360640 2.075291 45 H 3.542420 3.868266 6.737203 2.708956 2.046095 46 H 4.208192 4.652080 5.516931 2.616561 5.170747 47 H 3.467184 4.384278 6.609455 3.938743 5.954793 48 H 4.613284 3.474296 4.914475 3.348677 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474984 6.433558 0.000000 9 N 9.131145 11.230719 7.624180 0.000000 10 C 1.320067 1.359437 5.761624 9.920950 0.000000 11 C 2.203361 1.321600 5.650886 11.285787 2.088323 12 C 2.438501 3.602090 3.345677 9.962224 3.475263 13 C 3.300239 4.376347 2.955466 9.966894 4.273105 14 C 4.630824 5.868312 2.474252 10.036392 5.727116 15 C 5.748485 6.879060 3.182192 10.375042 6.761497 16 C 4.758347 6.437577 1.302995 8.884965 6.017209 17 C 6.085942 8.072817 2.305154 7.760255 7.403989 18 C 5.283175 7.386513 1.379655 6.861987 6.590438 19 C 8.209084 10.364364 6.481940 1.159880 9.083901 20 C 5.648146 7.875471 2.463316 5.387405 6.879498 21 C 6.533309 8.784013 3.726327 4.831220 7.726731 22 C 7.240681 9.496169 4.871019 3.508737 8.328635 23 C 7.164498 9.380590 5.079470 2.595287 8.158357 24 C 6.364830 8.532873 4.247541 3.509173 7.356500 25 C 5.555612 7.741376 2.868499 4.831923 6.676692 26 C 3.991684 4.275291 4.420379 11.307529 4.588457 27 C 4.331295 4.332005 5.187061 11.480841 4.663683 28 C 5.392692 4.860913 6.538109 12.795216 5.473865 29 C 6.086559 5.317276 7.208608 13.880503 6.150918 30 C 5.850725 5.267260 6.681813 13.746670 6.093824 31 C 4.871779 4.764769 5.351196 12.525493 5.361234 32 H 2.099332 2.151402 6.395961 9.642196 1.080850 33 H 3.231525 2.148820 6.124538 12.221697 3.147900 34 H 3.268766 5.019026 1.925028 8.128763 4.392318 35 H 5.106488 6.100365 3.316502 10.930581 6.141476 36 H 6.957828 8.970627 3.347952 7.718751 8.265002 37 H 6.898795 9.103340 4.065830 5.634892 8.117212 38 H 8.059169 10.298324 5.827805 3.491497 9.117132 39 H 6.625698 8.681370 4.887639 3.492212 7.495530 40 H 5.167619 7.238964 2.525573 5.645399 6.259291 41 H 4.124479 4.412972 4.937206 10.679666 4.471780 42 H 7.022487 6.023878 8.283299 14.882928 6.958389 43 H 6.649857 5.944024 7.440705 14.656575 6.867105 44 H 3.262963 3.968424 4.036655 10.874866 4.124994 45 H 2.523254 4.196275 2.737827 9.113290 3.756691 46 H 5.645646 6.911324 3.002034 9.651257 6.644032 47 H 6.656630 7.875634 3.486536 10.576438 7.732693 48 H 6.074286 6.860928 4.184699 11.331225 6.938506 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346484 1.553547 0.000000 14 C 4.760471 2.549198 1.563820 0.000000 15 C 5.839398 3.921311 2.560317 1.535518 0.000000 16 C 5.443268 2.968091 2.521186 1.506490 2.487514 17 C 7.221042 4.774969 4.810121 3.917141 4.683915 18 C 6.669113 4.355397 4.256066 3.668842 4.359582 19 C 10.331798 8.891805 8.888472 8.909166 9.276978 20 C 7.373652 5.318897 5.260985 4.931324 5.495008 21 C 8.342035 6.338706 6.491638 6.137463 6.787025 22 C 9.213116 7.410262 7.553638 7.333918 7.902471 23 C 9.216963 7.603643 7.587296 7.527948 7.942436 24 C 8.350220 6.780063 6.569411 6.589092 6.879158 25 C 7.385889 5.594939 5.321930 5.229747 5.568064 26 C 3.218355 2.512436 1.526215 2.538112 3.003437 27 C 3.606849 3.567886 2.533199 3.629265 3.682269 28 C 4.238074 4.702641 3.806462 4.778930 4.684805 29 C 4.539312 5.064514 4.351074 5.133814 5.125905 30 C 4.231229 4.383474 3.849078 4.427615 4.658532 31 C 3.574288 3.107888 2.562984 3.125103 3.624820 32 H 3.131999 4.461950 5.200779 6.636762 7.616035 33 H 1.080474 2.854686 3.539736 4.812788 5.838553 34 H 4.377418 2.655993 1.924539 2.487251 3.074892 35 H 4.871899 2.749843 2.166453 1.092095 2.154447 36 H 8.144888 5.732936 5.869134 4.953807 5.683835 37 H 8.579842 6.488028 6.780930 6.303446 7.067006 38 H 10.040597 8.262490 8.509970 8.263261 8.882846 39 H 8.604136 7.243346 6.914124 7.064315 7.216195 40 H 6.853795 5.129668 4.619176 4.608376 4.789411 41 H 3.914913 3.808122 2.725533 3.871175 3.833146 42 H 5.362769 6.109103 5.433931 6.185445 6.093724 43 H 4.885475 5.066542 4.698367 5.102203 5.371526 44 H 2.733032 1.090353 2.190384 2.807495 4.226500 45 H 3.308896 1.090307 2.180509 2.762185 4.198946 46 H 6.024511 4.220775 2.782025 2.169588 1.092042 47 H 6.795272 4.715255 3.510883 2.171454 1.092338 48 H 5.800467 4.242324 2.824930 2.174002 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474667 4.227525 0.000000 21 C 4.716913 3.034757 2.503541 3.719555 1.400270 22 C 5.972901 4.411618 3.775451 2.453541 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538521 4.939371 3.764810 2.453731 2.421042 25 C 4.155923 3.756644 2.486864 3.720023 1.399889 26 C 3.866644 6.243113 5.748417 10.258335 6.749357 27 C 4.882137 7.240731 6.554652 10.497531 7.363629 28 C 6.137800 8.534625 7.908690 11.833296 8.745131 29 C 6.585761 8.991470 8.551211 12.879049 9.539001 30 C 5.874263 8.214334 7.955355 12.693653 9.079830 31 C 4.527889 6.848522 6.598281 11.451046 7.747308 32 H 6.813625 8.023944 7.121926 8.900405 7.202560 33 H 5.697541 7.608552 7.193678 11.236458 8.050545 34 H 2.451999 4.194242 3.174510 7.071613 3.771581 35 H 2.120065 4.267412 4.329159 9.789927 5.699100 36 H 3.489657 1.079783 2.208824 6.611446 2.940123 37 H 4.822879 2.753574 2.729252 4.584709 2.161175 38 H 6.859450 5.077065 4.648565 2.675476 3.403656 39 H 6.179955 5.875688 4.633375 2.675764 3.404002 40 H 3.778794 4.023059 2.686563 4.593498 2.150985 41 H 4.904006 7.143183 6.283068 9.739458 6.904966 42 H 7.650933 10.059270 9.629038 13.897655 10.610880 43 H 6.517919 8.773553 8.655009 13.585554 9.854569 44 H 3.355873 5.095264 4.950978 9.787792 6.059337 45 H 2.579889 3.931279 3.509415 8.029921 4.423661 46 H 2.771799 4.805585 4.202188 8.590268 5.102641 47 H 2.697384 4.501003 4.416688 9.468528 5.611696 48 H 3.440367 5.716444 5.412406 10.249463 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386113 0.000000 26 C 8.005671 9.042165 8.997693 7.904411 6.702317 27 C 8.678479 9.580637 9.337008 8.131214 7.056165 28 C 10.061675 10.963915 10.697462 9.471499 8.420888 29 C 10.818118 11.820049 11.680445 10.509919 9.377796 30 C 10.293779 11.396281 11.419280 10.342853 9.121070 31 C 8.937339 10.064298 10.147520 9.121754 7.867545 32 H 7.961110 8.395069 8.119348 7.370301 6.881675 33 H 9.047373 10.006067 10.068968 9.184665 8.136989 34 H 5.091052 5.977834 5.817872 4.708885 3.526333 35 H 6.793403 8.061472 8.385650 7.534656 6.162434 36 H 2.942686 4.262046 5.272450 5.281611 4.281382 37 H 1.084389 2.133379 3.385674 3.873481 3.402043 38 H 2.146805 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238487 9.025711 8.650153 7.391621 6.418421 42 H 11.896106 12.886883 12.719257 11.529075 10.418890 43 H 11.021546 12.176223 12.282557 11.252444 9.997913 44 H 6.996600 8.148982 8.469377 7.717601 6.493434 45 H 5.341896 6.429261 6.724744 6.024494 4.851861 46 H 6.461395 7.448557 7.318901 6.159261 4.927773 47 H 6.817037 7.974653 8.117529 7.145069 5.828671 48 H 7.844015 8.946141 8.937904 7.824515 6.542453 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443036 2.785958 2.380684 1.390394 0.000000 31 C 1.394888 2.378956 2.720462 2.394091 1.384320 32 H 5.558295 5.490864 6.267519 7.034627 7.088411 33 H 3.051032 3.546431 3.921180 3.901418 3.445885 34 H 3.196724 3.609195 4.993514 5.876998 5.634875 35 H 2.758597 4.040300 4.998829 5.055946 4.099693 36 H 7.296774 8.315933 9.604802 10.031299 9.209694 37 H 8.304468 9.118006 10.486852 11.128939 10.480267 38 H 10.013478 10.596771 11.980939 12.806957 12.337472 39 H 8.131396 8.173741 9.460932 10.592130 10.566701 40 H 5.897949 6.137000 7.479962 8.485734 8.320013 41 H 2.146072 1.081635 2.145964 3.402897 3.867486 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753127 3.993518 4.929168 4.988502 4.059707 45 H 3.461372 4.469049 5.689999 6.121756 5.431185 46 H 3.332413 3.678413 4.770497 5.475871 5.248014 47 H 4.010070 4.742941 5.666545 5.989652 5.425128 48 H 2.668699 3.205918 3.956539 4.270617 3.875153 31 32 33 34 35 31 C 0.000000 32 H 6.397873 0.000000 33 H 2.983401 4.162812 0.000000 34 H 4.434692 5.028155 4.942328 0.000000 35 H 2.824045 7.125555 4.716754 3.490236 0.000000 36 H 7.846213 8.838258 8.537146 5.234516 5.212474 37 H 9.101630 8.418756 9.218559 5.621516 6.806358 38 H 10.990834 9.141624 10.837561 6.998544 8.928205 39 H 9.422110 7.418160 9.465306 4.995671 8.072106 40 H 7.124528 6.528458 7.565225 2.751931 5.623890 41 H 3.367036 5.153504 4.130179 3.169735 4.522764 42 H 3.386796 7.792753 4.663391 6.930433 6.063203 43 H 2.135622 7.880840 3.960669 6.556434 4.572404 44 H 2.822186 5.161158 2.695106 3.633984 2.562043 45 H 4.114056 4.606123 3.796231 2.540240 3.070577 46 H 4.258795 7.390724 6.181495 2.647044 3.061419 47 H 4.432379 8.586996 6.758022 3.887973 2.512295 48 H 3.076402 7.832967 5.641124 3.742169 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336658 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291951 4.957422 4.303632 0.000000 40 H 4.747569 4.298186 4.956598 2.472027 0.000000 41 H 8.218918 8.789511 10.064156 7.331670 5.454567 42 H 11.095221 12.212006 13.878304 11.570503 9.507116 43 H 9.719883 11.124357 13.085661 11.528667 9.238350 44 H 5.985306 6.999957 8.945106 8.242367 6.076065 45 H 4.836751 5.447644 7.241201 6.599036 4.561730 46 H 5.816442 6.898897 8.475470 6.380494 4.040449 47 H 5.392976 7.007434 8.908436 7.556052 5.157856 48 H 6.714269 8.125773 9.936620 8.085488 5.700027 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476359 5.985473 4.539463 0.000000 45 H 4.538402 7.176930 6.087836 1.771894 0.000000 46 H 3.518072 6.435694 6.082403 4.762029 4.411713 47 H 4.911861 6.909044 6.005489 4.906277 4.853290 48 H 3.564005 5.171800 4.573263 4.423875 4.756484 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729693 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652542188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227975096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000000 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3669 3579. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000872 0.000001827 0.000001393 2 9 0.000000144 0.000002037 0.000001551 3 9 -0.000002273 -0.000000384 -0.000000246 4 8 -0.000001103 0.000000837 -0.000000807 5 7 0.000001811 -0.000001412 0.000000355 6 7 0.000000667 -0.000000851 -0.000000660 7 7 0.000001748 -0.000001037 0.000000260 8 7 0.000000599 -0.000000061 0.000000321 9 7 0.000000008 -0.000003286 -0.000001832 10 6 0.000002817 -0.000001965 -0.000001191 11 6 0.000002371 -0.000000164 -0.000000413 12 6 0.000001253 0.000001187 0.000000557 13 6 0.000001033 -0.000000862 0.000000320 14 6 -0.000000574 0.000000996 0.000000572 15 6 -0.000001533 0.000000961 0.000000419 16 6 -0.000001821 0.000001479 0.000000347 17 6 0.000000435 0.000001265 0.000001116 18 6 -0.000000328 0.000000619 0.000000381 19 6 -0.000000137 -0.000002140 -0.000001719 20 6 0.000000206 -0.000000377 -0.000000382 21 6 0.000000624 -0.000000311 -0.000000085 22 6 0.000000361 -0.000000985 -0.000000540 23 6 0.000000036 -0.000001943 -0.000001219 24 6 -0.000000454 -0.000001855 -0.000001048 25 6 -0.000001118 -0.000000661 -0.000000577 26 6 -0.000000498 0.000000666 0.000000093 27 6 -0.000001250 0.000000116 0.000000087 28 6 -0.000000215 -0.000000115 -0.000001340 29 6 -0.000000820 0.000000589 0.000000836 30 6 -0.000000576 0.000001400 0.000000764 31 6 0.000000195 0.000000982 0.000000314 32 1 0.000002250 -0.000002524 -0.000001003 33 1 0.000001656 -0.000000234 0.000000337 34 1 -0.000000543 -0.000000720 0.000000237 35 1 -0.000000084 0.000001842 0.000001004 36 1 0.000000209 0.000001531 0.000000943 37 1 0.000000906 0.000000203 0.000000233 38 1 0.000000958 -0.000001119 -0.000000587 39 1 -0.000001115 -0.000002205 -0.000001577 40 1 -0.000001019 -0.000000963 -0.000000921 41 1 -0.000001107 -0.000000676 -0.000000636 42 1 -0.000000964 0.000000745 0.000000171 43 1 -0.000000011 0.000001855 0.000001112 44 1 0.000001211 0.000000964 0.000001038 45 1 0.000001403 0.000000074 0.000000360 46 1 -0.000002176 0.000000929 0.000000087 47 1 -0.000002082 0.000001993 0.000000886 48 1 -0.000001972 0.000001754 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001028 RMS 0.000000182 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= -1.61D-10 DEPred=-1.73D-10 R= 9.36D-01 Trust test= 9.36D-01 RLast= 8.31D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00182 0.00291 0.00343 0.00629 0.00831 Eigenvalues --- 0.00908 0.01087 0.01331 0.01501 0.01632 Eigenvalues --- 0.01799 0.01868 0.02048 0.02101 0.02112 Eigenvalues --- 0.02156 0.02163 0.02190 0.02193 0.02204 Eigenvalues --- 0.02215 0.02218 0.02224 0.02242 0.02243 Eigenvalues --- 0.02253 0.02269 0.02277 0.02301 0.02363 Eigenvalues --- 0.02426 0.02500 0.02566 0.03051 0.04348 Eigenvalues --- 0.04708 0.04979 0.05212 0.05427 0.05554 Eigenvalues --- 0.05630 0.05934 0.06031 0.06623 0.07070 Eigenvalues --- 0.07267 0.08421 0.08517 0.09512 0.12713 Eigenvalues --- 0.15432 0.15661 0.15827 0.15944 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16033 0.16198 0.17109 0.17964 Eigenvalues --- 0.19129 0.19757 0.20566 0.22013 0.22180 Eigenvalues --- 0.22693 0.22944 0.23295 0.23373 0.23940 Eigenvalues --- 0.24124 0.24609 0.24695 0.24900 0.24982 Eigenvalues --- 0.25023 0.25098 0.25513 0.25905 0.26345 Eigenvalues --- 0.27188 0.27994 0.29254 0.30084 0.30377 Eigenvalues --- 0.31488 0.32882 0.34420 0.34556 0.34595 Eigenvalues --- 0.34654 0.34715 0.34849 0.35059 0.35391 Eigenvalues --- 0.35461 0.35504 0.35558 0.35576 0.35611 Eigenvalues --- 0.35619 0.35835 0.35907 0.36086 0.36474 Eigenvalues --- 0.39529 0.40177 0.40879 0.42111 0.42596 Eigenvalues --- 0.43098 0.43906 0.45187 0.45851 0.46702 Eigenvalues --- 0.46777 0.46998 0.47110 0.47227 0.47602 Eigenvalues --- 0.47857 0.48233 0.49741 0.50739 0.52332 Eigenvalues --- 0.53019 0.53693 0.54048 0.56166 0.59749 Eigenvalues --- 0.64053 0.67187 1.28303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.83048676D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.94163 0.01572 -0.03450 0.06300 0.01414 Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86047 A18 1.93141 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.193846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.928118 6.677760 2 9 0 -2.006105 10.812579 2.835531 3 9 0 2.413158 9.468154 0.000813 4 8 0 1.073024 8.393339 4.472320 5 7 0 1.116964 11.170559 5.083925 6 7 0 2.152780 10.907485 5.912658 7 7 0 2.697641 12.553269 4.460890 8 7 0 -0.511525 7.358137 6.486410 9 7 0 3.789876 4.281021 11.977987 10 6 0 3.071445 11.761199 5.500585 11 6 0 1.461923 12.147073 4.227151 12 6 0 -0.104811 10.396327 5.145666 13 6 0 -0.064333 9.169080 4.193964 14 6 0 -1.365222 8.319772 4.372558 15 6 0 -1.374091 7.104614 3.433873 16 6 0 -1.499555 7.859574 5.800733 17 6 0 -2.209293 7.235785 8.040870 18 6 0 -0.891047 7.006983 7.765511 19 6 0 2.997770 4.743419 11.268003 20 6 0 0.109542 6.428570 8.681427 21 6 0 -0.108411 6.398054 10.064294 22 6 0 0.832819 5.843038 10.916313 23 6 0 2.017366 5.315434 10.389368 24 6 0 2.251013 5.348093 9.010234 25 6 0 1.300305 5.901943 8.167195 26 6 0 0.063055 9.652182 2.751841 27 6 0 1.188627 9.324850 1.997848 28 6 0 1.314196 9.798799 0.702220 29 6 0 0.354177 10.599449 0.106086 30 6 0 -0.774410 10.932135 0.846900 31 6 0 -0.898392 10.457620 2.141429 32 1 0 4.043107 11.818812 5.970469 33 1 0 0.791117 12.526734 3.469984 34 1 0 0.903488 7.945416 5.320825 35 1 0 -2.219660 8.957545 4.136226 36 1 0 -2.757830 7.022254 8.946102 37 1 0 -1.011482 6.825242 10.486041 38 1 0 0.658275 5.824899 11.985870 39 1 0 3.169563 4.939392 8.604960 40 1 0 1.474986 5.923491 7.098016 41 1 0 1.961674 8.704592 2.430990 42 1 0 0.486836 10.952749 -0.909206 43 1 0 -1.557518 11.555484 0.432297 44 1 0 -0.946470 11.045026 4.901392 45 1 0 -0.209654 10.061752 6.178059 46 1 0 -0.495204 6.482287 3.615042 47 1 0 -2.270947 6.503631 3.600221 48 1 0 -1.365240 7.427045 2.390308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904751 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648874 4.244153 4.790153 0.000000 5 N 5.472167 3.864840 5.515100 2.844106 0.000000 6 N 5.994990 5.174364 6.090106 3.092148 1.352376 7 N 7.660851 5.272287 5.430576 4.465929 2.190570 8 N 2.553166 5.243650 7.420842 2.763873 4.376472 9 N 9.348775 12.642751 13.124572 8.979281 10.106348 10 C 7.270102 5.812393 5.994905 4.048888 2.083856 11 C 6.606845 3.967959 5.093465 3.781781 1.344112 12 C 4.096383 3.020747 5.802688 2.419225 1.447751 13 C 4.035549 2.883905 4.879541 1.404577 2.488657 14 C 2.848972 2.997878 5.891272 2.441395 3.846334 15 C 3.717722 3.808735 5.631649 2.954244 5.045784 16 C 1.733181 4.215359 7.178852 2.944104 4.280492 17 C 1.717968 6.319043 9.539027 4.984785 5.940536 18 C 2.539572 6.326976 8.790089 4.077336 5.344004 19 C 8.191496 11.531698 12.231699 7.950338 9.115283 20 C 3.986025 7.607234 9.481497 4.743964 6.036836 21 C 4.704244 8.680109 10.819310 6.053686 7.005885 22 C 6.078562 9.902266 11.609783 6.934463 7.904427 23 C 6.760531 10.171891 11.194811 6.736225 7.952417 24 C 6.292492 9.279581 9.908121 5.590514 7.113584 25 C 4.975470 7.967016 8.980317 4.462153 6.107249 26 C 5.265360 2.373805 3.622844 2.358977 2.975704 27 C 6.429424 3.622342 2.346947 2.646524 3.596617 28 C 7.599835 4.074698 1.344996 4.030774 4.595646 29 C 7.843835 3.614723 2.351661 4.944457 5.068224 30 C 6.924210 2.342225 3.608281 4.796057 4.646130 31 C 5.600320 1.354548 4.065421 3.685212 3.637063 32 H 8.071120 6.887184 6.619601 4.774904 3.125460 33 H 6.764302 3.341453 4.901131 4.262523 2.133118 34 H 4.125932 4.781532 5.735883 0.974340 3.240871 35 H 2.849034 2.275646 6.230999 3.357536 4.114441 36 H 2.453817 7.229850 10.617897 6.047317 6.865776 37 H 4.432303 8.684379 11.342537 6.555069 7.252235 38 H 6.777208 10.756607 12.648894 7.951247 8.742043 39 H 7.114940 9.724617 9.752599 5.779614 7.445689 40 H 4.914981 7.361383 7.988435 3.627121 5.631738 41 H 6.571578 4.511156 2.587011 2.248022 3.719219 42 H 8.878002 4.500828 2.596705 5.987906 6.030102 43 H 7.363686 2.555126 4.506594 5.765474 5.379467 44 H 4.130184 2.333375 6.147300 3.360639 2.075292 45 H 3.542383 3.868265 6.737201 2.708949 2.046094 46 H 4.208217 4.652084 5.516939 2.616560 5.170744 47 H 3.467219 4.384282 6.609460 3.938743 5.954791 48 H 4.613302 3.474302 4.914478 3.348676 5.237443 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474995 6.433574 0.000000 9 N 9.131173 11.230753 7.624179 0.000000 10 C 1.320067 1.359437 5.761639 9.920985 0.000000 11 C 2.203360 1.321600 5.650899 11.285814 2.088323 12 C 2.438499 3.602090 3.345685 9.962237 3.475262 13 C 3.300235 4.376355 2.955470 9.966898 4.273107 14 C 4.630822 5.868318 2.474250 10.036389 5.727118 15 C 5.748480 6.879070 3.182181 10.375024 6.761499 16 C 4.758344 6.437577 1.302995 8.884964 6.017209 17 C 6.085914 8.072787 2.305154 7.760254 7.403960 18 C 5.283168 7.386507 1.379655 6.861986 6.590433 19 C 8.209107 10.364392 6.481939 1.159880 9.083929 20 C 5.648149 7.875476 2.463315 5.387405 6.879503 21 C 6.533302 8.784004 3.726327 4.831220 7.726723 22 C 7.240682 9.496170 4.871019 3.508737 8.328636 23 C 7.164517 9.380612 5.079469 2.595287 8.158380 24 C 6.364862 8.532911 4.247538 3.509173 7.356539 25 C 5.555637 7.741407 2.868496 4.831924 6.676723 26 C 3.991680 4.275301 4.420384 11.307535 4.588460 27 C 4.331289 4.332019 5.187067 11.480849 4.663686 28 C 5.392687 4.860928 6.538114 12.795225 5.473869 29 C 6.086554 5.317288 7.208611 13.880511 6.150921 30 C 5.850723 5.267270 6.681814 13.746677 6.093827 31 C 4.871776 4.764777 5.351198 12.525498 5.361236 32 H 2.099332 2.151403 6.395974 9.642235 1.080850 33 H 3.231524 2.148821 6.124549 12.221720 3.147901 34 H 3.268769 5.019042 1.925031 8.128765 4.392329 35 H 5.106487 6.100367 3.316504 10.930582 6.141477 36 H 6.957794 8.970586 3.347954 7.718753 8.264964 37 H 6.898774 9.103314 4.065831 5.634891 8.117187 38 H 8.059164 10.298315 5.827805 3.491496 9.117125 39 H 6.625743 8.681425 4.887636 3.492213 7.495587 40 H 5.167657 7.239011 2.525569 5.645400 6.259337 41 H 4.124472 4.412987 4.937213 10.679675 4.471784 42 H 7.022482 6.023890 8.283302 14.882936 6.958392 43 H 6.649855 5.944031 7.440706 14.656581 6.867107 44 H 3.262963 3.968423 4.036658 10.874876 4.124994 45 H 2.523251 4.196271 2.737835 9.113300 3.756688 46 H 5.645639 6.911334 3.002021 9.651235 6.644033 47 H 6.656625 7.875642 3.486522 10.576414 7.732694 48 H 6.074280 6.860938 4.184690 11.331208 6.938507 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346491 1.553548 0.000000 14 C 4.760476 2.549199 1.563820 0.000000 15 C 5.839406 3.921311 2.560318 1.535518 0.000000 16 C 5.443267 2.968087 2.521185 1.506490 2.487515 17 C 7.221014 4.774943 4.810112 3.917142 4.683929 18 C 6.669107 4.355389 4.256063 3.668841 4.359582 19 C 10.331821 8.891816 8.888474 8.909162 9.276961 20 C 7.373655 5.318896 5.260984 4.931321 5.495000 21 C 8.342027 6.338699 6.491633 6.137462 6.787021 22 C 9.213117 7.410260 7.553635 7.333916 7.902463 23 C 9.216980 7.603651 7.587298 7.527945 7.942421 24 C 8.350250 6.780078 6.569416 6.589088 6.879139 25 C 7.385914 5.594951 5.321935 5.229742 5.568047 26 C 3.218362 2.512436 1.526216 2.538113 3.003441 27 C 3.606858 3.567885 2.533199 3.629266 3.682274 28 C 4.238083 4.702641 3.806464 4.778931 4.684811 29 C 4.539319 5.064513 4.351075 5.133813 5.125909 30 C 4.231235 4.383474 3.849079 4.427614 4.658537 31 C 3.574293 3.107888 2.562985 3.125102 3.624824 32 H 3.132000 4.461949 5.200780 6.636763 7.616037 33 H 1.080474 2.854686 3.539743 4.812793 5.838563 34 H 4.377430 2.655996 1.924538 2.487248 3.074883 35 H 4.871900 2.749845 2.166452 1.092095 2.154446 36 H 8.144850 5.732904 5.869123 4.953808 5.683853 37 H 8.579821 6.488012 6.780922 6.303446 7.067008 38 H 10.040591 8.262484 8.509965 8.263260 8.882840 39 H 8.604180 7.243368 6.914133 7.064310 7.216171 40 H 6.853832 5.129687 4.619185 4.608370 4.789388 41 H 3.914922 3.808122 2.725533 3.871176 3.833149 42 H 5.362776 6.109102 5.433931 6.185444 6.093729 43 H 4.885480 5.066542 4.698368 5.102202 5.371531 44 H 2.733032 1.090353 2.190386 2.807495 4.226502 45 H 3.308894 1.090307 2.180508 2.762185 4.198944 46 H 6.024518 4.220773 2.782024 2.169588 1.092042 47 H 6.795278 4.715255 3.510883 2.171453 1.092338 48 H 5.800474 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613605 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034756 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453541 2.420886 23 C 6.316403 5.202675 4.266711 1.435407 2.792118 24 C 5.538520 4.939370 3.764809 2.453731 2.421042 25 C 4.155921 3.756644 2.486863 3.720023 1.399889 26 C 3.866644 6.243106 5.748416 10.258339 6.749358 27 C 4.882140 7.240730 6.554654 10.497537 7.363633 28 C 6.137803 8.534624 7.908693 11.833303 8.745135 29 C 6.585760 8.991464 8.551210 12.879055 9.539002 30 C 5.874260 8.214323 7.955351 12.693657 9.079829 31 C 4.527885 6.848510 6.598277 11.451049 7.747306 32 H 6.813624 8.023915 7.121921 8.900437 7.202565 33 H 5.697539 7.608522 7.193670 11.236477 8.050546 34 H 2.451999 4.194238 3.174509 7.071614 3.771581 35 H 2.120065 4.267413 4.329160 9.789927 5.699101 36 H 3.489657 1.079784 2.208825 6.611448 2.940125 37 H 4.822880 2.753571 2.729252 4.584709 2.161175 38 H 6.859450 5.077063 4.648564 2.675476 3.403656 39 H 6.179953 5.875688 4.633374 2.675764 3.404001 40 H 3.778791 4.023059 2.686562 4.593498 2.150985 41 H 4.904011 7.143186 6.283073 9.739465 6.904971 42 H 7.650932 10.059265 9.629037 13.897661 10.610881 43 H 6.517915 8.773540 8.655003 13.585558 9.854567 44 H 3.355863 5.095229 4.950964 9.787799 6.059331 45 H 2.579885 3.931248 3.509404 8.029929 4.423658 46 H 2.771802 4.805603 4.202189 8.590247 5.102633 47 H 2.697384 4.501024 4.416688 9.468506 5.611686 48 H 3.440366 5.716455 5.412405 10.249447 6.538357 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386113 0.000000 26 C 8.005668 9.042163 8.997696 7.904418 6.702324 27 C 8.678479 9.580638 9.337014 8.131225 7.056175 28 C 10.061675 10.963916 10.697469 9.471510 8.420899 29 C 10.818115 11.820048 11.680449 10.509927 9.377803 30 C 10.293775 11.396278 11.419283 10.342859 9.121074 31 C 8.937334 10.064295 10.147522 9.121760 7.867548 32 H 7.961101 8.395070 8.119373 7.370344 6.881708 33 H 9.047364 10.006065 10.068982 9.184691 8.137010 34 H 5.091048 5.977831 5.817874 4.708890 3.526339 35 H 6.793406 8.061474 8.385651 7.534655 6.162432 36 H 2.942687 4.262047 5.272452 5.281614 4.281385 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238488 9.025713 8.650160 7.391634 6.418434 42 H 11.896103 12.886883 12.719262 11.529084 10.418898 43 H 11.021541 12.176220 12.282559 11.252449 9.997916 44 H 6.996588 8.148976 8.469381 7.717611 6.493441 45 H 5.341886 6.429256 6.724750 6.024506 4.851871 46 H 6.461390 7.448546 7.318883 6.159238 4.927753 47 H 6.817034 7.974644 8.117509 7.145043 5.828647 48 H 7.844011 8.946133 8.937890 7.824497 6.542437 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380684 1.390394 0.000000 31 C 1.394888 2.378956 2.720462 2.394090 1.384320 32 H 5.558297 5.490867 6.267523 7.034631 7.088414 33 H 3.051042 3.546444 3.921194 3.901430 3.445895 34 H 3.196726 3.609199 4.993518 5.877001 5.634877 35 H 2.758591 4.040295 4.998824 5.055938 4.099685 36 H 7.296765 8.315931 9.604800 10.031291 9.209679 37 H 8.304461 9.118001 10.486848 11.128932 10.480258 38 H 10.013475 10.596769 11.980938 12.806954 12.337467 39 H 8.131407 8.173756 9.460947 10.592143 10.566711 40 H 5.897960 6.137016 7.479978 8.485746 8.320021 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908239 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753130 3.993521 4.929172 4.988505 4.059711 45 H 3.461372 4.469047 5.689998 6.121755 5.431185 46 H 3.332416 3.678419 4.770504 5.475878 5.248020 47 H 4.010073 4.742945 5.666550 5.989656 5.425131 48 H 2.668701 3.205920 3.956543 4.270622 3.875157 31 32 33 34 35 31 C 0.000000 32 H 6.397875 0.000000 33 H 2.983410 4.162813 0.000000 34 H 4.434693 5.028165 4.942340 0.000000 35 H 2.824037 7.125555 4.716754 3.490234 0.000000 36 H 7.846198 8.838219 8.537107 5.234512 5.212474 37 H 9.101621 8.418729 9.218537 5.621509 6.806362 38 H 10.990830 9.141615 10.837553 6.998539 8.928208 39 H 9.422119 7.418224 9.465344 4.995680 8.072104 40 H 7.124536 6.528508 7.565257 2.751944 5.623886 41 H 3.367036 5.153507 4.130192 3.169739 4.522760 42 H 3.386796 7.792756 4.663403 6.930436 6.063195 43 H 2.135622 7.880843 3.960676 6.556435 4.572396 44 H 2.822189 5.161157 2.695106 3.633986 2.562043 45 H 4.114056 4.606119 3.796229 2.540239 3.070583 46 H 4.258799 7.390724 6.181505 2.647033 3.061418 47 H 4.432382 8.586996 6.758030 3.887964 2.512295 48 H 3.076406 7.832967 5.641135 3.742160 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336655 0.000000 38 H 4.726905 2.457288 0.000000 39 H 6.291954 4.957422 4.303631 0.000000 40 H 4.747572 4.298185 4.956597 2.472027 0.000000 41 H 8.218921 8.789508 10.064155 7.331687 5.454587 42 H 11.095213 12.211999 13.878301 11.570516 9.507128 43 H 9.719866 11.124347 13.085656 11.528676 9.238357 44 H 5.985265 6.999936 8.945097 8.242385 6.076078 45 H 4.836714 5.447626 7.241194 6.599054 4.561747 46 H 5.816463 6.898898 8.475461 6.380465 4.040423 47 H 5.393002 7.007439 8.908431 7.556018 5.157824 48 H 6.714283 8.125774 9.936614 8.085466 5.700007 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985477 4.539466 0.000000 45 H 4.538400 7.176929 6.087837 1.771893 0.000000 46 H 3.518077 6.435701 6.082409 4.762029 4.411708 47 H 4.911864 6.909048 6.005492 4.906277 4.853288 48 H 3.564005 5.171805 4.573268 4.423878 4.756481 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318854 0.0729691 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4654243561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4229676539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000021 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000001881 0.000001073 2 9 0.000000401 0.000001881 0.000001143 3 9 -0.000001723 -0.000000603 -0.000000654 4 8 -0.000000748 -0.000000112 -0.000000516 5 7 0.000001870 -0.000000724 -0.000000219 6 7 0.000001085 -0.000000584 -0.000000116 7 7 0.000002469 -0.000001642 -0.000000577 8 7 -0.000000159 0.000000438 0.000000760 9 7 -0.000000061 -0.000003028 -0.000001963 10 6 0.000002364 -0.000001875 -0.000000837 11 6 0.000001673 -0.000000275 0.000000407 12 6 0.000000885 0.000000334 0.000000542 13 6 -0.000000054 0.000000384 0.000000082 14 6 -0.000000589 0.000001099 0.000000585 15 6 -0.000001530 0.000001381 0.000000498 16 6 -0.000000330 0.000001423 0.000000820 17 6 0.000000352 0.000001105 0.000000849 18 6 0.000000233 0.000000573 -0.000000293 19 6 -0.000000080 -0.000002519 -0.000001572 20 6 0.000000022 -0.000000394 -0.000000221 21 6 0.000000515 -0.000000383 -0.000000187 22 6 0.000000589 -0.000001173 -0.000000596 23 6 -0.000000050 -0.000001700 -0.000001204 24 6 -0.000000476 -0.000001652 -0.000000981 25 6 -0.000000884 -0.000000881 -0.000000701 26 6 -0.000000500 0.000000397 0.000000321 27 6 -0.000001131 -0.000000116 0.000000026 28 6 -0.000000846 -0.000000025 -0.000000413 29 6 -0.000000835 0.000000679 0.000000289 30 6 -0.000000471 0.000001351 0.000000999 31 6 0.000000068 0.000001255 0.000000844 32 1 0.000002346 -0.000002432 -0.000001077 33 1 0.000001731 -0.000000130 0.000000274 34 1 -0.000000412 -0.000000452 -0.000000312 35 1 -0.000000279 0.000001836 0.000001089 36 1 0.000000355 0.000001468 0.000000998 37 1 0.000000864 0.000000141 0.000000292 38 1 0.000000901 -0.000001148 -0.000000494 39 1 -0.000001011 -0.000002145 -0.000001610 40 1 -0.000000986 -0.000000874 -0.000000782 41 1 -0.000001056 -0.000000717 -0.000000652 42 1 -0.000001039 0.000000772 0.000000228 43 1 -0.000000034 0.000001909 0.000001118 44 1 0.000001477 0.000000990 0.000000900 45 1 0.000001385 0.000000143 0.000000424 46 1 -0.000002138 0.000000767 0.000000045 47 1 -0.000002114 0.000001870 0.000000801 48 1 -0.000001967 0.000001505 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 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 0.000000980 RMS 0.000000196 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= 9.41D-11 DEPred=-3.19D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00143 0.00286 0.00329 0.00592 0.00818 Eigenvalues --- 0.00926 0.01206 0.01420 0.01598 0.01714 Eigenvalues --- 0.01817 0.01847 0.01987 0.02105 0.02118 Eigenvalues --- 0.02157 0.02166 0.02190 0.02200 0.02207 Eigenvalues --- 0.02216 0.02224 0.02231 0.02242 0.02247 Eigenvalues --- 0.02253 0.02269 0.02280 0.02296 0.02416 Eigenvalues --- 0.02455 0.02498 0.02883 0.03208 0.04291 Eigenvalues --- 0.04655 0.05180 0.05256 0.05552 0.05618 Eigenvalues --- 0.05680 0.05932 0.06535 0.06660 0.07081 Eigenvalues --- 0.07970 0.08425 0.08648 0.09483 0.12742 Eigenvalues --- 0.14283 0.15612 0.15759 0.15940 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16020 0.16051 0.16206 0.17323 0.18204 Eigenvalues --- 0.19156 0.19655 0.20486 0.21585 0.22045 Eigenvalues --- 0.22683 0.22953 0.23335 0.23644 0.23735 Eigenvalues --- 0.24162 0.24667 0.24711 0.24978 0.24987 Eigenvalues --- 0.25030 0.25157 0.25732 0.25908 0.26349 Eigenvalues --- 0.27267 0.28098 0.29315 0.30109 0.30537 Eigenvalues --- 0.31417 0.32929 0.34395 0.34545 0.34594 Eigenvalues --- 0.34668 0.34786 0.34848 0.35056 0.35345 Eigenvalues --- 0.35453 0.35506 0.35559 0.35576 0.35604 Eigenvalues --- 0.35628 0.35853 0.35919 0.36077 0.36449 Eigenvalues --- 0.38895 0.40209 0.40887 0.42077 0.42570 Eigenvalues --- 0.43047 0.43924 0.44753 0.45848 0.46711 Eigenvalues --- 0.46782 0.46989 0.47105 0.47480 0.47689 Eigenvalues --- 0.47864 0.48240 0.50037 0.50654 0.52253 Eigenvalues --- 0.52978 0.53416 0.54059 0.55993 0.59664 Eigenvalues --- 0.63908 0.67106 1.28224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.89984940D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37413 0.87104 -0.13840 -0.15682 0.05005 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86047 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 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-3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.293785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.928089 6.677749 2 9 0 -2.006105 10.812595 2.835538 3 9 0 2.413137 9.468142 0.000801 4 8 0 1.073018 8.393339 4.472316 5 7 0 1.116976 11.170546 5.083934 6 7 0 2.152777 10.907465 5.912684 7 7 0 2.697682 12.553224 4.460904 8 7 0 -0.511527 7.358145 6.486409 9 7 0 3.789892 4.281068 11.977993 10 6 0 3.071461 11.761159 5.500613 11 6 0 1.461962 12.147045 4.227153 12 6 0 -0.104809 10.396329 5.145667 13 6 0 -0.064337 9.169083 4.193963 14 6 0 -1.365229 8.319778 4.372557 15 6 0 -1.374103 7.104623 3.433867 16 6 0 -1.499561 7.859574 5.800730 17 6 0 -2.209302 7.235758 8.040860 18 6 0 -0.891051 7.006977 7.765506 19 6 0 2.997782 4.743456 11.268006 20 6 0 0.109541 6.428574 8.681424 21 6 0 -0.108425 6.398034 10.064288 22 6 0 0.832809 5.843028 10.916309 23 6 0 2.017373 5.315460 10.389369 24 6 0 2.251035 5.348143 9.010238 25 6 0 1.300322 5.901981 8.167196 26 6 0 0.063048 9.652185 2.751839 27 6 0 1.188614 9.324846 1.997841 28 6 0 1.314181 9.798794 0.702213 29 6 0 0.354165 10.599450 0.106083 30 6 0 -0.774418 10.932143 0.846902 31 6 0 -0.898397 10.457629 2.141431 32 1 0 4.043118 11.818761 5.970508 33 1 0 0.791171 12.526709 3.469975 34 1 0 0.903482 7.945415 5.320821 35 1 0 -2.219664 8.957554 4.136228 36 1 0 -2.757843 7.022213 8.946086 37 1 0 -1.011511 6.825195 10.486031 38 1 0 0.658254 5.824871 11.985864 39 1 0 3.169598 4.939470 8.604968 40 1 0 1.475014 5.923548 7.098020 41 1 0 1.961659 8.704583 2.430981 42 1 0 0.486821 10.952749 -0.909210 43 1 0 -1.557523 11.555497 0.432302 44 1 0 -0.946460 11.045037 4.901392 45 1 0 -0.209660 10.061751 6.178058 46 1 0 -0.495214 6.482296 3.615030 47 1 0 -2.270958 6.503640 3.600218 48 1 0 -1.365256 7.427059 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648879 4.244153 4.790153 0.000000 5 N 5.472189 3.864848 5.515112 2.844096 0.000000 6 N 5.994997 5.174371 6.090139 3.092146 1.352375 7 N 7.660874 5.272307 5.430582 4.465904 2.190570 8 N 2.553166 5.243648 7.420839 2.763870 4.376455 9 N 9.348775 12.642741 13.124569 8.979274 10.106306 10 C 7.270113 5.812407 5.994935 4.048874 2.083856 11 C 6.606874 3.967976 5.093458 3.781757 1.344113 12 C 4.096407 3.020745 5.802691 2.419224 1.447750 13 C 4.035559 2.883905 4.879541 1.404576 2.488655 14 C 2.848973 2.997880 5.891268 2.441395 3.846333 15 C 3.717710 3.808737 5.631638 2.954245 5.045782 16 C 1.733181 4.215363 7.178849 2.944105 4.280491 17 C 1.717968 6.319052 9.539026 4.984789 5.940546 18 C 2.539572 6.326979 8.790087 4.077336 5.343997 19 C 8.191496 11.531689 12.231695 7.950331 9.115243 20 C 3.986025 7.607232 9.481494 4.743962 6.036816 21 C 4.704243 8.680113 10.819316 6.053693 7.005883 22 C 6.078561 9.902266 11.609789 6.934467 7.904415 23 C 6.760531 10.171884 11.194808 6.736220 7.952382 24 C 6.292493 9.279568 9.908109 5.590499 7.113531 25 C 4.975471 7.967004 8.980305 4.462138 6.107200 26 C 5.265367 2.373805 3.622844 2.358977 2.975711 27 C 6.429426 3.622342 2.346947 2.646525 3.596625 28 C 7.599837 4.074698 1.344996 4.030775 4.595659 29 C 7.843838 3.614723 2.351661 4.944458 5.068238 30 C 6.924217 2.342225 3.608281 4.796058 4.646144 31 C 5.600330 1.354548 4.065421 3.685213 3.637074 32 H 8.071125 6.887199 6.619641 4.774891 3.125460 33 H 6.764341 3.341474 4.901099 4.262495 2.133118 34 H 4.125936 4.781532 5.735884 0.974340 3.240858 35 H 2.849039 2.275649 6.230996 3.357536 4.114444 36 H 2.453816 7.229862 10.617896 6.047321 6.865792 37 H 4.432300 8.684389 11.342550 6.555083 7.252253 38 H 6.777207 10.756611 12.648904 7.951256 8.742042 39 H 7.114941 9.724598 9.752578 5.779591 7.445619 40 H 4.914983 7.361366 7.988412 3.627091 5.631671 41 H 6.571577 4.511156 2.587011 2.248022 3.719223 42 H 8.878005 4.500829 2.596704 5.987906 6.030117 43 H 7.363695 2.555126 4.506594 5.765474 5.379481 44 H 4.130221 2.333372 6.147299 3.360639 2.075294 45 H 3.542404 3.868258 6.737206 2.708951 2.046093 46 H 4.208206 4.652083 5.516922 2.616559 5.170737 47 H 3.467197 4.384287 6.609449 3.938743 5.954790 48 H 4.613290 3.474301 4.914468 3.348679 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474969 6.433548 0.000000 9 N 9.131115 11.230677 7.624179 0.000000 10 C 1.320067 1.359437 5.761609 9.920905 0.000000 11 C 2.203360 1.321600 5.650881 11.285759 2.088324 12 C 2.438497 3.602090 3.345679 9.962218 3.475261 13 C 3.300238 4.376348 2.955466 9.966890 4.273105 14 C 4.630818 5.868315 2.474250 10.036389 5.727114 15 C 5.748479 6.879061 3.182188 10.375037 6.761494 16 C 4.758335 6.437572 1.302995 8.884964 6.017199 17 C 6.085910 8.072795 2.305154 7.760254 7.403957 18 C 5.283148 7.386491 1.379655 6.861986 6.590410 19 C 8.209051 10.364321 6.481938 1.159880 9.083854 20 C 5.648115 7.875442 2.463315 5.387405 6.879462 21 C 6.533285 8.783991 3.726329 4.831220 7.726702 22 C 7.240656 9.496142 4.871020 3.508737 8.328602 23 C 7.164466 9.380551 5.079468 2.595287 8.158314 24 C 6.364791 8.532826 4.247537 3.509174 7.356449 25 C 5.555571 7.741333 2.868494 4.831924 6.676644 26 C 3.991696 4.275305 4.420381 11.307527 4.588473 27 C 4.331315 4.332019 5.187064 11.480843 4.663705 28 C 5.392718 4.860938 6.538112 12.795220 5.473897 29 C 6.086583 5.317309 7.208608 13.880504 6.150952 30 C 5.850745 5.267295 6.681812 13.746669 6.093855 31 C 4.871792 4.764794 5.351196 12.525490 5.361256 32 H 2.099332 2.151403 6.395940 9.642137 1.080850 33 H 3.231524 2.148821 6.124537 12.221673 3.147901 34 H 3.268758 5.019015 1.925028 8.128760 4.392307 35 H 5.106485 6.100373 3.316503 10.930579 6.141478 36 H 6.957794 8.970601 3.347954 7.718754 8.264967 37 H 6.898779 9.103328 4.065833 5.634891 8.117192 38 H 8.059149 10.298302 5.827807 3.491496 9.117104 39 H 6.625654 8.681314 4.887634 3.492213 7.495472 40 H 5.167573 7.238915 2.525566 5.645400 6.259238 41 H 4.124497 4.412976 4.937210 10.679670 4.471796 42 H 7.022513 6.023915 8.283299 14.882929 6.958427 43 H 6.649876 5.944062 7.440704 14.656573 6.867137 44 H 3.262960 3.968429 4.036659 10.874860 4.124996 45 H 2.523244 4.196271 2.737826 9.113284 3.756684 46 H 5.645635 6.911313 3.002032 9.651253 6.644019 47 H 6.656621 7.875635 3.486527 10.576428 7.732687 48 H 6.074285 6.860934 4.184695 11.331222 6.938509 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346483 1.553548 0.000000 14 C 4.760475 2.549200 1.563820 0.000000 15 C 5.839399 3.921312 2.560317 1.535518 0.000000 16 C 5.443268 2.968092 2.521187 1.506490 2.487515 17 C 7.221030 4.774960 4.810118 3.917143 4.683923 18 C 6.669101 4.355392 4.256064 3.668841 4.359584 19 C 10.331770 8.891798 8.888466 8.909162 9.276972 20 C 7.373634 5.318891 5.260982 4.931322 5.495006 21 C 8.342025 6.338707 6.491638 6.137464 6.787023 22 C 9.213102 7.410262 7.553638 7.333918 7.902469 23 C 9.216937 7.603637 7.587291 7.527945 7.942432 24 C 8.350185 6.780051 6.569401 6.589086 6.879154 25 C 7.385857 5.594926 5.321920 5.229741 5.568061 26 C 3.218359 2.512437 1.526216 2.538111 3.003437 27 C 3.606848 3.567888 2.533199 3.629263 3.682265 28 C 4.238081 4.702645 3.806464 4.778928 4.684802 29 C 4.539326 5.064516 4.351075 5.133811 5.125902 30 C 4.231250 4.383475 3.849080 4.427612 4.658532 31 C 3.574305 3.107889 2.562985 3.125101 3.624822 32 H 3.132000 4.461947 5.200779 6.636757 7.616031 33 H 1.080474 2.854688 3.539732 4.812794 5.838555 34 H 4.377408 2.655995 1.924538 2.487248 3.074885 35 H 4.871908 2.749846 2.166451 1.092095 2.154446 36 H 8.144874 5.732925 5.869131 4.953808 5.683844 37 H 8.579843 6.488035 6.780934 6.303449 7.067006 38 H 10.040589 8.262493 8.509972 8.263262 8.882843 39 H 8.604093 7.243329 6.914111 7.064307 7.216189 40 H 6.853755 5.129648 4.619161 4.608367 4.789407 41 H 3.914904 3.808125 2.725532 3.871172 3.833139 42 H 5.362785 6.109105 5.433931 6.185441 6.093720 43 H 4.885500 5.066543 4.698368 5.102201 5.371528 44 H 2.733041 1.090353 2.190388 2.807503 4.226507 45 H 3.308897 1.090307 2.180507 2.762182 4.198943 46 H 6.024501 4.220772 2.782021 2.169587 1.092042 47 H 6.795274 4.715256 3.510882 2.171453 1.092338 48 H 5.800469 4.242324 2.824928 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734817 6.613605 5.702110 0.000000 20 C 3.596577 2.537499 1.474666 4.227525 0.000000 21 C 4.716914 3.034754 2.503540 3.719555 1.400270 22 C 5.972901 4.411615 3.775450 2.453540 2.420886 23 C 6.316403 5.202675 4.266711 1.435407 2.792118 24 C 5.538519 4.939371 3.764809 2.453731 2.421042 25 C 4.155920 3.756645 2.486863 3.720023 1.399889 26 C 3.866645 6.243111 5.748416 10.258333 6.749356 27 C 4.882138 7.240732 6.554654 10.497532 7.363631 28 C 6.137801 8.534625 7.908692 11.833298 8.745133 29 C 6.585759 8.991466 8.551209 12.879049 9.538999 30 C 5.874260 8.214328 7.955352 12.693650 9.079827 31 C 4.527887 6.848516 6.598278 11.451041 7.747304 32 H 6.813610 8.023904 7.121890 8.900345 7.202514 33 H 5.697546 7.608547 7.193671 11.236434 8.050532 34 H 2.451999 4.194241 3.174508 7.071608 3.771578 35 H 2.120065 4.267416 4.329160 9.789925 5.699100 36 H 3.489657 1.079784 2.208826 6.611449 2.940126 37 H 4.822881 2.753567 2.729251 4.584709 2.161175 38 H 6.859451 5.077061 4.648564 2.675476 3.403656 39 H 6.179952 5.875689 4.633374 2.675764 3.404001 40 H 3.778790 4.023062 2.686563 4.593498 2.150985 41 H 4.904008 7.143186 6.283071 9.739461 6.904969 42 H 7.650931 10.059267 9.629037 13.897655 10.610879 43 H 6.517916 8.773546 8.655004 13.585550 9.854565 44 H 3.355876 5.095256 4.950975 9.787785 6.059333 45 H 2.579886 3.931264 3.509406 8.029914 4.423653 46 H 2.771803 4.805598 4.202194 8.590264 5.102643 47 H 2.697381 4.501011 4.416686 9.468519 5.611690 48 H 3.440365 5.716449 5.412406 10.249460 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386114 0.000000 26 C 8.005674 9.042166 8.997691 7.904405 6.702311 27 C 8.678485 9.580643 9.337010 8.131212 7.056162 28 C 10.061681 10.963921 10.697465 9.471498 8.420886 29 C 10.818120 11.820052 11.680444 10.509915 9.377791 30 C 10.293779 11.396281 11.419278 10.342846 9.121063 31 C 8.937339 10.064297 10.147517 9.121747 7.867537 32 H 7.961069 8.395023 8.119292 7.370238 6.881617 33 H 9.047369 10.006059 10.068947 9.184635 8.136961 34 H 5.091053 5.977835 5.817869 4.708876 3.526323 35 H 6.793406 8.061474 8.385649 7.534651 6.162429 36 H 2.942684 4.262045 5.272453 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238494 9.025718 8.650156 7.391620 6.418420 42 H 11.896108 12.886886 12.719257 11.529072 10.418886 43 H 11.021545 12.176222 12.282554 11.252437 9.997905 44 H 6.996602 8.148983 8.469372 7.717590 6.493422 45 H 5.341896 6.429260 6.724738 6.024480 4.851845 46 H 6.461396 7.448556 7.318899 6.159258 4.927772 47 H 6.817031 7.974645 8.117520 7.145062 5.828664 48 H 7.844013 8.946139 8.937901 7.824511 6.542450 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558313 5.490891 6.267560 7.034670 7.088447 33 H 3.051028 3.546415 3.921169 3.901418 3.445898 34 H 3.196727 3.609200 4.993519 5.877001 5.634877 35 H 2.758590 4.040293 4.998821 5.055936 4.099684 36 H 7.296771 8.315933 9.604802 10.031294 9.209686 37 H 8.304474 9.118014 10.486861 11.128944 10.480270 38 H 10.013483 10.596779 11.980948 12.806962 12.337474 39 H 8.131387 8.173735 9.460927 10.592123 10.566692 40 H 5.897938 6.136992 7.479957 8.485725 8.320003 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753129 3.993520 4.929171 4.988502 4.059708 45 H 3.461372 4.469051 5.690002 6.121756 5.431184 46 H 3.332409 3.678405 4.770490 5.475865 5.248011 47 H 4.010070 4.742937 5.666542 5.989649 5.425129 48 H 2.668697 3.205913 3.956534 4.270613 3.875151 31 32 33 34 35 31 C 0.000000 32 H 6.397897 0.000000 33 H 2.983414 4.162814 0.000000 34 H 4.434693 5.028142 4.942317 0.000000 35 H 2.824037 7.125555 4.716766 3.490234 0.000000 36 H 7.846206 8.838213 8.537141 5.234515 5.212477 37 H 9.101633 8.418724 9.218567 5.621520 6.806364 38 H 10.990836 9.141583 10.837559 6.998546 8.928209 39 H 9.422100 7.418090 9.465266 4.995659 8.072099 40 H 7.124517 6.528398 7.565189 2.751914 5.623882 41 H 3.367036 5.153526 4.130157 3.169739 4.522757 42 H 3.386796 7.792801 4.663393 6.930436 6.063193 43 H 2.135622 7.880877 3.960691 6.556436 4.572396 44 H 2.822187 5.161158 2.695119 3.633987 2.562051 45 H 4.114054 4.606113 3.796234 2.540240 3.070576 46 H 4.258793 7.390710 6.181484 2.647035 3.061418 47 H 4.432382 8.586987 6.758029 3.887964 2.512297 48 H 3.076402 7.832970 5.641125 3.742165 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726901 2.457288 0.000000 39 H 6.291958 4.957422 4.303631 0.000000 40 H 4.747577 4.298185 4.956597 2.472027 0.000000 41 H 8.218921 8.789521 10.064165 7.331665 5.454561 42 H 11.095216 12.212011 13.878309 11.570497 9.507108 43 H 9.719874 11.124358 13.085662 11.528658 9.238339 44 H 5.985296 6.999964 8.945110 8.242351 6.076048 45 H 4.836735 5.447650 7.241204 6.599018 4.561708 46 H 5.816456 6.898899 8.475469 6.380490 4.040448 47 H 5.392985 7.007427 8.908428 7.556044 5.157851 48 H 6.714274 8.125773 9.936618 8.085484 5.700024 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476361 5.985474 4.539463 0.000000 45 H 4.538405 7.176931 6.087834 1.771893 0.000000 46 H 3.518061 6.435688 6.082402 4.762032 4.411707 47 H 4.911854 6.909041 6.005492 4.906285 4.853285 48 H 3.563998 5.171796 4.573263 4.423880 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659007884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234440804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000001 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2896 1497. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000381 0.000002141 0.000001055 2 9 0.000000422 0.000001769 0.000001038 3 9 -0.000001574 -0.000000583 -0.000000726 4 8 -0.000000693 -0.000000590 -0.000000233 5 7 0.000001957 -0.000000326 -0.000000480 6 7 0.000001702 -0.000001052 -0.000000232 7 7 0.000002282 -0.000001449 -0.000000414 8 7 -0.000000299 0.000000248 0.000000420 9 7 -0.000000299 -0.000002979 -0.000002168 10 6 0.000002065 -0.000001834 -0.000000671 11 6 0.000001739 -0.000000245 0.000000466 12 6 0.000000440 -0.000000165 0.000000589 13 6 -0.000000111 0.000000738 0.000000024 14 6 -0.000000728 0.000000849 0.000000945 15 6 -0.000001453 0.000001561 0.000000573 16 6 -0.000000601 0.000001481 0.000000413 17 6 0.000000133 0.000001392 0.000000713 18 6 0.000000033 0.000000382 0.000000209 19 6 0.000000354 -0.000002766 -0.000001177 20 6 0.000000159 -0.000000377 -0.000000056 21 6 0.000000573 -0.000000334 -0.000000151 22 6 0.000000661 -0.000001005 -0.000000693 23 6 -0.000000343 -0.000001548 -0.000001345 24 6 -0.000000568 -0.000001815 -0.000001029 25 6 -0.000000714 -0.000001041 -0.000000717 26 6 -0.000000512 0.000000335 0.000000478 27 6 -0.000000860 -0.000000130 -0.000000195 28 6 -0.000001086 -0.000000015 -0.000000010 29 6 -0.000000801 0.000000699 0.000000119 30 6 -0.000000359 0.000001295 0.000000866 31 6 -0.000000117 0.000001392 0.000001070 32 1 0.000002332 -0.000002358 -0.000001118 33 1 0.000001714 -0.000000119 0.000000301 34 1 -0.000000290 -0.000000134 -0.000000650 35 1 -0.000000327 0.000001887 0.000001112 36 1 0.000000518 0.000001603 0.000001014 37 1 0.000000952 0.000000282 0.000000324 38 1 0.000000963 -0.000001034 -0.000000445 39 1 -0.000001065 -0.000002330 -0.000001640 40 1 -0.000001036 -0.000001001 -0.000000808 41 1 -0.000001049 -0.000000646 -0.000000651 42 1 -0.000001088 0.000000791 0.000000285 43 1 -0.000000070 0.000001883 0.000001097 44 1 0.000001534 0.000001028 0.000000744 45 1 0.000001414 0.000000196 0.000000511 46 1 -0.000002176 0.000000718 0.000000008 47 1 -0.000002135 0.000001814 0.000000749 48 1 -0.000001971 0.000001391 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002979 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001047 RMS 0.000000202 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= -9.96D-11 DEPred=-6.29D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00123 0.00283 0.00324 0.00653 0.00858 Eigenvalues --- 0.00930 0.01227 0.01326 0.01629 0.01779 Eigenvalues --- 0.01837 0.01963 0.02066 0.02108 0.02117 Eigenvalues --- 0.02157 0.02170 0.02191 0.02205 0.02210 Eigenvalues --- 0.02217 0.02227 0.02236 0.02241 0.02249 Eigenvalues --- 0.02269 0.02273 0.02289 0.02363 0.02397 Eigenvalues --- 0.02493 0.02553 0.03018 0.03141 0.04291 Eigenvalues --- 0.04558 0.05200 0.05423 0.05557 0.05593 Eigenvalues --- 0.05635 0.05965 0.06514 0.06813 0.06980 Eigenvalues --- 0.07983 0.08379 0.08473 0.09574 0.12689 Eigenvalues --- 0.14196 0.15702 0.15786 0.15916 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16027 0.16059 0.16147 0.17381 0.17917 Eigenvalues --- 0.19193 0.19431 0.21238 0.21947 0.22074 Eigenvalues --- 0.22770 0.22944 0.23322 0.23704 0.24093 Eigenvalues --- 0.24452 0.24668 0.24734 0.24982 0.24990 Eigenvalues --- 0.25107 0.25222 0.25880 0.26309 0.26681 Eigenvalues --- 0.27311 0.28911 0.29786 0.30115 0.30519 Eigenvalues --- 0.31995 0.32904 0.34346 0.34539 0.34584 Eigenvalues --- 0.34676 0.34760 0.34840 0.35063 0.35402 Eigenvalues --- 0.35503 0.35526 0.35537 0.35562 0.35595 Eigenvalues --- 0.35689 0.35885 0.35932 0.36153 0.36468 Eigenvalues --- 0.38918 0.40209 0.41280 0.41952 0.42561 Eigenvalues --- 0.43001 0.43964 0.44185 0.45854 0.46417 Eigenvalues --- 0.46772 0.47000 0.47104 0.47354 0.47656 Eigenvalues --- 0.47820 0.48219 0.49135 0.50409 0.52040 Eigenvalues --- 0.53081 0.53196 0.54103 0.55730 0.59622 Eigenvalues --- 0.63592 0.67463 1.28308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.24541642D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44563 0.35461 0.18066 0.00110 0.01800 Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.365633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.928093 6.677751 2 9 0 -2.006108 10.812590 2.835531 3 9 0 2.413147 9.468147 0.000808 4 8 0 1.073016 8.393340 4.472314 5 7 0 1.116971 11.170548 5.083935 6 7 0 2.152767 10.907475 5.912691 7 7 0 2.697674 12.553231 4.460909 8 7 0 -0.511526 7.358143 6.486407 9 7 0 3.789892 4.281061 11.977990 10 6 0 3.071451 11.761171 5.500621 11 6 0 1.461955 12.147048 4.227155 12 6 0 -0.104813 10.396328 5.145665 13 6 0 -0.064339 9.169082 4.193961 14 6 0 -1.365229 8.319775 4.372555 15 6 0 -1.374103 7.104620 3.433867 16 6 0 -1.499560 7.859573 5.800730 17 6 0 -2.209299 7.235762 8.040861 18 6 0 -0.891049 7.006977 7.765505 19 6 0 2.997783 4.743449 11.268003 20 6 0 0.109543 6.428572 8.681422 21 6 0 -0.108412 6.398053 10.064289 22 6 0 0.832821 5.843046 10.916309 23 6 0 2.017375 5.315455 10.389366 24 6 0 2.251025 5.348116 9.010233 25 6 0 1.300312 5.901957 8.167192 26 6 0 0.063047 9.652184 2.751838 27 6 0 1.188616 9.324847 1.997844 28 6 0 1.314187 9.798797 0.702216 29 6 0 0.354171 10.599452 0.106085 30 6 0 -0.774414 10.932143 0.846900 31 6 0 -0.898397 10.457627 2.141429 32 1 0 4.043105 11.818777 5.970521 33 1 0 0.791167 12.526707 3.469971 34 1 0 0.903483 7.945418 5.320821 35 1 0 -2.219666 8.957551 4.136227 36 1 0 -2.757838 7.022220 8.946088 37 1 0 -1.011489 6.825233 10.486034 38 1 0 0.658276 5.824905 11.985866 39 1 0 3.169579 4.939425 8.604961 40 1 0 1.474996 5.923508 7.098014 41 1 0 1.961661 8.704585 2.430986 42 1 0 0.486831 10.952752 -0.909207 43 1 0 -1.557519 11.555495 0.432297 44 1 0 -0.946465 11.045035 4.901388 45 1 0 -0.209665 10.061751 6.178057 46 1 0 -0.495215 6.482292 3.615031 47 1 0 -2.270958 6.503636 3.600217 48 1 0 -1.365255 7.427054 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648876 4.244153 4.790149 0.000000 5 N 5.472181 3.864851 5.515107 2.844098 0.000000 6 N 5.994988 5.174375 6.090141 3.092155 1.352375 7 N 7.660866 5.272310 5.430579 4.465908 2.190570 8 N 2.553166 5.243651 7.420837 2.763870 4.376455 9 N 9.348775 12.642747 13.124564 8.979277 10.106312 10 C 7.270105 5.812411 5.994936 4.048881 2.083856 11 C 6.606868 3.967979 5.093455 3.781759 1.344113 12 C 4.096400 3.020748 5.802688 2.419224 1.447751 13 C 4.035555 2.883907 4.879540 1.404576 2.488657 14 C 2.848971 2.997882 5.891269 2.441394 3.846334 15 C 3.717712 3.808737 5.631644 2.954245 5.045784 16 C 1.733180 4.215365 7.178849 2.944103 4.280489 17 C 1.717968 6.319054 9.539024 4.984787 5.940540 18 C 2.539572 6.326981 8.790084 4.077335 5.343995 19 C 8.191496 11.531695 12.231690 7.950334 9.115248 20 C 3.986025 7.607236 9.481491 4.743963 6.036817 21 C 4.704244 8.680111 10.819305 6.053686 7.005868 22 C 6.078562 9.902265 11.609778 6.934461 7.904404 23 C 6.760531 10.171889 11.194804 6.736222 7.952386 24 C 6.292492 9.279579 9.908111 5.590509 7.113551 25 C 4.975470 7.967016 8.980308 4.462149 6.107220 26 C 5.265365 2.373805 3.622844 2.358975 2.975711 27 C 6.429424 3.622342 2.346947 2.646521 3.596623 28 C 7.599836 4.074699 1.344996 4.030771 4.595655 29 C 7.843839 3.614723 2.351661 4.944455 5.068235 30 C 6.924218 2.342225 3.608281 4.796056 4.646142 31 C 5.600329 1.354548 4.065421 3.685211 3.637074 32 H 8.071116 6.887203 6.619645 4.774900 3.125460 33 H 6.764335 3.341475 4.901091 4.262493 2.133118 34 H 4.125934 4.781534 5.735880 0.974340 3.240857 35 H 2.849037 2.275651 6.230999 3.357536 4.114444 36 H 2.453816 7.229862 10.617894 6.047319 6.865784 37 H 4.432301 8.684381 11.342534 6.555070 7.252225 38 H 6.777208 10.756606 12.648889 7.951247 8.742022 39 H 7.114940 9.724614 9.752587 5.779608 7.445651 40 H 4.914981 7.361384 7.988424 3.627114 5.631707 41 H 6.571574 4.511156 2.587011 2.248018 3.719222 42 H 8.878006 4.500828 2.596704 5.987903 6.030113 43 H 7.363697 2.555127 4.506594 5.765473 5.379480 44 H 4.130215 2.333375 6.147295 3.360639 2.075293 45 H 3.542395 3.868261 6.737203 2.708953 2.046093 46 H 4.208207 4.652085 5.516929 2.616561 5.170741 47 H 3.467201 4.384287 6.609456 3.938743 5.954791 48 H 4.613291 3.474302 4.914476 3.348678 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474971 6.433548 0.000000 9 N 9.131122 11.230683 7.624179 0.000000 10 C 1.320067 1.359437 5.761610 9.920913 0.000000 11 C 2.203360 1.321600 5.650882 11.285765 2.088323 12 C 2.438497 3.602090 3.345680 9.962223 3.475262 13 C 3.300243 4.376351 2.955467 9.966892 4.273110 14 C 4.630821 5.868317 2.474250 10.036390 5.727117 15 C 5.748485 6.879066 3.182187 10.375035 6.761500 16 C 4.758333 6.437571 1.302996 8.884965 6.017198 17 C 6.085902 8.072788 2.305154 7.760254 7.403949 18 C 5.283145 7.386489 1.379655 6.861986 6.590407 19 C 8.209058 10.364327 6.481939 1.159880 9.083861 20 C 5.648115 7.875443 2.463315 5.387405 6.879462 21 C 6.533267 8.783974 3.726326 4.831220 7.726682 22 C 7.240641 9.496128 4.871018 3.508737 8.328585 23 C 7.164471 9.380555 5.079469 2.595287 8.158318 24 C 6.364817 8.532849 4.247539 3.509174 7.356476 25 C 5.555598 7.741356 2.868497 4.831924 6.676670 26 C 3.991701 4.275308 4.420381 11.307529 4.588478 27 C 4.331319 4.332021 5.187062 11.480842 4.663709 28 C 5.392720 4.860937 6.538110 12.795218 5.473899 29 C 6.086584 5.317307 7.208608 13.880503 6.150953 30 C 5.850747 5.267294 6.681813 13.746670 6.093857 31 C 4.871795 4.764795 5.351197 12.525493 5.361259 32 H 2.099332 2.151403 6.395941 9.642146 1.080850 33 H 3.231524 2.148821 6.124536 12.221678 3.147901 34 H 3.268762 5.019015 1.925029 8.128762 4.392309 35 H 5.106486 6.100374 3.316503 10.930580 6.141479 36 H 6.957783 8.970592 3.347954 7.718753 8.264957 37 H 6.898745 9.103295 4.065829 5.634892 8.117155 38 H 8.059124 10.298276 5.827804 3.491496 9.117076 39 H 6.625695 8.681353 4.887637 3.492213 7.495516 40 H 5.167620 7.238957 2.525571 5.645400 6.259284 41 H 4.124502 4.412978 4.937206 10.679667 4.471802 42 H 7.022513 6.023912 8.283299 14.882928 6.958427 43 H 6.649877 5.944061 7.440706 14.656576 6.867137 44 H 3.262958 3.968428 4.036662 10.874867 4.124994 45 H 2.523243 4.196271 2.737827 9.113290 3.756683 46 H 5.645644 6.911320 3.002030 9.651251 6.644029 47 H 6.656626 7.875639 3.486528 10.576428 7.732693 48 H 6.074292 6.860939 4.184694 11.331220 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346485 1.553548 0.000000 14 C 4.760476 2.549200 1.563820 0.000000 15 C 5.839402 3.921313 2.560318 1.535518 0.000000 16 C 5.443267 2.968090 2.521185 1.506490 2.487515 17 C 7.221024 4.774955 4.810115 3.917142 4.683923 18 C 6.669099 4.355391 4.256063 3.668841 4.359583 19 C 10.331776 8.891803 8.888469 8.909163 9.276971 20 C 7.373634 5.318892 5.260982 4.931322 5.495005 21 C 8.342010 6.338696 6.491632 6.137461 6.787024 22 C 9.213090 7.410254 7.553633 7.333916 7.902469 23 C 9.216941 7.603641 7.587293 7.527945 7.942430 24 C 8.350206 6.780066 6.569411 6.589089 6.879150 25 C 7.385878 5.594942 5.321930 5.229744 5.568057 26 C 3.218362 2.512436 1.526216 2.538112 3.003439 27 C 3.606849 3.567886 2.533198 3.629263 3.682269 28 C 4.238079 4.702642 3.806463 4.778930 4.684807 29 C 4.539324 5.064514 4.351074 5.133813 5.125907 30 C 4.231249 4.383474 3.849079 4.427615 4.658536 31 C 3.574306 3.107889 2.562985 3.125103 3.624825 32 H 3.132000 4.461948 5.200784 6.636761 7.616038 33 H 1.080474 2.854688 3.539731 4.812793 5.838555 34 H 4.377407 2.655994 1.924538 2.487249 3.074887 35 H 4.871908 2.749845 2.166451 1.092095 2.154447 36 H 8.144866 5.732919 5.869128 4.953807 5.683845 37 H 8.579814 6.488013 6.780921 6.303444 7.067007 38 H 10.040567 8.262479 8.509963 8.263259 8.882844 39 H 8.604127 7.243353 6.914126 7.064312 7.216185 40 H 6.853792 5.129677 4.619180 4.608373 4.789400 41 H 3.914905 3.808122 2.725531 3.871172 3.833143 42 H 5.362782 6.109103 5.433931 6.185444 6.093726 43 H 4.885499 5.066543 4.698369 5.102205 5.371532 44 H 2.733040 1.090353 2.190388 2.807503 4.226508 45 H 3.308896 1.090307 2.180508 2.762182 4.198943 46 H 6.024506 4.220774 2.782023 2.169588 1.092042 47 H 6.795277 4.715256 3.510883 2.171453 1.092338 48 H 5.800473 4.242325 2.824929 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613605 5.702110 0.000000 20 C 3.596577 2.537499 1.474666 4.227525 0.000000 21 C 4.716913 3.034756 2.503540 3.719555 1.400270 22 C 5.972900 4.411616 3.775450 2.453540 2.420886 23 C 6.316404 5.202675 4.266711 1.435407 2.792118 24 C 5.538521 4.939370 3.764810 2.453731 2.421042 25 C 4.155922 3.756643 2.486863 3.720023 1.399888 26 C 3.866644 6.243109 5.748415 10.258334 6.749356 27 C 4.882137 7.240729 6.554651 10.497530 7.363629 28 C 6.137801 8.534624 7.908690 11.833296 8.745131 29 C 6.585760 8.991466 8.551209 12.879048 9.538999 30 C 5.874262 8.214328 7.955352 12.693651 9.079828 31 C 4.527888 6.848516 6.598278 11.451044 7.747306 32 H 6.813609 8.023895 7.121887 8.900353 7.202514 33 H 5.697543 7.608542 7.193669 11.236438 8.050533 34 H 2.451999 4.194239 3.174508 7.071610 3.771579 35 H 2.120065 4.267414 4.329159 9.789926 5.699101 36 H 3.489657 1.079784 2.208825 6.611449 2.940126 37 H 4.822877 2.753571 2.729251 4.584709 2.161174 38 H 6.859449 5.077063 4.648564 2.675475 3.403656 39 H 6.179954 5.875687 4.633374 2.675764 3.404001 40 H 3.778793 4.023058 2.686562 4.593499 2.150984 41 H 4.904006 7.143182 6.283067 9.739457 6.904965 42 H 7.650932 10.059267 9.629036 13.897654 10.610878 43 H 6.517919 8.773548 8.655006 13.585553 9.854567 44 H 3.355876 5.095253 4.950975 9.787792 6.059336 45 H 2.579883 3.931258 3.509405 8.029920 4.423655 46 H 2.771803 4.805598 4.202192 8.590261 5.102640 47 H 2.697383 4.501013 4.416687 9.468518 5.611690 48 H 3.440366 5.716450 5.412405 10.249458 6.538361 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005666 9.042160 8.997691 7.904413 6.702319 27 C 8.678475 9.580634 9.337008 8.131218 7.056168 28 C 10.061672 10.963912 10.697463 9.471503 8.420892 29 C 10.818112 11.820044 11.680443 10.509921 9.377798 30 C 10.293774 11.396276 11.419279 10.342854 9.121071 31 C 8.937333 10.064293 10.147519 9.121756 7.867546 32 H 7.961048 8.395005 8.119297 7.370268 6.881645 33 H 9.047356 10.006048 10.068951 9.184653 8.136979 34 H 5.091047 5.977830 5.817870 4.708886 3.526335 35 H 6.793404 8.061472 8.385650 7.534655 6.162433 36 H 2.942688 4.262048 5.272452 5.281613 4.281384 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408709 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238483 9.025708 8.650152 7.391625 6.418425 42 H 11.896101 12.886879 12.719255 11.529077 10.418892 43 H 11.021541 12.176218 12.282556 11.252446 9.997914 44 H 6.996594 8.148977 8.469377 7.717606 6.493438 45 H 5.341885 6.429252 6.724743 6.024497 4.851864 46 H 6.461396 7.448555 7.318896 6.159253 4.927766 47 H 6.817035 7.974649 8.117519 7.145056 5.828658 48 H 7.844013 8.946138 8.937899 7.824508 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558319 5.490898 6.267563 7.034671 7.088449 33 H 3.051025 3.546410 3.921162 3.901411 3.445893 34 H 3.196726 3.609197 4.993516 5.876999 5.634876 35 H 2.758591 4.040294 4.998824 5.055940 4.099688 36 H 7.296769 8.315930 9.604801 10.031294 9.209686 37 H 8.304460 9.117998 10.486846 11.128930 10.480258 38 H 10.013473 10.596766 11.980935 12.806951 12.337465 39 H 8.131401 8.173747 9.460938 10.592135 10.566705 40 H 5.897955 6.137007 7.479970 8.485739 8.320018 41 H 2.146071 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753128 3.993518 4.929168 4.988500 4.059707 45 H 3.461372 4.469049 5.690000 6.121755 5.431184 46 H 3.332412 3.678411 4.770496 5.475871 5.248016 47 H 4.010072 4.742941 5.666548 5.989655 5.425133 48 H 2.668699 3.205917 3.956541 4.270620 3.875156 31 32 33 34 35 31 C 0.000000 32 H 6.397900 0.000000 33 H 2.983411 4.162814 0.000000 34 H 4.434693 5.028146 4.942314 0.000000 35 H 2.824040 7.125556 4.716766 3.490234 0.000000 36 H 7.846205 8.838201 8.537134 5.234514 5.212475 37 H 9.101621 8.418685 9.218541 5.621508 6.806358 38 H 10.990828 9.141551 10.837540 6.998538 8.928205 39 H 9.422114 7.418140 9.465295 4.995674 8.072105 40 H 7.124533 6.528448 7.565220 2.751938 5.623889 41 H 3.367036 5.153534 4.130152 3.169735 4.522757 42 H 3.386796 7.792801 4.663385 6.930434 6.063197 43 H 2.135623 7.880877 3.960687 6.556436 4.572401 44 H 2.822186 5.161156 2.695118 3.633987 2.562051 45 H 4.114054 4.606112 3.796234 2.540241 3.070575 46 H 4.258797 7.390721 6.181486 2.647038 3.061418 47 H 4.432384 8.586994 6.758028 3.887967 2.512297 48 H 3.076405 7.832979 5.641125 3.742166 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336658 0.000000 38 H 4.726907 2.457288 0.000000 39 H 6.291953 4.957422 4.303631 0.000000 40 H 4.747571 4.298185 4.956597 2.472028 0.000000 41 H 8.218916 8.789504 10.064150 7.331676 5.454575 42 H 11.095216 12.211998 13.878297 11.570508 9.507122 43 H 9.719876 11.124349 13.085655 11.528671 9.238355 44 H 5.985292 6.999945 8.945099 8.242375 6.076075 45 H 4.836727 5.447626 7.241190 6.599044 4.561739 46 H 5.816455 6.898900 8.475469 6.380482 4.040438 47 H 5.392988 7.007436 8.908434 7.556035 5.157839 48 H 6.714275 8.125773 9.936618 8.085480 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476359 5.985471 4.539463 0.000000 45 H 4.538403 7.176929 6.087835 1.771893 0.000000 46 H 3.518067 6.435695 6.082407 4.762034 4.411708 47 H 4.911858 6.909048 6.005496 4.906285 4.853284 48 H 3.564002 5.171803 4.573268 4.423880 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4657268360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4232701400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3050 2948. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3040 2472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000002028 0.000001181 2 9 0.000000516 0.000001769 0.000001189 3 9 -0.000001494 -0.000000653 -0.000000810 4 8 -0.000000404 -0.000000496 -0.000000006 5 7 0.000001656 0.000000020 0.000000037 6 7 0.000001809 -0.000001312 -0.000000465 7 7 0.000002208 -0.000001173 -0.000000288 8 7 -0.000000489 0.000000371 0.000000370 9 7 -0.000000128 -0.000003048 -0.000002006 10 6 0.000002055 -0.000001899 -0.000000617 11 6 0.000001769 -0.000001020 -0.000000113 12 6 0.000000719 0.000000124 0.000000499 13 6 -0.000000179 0.000000814 0.000000032 14 6 -0.000000619 0.000001163 0.000000762 15 6 -0.000001632 0.000001570 0.000000545 16 6 -0.000000187 0.000001171 0.000000721 17 6 0.000000173 0.000001230 0.000000858 18 6 0.000000125 0.000000543 0.000000027 19 6 -0.000000044 -0.000002508 -0.000001576 20 6 -0.000000043 -0.000000313 -0.000000155 21 6 0.000000462 -0.000000400 -0.000000083 22 6 0.000000548 -0.000001186 -0.000000608 23 6 -0.000000093 -0.000001693 -0.000001156 24 6 -0.000000529 -0.000001602 -0.000001063 25 6 -0.000000545 -0.000000973 -0.000000783 26 6 -0.000000435 0.000000494 0.000000354 27 6 -0.000000815 -0.000000127 -0.000000303 28 6 -0.000001260 0.000000023 0.000000011 29 6 -0.000000809 0.000000712 0.000000102 30 6 -0.000000291 0.000001326 0.000000830 31 6 -0.000000202 0.000001304 0.000000912 32 1 0.000002353 -0.000002398 -0.000001089 33 1 0.000001776 -0.000000024 0.000000317 34 1 -0.000000382 -0.000000331 -0.000000509 35 1 -0.000000343 0.000001818 0.000001072 36 1 0.000000478 0.000001518 0.000001065 37 1 0.000000891 0.000000109 0.000000328 38 1 0.000000856 -0.000001152 -0.000000480 39 1 -0.000000979 -0.000002157 -0.000001649 40 1 -0.000000959 -0.000000863 -0.000000780 41 1 -0.000001111 -0.000000625 -0.000000679 42 1 -0.000001071 0.000000768 0.000000284 43 1 -0.000000089 0.000001900 0.000001149 44 1 0.000001430 0.000000898 0.000000840 45 1 0.000001353 0.000000237 0.000000428 46 1 -0.000002075 0.000000729 0.000000044 47 1 -0.000002071 0.000001881 0.000000767 48 1 -0.000001952 0.000001435 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000616 RMS 0.000000135 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= -9.41D-11 DEPred=-3.37D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00134 0.00299 0.00372 0.00565 0.00861 Eigenvalues --- 0.00920 0.01225 0.01424 0.01593 0.01793 Eigenvalues --- 0.01855 0.01958 0.02084 0.02106 0.02116 Eigenvalues --- 0.02156 0.02171 0.02191 0.02208 0.02212 Eigenvalues --- 0.02218 0.02234 0.02241 0.02242 0.02249 Eigenvalues --- 0.02270 0.02276 0.02289 0.02344 0.02464 Eigenvalues --- 0.02495 0.02885 0.03154 0.03622 0.04318 Eigenvalues --- 0.04621 0.05217 0.05372 0.05555 0.05631 Eigenvalues --- 0.05695 0.05964 0.06492 0.06923 0.07319 Eigenvalues --- 0.08121 0.08422 0.09169 0.09823 0.12642 Eigenvalues --- 0.14496 0.15602 0.15880 0.15918 0.15975 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16011 0.16031 0.16340 0.17052 0.17635 Eigenvalues --- 0.19077 0.19445 0.21346 0.22005 0.22150 Eigenvalues --- 0.22772 0.22955 0.23364 0.23701 0.24001 Eigenvalues --- 0.24445 0.24557 0.24785 0.24988 0.25020 Eigenvalues --- 0.25074 0.25345 0.25864 0.26215 0.26602 Eigenvalues --- 0.27251 0.29026 0.29985 0.30070 0.30821 Eigenvalues --- 0.32860 0.34416 0.34429 0.34563 0.34586 Eigenvalues --- 0.34701 0.34873 0.35005 0.35119 0.35404 Eigenvalues --- 0.35502 0.35531 0.35563 0.35589 0.35609 Eigenvalues --- 0.35805 0.35894 0.35998 0.36463 0.37437 Eigenvalues --- 0.39118 0.40308 0.41292 0.42131 0.42481 Eigenvalues --- 0.42840 0.43560 0.44117 0.45860 0.46161 Eigenvalues --- 0.46770 0.46996 0.47112 0.47601 0.47703 Eigenvalues --- 0.48151 0.48421 0.49403 0.50513 0.52029 Eigenvalues --- 0.52980 0.53297 0.54090 0.55790 0.59577 Eigenvalues --- 0.63340 0.67163 1.28474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.04126819D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52420 0.43712 0.02314 0.02469 -0.00915 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.780174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.928115 6.677760 2 9 0 -2.006110 10.812588 2.835527 3 9 0 2.413147 9.468140 0.000810 4 8 0 1.073018 8.393346 4.472317 5 7 0 1.116969 11.170555 5.083931 6 7 0 2.152762 10.907490 5.912693 7 7 0 2.697674 12.553234 4.460899 8 7 0 -0.511525 7.358143 6.486409 9 7 0 3.789887 4.281040 11.977985 10 6 0 3.071447 11.761183 5.500620 11 6 0 1.461956 12.147048 4.227144 12 6 0 -0.104814 10.396334 5.145664 13 6 0 -0.064339 9.169085 4.193962 14 6 0 -1.365228 8.319777 4.372558 15 6 0 -1.374099 7.104618 3.433874 16 6 0 -1.499558 7.859580 5.800734 17 6 0 -2.209294 7.235780 8.040868 18 6 0 -0.891047 7.006983 7.765509 19 6 0 2.997779 4.743433 11.267999 20 6 0 0.109543 6.428572 8.681424 21 6 0 -0.108418 6.398034 10.064289 22 6 0 0.832813 5.843022 10.916307 23 6 0 2.017373 5.315444 10.389364 24 6 0 2.251030 5.348125 9.010233 25 6 0 1.300318 5.901970 8.167194 26 6 0 0.063047 9.652183 2.751838 27 6 0 1.188616 9.324845 1.997845 28 6 0 1.314187 9.798791 0.702216 29 6 0 0.354171 10.599443 0.106082 30 6 0 -0.774415 10.932136 0.846896 31 6 0 -0.898398 10.457624 2.141426 32 1 0 4.043100 11.818795 5.970523 33 1 0 0.791169 12.526699 3.469955 34 1 0 0.903483 7.945420 5.320821 35 1 0 -2.219665 8.957551 4.136227 36 1 0 -2.757833 7.022244 8.946097 37 1 0 -1.011500 6.825203 10.486035 38 1 0 0.658262 5.824866 11.985863 39 1 0 3.169589 4.939444 8.604960 40 1 0 1.475007 5.923534 7.098017 41 1 0 1.961661 8.704585 2.430989 42 1 0 0.486830 10.952741 -0.909211 43 1 0 -1.557520 11.555486 0.432291 44 1 0 -0.946467 11.045040 4.901387 45 1 0 -0.209663 10.061758 6.178056 46 1 0 -0.495211 6.482292 3.615041 47 1 0 -2.270954 6.503635 3.600226 48 1 0 -1.365251 7.427050 2.390310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904760 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648873 4.244153 4.790147 0.000000 5 N 5.472170 3.864852 5.515108 2.844098 0.000000 6 N 5.994976 5.174377 6.090147 3.092160 1.352375 7 N 7.660856 5.272311 5.430576 4.465904 2.190570 8 N 2.553166 5.243654 7.420835 2.763872 4.376462 9 N 9.348776 12.642754 13.124563 8.979281 10.106329 10 C 7.270093 5.812412 5.994941 4.048883 2.083856 11 C 6.606858 3.967979 5.093448 3.781754 1.344113 12 C 4.096389 3.020749 5.802689 2.419224 1.447751 13 C 4.035550 2.883907 4.879539 1.404576 2.488657 14 C 2.848971 2.997883 5.891268 2.441394 3.846334 15 C 3.717718 3.808740 5.631643 2.954244 5.045785 16 C 1.733180 4.215365 7.178847 2.944103 4.280488 17 C 1.717968 6.319052 9.539022 4.984786 5.940535 18 C 2.539573 6.326984 8.790082 4.077336 5.343999 19 C 8.191497 11.531702 12.231689 7.950338 9.115264 20 C 3.986025 7.607240 9.481489 4.743965 6.036826 21 C 4.704243 8.680122 10.819309 6.053694 7.005890 22 C 6.078561 9.902277 11.609781 6.934469 7.904427 23 C 6.760532 10.171896 11.194802 6.736226 7.952401 24 C 6.292494 9.279579 9.908104 5.590507 7.113553 25 C 4.975472 7.967014 8.980300 4.462145 6.107219 26 C 5.265361 2.373805 3.622844 2.358974 2.975712 27 C 6.429421 3.622342 2.346947 2.646519 3.596623 28 C 7.599834 4.074699 1.344995 4.030769 4.595656 29 C 7.843836 3.614723 2.351661 4.944453 5.068235 30 C 6.924215 2.342225 3.608281 4.796054 4.646143 31 C 5.600325 1.354548 4.065421 3.685211 3.637074 32 H 8.071104 6.887204 6.619652 4.774904 3.125460 33 H 6.764325 3.341473 4.901077 4.262485 2.133118 34 H 4.125931 4.781534 5.735877 0.974340 3.240862 35 H 2.849036 2.275651 6.230997 3.357535 4.114444 36 H 2.453815 7.229859 10.617891 6.047317 6.865778 37 H 4.432300 8.684397 11.342542 6.555081 7.252254 38 H 6.777207 10.756622 12.648896 7.951257 8.742052 39 H 7.114942 9.724610 9.752574 5.779601 7.445645 40 H 4.914984 7.361375 7.988409 3.627101 5.631692 41 H 6.571571 4.511156 2.587011 2.248016 3.719222 42 H 8.878003 4.500828 2.596704 5.987902 6.030114 43 H 7.363694 2.555127 4.506593 5.765472 5.379481 44 H 4.130202 2.333379 6.147298 3.360639 2.075293 45 H 3.542385 3.868265 6.737202 2.708951 2.046092 46 H 4.208213 4.652088 5.516928 2.616560 5.170741 47 H 3.467211 4.384289 6.609454 3.938743 5.954791 48 H 4.613297 3.474304 4.914474 3.348677 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474979 6.433554 0.000000 9 N 9.131144 11.230703 7.624180 0.000000 10 C 1.320067 1.359437 5.761617 9.920935 0.000000 11 C 2.203360 1.321600 5.650886 11.285783 2.088324 12 C 2.438497 3.602091 3.345686 9.962235 3.475261 13 C 3.300246 4.376349 2.955469 9.966898 4.273111 14 C 4.630824 5.868316 2.474250 10.036390 5.727118 15 C 5.748489 6.879064 3.182181 10.375026 6.761502 16 C 4.758333 6.437569 1.302996 8.884966 6.017197 17 C 6.085895 8.072783 2.305154 7.760255 7.403943 18 C 5.283148 7.386492 1.379655 6.861987 6.590410 19 C 8.209078 10.364346 6.481939 1.159880 9.083882 20 C 5.648126 7.875451 2.463315 5.387405 6.879472 21 C 6.533290 8.783997 3.726329 4.831220 7.726706 22 C 7.240667 9.496154 4.871020 3.508737 8.328612 23 C 7.164489 9.380571 5.079469 2.595287 8.158336 24 C 6.364822 8.532850 4.247537 3.509174 7.356479 25 C 5.555598 7.741352 2.868494 4.831924 6.676668 26 C 3.991705 4.275306 4.420382 11.307533 4.588481 27 C 4.331325 4.332018 5.187061 11.480844 4.663713 28 C 5.392726 4.860935 6.538110 12.795219 5.473904 29 C 6.086588 5.317305 7.208608 13.880506 6.150957 30 C 5.850750 5.267293 6.681814 13.746675 6.093859 31 C 4.871798 4.764794 5.351199 12.525498 5.361261 32 H 2.099332 2.151403 6.395949 9.642171 1.080850 33 H 3.231524 2.148821 6.124539 12.221693 3.147901 34 H 3.268772 5.019017 1.925030 8.128766 4.392316 35 H 5.106487 6.100374 3.316504 10.930583 6.141481 36 H 6.957774 8.970585 3.347954 7.718755 8.264948 37 H 6.898774 9.103327 4.065834 5.634891 8.117187 38 H 8.059156 10.298312 5.827807 3.491495 9.117111 39 H 6.625693 8.681344 4.887634 3.492214 7.495511 40 H 5.167607 7.238937 2.525565 5.645400 6.259268 41 H 4.124509 4.412975 4.937205 10.679667 4.471806 42 H 7.022518 6.023910 8.283299 14.882930 6.958431 43 H 6.649880 5.944061 7.440708 14.656581 6.867140 44 H 3.262956 3.968430 4.036666 10.874878 4.124994 45 H 2.523239 4.196271 2.737834 9.113302 3.756681 46 H 5.645648 6.911318 3.002022 9.651239 6.644030 47 H 6.656629 7.875637 3.486521 10.576415 7.732694 48 H 6.074296 6.860937 4.184689 11.331211 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346482 1.553549 0.000000 14 C 4.760475 2.549201 1.563820 0.000000 15 C 5.839399 3.921313 2.560318 1.535518 0.000000 16 C 5.443265 2.968088 2.521185 1.506490 2.487515 17 C 7.221020 4.774950 4.810113 3.917141 4.683924 18 C 6.669102 4.355393 4.256064 3.668841 4.359579 19 C 10.331791 8.891814 8.888474 8.909162 9.276962 20 C 7.373642 5.318899 5.260985 4.931321 5.494999 21 C 8.342032 6.338713 6.491641 6.137464 6.787017 22 C 9.213114 7.410271 7.553641 7.333918 7.902461 23 C 9.216955 7.603651 7.587297 7.527945 7.942422 24 C 8.350206 6.780067 6.569409 6.589087 6.879142 25 C 7.385874 5.594940 5.321927 5.229741 5.568050 26 C 3.218358 2.512437 1.526216 2.538111 3.003439 27 C 3.606843 3.567886 2.533197 3.629262 3.682268 28 C 4.238073 4.702643 3.806463 4.778929 4.684806 29 C 4.539320 5.064515 4.351074 5.133813 5.125907 30 C 4.231246 4.383475 3.849079 4.427615 4.658537 31 C 3.574303 3.107890 2.562985 3.125104 3.624826 32 H 3.132000 4.461947 5.200787 6.636763 7.616041 33 H 1.080474 2.854688 3.539725 4.812789 5.838548 34 H 4.377408 2.655997 1.924538 2.487246 3.074881 35 H 4.871908 2.749846 2.166451 1.092095 2.154447 36 H 8.144861 5.732912 5.869125 4.953807 5.683846 37 H 8.579845 6.488036 6.780934 6.303449 7.067002 38 H 10.040600 8.262502 8.509975 8.263262 8.882836 39 H 8.604118 7.243348 6.914120 7.064307 7.216177 40 H 6.853773 5.129664 4.619169 4.608366 4.789395 41 H 3.914899 3.808122 2.725530 3.871170 3.833140 42 H 5.362778 6.109104 5.433930 6.185443 6.093726 43 H 4.885498 5.066545 4.698369 5.102205 5.371533 44 H 2.733043 1.090353 2.190389 2.807504 4.226510 45 H 3.308898 1.090307 2.180507 2.762182 4.198943 46 H 6.024502 4.220775 2.782024 2.169588 1.092042 47 H 6.795274 4.715257 3.510883 2.171453 1.092338 48 H 5.800469 4.242326 2.824929 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792119 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155921 3.756646 2.486863 3.720024 1.399888 26 C 3.866643 6.243106 5.748415 10.258338 6.749357 27 C 4.882135 7.240726 6.554650 10.497532 7.363628 28 C 6.137800 8.534622 7.908689 11.833297 8.745130 29 C 6.585759 8.991464 8.551208 12.879050 9.538999 30 C 5.874261 8.214327 7.955353 12.693656 9.079829 31 C 4.527887 6.848514 6.598279 11.451049 7.747308 32 H 6.813609 8.023888 7.121890 8.900376 7.202524 33 H 5.697540 7.608539 7.193671 11.236452 8.050539 34 H 2.451998 4.194238 3.174508 7.071614 3.771581 35 H 2.120065 4.267414 4.329161 9.789928 5.699102 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822881 2.753566 2.729251 4.584709 2.161174 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179953 5.875690 4.633374 2.675764 3.404001 40 H 3.778790 4.023063 2.686563 4.593499 2.150984 41 H 4.904004 7.143179 6.283065 9.739457 6.904963 42 H 7.650931 10.059265 9.629036 13.897656 10.610878 43 H 6.517918 8.773547 8.655008 13.585558 9.854570 44 H 3.355873 5.095246 4.950976 9.787802 6.059341 45 H 2.579882 3.931252 3.509407 8.029930 4.423662 46 H 2.771803 4.805598 4.202187 8.590250 5.102632 47 H 2.697383 4.501016 4.416683 9.468506 5.611682 48 H 3.440365 5.716450 5.412402 10.249449 6.538356 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005674 9.042168 8.997695 7.904410 6.702315 27 C 8.678481 9.580639 9.337009 8.131212 7.056162 28 C 10.061678 10.963918 10.697463 9.471497 8.420885 29 C 10.818119 11.820051 11.680445 10.509916 9.377792 30 C 10.293783 11.396285 11.419282 10.342851 9.121067 31 C 8.937343 10.064303 10.147523 9.121754 7.867542 32 H 7.961072 8.395033 8.119317 7.370273 6.881645 33 H 9.047377 10.006070 10.068963 9.184651 8.136973 34 H 5.091054 5.977837 5.817874 4.708884 3.526331 35 H 6.793409 8.061476 8.385652 7.534654 6.162431 36 H 2.942684 4.262046 5.272455 5.281619 4.281390 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238487 9.025712 8.650152 7.391618 6.418417 42 H 11.896108 12.886886 12.719257 11.529072 10.418886 43 H 11.021551 12.176228 12.282561 11.252443 9.997911 44 H 6.996609 8.148993 8.469386 7.717606 6.493436 45 H 5.341902 6.429270 6.724752 6.024497 4.851860 46 H 6.461386 7.448544 7.318884 6.159243 4.927758 47 H 6.817024 7.974636 8.117508 7.145048 5.828652 48 H 7.844008 8.946131 8.937891 7.824500 6.542440 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558323 5.490904 6.267570 7.034677 7.088453 33 H 3.051015 3.546398 3.921149 3.901400 3.445885 34 H 3.196724 3.609194 4.993513 5.876996 5.634875 35 H 2.758590 4.040292 4.998823 5.055938 4.099687 36 H 7.296766 8.315927 9.604798 10.031291 9.209683 37 H 8.304473 9.118009 10.486856 11.128943 10.480272 38 H 10.013484 10.596775 11.980944 12.806962 12.337478 39 H 8.131393 8.173736 9.460927 10.592125 10.566697 40 H 5.897943 6.136993 7.479956 8.485726 8.320006 41 H 2.146072 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753131 3.993520 4.929172 4.988504 4.059711 45 H 3.461372 4.469048 5.690000 6.121755 5.431186 46 H 3.332413 3.678410 4.770496 5.475872 5.248017 47 H 4.010072 4.742940 5.666547 5.989655 5.425134 48 H 2.668699 3.205916 3.956540 4.270619 3.875157 31 32 33 34 35 31 C 0.000000 32 H 6.397903 0.000000 33 H 2.983404 4.162814 0.000000 34 H 4.434693 5.028154 4.942311 0.000000 35 H 2.824039 7.125558 4.716764 3.490233 0.000000 36 H 7.846202 8.838192 8.537130 5.234512 5.212474 37 H 9.101636 8.418716 9.218571 5.621519 6.806367 38 H 10.990841 9.141588 10.837571 6.998548 8.928212 39 H 9.422107 7.418136 9.465284 4.995668 8.072101 40 H 7.124522 6.528433 7.565200 2.751924 5.623883 41 H 3.367036 5.153542 4.130140 3.169732 4.522755 42 H 3.386796 7.792807 4.663375 6.930431 6.063196 43 H 2.135623 7.880881 3.960682 6.556435 4.572400 44 H 2.822190 5.161155 2.695124 3.633990 2.562052 45 H 4.114055 4.606109 3.796237 2.540242 3.070578 46 H 4.258799 7.390725 6.181478 2.647031 3.061419 47 H 4.432385 8.586996 6.758023 3.887961 2.512296 48 H 3.076407 7.832982 5.641117 3.742160 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726901 2.457288 0.000000 39 H 6.291960 4.957421 4.303631 0.000000 40 H 4.747579 4.298184 4.956597 2.472027 0.000000 41 H 8.218913 8.789512 10.064157 7.331664 5.454560 42 H 11.095213 12.212010 13.878308 11.570497 9.507109 43 H 9.719873 11.124364 13.085669 11.528664 9.238344 44 H 5.985283 6.999967 8.945120 8.242370 6.076062 45 H 4.836721 5.447651 7.241213 6.599038 4.561725 46 H 5.816457 6.898891 8.475457 6.380473 4.040432 47 H 5.392991 7.007424 8.908420 7.556028 5.157837 48 H 6.714276 8.125769 9.936611 8.085471 5.700012 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985475 4.539468 0.000000 45 H 4.538401 7.176930 6.087838 1.771894 0.000000 46 H 3.518065 6.435695 6.082408 4.762036 4.411707 47 H 4.911855 6.909047 6.005498 4.906286 4.853284 48 H 3.564000 5.171802 4.573269 4.423883 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4656823812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4232256696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000028 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3518 3339. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3652 3560. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000001896 0.000001188 2 9 0.000000577 0.000001761 0.000001231 3 9 -0.000001392 -0.000000679 -0.000000879 4 8 -0.000000237 -0.000000754 0.000000249 5 7 0.000001595 0.000000003 -0.000000030 6 7 0.000002072 -0.000001427 -0.000000393 7 7 0.000002150 -0.000001162 -0.000000264 8 7 -0.000000576 0.000000554 0.000000213 9 7 -0.000000161 -0.000002981 -0.000002056 10 6 0.000001985 -0.000001870 -0.000000628 11 6 0.000001732 -0.000001015 -0.000000100 12 6 0.000000711 0.000000030 0.000000436 13 6 -0.000000331 0.000000942 0.000000054 14 6 -0.000000582 0.000001333 0.000000797 15 6 -0.000001770 0.000001615 0.000000587 16 6 -0.000000031 0.000001017 0.000000729 17 6 0.000000018 0.000001220 0.000000852 18 6 0.000000074 0.000000545 0.000000142 19 6 0.000000147 -0.000002680 -0.000001386 20 6 -0.000000102 -0.000000270 -0.000000068 21 6 0.000000434 -0.000000329 -0.000000088 22 6 0.000000460 -0.000000974 -0.000000519 23 6 -0.000000187 -0.000001636 -0.000001181 24 6 -0.000000633 -0.000001706 -0.000001340 25 6 -0.000000405 -0.000001085 -0.000000832 26 6 -0.000000410 0.000000594 0.000000286 27 6 -0.000000679 -0.000000142 -0.000000477 28 6 -0.000001452 0.000000036 0.000000195 29 6 -0.000000808 0.000000775 0.000000042 30 6 -0.000000186 0.000001329 0.000000744 31 6 -0.000000325 0.000001257 0.000000895 32 1 0.000002350 -0.000002410 -0.000001096 33 1 0.000001808 0.000000019 0.000000320 34 1 -0.000000335 -0.000000251 -0.000000524 35 1 -0.000000349 0.000001789 0.000001085 36 1 0.000000533 0.000001501 0.000001090 37 1 0.000001006 0.000000194 0.000000352 38 1 0.000000919 -0.000001031 -0.000000442 39 1 -0.000000991 -0.000002286 -0.000001664 40 1 -0.000001011 -0.000000994 -0.000000780 41 1 -0.000001157 -0.000000588 -0.000000699 42 1 -0.000001068 0.000000776 0.000000313 43 1 -0.000000113 0.000001913 0.000001184 44 1 0.000001386 0.000000842 0.000000787 45 1 0.000001300 0.000000303 0.000000398 46 1 -0.000002022 0.000000714 0.000000049 47 1 -0.000002044 0.000001895 0.000000750 48 1 -0.000001940 0.000001418 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000520 RMS 0.000000095 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= 9.91D-11 DEPred=-1.78D-11 R=-5.57D+00 Trust test=-5.57D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00282 0.00296 0.00432 0.00544 0.00859 Eigenvalues --- 0.00990 0.01200 0.01420 0.01620 0.01806 Eigenvalues --- 0.01913 0.02037 0.02101 0.02122 0.02152 Eigenvalues --- 0.02161 0.02172 0.02202 0.02209 0.02211 Eigenvalues --- 0.02218 0.02239 0.02243 0.02249 0.02259 Eigenvalues --- 0.02274 0.02296 0.02308 0.02466 0.02490 Eigenvalues --- 0.02770 0.02835 0.03395 0.03778 0.04358 Eigenvalues --- 0.04808 0.05155 0.05396 0.05549 0.05648 Eigenvalues --- 0.05770 0.06013 0.06479 0.06870 0.07091 Eigenvalues --- 0.08297 0.08425 0.09463 0.10097 0.12662 Eigenvalues --- 0.15106 0.15423 0.15854 0.15933 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16020 0.16042 0.16342 0.17003 0.18153 Eigenvalues --- 0.19407 0.19499 0.21478 0.21999 0.22288 Eigenvalues --- 0.22930 0.22955 0.23427 0.23726 0.24104 Eigenvalues --- 0.24674 0.24751 0.24816 0.24994 0.25067 Eigenvalues --- 0.25149 0.25505 0.25873 0.26477 0.27087 Eigenvalues --- 0.27471 0.28935 0.29648 0.30267 0.30881 Eigenvalues --- 0.32857 0.34273 0.34535 0.34581 0.34640 Eigenvalues --- 0.34701 0.34834 0.34984 0.35231 0.35402 Eigenvalues --- 0.35501 0.35527 0.35569 0.35601 0.35609 Eigenvalues --- 0.35810 0.35895 0.36022 0.36490 0.37596 Eigenvalues --- 0.39309 0.40298 0.41231 0.42171 0.42582 Eigenvalues --- 0.42961 0.43574 0.44743 0.45867 0.46295 Eigenvalues --- 0.46780 0.47025 0.47119 0.47642 0.47828 Eigenvalues --- 0.48196 0.48624 0.49565 0.50805 0.52078 Eigenvalues --- 0.53114 0.53445 0.54297 0.55910 0.59651 Eigenvalues --- 0.63404 0.66639 1.28466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35825 0.32571 0.21743 0.00783 0.09079 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.810354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.928099 6.677752 2 9 0 -2.006107 10.812592 2.835533 3 9 0 2.413143 9.468144 0.000806 4 8 0 1.073016 8.393339 4.472314 5 7 0 1.116973 11.170547 5.083933 6 7 0 2.152769 10.907476 5.912691 7 7 0 2.697677 12.553228 4.460905 8 7 0 -0.511527 7.358142 6.486407 9 7 0 3.789893 4.281064 11.977991 10 6 0 3.071453 11.761171 5.500619 11 6 0 1.461958 12.147044 4.227150 12 6 0 -0.104812 10.396328 5.145666 13 6 0 -0.064339 9.169082 4.193961 14 6 0 -1.365229 8.319776 4.372556 15 6 0 -1.374103 7.104620 3.433869 16 6 0 -1.499560 7.859575 5.800730 17 6 0 -2.209299 7.235765 8.040861 18 6 0 -0.891049 7.006977 7.765505 19 6 0 2.997783 4.743451 11.268004 20 6 0 0.109542 6.428571 8.681423 21 6 0 -0.108418 6.398042 10.064288 22 6 0 0.832815 5.843035 10.916308 23 6 0 2.017374 5.315455 10.389367 24 6 0 2.251030 5.348128 9.010235 25 6 0 1.300317 5.901967 8.167194 26 6 0 0.063047 9.652183 2.751838 27 6 0 1.188615 9.324846 1.997843 28 6 0 1.314185 9.798796 0.702215 29 6 0 0.354170 10.599452 0.106085 30 6 0 -0.774414 10.932144 0.846901 31 6 0 -0.898397 10.457629 2.141430 32 1 0 4.043107 11.818779 5.970520 33 1 0 0.791170 12.526700 3.469965 34 1 0 0.903483 7.945414 5.320818 35 1 0 -2.219666 8.957552 4.136227 36 1 0 -2.757838 7.022225 8.946089 37 1 0 -1.011499 6.825213 10.486032 38 1 0 0.658265 5.824886 11.985865 39 1 0 3.169588 4.939446 8.604964 40 1 0 1.475005 5.923526 7.098017 41 1 0 1.961659 8.704582 2.430983 42 1 0 0.486828 10.952753 -0.909207 43 1 0 -1.557518 11.555498 0.432300 44 1 0 -0.946463 11.045035 4.901390 45 1 0 -0.209661 10.061750 6.178058 46 1 0 -0.495217 6.482290 3.615034 47 1 0 -2.270960 6.503638 3.600218 48 1 0 -1.365254 7.427053 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904762 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648876 4.244153 4.790149 0.000000 5 N 5.472179 3.864849 5.515108 2.844098 0.000000 6 N 5.994987 5.174374 6.090143 3.092156 1.352375 7 N 7.660864 5.272308 5.430579 4.465907 2.190570 8 N 2.553166 5.243651 7.420837 2.763871 4.376457 9 N 9.348776 12.642745 13.124565 8.979277 10.106311 10 C 7.270103 5.812409 5.994938 4.048882 2.083856 11 C 6.606865 3.967976 5.093451 3.781756 1.344112 12 C 4.096397 3.020747 5.802689 2.419224 1.447751 13 C 4.035554 2.883906 4.879540 1.404576 2.488657 14 C 2.848971 2.997882 5.891269 2.441394 3.846334 15 C 3.717712 3.808739 5.631643 2.954245 5.045784 16 C 1.733180 4.215364 7.178848 2.944103 4.280488 17 C 1.717968 6.319051 9.539024 4.984787 5.940540 18 C 2.539573 6.326980 8.790085 4.077335 5.343996 19 C 8.191497 11.531693 12.231692 7.950334 9.115248 20 C 3.986025 7.607235 9.481492 4.743964 6.036819 21 C 4.704244 8.680113 10.819310 6.053691 7.005877 22 C 6.078562 9.902267 11.609782 6.934465 7.904412 23 C 6.760532 10.171888 11.194805 6.736223 7.952386 24 C 6.292494 9.279576 9.908109 5.590506 7.113543 25 C 4.975472 7.967012 8.980306 4.462145 6.107213 26 C 5.265363 2.373805 3.622844 2.358975 2.975711 27 C 6.429423 3.622342 2.346947 2.646521 3.596624 28 C 7.599835 4.074698 1.344996 4.030771 4.595655 29 C 7.843837 3.614723 2.351661 4.944455 5.068234 30 C 6.924216 2.342225 3.608281 4.796056 4.646140 31 C 5.600327 1.354548 4.065421 3.685211 3.637072 32 H 8.071115 6.887201 6.619649 4.774903 3.125460 33 H 6.764332 3.341471 4.901084 4.262489 2.133118 34 H 4.125934 4.781533 5.735879 0.974340 3.240860 35 H 2.849036 2.275650 6.230997 3.357536 4.114444 36 H 2.453816 7.229860 10.617893 6.047319 6.865783 37 H 4.432300 8.684387 11.342541 6.555077 7.252241 38 H 6.777207 10.756610 12.648896 7.951252 8.742034 39 H 7.114942 9.724608 9.752582 5.779601 7.445637 40 H 4.914984 7.361377 7.988418 3.627104 5.631692 41 H 6.571574 4.511156 2.587011 2.248019 3.719223 42 H 8.878004 4.500828 2.596705 5.987903 6.030112 43 H 7.363695 2.555127 4.506593 5.765473 5.379478 44 H 4.130210 2.333375 6.147297 3.360639 2.075293 45 H 3.542394 3.868262 6.737203 2.708951 2.046093 46 H 4.208207 4.652088 5.516931 2.616562 5.170742 47 H 3.467203 4.384287 6.609454 3.938744 5.954791 48 H 4.613293 3.474305 4.914472 3.348677 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474974 6.433550 0.000000 9 N 9.131122 11.230682 7.624180 0.000000 10 C 1.320067 1.359437 5.761613 9.920912 0.000000 11 C 2.203360 1.321600 5.650882 11.285764 2.088324 12 C 2.438497 3.602091 3.345680 9.962221 3.475262 13 C 3.300244 4.376350 2.955467 9.966892 4.273110 14 C 4.630823 5.868316 2.474250 10.036390 5.727118 15 C 5.748487 6.879065 3.182185 10.375035 6.761501 16 C 4.758334 6.437571 1.302996 8.884965 6.017199 17 C 6.085902 8.072788 2.305154 7.760255 7.403949 18 C 5.283147 7.386490 1.379655 6.861987 6.590409 19 C 8.209058 10.364327 6.481939 1.159880 9.083862 20 C 5.648118 7.875445 2.463315 5.387405 6.879465 21 C 6.533278 8.783985 3.726328 4.831220 7.726694 22 C 7.240651 9.496137 4.871019 3.508737 8.328596 23 C 7.164472 9.380556 5.079469 2.595287 8.158320 24 C 6.364809 8.532841 4.247538 3.509174 7.356468 25 C 5.555590 7.741348 2.868496 4.831924 6.676662 26 C 3.991702 4.275307 4.420381 11.307529 4.588478 27 C 4.331321 4.332020 5.187062 11.480842 4.663711 28 C 5.392722 4.860936 6.538110 12.795219 5.473901 29 C 6.086584 5.317305 7.208608 13.880504 6.150953 30 C 5.850746 5.267291 6.681813 13.746670 6.093855 31 C 4.871794 4.764793 5.351197 12.525492 5.361258 32 H 2.099332 2.151403 6.395945 9.642146 1.080850 33 H 3.231524 2.148821 6.124535 12.221676 3.147901 34 H 3.268767 5.019017 1.925029 8.128763 4.392314 35 H 5.106487 6.100374 3.316504 10.930581 6.141480 36 H 6.957783 8.970591 3.347953 7.718755 8.264956 37 H 6.898762 9.103313 4.065832 5.634891 8.117175 38 H 8.059138 10.298291 5.827806 3.491495 9.117091 39 H 6.625681 8.681337 4.887636 3.492214 7.495500 40 H 5.167603 7.238939 2.525568 5.645400 6.259267 41 H 4.124506 4.412979 4.937207 10.679669 4.471805 42 H 7.022514 6.023909 8.283300 14.882928 6.958427 43 H 6.649876 5.944057 7.440706 14.656575 6.867135 44 H 3.262957 3.968429 4.036661 10.874864 4.124994 45 H 2.523241 4.196271 2.737827 9.113286 3.756682 46 H 5.645646 6.911321 3.002027 9.651250 6.644031 47 H 6.656628 7.875638 3.486527 10.576430 7.732694 48 H 6.074292 6.860938 4.184693 11.331219 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346482 1.553548 0.000000 14 C 4.760474 2.549200 1.563820 0.000000 15 C 5.839399 3.921313 2.560318 1.535518 0.000000 16 C 5.443265 2.968089 2.521185 1.506490 2.487515 17 C 7.221023 4.774953 4.810115 3.917141 4.683923 18 C 6.669100 4.355391 4.256063 3.668841 4.359582 19 C 10.331775 8.891802 8.888469 8.909163 9.276971 20 C 7.373635 5.318892 5.260983 4.931322 5.495004 21 C 8.342019 6.338702 6.491636 6.137463 6.787022 22 C 9.213098 7.410258 7.553636 7.333917 7.902467 23 C 9.216941 7.603640 7.587293 7.527946 7.942430 24 C 8.350197 6.780060 6.569408 6.589089 6.879151 25 C 7.385869 5.594935 5.321927 5.229743 5.568058 26 C 3.218358 2.512437 1.526215 2.538111 3.003439 27 C 3.606845 3.567887 2.533198 3.629263 3.682268 28 C 4.238074 4.702643 3.806463 4.778929 4.684806 29 C 4.539319 5.064514 4.351074 5.133813 5.125907 30 C 4.231244 4.383474 3.849079 4.427615 4.658537 31 C 3.574301 3.107888 2.562985 3.125103 3.624826 32 H 3.132000 4.461948 5.200786 6.636763 7.616040 33 H 1.080474 2.854688 3.539727 4.812790 5.838550 34 H 4.377408 2.655996 1.924538 2.487248 3.074884 35 H 4.871907 2.749845 2.166451 1.092095 2.154447 36 H 8.144865 5.732917 5.869127 4.953807 5.683844 37 H 8.579830 6.488024 6.780928 6.303446 7.067005 38 H 10.040580 8.262487 8.509968 8.263261 8.882842 39 H 8.604111 7.243342 6.914120 7.064310 7.216186 40 H 6.853774 5.129664 4.619172 4.608370 4.789403 41 H 3.914902 3.808124 2.725531 3.871171 3.833141 42 H 5.362777 6.109103 5.433930 6.185443 6.093727 43 H 4.885495 5.066543 4.698368 5.102205 5.371534 44 H 2.733041 1.090353 2.190388 2.807503 4.226508 45 H 3.308897 1.090307 2.180507 2.762182 4.198943 46 H 6.024505 4.220775 2.782025 2.169588 1.092042 47 H 6.795274 4.715256 3.510883 2.171453 1.092338 48 H 5.800469 4.242325 2.824928 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034755 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538521 4.939372 3.764810 2.453731 2.421042 25 C 4.155922 3.756645 2.486863 3.720024 1.399888 26 C 3.866643 6.243108 5.748415 10.258334 6.749356 27 C 4.882136 7.240728 6.554651 10.497531 7.363629 28 C 6.137801 8.534623 7.908690 11.833297 8.745132 29 C 6.585760 8.991465 8.551209 12.879048 9.538999 30 C 5.874261 8.214327 7.955352 12.693651 9.079828 31 C 4.527887 6.848515 6.598278 11.451044 7.747306 32 H 6.813611 8.023896 7.121890 8.900355 7.202518 33 H 5.697541 7.608541 7.193669 11.236437 8.050533 34 H 2.451999 4.194239 3.174509 7.071611 3.771580 35 H 2.120065 4.267414 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822879 2.753568 2.729251 4.584709 2.161174 38 H 6.859450 5.077062 4.648564 2.675475 3.403656 39 H 6.179954 5.875689 4.633374 2.675764 3.404001 40 H 3.778793 4.023061 2.686563 4.593499 2.150984 41 H 4.904006 7.143182 6.283067 9.739459 6.904966 42 H 7.650931 10.059266 9.629036 13.897655 10.610879 43 H 6.517918 8.773546 8.655006 13.585553 9.854567 44 H 3.355874 5.095250 4.950974 9.787789 6.059334 45 H 2.579882 3.931257 3.509404 8.029916 4.423654 46 H 2.771802 4.805596 4.202189 8.590261 5.102638 47 H 2.697383 4.501014 4.416687 9.468520 5.611690 48 H 3.440366 5.716449 5.412404 10.249457 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005670 9.042164 8.997692 7.904410 6.702316 27 C 8.678480 9.580638 9.337009 8.131215 7.056165 28 C 10.061676 10.963916 10.697463 9.471500 8.420889 29 C 10.818116 11.820048 11.680444 10.509918 9.377795 30 C 10.293777 11.396279 11.419279 10.342851 9.121068 31 C 8.937337 10.064296 10.147519 9.121753 7.867543 32 H 7.961061 8.395017 8.119300 7.370261 6.881638 33 H 9.047364 10.006055 10.068950 9.184644 8.136970 34 H 5.091052 5.977834 5.817871 4.708883 3.526331 35 H 6.793406 8.061473 8.385651 7.534654 6.162432 36 H 2.942686 4.262047 5.272454 5.281617 4.281387 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238488 9.025712 8.650154 7.391622 6.418422 42 H 11.896105 12.886882 12.719256 11.529075 10.418890 43 H 11.021544 12.176221 12.282556 11.252442 9.997911 44 H 6.996598 8.148980 8.469375 7.717598 6.493431 45 H 5.341890 6.429255 6.724740 6.024488 4.851854 46 H 6.461392 7.448552 7.318894 6.159253 4.927766 47 H 6.817033 7.974647 8.117521 7.145060 5.828662 48 H 7.844012 8.946137 8.937898 7.824508 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558321 5.490901 6.267566 7.034672 7.088448 33 H 3.051019 3.546403 3.921153 3.901403 3.445885 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758590 4.040293 4.998823 5.055938 4.099687 36 H 7.296767 8.315929 9.604799 10.031292 9.209684 37 H 8.304467 9.118006 10.486853 11.128937 10.480264 38 H 10.013478 10.596772 11.980941 12.806956 12.337470 39 H 8.131395 8.173741 9.460932 10.592129 10.566699 40 H 5.897947 6.137000 7.479963 8.485733 8.320011 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753129 3.993520 4.929170 4.988501 4.059708 45 H 3.461372 4.469049 5.690000 6.121755 5.431184 46 H 3.332415 3.678412 4.770498 5.475874 5.248019 47 H 4.010071 4.742939 5.666546 5.989654 5.425133 48 H 2.668699 3.205914 3.956539 4.270620 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397900 0.000000 33 H 2.983404 4.162814 0.000000 34 H 4.434693 5.028152 4.942312 0.000000 35 H 2.824039 7.125558 4.716763 3.490234 0.000000 36 H 7.846203 8.838201 8.537133 5.234514 5.212475 37 H 9.101628 8.418706 9.218556 5.621516 6.806362 38 H 10.990832 9.141569 10.837551 6.998544 8.928208 39 H 9.422108 7.418124 9.465280 4.995668 8.072103 40 H 7.124526 6.528431 7.565203 2.751927 5.623887 41 H 3.367036 5.153540 4.130147 3.169735 4.522756 42 H 3.386796 7.792802 4.663377 6.930433 6.063196 43 H 2.135623 7.880876 3.960680 6.556435 4.572400 44 H 2.822187 5.161156 2.695121 3.633988 2.562051 45 H 4.114054 4.606111 3.796236 2.540241 3.070577 46 H 4.258800 7.390725 6.181482 2.647035 3.061419 47 H 4.432384 8.586996 6.758023 3.887965 2.512296 48 H 3.076407 7.832979 5.641119 3.742162 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291957 4.957422 4.303631 0.000000 40 H 4.747575 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789512 10.064157 7.331670 5.454568 42 H 11.095214 12.212005 13.878303 11.570502 9.507116 43 H 9.719873 11.124355 13.085659 11.528666 9.238349 44 H 5.985288 6.999954 8.945104 8.242364 6.076062 45 H 4.836726 5.447638 7.241197 6.599030 4.561723 46 H 5.816454 6.898896 8.475466 6.380484 4.040441 47 H 5.392989 7.007431 8.908431 7.556041 5.157846 48 H 6.714275 8.125772 9.936617 8.085480 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985473 4.539464 0.000000 45 H 4.538403 7.176929 6.087835 1.771894 0.000000 46 H 3.518067 6.435698 6.082410 4.762035 4.411708 47 H 4.911856 6.909047 6.005497 4.906285 4.853285 48 H 3.563998 5.171803 4.573271 4.423882 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4658670848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234103756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000018 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2708 2643. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000093 0.000002011 0.000001283 2 9 0.000000444 0.000001839 0.000001229 3 9 -0.000001563 -0.000000608 -0.000000741 4 8 -0.000000416 -0.000000442 -0.000000206 5 7 0.000001673 -0.000000497 -0.000000115 6 7 0.000001674 -0.000001079 -0.000000235 7 7 0.000002271 -0.000001513 -0.000000583 8 7 -0.000000417 0.000000334 0.000000208 9 7 -0.000000078 -0.000003130 -0.000001967 10 6 0.000002013 -0.000001723 -0.000000579 11 6 0.000001743 -0.000000562 0.000000112 12 6 0.000000986 0.000000270 0.000000432 13 6 -0.000000146 0.000000593 0.000000237 14 6 -0.000000604 0.000001199 0.000000658 15 6 -0.000001762 0.000001455 0.000000521 16 6 -0.000000189 0.000001096 0.000000710 17 6 0.000000154 0.000001333 0.000000937 18 6 0.000000018 0.000000515 0.000000127 19 6 -0.000000146 -0.000002408 -0.000001659 20 6 -0.000000068 -0.000000274 -0.000000184 21 6 0.000000477 -0.000000341 -0.000000049 22 6 0.000000481 -0.000001097 -0.000000567 23 6 -0.000000016 -0.000001777 -0.000001103 24 6 -0.000000602 -0.000001667 -0.000001163 25 6 -0.000000480 -0.000000987 -0.000000779 26 6 -0.000000325 0.000000547 0.000000260 27 6 -0.000000849 -0.000000079 -0.000000270 28 6 -0.000001165 0.000000002 -0.000000140 29 6 -0.000000849 0.000000729 0.000000201 30 6 -0.000000310 0.000001309 0.000000780 31 6 -0.000000183 0.000001220 0.000000767 32 1 0.000002320 -0.000002417 -0.000001054 33 1 0.000001806 -0.000000043 0.000000304 34 1 -0.000000426 -0.000000304 -0.000000369 35 1 -0.000000281 0.000001773 0.000001101 36 1 0.000000473 0.000001513 0.000001081 37 1 0.000000940 0.000000157 0.000000327 38 1 0.000000882 -0.000001111 -0.000000492 39 1 -0.000001007 -0.000002218 -0.000001647 40 1 -0.000000986 -0.000000921 -0.000000801 41 1 -0.000001115 -0.000000607 -0.000000634 42 1 -0.000001037 0.000000755 0.000000273 43 1 -0.000000112 0.000001878 0.000001171 44 1 0.000001393 0.000000860 0.000000859 45 1 0.000001294 0.000000275 0.000000405 46 1 -0.000002030 0.000000760 0.000000061 47 1 -0.000002037 0.000001914 0.000000773 48 1 -0.000001942 0.000001471 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000309 RMS 0.000000078 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.03D-10 DEPred=-9.81D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00024 0.00325 0.00395 0.00608 0.00822 Eigenvalues --- 0.01051 0.01246 0.01524 0.01608 0.01808 Eigenvalues --- 0.01931 0.02011 0.02085 0.02104 0.02146 Eigenvalues --- 0.02168 0.02171 0.02202 0.02212 0.02213 Eigenvalues --- 0.02220 0.02231 0.02242 0.02247 0.02254 Eigenvalues --- 0.02269 0.02279 0.02297 0.02488 0.02500 Eigenvalues --- 0.02905 0.03358 0.03433 0.04279 0.04653 Eigenvalues --- 0.04687 0.04990 0.05477 0.05557 0.05658 Eigenvalues --- 0.05963 0.06311 0.06638 0.07190 0.07990 Eigenvalues --- 0.08390 0.08547 0.09171 0.09698 0.12998 Eigenvalues --- 0.14774 0.15449 0.15902 0.15971 0.15995 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16027 0.16069 0.16603 0.18220 0.18371 Eigenvalues --- 0.19186 0.19783 0.21696 0.21939 0.22306 Eigenvalues --- 0.22961 0.23015 0.23458 0.23847 0.24075 Eigenvalues --- 0.24441 0.24695 0.24848 0.24987 0.25064 Eigenvalues --- 0.25329 0.25621 0.25919 0.26720 0.27119 Eigenvalues --- 0.27616 0.29193 0.29444 0.30090 0.30351 Eigenvalues --- 0.31671 0.32755 0.34220 0.34570 0.34617 Eigenvalues --- 0.34632 0.34792 0.34989 0.35090 0.35403 Eigenvalues --- 0.35499 0.35532 0.35555 0.35578 0.35632 Eigenvalues --- 0.35665 0.35909 0.35916 0.36116 0.36556 Eigenvalues --- 0.38694 0.40456 0.40937 0.42126 0.42622 Eigenvalues --- 0.43147 0.43672 0.45423 0.45883 0.46641 Eigenvalues --- 0.46756 0.46958 0.47119 0.47336 0.47757 Eigenvalues --- 0.48072 0.48317 0.49997 0.51674 0.52497 Eigenvalues --- 0.53134 0.53888 0.54557 0.56817 0.59713 Eigenvalues --- 0.64432 0.66720 1.28271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.28913006D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60728 0.48908 -0.12311 0.19708 -0.17033 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.239028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.928105 6.677752 2 9 0 -2.006109 10.812593 2.835535 3 9 0 2.413137 9.468144 0.000802 4 8 0 1.073014 8.393339 4.472312 5 7 0 1.116975 11.170541 5.083936 6 7 0 2.152759 10.907476 5.912711 7 7 0 2.697691 12.553211 4.460915 8 7 0 -0.511529 7.358140 6.486404 9 7 0 3.789901 4.281079 11.977991 10 6 0 3.071451 11.761164 5.500643 11 6 0 1.461976 12.147025 4.227145 12 6 0 -0.104814 10.396327 5.145664 13 6 0 -0.064342 9.169081 4.193959 14 6 0 -1.365232 8.319775 4.372554 15 6 0 -1.374106 7.104619 3.433868 16 6 0 -1.499562 7.859576 5.800728 17 6 0 -2.209298 7.235770 8.040860 18 6 0 -0.891050 7.006977 7.765503 19 6 0 2.997790 4.743462 11.268004 20 6 0 0.109542 6.428571 8.681420 21 6 0 -0.108421 6.398035 10.064285 22 6 0 0.832815 5.843033 10.916306 23 6 0 2.017379 5.315462 10.389365 24 6 0 2.251036 5.348140 9.010234 25 6 0 1.300321 5.901975 8.167193 26 6 0 0.063043 9.652183 2.751836 27 6 0 1.188610 9.324844 1.997839 28 6 0 1.314180 9.798796 0.702213 29 6 0 0.354166 10.599456 0.106084 30 6 0 -0.774417 10.932149 0.846903 31 6 0 -0.898400 10.457631 2.141430 32 1 0 4.043098 11.818776 5.970557 33 1 0 0.791201 12.526672 3.469944 34 1 0 0.903479 7.945410 5.320813 35 1 0 -2.219668 8.957552 4.136225 36 1 0 -2.757837 7.022234 8.946089 37 1 0 -1.011505 6.825199 10.486029 38 1 0 0.658263 5.824879 11.985862 39 1 0 3.169598 4.939465 8.604963 40 1 0 1.475011 5.923539 7.098016 41 1 0 1.961653 8.704578 2.430977 42 1 0 0.486824 10.952759 -0.909207 43 1 0 -1.557520 11.555504 0.432302 44 1 0 -0.946461 11.045038 4.901386 45 1 0 -0.209666 10.061748 6.178055 46 1 0 -0.495223 6.482286 3.615035 47 1 0 -2.270965 6.503640 3.600215 48 1 0 -1.365254 7.427051 2.390303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904758 0.000000 3 F 8.728033 5.419685 0.000000 4 O 4.648873 4.244152 4.790150 0.000000 5 N 5.472172 3.864853 5.515111 2.844093 0.000000 6 N 5.994972 5.174379 6.090167 3.092165 1.352375 7 N 7.660858 5.272320 5.430582 4.465898 2.190570 8 N 2.553165 5.243650 7.420837 2.763870 4.376453 9 N 9.348778 12.642742 13.124564 8.979275 10.106296 10 C 7.270090 5.812419 5.994962 4.048884 2.083856 11 C 6.606862 3.967985 5.093435 3.781739 1.344112 12 C 4.096391 3.020745 5.802689 2.419223 1.447752 13 C 4.035551 2.883905 4.879539 1.404576 2.488656 14 C 2.848970 2.997881 5.891268 2.441395 3.846334 15 C 3.717713 3.808740 5.631643 2.954245 5.045784 16 C 1.733179 4.215362 7.178848 2.944103 4.280484 17 C 1.717968 6.319048 9.539022 4.984785 5.940532 18 C 2.539573 6.326979 8.790084 4.077334 5.343990 19 C 8.191499 11.531690 12.231691 7.950333 9.115234 20 C 3.986026 7.607234 9.481492 4.743963 6.036811 21 C 4.704244 8.680113 10.819312 6.053692 7.005874 22 C 6.078562 9.902266 11.609783 6.934466 7.904405 23 C 6.760534 10.171886 11.194804 6.736221 7.952374 24 C 6.292496 9.279571 9.908107 5.590502 7.113527 25 C 4.975474 7.967008 8.980304 4.462141 6.107198 26 C 5.265360 2.373804 3.622844 2.358975 2.975714 27 C 6.429420 3.622342 2.346947 2.646522 3.596627 28 C 7.599832 4.074698 1.344996 4.030772 4.595658 29 C 7.843835 3.614723 2.351662 4.944455 5.068237 30 C 6.924213 2.342225 3.608282 4.796055 4.646143 31 C 5.600324 1.354547 4.065421 3.685211 3.637075 32 H 8.071099 6.887212 6.619684 4.774910 3.125461 33 H 6.764335 3.341480 4.901043 4.262464 2.133117 34 H 4.125932 4.781532 5.735879 0.974340 3.240858 35 H 2.849035 2.275649 6.230996 3.357536 4.114446 36 H 2.453815 7.229855 10.617892 6.047317 6.865774 37 H 4.432300 8.684389 11.342545 6.555081 7.252243 38 H 6.777207 10.756610 12.648898 7.951254 8.742030 39 H 7.114944 9.724602 9.752577 5.779595 7.445616 40 H 4.914986 7.361372 7.988414 3.627098 5.631673 41 H 6.571572 4.511156 2.587010 2.248021 3.719227 42 H 8.878002 4.500828 2.596706 5.987904 6.030115 43 H 7.363693 2.555128 4.506593 5.765473 5.379482 44 H 4.130211 2.333372 6.147294 3.360639 2.075294 45 H 3.542385 3.868258 6.737204 2.708951 2.046092 46 H 4.208206 4.652091 5.516936 2.616565 5.170743 47 H 3.467206 4.384286 6.609454 3.938745 5.954791 48 H 4.613295 3.474308 4.914470 3.348675 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474968 6.433542 0.000000 9 N 9.131101 11.230651 7.624181 0.000000 10 C 1.320067 1.359437 5.761604 9.920881 0.000000 11 C 2.203360 1.321601 5.650875 11.285741 2.088324 12 C 2.438497 3.602092 3.345681 9.962216 3.475263 13 C 3.300252 4.376349 2.955468 9.966891 4.273115 14 C 4.630825 5.868316 2.474250 10.036391 5.727120 15 C 5.748492 6.879064 3.182184 10.375037 6.761505 16 C 4.758328 6.437565 1.302996 8.884967 6.017192 17 C 6.085885 8.072778 2.305153 7.760257 7.403932 18 C 5.283134 7.386479 1.379654 6.861988 6.590394 19 C 8.209038 10.364299 6.481940 1.159880 9.083832 20 C 5.648103 7.875429 2.463315 5.387406 6.879447 21 C 6.533265 8.783974 3.726329 4.831220 7.726678 22 C 7.240635 9.496121 4.871020 3.508737 8.328575 23 C 7.164453 9.380530 5.079470 2.595287 8.158293 24 C 6.364788 8.532810 4.247538 3.509174 7.356438 25 C 5.555571 7.741322 2.868495 4.831925 6.676636 26 C 3.991717 4.275312 4.420380 11.307527 4.588492 27 C 4.331342 4.332023 5.187062 11.480841 4.663730 28 C 5.392743 4.860941 6.538110 12.795217 5.473922 29 C 6.086602 5.317314 7.208608 13.880502 6.150973 30 C 5.850759 5.267302 6.681813 13.746667 6.093871 31 C 4.871805 4.764802 5.351197 12.525489 5.361271 32 H 2.099333 2.151402 6.395936 9.642109 1.080850 33 H 3.231524 2.148822 6.124529 12.221656 3.147901 34 H 3.268773 5.019009 1.925028 8.128762 4.392313 35 H 5.106489 6.100378 3.316504 10.930582 6.141484 36 H 6.957762 8.970579 3.347953 7.718758 8.264936 37 H 6.898753 9.103310 4.065834 5.634891 8.117164 38 H 8.059124 10.298279 5.827807 3.491495 9.117073 39 H 6.625658 8.681299 4.887635 3.492215 7.495466 40 H 5.167583 7.238909 2.525567 5.645401 6.259240 41 H 4.124530 4.412978 4.937207 10.679668 4.471825 42 H 7.022532 6.023919 8.283300 14.882927 6.958448 43 H 6.649887 5.944070 7.440707 14.656573 6.867150 44 H 3.262954 3.968431 4.036666 10.874862 4.124993 45 H 2.523234 4.196270 2.737827 9.113283 3.756678 46 H 5.645656 6.911320 3.002024 9.651251 6.644037 47 H 6.656632 7.875638 3.486528 10.576436 7.732697 48 H 6.074301 6.860939 4.184691 11.331219 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760472 2.549200 1.563820 0.000000 15 C 5.839393 3.921312 2.560318 1.535518 0.000000 16 C 5.443261 2.968086 2.521184 1.506489 2.487515 17 C 7.221019 4.774949 4.810113 3.917140 4.683922 18 C 6.669093 4.355389 4.256063 3.668840 4.359581 19 C 10.331754 8.891798 8.888468 8.909164 9.276973 20 C 7.373625 5.318891 5.260983 4.931322 5.495003 21 C 8.342016 6.338705 6.491638 6.137463 6.787021 22 C 9.213090 7.410259 7.553637 7.333918 7.902467 23 C 9.216923 7.603637 7.587292 7.527946 7.942430 24 C 8.350173 6.780053 6.569405 6.589089 6.879153 25 C 7.385848 5.594929 5.321924 5.229743 5.568059 26 C 3.218351 2.512436 1.526215 2.538111 3.003439 27 C 3.606832 3.567887 2.533198 3.629262 3.682267 28 C 4.238062 4.702642 3.806462 4.778929 4.684807 29 C 4.539312 5.064512 4.351073 5.133813 5.125910 30 C 4.231243 4.383471 3.849078 4.427615 4.658541 31 C 3.574301 3.107886 2.562984 3.125104 3.624828 32 H 3.132000 4.461949 5.200793 6.636766 7.616048 33 H 1.080474 2.854689 3.539713 4.812784 5.838537 34 H 4.377396 2.655998 1.924539 2.487247 3.074881 35 H 4.871910 2.749845 2.166451 1.092095 2.154447 36 H 8.144860 5.732911 5.869124 4.953805 5.683844 37 H 8.579835 6.488031 6.780933 6.303448 7.067003 38 H 10.040576 8.262489 8.509971 8.263262 8.882841 39 H 8.604080 7.243333 6.914115 7.064310 7.216188 40 H 6.853747 5.129655 4.619167 4.608370 4.789405 41 H 3.914886 3.808126 2.725532 3.871171 3.833139 42 H 5.362770 6.109101 5.433930 6.185444 6.093730 43 H 4.885498 5.066540 4.698368 5.102206 5.371538 44 H 2.733047 1.090353 2.190389 2.807506 4.226511 45 H 3.308899 1.090307 2.180507 2.762180 4.198940 46 H 6.024497 4.220777 2.782028 2.169589 1.092042 47 H 6.795269 4.715256 3.510883 2.171453 1.092338 48 H 5.800463 4.242325 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613608 5.702112 0.000000 20 C 3.596578 2.537501 1.474667 4.227526 0.000000 21 C 4.716915 3.034754 2.503541 3.719555 1.400270 22 C 5.972902 4.411616 3.775451 2.453541 2.420886 23 C 6.316405 5.202678 4.266712 1.435408 2.792119 24 C 5.538522 4.939374 3.764811 2.453732 2.421042 25 C 4.155923 3.756647 2.486863 3.720024 1.399888 26 C 3.866642 6.243105 5.748414 10.258332 6.749355 27 C 4.882135 7.240726 6.554650 10.497530 7.363629 28 C 6.137800 8.534621 7.908689 11.833296 8.745131 29 C 6.585759 8.991463 8.551208 12.879047 9.538999 30 C 5.874260 8.214325 7.955351 12.693649 9.079827 31 C 4.527886 6.848512 6.598277 11.451041 7.747305 32 H 6.813604 8.023875 7.121872 8.900319 7.202496 33 H 5.697538 7.608542 7.193665 11.236419 8.050526 34 H 2.451998 4.194238 3.174508 7.071611 3.771580 35 H 2.120065 4.267414 4.329160 9.789928 5.699102 36 H 3.489655 1.079783 2.208826 6.611454 2.940128 37 H 4.822881 2.753566 2.729252 4.584709 2.161174 38 H 6.859451 5.077062 4.648565 2.675475 3.403656 39 H 6.179954 5.875692 4.633375 2.675765 3.404001 40 H 3.778793 4.023064 2.686563 4.593499 2.150984 41 H 4.904005 7.143181 6.283067 9.739459 6.904967 42 H 7.650931 10.059264 9.629036 13.897654 10.610879 43 H 6.517918 8.773545 8.655006 13.585551 9.854567 44 H 3.355877 5.095251 4.950977 9.787788 6.059338 45 H 2.579878 3.931250 3.509402 8.029913 4.423653 46 H 2.771801 4.805593 4.202186 8.590261 5.102635 47 H 2.697385 4.501016 4.416689 9.468526 5.611693 48 H 3.440366 5.716450 5.412403 10.249457 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005672 9.042164 8.997690 7.904407 6.702313 27 C 8.678482 9.580639 9.337007 8.131212 7.056163 28 C 10.061678 10.963917 10.697462 9.471498 8.420887 29 C 10.818118 11.820049 11.680442 10.509915 9.377793 30 C 10.293778 11.396279 11.419277 10.342848 9.121065 31 C 8.937338 10.064296 10.147516 9.121749 7.867540 32 H 7.961039 8.394990 8.119267 7.370228 6.881611 33 H 9.047366 10.006051 10.068935 9.184621 8.136950 34 H 5.091054 5.977835 5.817870 4.708880 3.526327 35 H 6.793408 8.061475 8.385651 7.534655 6.162433 36 H 2.942685 4.262048 5.272457 5.281621 4.281391 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238491 9.025714 8.650154 7.391620 6.418420 42 H 11.896106 12.886883 12.719255 11.529073 10.418888 43 H 11.021546 12.176222 12.282554 11.252440 9.997909 44 H 6.996605 8.148985 8.469375 7.717595 6.493429 45 H 5.341893 6.429257 6.724737 6.024483 4.851849 46 H 6.461388 7.448549 7.318893 6.159253 4.927766 47 H 6.817034 7.974649 8.117526 7.145067 5.828668 48 H 7.844011 8.946135 8.937897 7.824507 6.542446 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558339 5.490928 6.267597 7.034700 7.088469 33 H 3.050997 3.546368 3.921116 3.901373 3.445868 34 H 3.196725 3.609196 4.993515 5.876998 5.634875 35 H 2.758589 4.040292 4.998822 5.055938 4.099686 36 H 7.296764 8.315927 9.604797 10.031290 9.209681 37 H 8.304471 9.118010 10.486857 11.128941 10.480268 38 H 10.013480 10.596774 11.980943 12.806958 12.337471 39 H 8.131389 8.173736 9.460928 10.592124 10.566694 40 H 5.897942 6.136995 7.479959 8.485729 8.320007 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162172 1.083382 44 H 2.753127 3.993517 4.929166 4.988496 4.059702 45 H 3.461371 4.469050 5.690000 6.121753 5.431181 46 H 3.332419 3.678417 4.770505 5.475882 5.248027 47 H 4.010070 4.742938 5.666546 5.989656 5.425134 48 H 2.668698 3.205912 3.956538 4.270622 3.875163 31 32 33 34 35 31 C 0.000000 32 H 6.397916 0.000000 33 H 2.983392 4.162814 0.000000 34 H 4.434692 5.028155 4.942295 0.000000 35 H 2.824038 7.125562 4.716766 3.490234 0.000000 36 H 7.846199 8.838175 8.537135 5.234512 5.212473 37 H 9.101631 8.418689 9.218568 5.621520 6.806365 38 H 10.990833 9.141543 10.837553 6.998547 8.928210 39 H 9.422103 7.418088 9.465247 4.995662 8.072103 40 H 7.124521 6.528404 7.565175 2.751919 5.623886 41 H 3.367036 5.153569 4.130110 3.169736 4.522756 42 H 3.386796 7.792832 4.663348 6.930433 6.063195 43 H 2.135623 7.880895 3.960672 6.556435 4.572400 44 H 2.822182 5.161153 2.695131 3.633992 2.562055 45 H 4.114051 4.606105 3.796241 2.540244 3.070575 46 H 4.258806 7.390736 6.181467 2.647032 3.061420 47 H 4.432385 8.587002 6.758014 3.887963 2.512294 48 H 3.076411 7.832991 5.641104 3.742157 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726903 2.457288 0.000000 39 H 6.291962 4.957421 4.303631 0.000000 40 H 4.747580 4.298184 4.956597 2.472027 0.000000 41 H 8.218915 8.789517 10.064160 7.331665 5.454563 42 H 11.095212 12.212009 13.878305 11.570498 9.507112 43 H 9.719871 11.124359 13.085661 11.528661 9.238345 44 H 5.985288 6.999966 8.945111 8.242358 6.076057 45 H 4.836718 5.447645 7.241200 6.599022 4.561714 46 H 5.816452 6.898891 8.475462 6.380486 4.040443 47 H 5.392991 7.007430 8.908432 7.556049 5.157855 48 H 6.714276 8.125770 9.936615 8.085479 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476361 5.985467 4.539458 0.000000 45 H 4.538406 7.176927 6.087832 1.771895 0.000000 46 H 3.518070 6.435706 6.082418 4.762040 4.411707 47 H 4.911854 6.909048 6.005499 4.906288 4.853283 48 H 3.563993 5.171806 4.573277 4.423885 4.756478 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729695 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662885298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238318064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000007 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3139 1520. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 0.000001843 0.000001517 2 9 0.000000278 0.000002018 0.000001341 3 9 -0.000001661 -0.000000585 -0.000000683 4 8 -0.000000302 -0.000000327 -0.000000646 5 7 0.000001460 -0.000001093 -0.000000219 6 7 0.000001807 -0.000001242 -0.000000184 7 7 0.000002235 -0.000001937 -0.000001058 8 7 -0.000000350 0.000000491 -0.000000014 9 7 0.000000053 -0.000003194 -0.000001863 10 6 0.000001875 -0.000001439 -0.000000530 11 6 0.000001645 0.000000214 0.000000572 12 6 0.000001582 0.000000580 0.000000243 13 6 -0.000000182 0.000000250 0.000000708 14 6 -0.000000480 0.000001399 0.000000361 15 6 -0.000002085 0.000001240 0.000000475 16 6 0.000000113 0.000000842 0.000000829 17 6 0.000000181 0.000001344 0.000001025 18 6 -0.000000168 0.000000507 0.000000316 19 6 -0.000000329 -0.000002302 -0.000001824 20 6 -0.000000248 -0.000000183 -0.000000231 21 6 0.000000467 -0.000000235 -0.000000083 22 6 0.000000284 -0.000000985 -0.000000438 23 6 0.000000139 -0.000001901 -0.000000924 24 6 -0.000000732 -0.000001643 -0.000001512 25 6 -0.000000316 -0.000001040 -0.000000786 26 6 -0.000000049 0.000000621 0.000000144 27 6 -0.000000862 -0.000000059 -0.000000317 28 6 -0.000001137 0.000000002 -0.000000347 29 6 -0.000000920 0.000000766 0.000000392 30 6 -0.000000234 0.000001330 0.000000607 31 6 -0.000000166 0.000001091 0.000000403 32 1 0.000002313 -0.000002539 -0.000001046 33 1 0.000001857 0.000000067 0.000000438 34 1 -0.000000565 -0.000000301 -0.000000095 35 1 -0.000000190 0.000001658 0.000001169 36 1 0.000000469 0.000001430 0.000001108 37 1 0.000000990 0.000000165 0.000000336 38 1 0.000000899 -0.000001076 -0.000000510 39 1 -0.000000990 -0.000002259 -0.000001638 40 1 -0.000000995 -0.000000972 -0.000000819 41 1 -0.000001149 -0.000000621 -0.000000532 42 1 -0.000000967 0.000000723 0.000000284 43 1 -0.000000152 0.000001874 0.000001262 44 1 0.000001317 0.000000742 0.000000976 45 1 0.000001179 0.000000376 0.000000358 46 1 -0.000001914 0.000000823 0.000000105 47 1 -0.000001956 0.000001987 0.000000777 48 1 -0.000001908 0.000001549 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 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 0.000000461 RMS 0.000000109 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= 7.73D-12 DEPred=-1.24D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00070 0.00314 0.00378 0.00539 0.00868 Eigenvalues --- 0.00996 0.01209 0.01394 0.01625 0.01750 Eigenvalues --- 0.01814 0.01993 0.02064 0.02098 0.02131 Eigenvalues --- 0.02151 0.02172 0.02194 0.02207 0.02212 Eigenvalues --- 0.02219 0.02235 0.02242 0.02250 0.02254 Eigenvalues --- 0.02273 0.02279 0.02314 0.02367 0.02493 Eigenvalues --- 0.02516 0.03055 0.03661 0.04171 0.04397 Eigenvalues --- 0.04744 0.05069 0.05349 0.05571 0.05639 Eigenvalues --- 0.05850 0.06334 0.06611 0.06799 0.07218 Eigenvalues --- 0.08175 0.08441 0.08927 0.09651 0.12875 Eigenvalues --- 0.14079 0.15585 0.15890 0.15968 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16012 Eigenvalues --- 0.16015 0.16065 0.16348 0.17299 0.18720 Eigenvalues --- 0.19223 0.19715 0.21316 0.22025 0.22295 Eigenvalues --- 0.22952 0.23070 0.23480 0.23859 0.24086 Eigenvalues --- 0.24698 0.24810 0.24970 0.25002 0.25084 Eigenvalues --- 0.25181 0.25818 0.26011 0.26554 0.27649 Eigenvalues --- 0.28408 0.29142 0.29463 0.30380 0.30724 Eigenvalues --- 0.32822 0.33570 0.34442 0.34573 0.34603 Eigenvalues --- 0.34656 0.34830 0.34961 0.35055 0.35417 Eigenvalues --- 0.35500 0.35562 0.35573 0.35591 0.35625 Eigenvalues --- 0.35798 0.35920 0.36003 0.36444 0.37823 Eigenvalues --- 0.38185 0.40506 0.41794 0.42553 0.43038 Eigenvalues --- 0.43343 0.44269 0.45706 0.45889 0.46520 Eigenvalues --- 0.46791 0.46993 0.47119 0.47557 0.47774 Eigenvalues --- 0.48139 0.48462 0.50400 0.51165 0.52132 Eigenvalues --- 0.53201 0.53447 0.54092 0.56476 0.59693 Eigenvalues --- 0.63987 0.67083 1.28023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.52100756D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24117 0.16092 0.21983 0.21404 0.16404 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.051669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.928102 6.677754 2 9 0 -2.006108 10.812589 2.835531 3 9 0 2.413144 9.468143 0.000806 4 8 0 1.073016 8.393342 4.472316 5 7 0 1.116972 11.170549 5.083933 6 7 0 2.152767 10.907480 5.912693 7 7 0 2.697679 12.553228 4.460904 8 7 0 -0.511526 7.358143 6.486408 9 7 0 3.789892 4.281057 11.977989 10 6 0 3.071452 11.761173 5.500622 11 6 0 1.461960 12.147044 4.227148 12 6 0 -0.104813 10.396331 5.145665 13 6 0 -0.064339 9.169084 4.193962 14 6 0 -1.365230 8.319777 4.372557 15 6 0 -1.374103 7.104621 3.433871 16 6 0 -1.499560 7.859577 5.800732 17 6 0 -2.209298 7.235768 8.040863 18 6 0 -0.891049 7.006979 7.765507 19 6 0 2.997783 4.743447 11.268003 20 6 0 0.109543 6.428571 8.681423 21 6 0 -0.108419 6.398038 10.064288 22 6 0 0.832814 5.843030 10.916308 23 6 0 2.017374 5.315453 10.389366 24 6 0 2.251031 5.348129 9.010234 25 6 0 1.300318 5.901969 8.167194 26 6 0 0.063047 9.652183 2.751838 27 6 0 1.188615 9.324846 1.997843 28 6 0 1.314185 9.798794 0.702215 29 6 0 0.354169 10.599449 0.106083 30 6 0 -0.774415 10.932141 0.846899 31 6 0 -0.898398 10.457627 2.141428 32 1 0 4.043105 11.818783 5.970524 33 1 0 0.791175 12.526698 3.469959 34 1 0 0.903482 7.945418 5.320820 35 1 0 -2.219666 8.957552 4.136228 36 1 0 -2.757837 7.022228 8.946091 37 1 0 -1.011501 6.825207 10.486033 38 1 0 0.658263 5.824878 11.985864 39 1 0 3.169590 4.939448 8.604963 40 1 0 1.475007 5.923531 7.098017 41 1 0 1.961660 8.704584 2.430984 42 1 0 0.486827 10.952749 -0.909209 43 1 0 -1.557520 11.555493 0.432297 44 1 0 -0.946464 11.045038 4.901387 45 1 0 -0.209663 10.061754 6.178057 46 1 0 -0.495217 6.482291 3.615036 47 1 0 -2.270959 6.503639 3.600219 48 1 0 -1.365253 7.427053 2.390306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904762 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648875 4.244153 4.790150 0.000000 5 N 5.472179 3.864852 5.515108 2.844097 0.000000 6 N 5.994985 5.174377 6.090147 3.092157 1.352375 7 N 7.660864 5.272312 5.430578 4.465905 2.190570 8 N 2.553166 5.243651 7.420837 2.763870 4.376458 9 N 9.348776 12.642748 13.124565 8.979277 10.106316 10 C 7.270102 5.812413 5.994941 4.048882 2.083856 11 C 6.606866 3.967980 5.093448 3.781754 1.344112 12 C 4.096397 3.020747 5.802689 2.419224 1.447751 13 C 4.035554 2.883906 4.879540 1.404576 2.488656 14 C 2.848971 2.997881 5.891269 2.441395 3.846334 15 C 3.717713 3.808736 5.631643 2.954245 5.045784 16 C 1.733180 4.215364 7.178849 2.944103 4.280489 17 C 1.717968 6.319052 9.539024 4.984786 5.940540 18 C 2.539573 6.326981 8.790085 4.077335 5.343998 19 C 8.191497 11.531696 12.231691 7.950335 9.115252 20 C 3.986025 7.607237 9.481491 4.743963 6.036821 21 C 4.704244 8.680116 10.819311 6.053691 7.005882 22 C 6.078562 9.902270 11.609783 6.934466 7.904417 23 C 6.760532 10.171890 11.194804 6.736223 7.952390 24 C 6.292494 9.279576 9.908108 5.590505 7.113545 25 C 4.975472 7.967012 8.980304 4.462144 6.107213 26 C 5.265363 2.373805 3.622844 2.358976 2.975712 27 C 6.429423 3.622342 2.346947 2.646522 3.596624 28 C 7.599835 4.074698 1.344996 4.030772 4.595656 29 C 7.843838 3.614723 2.351661 4.944455 5.068235 30 C 6.924216 2.342225 3.608281 4.796056 4.646142 31 C 5.600327 1.354548 4.065421 3.685211 3.637074 32 H 8.071113 6.887205 6.619653 4.774903 3.125461 33 H 6.764334 3.341476 4.901078 4.262486 2.133118 34 H 4.125933 4.781533 5.735880 0.974340 3.240859 35 H 2.849036 2.275650 6.230999 3.357536 4.114445 36 H 2.453816 7.229860 10.617893 6.047318 6.865784 37 H 4.432301 8.684391 11.342543 6.555078 7.252247 38 H 6.777208 10.756614 12.648897 7.951254 8.742041 39 H 7.114942 9.724607 9.752579 5.779600 7.445637 40 H 4.914984 7.361375 7.988415 3.627102 5.631689 41 H 6.571574 4.511156 2.587011 2.248020 3.719223 42 H 8.878005 4.500828 2.596705 5.987904 6.030113 43 H 7.363695 2.555127 4.506593 5.765473 5.379480 44 H 4.130212 2.333375 6.147296 3.360639 2.075294 45 H 3.542393 3.868262 6.737203 2.708952 2.046093 46 H 4.208207 4.652086 5.516931 2.616562 5.170742 47 H 3.467204 4.384284 6.609454 3.938744 5.954791 48 H 4.613294 3.474302 4.914472 3.348677 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474974 6.433550 0.000000 9 N 9.131127 11.230686 7.624180 0.000000 10 C 1.320067 1.359437 5.761613 9.920916 0.000000 11 C 2.203360 1.321600 5.650883 11.285768 2.088324 12 C 2.438498 3.602091 3.345683 9.962226 3.475262 13 C 3.300245 4.376349 2.955468 9.966894 4.273111 14 C 4.630823 5.868316 2.474250 10.036390 5.727118 15 C 5.748487 6.879064 3.182184 10.375033 6.761501 16 C 4.758334 6.437570 1.302996 8.884965 6.017198 17 C 6.085901 8.072788 2.305154 7.760255 7.403948 18 C 5.283147 7.386491 1.379655 6.861987 6.590408 19 C 8.209062 10.364330 6.481939 1.159880 9.083865 20 C 5.648119 7.875446 2.463315 5.387405 6.879465 21 C 6.533281 8.783988 3.726328 4.831220 7.726697 22 C 7.240655 9.496142 4.871019 3.508737 8.328599 23 C 7.164475 9.380558 5.079469 2.595287 8.158322 24 C 6.364810 8.532840 4.247538 3.509174 7.356467 25 C 5.555590 7.741346 2.868495 4.831924 6.676660 26 C 3.991704 4.275307 4.420381 11.307530 4.588480 27 C 4.331324 4.332019 5.187062 11.480843 4.663713 28 C 5.392725 4.860936 6.538111 12.795219 5.473904 29 C 6.086588 5.317307 7.208609 13.880505 6.150957 30 C 5.850749 5.267294 6.681813 13.746671 6.093859 31 C 4.871797 4.764796 5.351198 12.525494 5.361261 32 H 2.099332 2.151403 6.395945 9.642150 1.080850 33 H 3.231524 2.148821 6.124537 12.221680 3.147901 34 H 3.268767 5.019015 1.925029 8.128763 4.392313 35 H 5.106488 6.100375 3.316504 10.930581 6.141481 36 H 6.957781 8.970592 3.347953 7.718755 8.264954 37 H 6.898766 9.103319 4.065833 5.634891 8.117179 38 H 8.059143 10.298297 5.827807 3.491496 9.117097 39 H 6.625681 8.681334 4.887635 3.492214 7.495498 40 H 5.167601 7.238934 2.525568 5.645400 6.259263 41 H 4.124508 4.412976 4.937207 10.679669 4.471806 42 H 7.022518 6.023912 8.283300 14.882929 6.958431 43 H 6.649879 5.944062 7.440707 14.656577 6.867140 44 H 3.262957 3.968429 4.036664 10.874870 4.124994 45 H 2.523240 4.196271 2.737830 9.113293 3.756682 46 H 5.645647 6.911320 3.002026 9.651246 6.644031 47 H 6.656628 7.875637 3.486527 10.576427 7.732694 48 H 6.074293 6.860937 4.184692 11.331216 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346481 1.553548 0.000000 14 C 4.760474 2.549200 1.563820 0.000000 15 C 5.839398 3.921312 2.560317 1.535518 0.000000 16 C 5.443266 2.968089 2.521185 1.506490 2.487515 17 C 7.221024 4.774955 4.810115 3.917141 4.683923 18 C 6.669101 4.355393 4.256064 3.668841 4.359581 19 C 10.331778 8.891807 8.888471 8.909163 9.276969 20 C 7.373637 5.318896 5.260984 4.931322 5.495003 21 C 8.342024 6.338708 6.491638 6.137463 6.787021 22 C 9.213103 7.410264 7.553638 7.333917 7.902466 23 C 9.216944 7.603644 7.587295 7.527945 7.942428 24 C 8.350197 6.780062 6.569408 6.589088 6.879149 25 C 7.385868 5.594937 5.321926 5.229742 5.568056 26 C 3.218357 2.512437 1.526215 2.538112 3.003438 27 C 3.606843 3.567887 2.533198 3.629263 3.682268 28 C 4.238073 4.702643 3.806463 4.778929 4.684806 29 C 4.539320 5.064514 4.351074 5.133813 5.125906 30 C 4.231246 4.383474 3.849079 4.427615 4.658536 31 C 3.574303 3.107888 2.562984 3.125103 3.624824 32 H 3.132000 4.461949 5.200786 6.636763 7.616040 33 H 1.080474 2.854688 3.539725 4.812790 5.838548 34 H 4.377405 2.655996 1.924538 2.487248 3.074884 35 H 4.871909 2.749846 2.166452 1.092095 2.154447 36 H 8.144867 5.732918 5.869127 4.953807 5.683844 37 H 8.579837 6.488031 6.780932 6.303448 7.067004 38 H 10.040587 8.262493 8.509971 8.263261 8.882840 39 H 8.604109 7.243344 6.914119 7.064310 7.216184 40 H 6.853771 5.129663 4.619170 4.608369 4.789401 41 H 3.914898 3.808124 2.725532 3.871172 3.833142 42 H 5.362778 6.109103 5.433931 6.185444 6.093726 43 H 4.885498 5.066543 4.698368 5.102204 5.371532 44 H 2.733042 1.090353 2.190388 2.807503 4.226508 45 H 3.308897 1.090307 2.180507 2.762182 4.198942 46 H 6.024503 4.220775 2.782025 2.169588 1.092042 47 H 6.795274 4.715256 3.510883 2.171453 1.092338 48 H 5.800468 4.242325 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034755 2.503540 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453541 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155922 3.756645 2.486863 3.720024 1.399888 26 C 3.866643 6.243108 5.748416 10.258335 6.749357 27 C 4.882137 7.240729 6.554651 10.497531 7.363630 28 C 6.137801 8.534623 7.908690 11.833297 8.745132 29 C 6.585760 8.991465 8.551209 12.879049 9.539000 30 C 5.874261 8.214328 7.955352 12.693653 9.079828 31 C 4.527887 6.848515 6.598279 11.451045 7.747307 32 H 6.813610 8.023894 7.121889 8.900358 7.202518 33 H 5.697542 7.608544 7.193671 11.236441 8.050535 34 H 2.451998 4.194239 3.174508 7.071612 3.771580 35 H 2.120065 4.267414 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611450 2.940126 37 H 4.822880 2.753568 2.729252 4.584709 2.161175 38 H 6.859451 5.077062 4.648564 2.675476 3.403656 39 H 6.179953 5.875690 4.633374 2.675765 3.404001 40 H 3.778792 4.023062 2.686563 4.593499 2.150984 41 H 4.904006 7.143182 6.283068 9.739459 6.904966 42 H 7.650932 10.059266 9.629036 13.897655 10.610879 43 H 6.517918 8.773547 8.655007 13.585555 9.854568 44 H 3.355876 5.095253 4.950978 9.787795 6.059339 45 H 2.579883 3.931258 3.509407 8.029923 4.423658 46 H 2.771802 4.805595 4.202188 8.590257 5.102636 47 H 2.697384 4.501015 4.416687 9.468518 5.611689 48 H 3.440366 5.716450 5.412404 10.249455 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005672 9.042166 8.997692 7.904410 6.702315 27 C 8.678481 9.580639 9.337009 8.131214 7.056164 28 C 10.061678 10.963917 10.697464 9.471499 8.420888 29 C 10.818118 11.820050 11.680444 10.509917 9.377794 30 C 10.293780 11.396281 11.419280 10.342851 9.121067 31 C 8.937339 10.064298 10.147520 9.121752 7.867542 32 H 7.961063 8.395020 8.119301 7.370260 6.881637 33 H 9.047370 10.006061 10.068953 9.184644 8.136969 34 H 5.091052 5.977835 5.817871 4.708882 3.526330 35 H 6.793407 8.061474 8.385651 7.534654 6.162432 36 H 2.942685 4.262046 5.272454 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238489 9.025713 8.650154 7.391621 6.418421 42 H 11.896107 12.886884 12.719257 11.529074 10.418889 43 H 11.021547 12.176224 12.282557 11.252442 9.997910 44 H 6.996605 8.148987 8.469380 7.717602 6.493434 45 H 5.341897 6.429262 6.724746 6.024493 4.851858 46 H 6.461390 7.448549 7.318891 6.159250 4.927764 47 H 6.817032 7.974645 8.117519 7.145059 5.828661 48 H 7.844011 8.946135 8.937896 7.824505 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558323 5.490904 6.267570 7.034677 7.088453 33 H 3.051016 3.546398 3.921148 3.901400 3.445886 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758591 4.040294 4.998824 5.055939 4.099687 36 H 7.296768 8.315930 9.604800 10.031293 9.209685 37 H 8.304470 9.118008 10.486855 11.128941 10.480268 38 H 10.013481 10.596774 11.980943 12.806959 12.337473 39 H 8.131393 8.173739 9.460930 10.592127 10.566698 40 H 5.897945 6.136997 7.479961 8.485731 8.320009 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753128 3.993518 4.929168 4.988500 4.059706 45 H 3.461372 4.469049 5.690000 6.121755 5.431184 46 H 3.332414 3.678413 4.770499 5.475874 5.248019 47 H 4.010071 4.742939 5.666545 5.989653 5.425131 48 H 2.668698 3.205914 3.956538 4.270618 3.875156 31 32 33 34 35 31 C 0.000000 32 H 6.397904 0.000000 33 H 2.983405 4.162814 0.000000 34 H 4.434693 5.028151 4.942310 0.000000 35 H 2.824039 7.125559 4.716766 3.490234 0.000000 36 H 7.846204 8.838199 8.537136 5.234513 5.212475 37 H 9.101631 8.418709 9.218564 5.621517 6.806364 38 H 10.990836 9.141574 10.837559 6.998545 8.928209 39 H 9.422107 7.418123 9.465277 4.995667 8.072102 40 H 7.124524 6.528427 7.565199 2.751925 5.623885 41 H 3.367036 5.153541 4.130140 3.169736 4.522758 42 H 3.386796 7.792808 4.663374 6.930434 6.063197 43 H 2.135623 7.880881 3.960682 6.556435 4.572400 44 H 2.822186 5.161156 2.695123 3.633988 2.562052 45 H 4.114054 4.606110 3.796237 2.540242 3.070577 46 H 4.258799 7.390726 6.181480 2.647035 3.061419 47 H 4.432382 8.586996 6.758023 3.887965 2.512295 48 H 3.076405 7.832980 5.641117 3.742162 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726903 2.457288 0.000000 39 H 6.291958 4.957422 4.303631 0.000000 40 H 4.747576 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789514 10.064158 7.331668 5.454565 42 H 11.095215 12.212008 13.878306 11.570500 9.507113 43 H 9.719874 11.124359 13.085663 11.528664 9.238346 44 H 5.985291 6.999963 8.945113 8.242366 6.076063 45 H 4.836727 5.447646 7.241205 6.599034 4.561725 46 H 5.816453 6.898894 8.475463 6.380481 4.040439 47 H 5.392989 7.007430 8.908429 7.556039 5.157846 48 H 6.714275 8.125771 9.936615 8.085477 5.700017 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476360 5.985471 4.539463 0.000000 45 H 4.538404 7.176929 6.087835 1.771894 0.000000 46 H 3.518069 6.435697 6.082409 4.762035 4.411708 47 H 4.911857 6.909046 6.005494 4.906285 4.853285 48 H 3.563999 5.171802 4.573269 4.423882 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4657238804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4232671735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000002 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3634 3582. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000106 0.000001992 0.000001313 2 9 0.000000404 0.000001880 0.000001268 3 9 -0.000001614 -0.000000606 -0.000000717 4 8 -0.000000472 -0.000000263 -0.000000422 5 7 0.000001587 -0.000000546 -0.000000013 6 7 0.000001519 -0.000001010 -0.000000255 7 7 0.000002267 -0.000001412 -0.000000546 8 7 -0.000000337 0.000000385 0.000000171 9 7 0.000000020 -0.000003086 -0.000001874 10 6 0.000002070 -0.000001755 -0.000000620 11 6 0.000001806 -0.000000672 0.000000002 12 6 0.000001169 0.000000374 0.000000419 13 6 -0.000000138 0.000000414 0.000000272 14 6 -0.000000570 0.000001240 0.000000596 15 6 -0.000001754 0.000001328 0.000000511 16 6 -0.000000240 0.000001079 0.000000665 17 6 0.000000196 0.000001300 0.000000889 18 6 -0.000000014 0.000000478 0.000000232 19 6 -0.000000298 -0.000002390 -0.000001808 20 6 -0.000000058 -0.000000306 -0.000000220 21 6 0.000000492 -0.000000369 -0.000000094 22 6 0.000000558 -0.000001110 -0.000000570 23 6 0.000000046 -0.000001781 -0.000001039 24 6 -0.000000589 -0.000001682 -0.000001100 25 6 -0.000000581 -0.000000951 -0.000000736 26 6 -0.000000343 0.000000534 0.000000235 27 6 -0.000000958 -0.000000084 -0.000000201 28 6 -0.000001093 0.000000003 -0.000000267 29 6 -0.000000835 0.000000719 0.000000302 30 6 -0.000000336 0.000001350 0.000000777 31 6 -0.000000085 0.000001211 0.000000744 32 1 0.000002306 -0.000002420 -0.000001020 33 1 0.000001801 -0.000000071 0.000000300 34 1 -0.000000443 -0.000000413 -0.000000236 35 1 -0.000000223 0.000001799 0.000001101 36 1 0.000000435 0.000001511 0.000001067 37 1 0.000000924 0.000000158 0.000000310 38 1 0.000000902 -0.000001097 -0.000000526 39 1 -0.000001027 -0.000002190 -0.000001621 40 1 -0.000001004 -0.000000929 -0.000000822 41 1 -0.000001115 -0.000000660 -0.000000631 42 1 -0.000001006 0.000000764 0.000000259 43 1 -0.000000089 0.000001901 0.000001187 44 1 0.000001387 0.000000893 0.000000891 45 1 0.000001265 0.000000254 0.000000408 46 1 -0.000002052 0.000000787 0.000000065 47 1 -0.000002046 0.000001927 0.000000789 48 1 -0.000001943 0.000001519 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 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 0.000000417 RMS 0.000000087 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= 1.55D-11 DEPred=-1.05D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00001 0.00226 0.00404 0.00481 0.00807 Eigenvalues --- 0.00929 0.01046 0.01296 0.01483 0.01664 Eigenvalues --- 0.01817 0.01890 0.01990 0.02100 0.02124 Eigenvalues --- 0.02142 0.02162 0.02177 0.02190 0.02210 Eigenvalues --- 0.02214 0.02218 0.02243 0.02244 0.02255 Eigenvalues --- 0.02266 0.02275 0.02309 0.02374 0.02533 Eigenvalues --- 0.02732 0.03122 0.03332 0.04044 0.04307 Eigenvalues --- 0.04665 0.04902 0.05467 0.05576 0.05592 Eigenvalues --- 0.05750 0.06291 0.06479 0.06731 0.07657 Eigenvalues --- 0.07876 0.08424 0.09143 0.09533 0.11467 Eigenvalues --- 0.13366 0.15666 0.15771 0.15956 0.15990 Eigenvalues --- 0.15996 0.15998 0.16001 0.16005 0.16009 Eigenvalues --- 0.16026 0.16106 0.16154 0.17867 0.18787 Eigenvalues --- 0.19278 0.19768 0.19982 0.21417 0.22058 Eigenvalues --- 0.22814 0.22874 0.23202 0.23570 0.24020 Eigenvalues --- 0.24079 0.24655 0.24821 0.24995 0.25069 Eigenvalues --- 0.25179 0.25773 0.25923 0.26223 0.26940 Eigenvalues --- 0.27971 0.28933 0.29248 0.30048 0.31045 Eigenvalues --- 0.32878 0.33336 0.34224 0.34525 0.34569 Eigenvalues --- 0.34665 0.34754 0.35011 0.35207 0.35369 Eigenvalues --- 0.35477 0.35502 0.35568 0.35591 0.35633 Eigenvalues --- 0.35791 0.35926 0.36040 0.36250 0.36700 Eigenvalues --- 0.37715 0.40068 0.40965 0.42058 0.42572 Eigenvalues --- 0.42907 0.43792 0.44916 0.45891 0.46468 Eigenvalues --- 0.46750 0.47045 0.47132 0.47308 0.47705 Eigenvalues --- 0.48019 0.48335 0.50322 0.51783 0.52600 Eigenvalues --- 0.53205 0.53399 0.54686 0.56824 0.59673 Eigenvalues --- 0.64786 0.68535 1.27706 Eigenvalue 1 is 6.37D-06 Eigenvector: D60 D62 D61 D54 D56 1 -0.24537 -0.23454 -0.21173 -0.19554 -0.18470 D57 D59 D63 D55 D58 1 -0.18329 -0.17245 -0.16482 -0.16190 -0.14965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.31312089D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56063 0.27612 0.09262 0.50117 -0.43053 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.760072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.928098 6.677754 2 9 0 -2.006112 10.812588 2.835526 3 9 0 2.413140 9.468139 0.000803 4 8 0 1.073015 8.393348 4.472320 5 7 0 1.116973 11.170550 5.083935 6 7 0 2.152757 10.907483 5.912711 7 7 0 2.697696 12.553209 4.460907 8 7 0 -0.511526 7.358151 6.486411 9 7 0 3.789896 4.281058 11.977984 10 6 0 3.071452 11.761165 5.500639 11 6 0 1.461976 12.147032 4.227143 12 6 0 -0.104817 10.396337 5.145660 13 6 0 -0.064342 9.169089 4.193961 14 6 0 -1.365231 8.319781 4.372559 15 6 0 -1.374106 7.104624 3.433874 16 6 0 -1.499560 7.859581 5.800734 17 6 0 -2.209299 7.235765 8.040863 18 6 0 -0.891048 7.006981 7.765508 19 6 0 2.997786 4.743447 11.268000 20 6 0 0.109544 6.428574 8.681423 21 6 0 -0.108422 6.398028 10.064287 22 6 0 0.832812 5.843020 10.916306 23 6 0 2.017377 5.315454 10.389364 24 6 0 2.251038 5.348142 9.010234 25 6 0 1.300325 5.901984 8.167194 26 6 0 0.063045 9.652184 2.751836 27 6 0 1.188613 9.324846 1.997841 28 6 0 1.314182 9.798792 0.702212 29 6 0 0.354165 10.599444 0.106078 30 6 0 -0.774419 10.932137 0.846894 31 6 0 -0.898401 10.457625 2.141424 32 1 0 4.043101 11.818773 5.970550 33 1 0 0.791202 12.526683 3.469944 34 1 0 0.903481 7.945427 5.320825 35 1 0 -2.219669 8.957556 4.136231 36 1 0 -2.757837 7.022222 8.946091 37 1 0 -1.011508 6.825187 10.486033 38 1 0 0.658257 5.824858 11.985862 39 1 0 3.169601 4.939470 8.604962 40 1 0 1.475017 5.923554 7.098018 41 1 0 1.961659 8.704586 2.430983 42 1 0 0.486822 10.952742 -0.909215 43 1 0 -1.557525 11.555488 0.432291 44 1 0 -0.946463 11.045048 4.901375 45 1 0 -0.209675 10.061764 6.178053 46 1 0 -0.495220 6.482294 3.615039 47 1 0 -2.270963 6.503643 3.600224 48 1 0 -1.365257 7.427054 2.390309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904767 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648875 4.244153 4.790153 0.000000 5 N 5.472182 3.864859 5.515114 2.844092 0.000000 6 N 5.994979 5.174384 6.090169 3.092158 1.352376 7 N 7.660868 5.272327 5.430576 4.465889 2.190570 8 N 2.553166 5.243652 7.420837 2.763868 4.376452 9 N 9.348777 12.642751 13.124563 8.979275 10.106312 10 C 7.270098 5.812424 5.994959 4.048874 2.083856 11 C 6.606874 3.967994 5.093440 3.781738 1.344112 12 C 4.096403 3.020746 5.802690 2.419223 1.447752 13 C 4.035557 2.883904 4.879541 1.404578 2.488656 14 C 2.848971 2.997880 5.891270 2.441395 3.846333 15 C 3.717708 3.808733 5.631644 2.954248 5.045784 16 C 1.733180 4.215365 7.178849 2.944101 4.280486 17 C 1.717968 6.319056 9.539025 4.984785 5.940542 18 C 2.539573 6.326984 8.790085 4.077333 5.343995 19 C 8.191498 11.531699 12.231690 7.950333 9.115250 20 C 3.986026 7.607239 9.481491 4.743961 6.036818 21 C 4.704245 8.680124 10.819315 6.053693 7.005888 22 C 6.078563 9.902277 11.609786 6.934467 7.904421 23 C 6.760533 10.171893 11.194804 6.736221 7.952387 24 C 6.292494 9.279574 9.908102 5.590499 7.113534 25 C 4.975472 7.967010 8.980299 4.462137 6.107201 26 C 5.265366 2.373804 3.622845 2.358977 2.975717 27 C 6.429426 3.622342 2.346947 2.646525 3.596628 28 C 7.599837 4.074697 1.344997 4.030775 4.595662 29 C 7.843841 3.614723 2.351662 4.944459 5.068244 30 C 6.924220 2.342225 3.608281 4.796058 4.646151 31 C 5.600331 1.354547 4.065421 3.685213 3.637082 32 H 8.071106 6.887217 6.619677 4.774897 3.125461 33 H 6.764350 3.341492 4.901052 4.262468 2.133118 34 H 4.125932 4.781533 5.735883 0.974339 3.240851 35 H 2.849035 2.275650 6.231002 3.357537 4.114446 36 H 2.453817 7.229866 10.617895 6.047317 6.865786 37 H 4.432302 8.684403 11.342551 6.555083 7.252260 38 H 6.777208 10.756624 12.648903 7.951257 8.742050 39 H 7.114942 9.724603 9.752570 5.779591 7.445621 40 H 4.914984 7.361368 7.988405 3.627090 5.631669 41 H 6.571577 4.511156 2.587010 2.248024 3.719225 42 H 8.878007 4.500828 2.596706 5.987907 6.030123 43 H 7.363699 2.555126 4.506594 5.765475 5.379490 44 H 4.130228 2.333372 6.147290 3.360639 2.075294 45 H 3.542394 3.868256 6.737207 2.708954 2.046092 46 H 4.208201 4.652083 5.516932 2.616567 5.170742 47 H 3.467196 4.384281 6.609455 3.938747 5.954791 48 H 4.613290 3.474299 4.914474 3.348681 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474963 6.433537 0.000000 9 N 9.131117 11.230666 7.624180 0.000000 10 C 1.320067 1.359437 5.761598 9.920896 0.000000 11 C 2.203360 1.321601 5.650875 11.285757 2.088324 12 C 2.438499 3.602091 3.345684 9.962233 3.475263 13 C 3.300249 4.376344 2.955469 9.966896 4.273110 14 C 4.630821 5.868313 2.474251 10.036390 5.727115 15 C 5.748489 6.879059 3.182185 10.375031 6.761500 16 C 4.758325 6.437564 1.302995 8.884965 6.017189 17 C 6.085891 8.072787 2.305154 7.760256 7.403939 18 C 5.283136 7.386482 1.379654 6.861987 6.590395 19 C 8.209053 10.364312 6.481939 1.159880 9.083846 20 C 5.648107 7.875433 2.463315 5.387405 6.879449 21 C 6.533277 8.783987 3.726329 4.831220 7.726689 22 C 7.240650 9.496137 4.871020 3.508737 8.328590 23 C 7.164464 9.380541 5.079469 2.595287 8.158303 24 C 6.364793 8.532811 4.247537 3.509174 7.356439 25 C 5.555571 7.741319 2.868494 4.831924 6.676632 26 C 3.991717 4.275308 4.420381 11.307531 4.588489 27 C 4.331341 4.332015 5.187063 11.480842 4.663724 28 C 5.392745 4.860938 6.538111 12.795218 5.473921 29 C 6.086608 5.317318 7.208609 13.880505 6.150978 30 C 5.850766 5.267309 6.681814 13.746673 6.093878 31 C 4.871810 4.764807 5.351198 12.525495 5.361275 32 H 2.099333 2.151402 6.395928 9.642124 1.080850 33 H 3.231524 2.148821 6.124533 12.221672 3.147901 34 H 3.268760 5.018996 1.925027 8.128761 4.392299 35 H 5.106486 6.100378 3.316503 10.930581 6.141482 36 H 6.957771 8.970593 3.347953 7.718755 8.264946 37 H 6.898767 9.103328 4.065835 5.634891 8.117179 38 H 8.059142 10.298299 5.827808 3.491496 9.117092 39 H 6.625660 8.681296 4.887634 3.492213 7.495464 40 H 5.167575 7.238897 2.525565 5.645400 6.259227 41 H 4.124525 4.412963 4.937208 10.679668 4.471812 42 H 7.022539 6.023924 8.283301 14.882929 6.958454 43 H 6.649895 5.944081 7.440707 14.656578 6.867160 44 H 3.262957 3.968433 4.036672 10.874882 4.124995 45 H 2.523238 4.196271 2.737832 9.113306 3.756681 46 H 5.645651 6.911311 3.002027 9.651244 6.644029 47 H 6.656628 7.875633 3.486528 10.576425 7.732691 48 H 6.074300 6.860935 4.184693 11.331215 6.938520 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553547 0.000000 14 C 4.760472 2.549199 1.563820 0.000000 15 C 5.839394 3.921311 2.560318 1.535518 0.000000 16 C 5.443264 2.968090 2.521186 1.506490 2.487514 17 C 7.221029 4.774961 4.810118 3.917141 4.683919 18 C 6.669098 4.355398 4.256066 3.668841 4.359579 19 C 10.331769 8.891814 8.888473 8.909163 9.276967 20 C 7.373632 5.318902 5.260986 4.931322 5.495001 21 C 8.342029 6.338721 6.491645 6.137465 6.787018 22 C 9.213106 7.410277 7.553644 7.333919 7.902463 23 C 9.216936 7.603651 7.587297 7.527946 7.942426 24 C 8.350178 6.780063 6.569406 6.589087 6.879148 25 C 7.385849 5.594936 5.321924 5.229741 5.568056 26 C 3.218355 2.512436 1.526216 2.538112 3.003438 27 C 3.606834 3.567887 2.533199 3.629265 3.682269 28 C 4.238068 4.702643 3.806463 4.778930 4.684806 29 C 4.539323 5.064514 4.351075 5.133814 5.125906 30 C 4.231255 4.383473 3.849078 4.427615 4.658535 31 C 3.574311 3.107888 2.562984 3.125103 3.624822 32 H 3.132000 4.461949 5.200787 6.636760 7.616040 33 H 1.080474 2.854689 3.539717 4.812790 5.838543 34 H 4.377390 2.655995 1.924540 2.487249 3.074888 35 H 4.871913 2.749843 2.166452 1.092095 2.154446 36 H 8.144874 5.732926 5.869130 4.953807 5.683840 37 H 8.579852 6.488049 6.780942 6.303451 7.067002 38 H 10.040596 8.262509 8.509979 8.263264 8.882837 39 H 8.604082 7.243340 6.914115 7.064307 7.216184 40 H 6.853741 5.129655 4.619163 4.608366 4.789403 41 H 3.914883 3.808125 2.725534 3.871175 3.833144 42 H 5.362782 6.109103 5.433931 6.185445 6.093725 43 H 4.885511 5.066541 4.698368 5.102204 5.371530 44 H 2.733046 1.090353 2.190387 2.807506 4.226509 45 H 3.308898 1.090306 2.180507 2.762177 4.198940 46 H 6.024496 4.220776 2.782027 2.169589 1.092042 47 H 6.795271 4.715255 3.510883 2.171453 1.092338 48 H 5.800466 4.242324 2.824929 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034754 2.503541 3.719555 1.400270 22 C 5.972902 4.411616 3.775451 2.453541 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538519 4.939373 3.764810 2.453731 2.421042 25 C 4.155921 3.756646 2.486863 3.720024 1.399889 26 C 3.866644 6.243111 5.748417 10.258336 6.749358 27 C 4.882138 7.240730 6.554652 10.497532 7.363631 28 C 6.137801 8.534624 7.908691 11.833297 8.745132 29 C 6.585761 8.991468 8.551211 12.879050 9.539001 30 C 5.874262 8.214331 7.955354 12.693654 9.079830 31 C 4.527888 6.848519 6.598281 11.451047 7.747309 32 H 6.813599 8.023881 7.121871 8.900332 7.202497 33 H 5.697545 7.608556 7.193674 11.236435 8.050535 34 H 2.451997 4.194237 3.174506 7.071610 3.771578 35 H 2.120065 4.267413 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208825 6.611451 2.940126 37 H 4.822883 2.753568 2.729252 4.584709 2.161175 38 H 6.859452 5.077062 4.648565 2.675476 3.403656 39 H 6.179952 5.875691 4.633374 2.675765 3.404001 40 H 3.778789 4.023063 2.686563 4.593499 2.150984 41 H 4.904008 7.143184 6.283069 9.739459 6.904967 42 H 7.650933 10.059268 9.629038 13.897656 10.610880 43 H 6.517919 8.773550 8.655009 13.585557 9.854570 44 H 3.355884 5.095269 4.950990 9.787808 6.059352 45 H 2.579880 3.931263 3.509413 8.029936 4.423668 46 H 2.771800 4.805590 4.202186 8.590255 5.102634 47 H 2.697383 4.501009 4.416684 9.468515 5.611687 48 H 3.440366 5.716447 5.412403 10.249453 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042171 8.997694 7.904406 6.702311 27 C 8.678486 9.580643 9.337009 8.131210 7.056160 28 C 10.061682 10.963921 10.697463 9.471494 8.420883 29 C 10.818124 11.820055 11.680445 10.509914 9.377790 30 C 10.293786 11.396287 11.419282 10.342848 9.121064 31 C 8.937346 10.064305 10.147522 9.121750 7.867539 32 H 7.961050 8.395004 8.119276 7.370227 6.881604 33 H 9.047381 10.006068 10.068948 9.184628 8.136954 34 H 5.091053 5.977835 5.817870 4.708878 3.526324 35 H 6.793408 8.061476 8.385651 7.534652 6.162430 36 H 2.942683 4.262045 5.272454 5.281618 4.281389 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238494 9.025717 8.650154 7.391617 6.418416 42 H 11.896112 12.886890 12.719258 11.529070 10.418885 43 H 11.021554 12.176230 12.282559 11.252439 9.997907 44 H 6.996625 8.149007 8.469393 7.717608 6.493438 45 H 5.341913 6.429279 6.724758 6.024499 4.851861 46 H 6.461387 7.448546 7.318889 6.159250 4.927764 47 H 6.817027 7.974641 8.117516 7.145059 5.828662 48 H 7.844009 8.946134 8.937895 7.824505 6.542444 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825259 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390394 0.000000 31 C 1.394889 2.378956 2.720462 2.394091 1.384320 32 H 5.558334 5.490919 6.267592 7.034702 7.088474 33 H 3.051006 3.546376 3.921127 3.901390 3.445887 34 H 3.196727 3.609200 4.993518 5.877001 5.634878 35 H 2.758594 4.040297 4.998827 5.055943 4.099690 36 H 7.296771 8.315932 9.604801 10.031296 9.209689 37 H 8.304480 9.118017 10.486864 11.128951 10.480279 38 H 10.013488 10.596780 11.980949 12.806967 12.337482 39 H 8.131387 8.173731 9.460922 10.592120 10.566691 40 H 5.897936 6.136988 7.479951 8.485722 8.320001 41 H 2.146072 1.081635 2.145964 3.402897 3.867485 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753124 3.993514 4.929162 4.988493 4.059700 45 H 3.461372 4.469052 5.690002 6.121755 5.431182 46 H 3.332414 3.678414 4.770498 5.475874 5.248017 47 H 4.010070 4.742940 5.666546 5.989653 5.425130 48 H 2.668698 3.205916 3.956539 4.270618 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983408 4.162813 0.000000 34 H 4.434694 5.028137 4.942295 0.000000 35 H 2.824042 7.125558 4.716774 3.490235 0.000000 36 H 7.846208 8.838185 8.537152 5.234511 5.212474 37 H 9.101642 8.418704 9.218586 5.621521 6.806367 38 H 10.990845 9.141563 10.837574 6.998547 8.928211 39 H 9.422101 7.418082 9.465252 4.995661 8.072100 40 H 7.124516 6.528388 7.565173 2.751915 5.623882 41 H 3.367036 5.153552 4.130114 3.169740 4.522761 42 H 3.386796 7.792836 4.663364 6.930437 6.063200 43 H 2.135623 7.880904 3.960691 6.556437 4.572402 44 H 2.822180 5.161157 2.695129 3.633990 2.562054 45 H 4.114051 4.606110 3.796240 2.540244 3.070568 46 H 4.258797 7.390724 6.181471 2.647042 3.061419 47 H 4.432381 8.586994 6.758021 3.887969 2.512295 48 H 3.076403 7.832986 5.641112 3.742167 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726901 2.457287 0.000000 39 H 6.291959 4.957422 4.303631 0.000000 40 H 4.747578 4.298185 4.956597 2.472027 0.000000 41 H 8.218919 8.789522 10.064164 7.331660 5.454556 42 H 11.095218 12.212018 13.878314 11.570493 9.507105 43 H 9.719878 11.124370 13.085672 11.528658 9.238339 44 H 5.985309 6.999990 8.945136 8.242367 6.076060 45 H 4.836732 5.447666 7.241224 6.599037 4.561722 46 H 5.816448 6.898890 8.475459 6.380482 4.040441 47 H 5.392982 7.007423 8.908423 7.556042 5.157851 48 H 6.714272 8.125770 9.936613 8.085476 5.700017 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985464 4.539456 0.000000 45 H 4.538409 7.176929 6.087831 1.771894 0.000000 46 H 3.518072 6.435697 6.082407 4.762037 4.411710 47 H 4.911859 6.909045 6.005492 4.906287 4.853281 48 H 3.564002 5.171802 4.573266 4.423880 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4655942795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4231375791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3659 3589. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 0.000002071 0.000001368 2 9 0.000000204 0.000001946 0.000001339 3 9 -0.000001964 -0.000000478 -0.000000466 4 8 -0.000000816 0.000000277 -0.000001260 5 7 0.000001407 -0.000000910 0.000000473 6 7 0.000001330 -0.000001362 -0.000000760 7 7 0.000001921 -0.000001176 -0.000000088 8 7 -0.000000043 0.000000237 0.000000307 9 7 -0.000000052 -0.000003176 -0.000001884 10 6 0.000002188 -0.000001688 -0.000000993 11 6 0.000002312 -0.000000350 -0.000000279 12 6 0.000001484 0.000000962 0.000000562 13 6 0.000000385 -0.000000344 0.000000657 14 6 -0.000000502 0.000001234 0.000000488 15 6 -0.000001723 0.000001050 0.000000396 16 6 -0.000000780 0.000001148 0.000000514 17 6 0.000000413 0.000001193 0.000000885 18 6 -0.000000132 0.000000499 0.000000399 19 6 -0.000000095 -0.000002320 -0.000001699 20 6 -0.000000026 -0.000000309 -0.000000234 21 6 0.000000611 -0.000000335 -0.000000082 22 6 0.000000339 -0.000000961 -0.000000560 23 6 0.000000069 -0.000001851 -0.000001084 24 6 -0.000000619 -0.000001733 -0.000001274 25 6 -0.000000715 -0.000000959 -0.000000659 26 6 -0.000000285 0.000000517 0.000000242 27 6 -0.000001228 -0.000000060 0.000000112 28 6 -0.000000506 -0.000000095 -0.000000894 29 6 -0.000000925 0.000000678 0.000000589 30 6 -0.000000486 0.000001348 0.000000855 31 6 0.000000169 0.000001187 0.000000546 32 1 0.000002243 -0.000002498 -0.000001006 33 1 0.000001682 -0.000000094 0.000000346 34 1 -0.000000611 -0.000000492 -0.000000059 35 1 -0.000000161 0.000001827 0.000001070 36 1 0.000000361 0.000001520 0.000001010 37 1 0.000000931 0.000000244 0.000000298 38 1 0.000000941 -0.000001071 -0.000000510 39 1 -0.000001037 -0.000002244 -0.000001595 40 1 -0.000001005 -0.000000962 -0.000000840 41 1 -0.000001062 -0.000000729 -0.000000540 42 1 -0.000000940 0.000000742 0.000000189 43 1 -0.000000069 0.000001876 0.000001186 44 1 0.000001353 0.000000929 0.000000989 45 1 0.000001222 0.000000218 0.000000451 46 1 -0.000002081 0.000000898 0.000000103 47 1 -0.000002021 0.000001967 0.000000817 48 1 -0.000001940 0.000001631 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000815 RMS 0.000000136 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= 9.09D-12 DEPred=-1.76D-11 R=-5.17D-01 Trust test=-5.17D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00298 0.00340 0.00517 0.00688 Eigenvalues --- 0.00887 0.01109 0.01339 0.01614 0.01791 Eigenvalues --- 0.01916 0.01946 0.02001 0.02103 0.02141 Eigenvalues --- 0.02154 0.02170 0.02177 0.02204 0.02213 Eigenvalues --- 0.02221 0.02226 0.02238 0.02244 0.02260 Eigenvalues --- 0.02274 0.02300 0.02349 0.02418 0.02486 Eigenvalues --- 0.02795 0.02850 0.03599 0.04298 0.04485 Eigenvalues --- 0.04687 0.04892 0.05388 0.05550 0.05607 Eigenvalues --- 0.05723 0.06399 0.06515 0.06715 0.07197 Eigenvalues --- 0.07780 0.07903 0.08453 0.09530 0.10878 Eigenvalues --- 0.13497 0.15591 0.15794 0.15976 0.15991 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16087 0.16303 0.17293 0.18477 Eigenvalues --- 0.19333 0.20016 0.21413 0.22008 0.22107 Eigenvalues --- 0.22899 0.23079 0.23509 0.23614 0.24003 Eigenvalues --- 0.24258 0.24721 0.24853 0.24981 0.25065 Eigenvalues --- 0.25491 0.25726 0.25881 0.26664 0.27474 Eigenvalues --- 0.28116 0.28705 0.29312 0.29953 0.30469 Eigenvalues --- 0.31624 0.32752 0.34261 0.34514 0.34618 Eigenvalues --- 0.34672 0.34784 0.34905 0.35093 0.35311 Eigenvalues --- 0.35432 0.35506 0.35517 0.35570 0.35619 Eigenvalues --- 0.35753 0.35892 0.35941 0.36116 0.36508 Eigenvalues --- 0.38721 0.40160 0.41264 0.42187 0.42629 Eigenvalues --- 0.43165 0.43733 0.45282 0.45842 0.46621 Eigenvalues --- 0.46777 0.47082 0.47155 0.47447 0.47817 Eigenvalues --- 0.48231 0.48339 0.49635 0.50825 0.52380 Eigenvalues --- 0.53187 0.53655 0.53851 0.55968 0.59739 Eigenvalues --- 0.63729 0.67758 1.27639 Eigenvalue 1 is 1.04D-05 Eigenvector: D18 D13 D19 D17 D12 1 -0.29513 0.27615 -0.26814 -0.23115 0.22519 D9 D62 D60 D61 D59 1 -0.21305 -0.18539 -0.17288 -0.15696 -0.15306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.07574878D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.29032 0.14068 0.16566 0.26798 0.13537 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.320740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.928102 6.677754 2 9 0 -2.006111 10.812590 2.835532 3 9 0 2.413137 9.468145 0.000800 4 8 0 1.073014 8.393340 4.472312 5 7 0 1.116976 11.170542 5.083935 6 7 0 2.152761 10.907473 5.912707 7 7 0 2.697690 12.553215 4.460918 8 7 0 -0.511528 7.358144 6.486407 9 7 0 3.789894 4.281063 11.977987 10 6 0 3.071451 11.761164 5.500642 11 6 0 1.461973 12.147033 4.227150 12 6 0 -0.104814 10.396329 5.145662 13 6 0 -0.064341 9.169082 4.193959 14 6 0 -1.365231 8.319774 4.372555 15 6 0 -1.374101 7.104618 3.433869 16 6 0 -1.499562 7.859576 5.800730 17 6 0 -2.209298 7.235771 8.040863 18 6 0 -0.891049 7.006981 7.765506 19 6 0 2.997785 4.743453 11.268001 20 6 0 0.109543 6.428576 8.681422 21 6 0 -0.108419 6.398041 10.064288 22 6 0 0.832815 5.843034 10.916307 23 6 0 2.017376 5.315459 10.389365 24 6 0 2.251033 5.348136 9.010233 25 6 0 1.300320 5.901976 8.167193 26 6 0 0.063044 9.652184 2.751835 27 6 0 1.188611 9.324846 1.997839 28 6 0 1.314180 9.798796 0.702211 29 6 0 0.354164 10.599453 0.106081 30 6 0 -0.774419 10.932145 0.846899 31 6 0 -0.898401 10.457627 2.141427 32 1 0 4.043100 11.818774 5.970553 33 1 0 0.791197 12.526685 3.469953 34 1 0 0.903480 7.945417 5.320816 35 1 0 -2.219670 8.957547 4.136224 36 1 0 -2.757835 7.022232 8.946093 37 1 0 -1.011501 6.825208 10.486033 38 1 0 0.658264 5.824880 11.985863 39 1 0 3.169593 4.939458 8.604961 40 1 0 1.475009 5.923539 7.098016 41 1 0 1.961656 8.704584 2.430978 42 1 0 0.486821 10.952755 -0.909211 43 1 0 -1.557524 11.555498 0.432299 44 1 0 -0.946462 11.045039 4.901382 45 1 0 -0.209669 10.061754 6.178054 46 1 0 -0.495214 6.482290 3.615037 47 1 0 -2.270956 6.503634 3.600215 48 1 0 -1.365248 7.427049 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904761 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648876 4.244153 4.790151 0.000000 5 N 5.472176 3.864857 5.515111 2.844093 0.000000 6 N 5.994976 5.174382 6.090165 3.092161 1.352376 7 N 7.660861 5.272324 5.430587 4.465900 2.190570 8 N 2.553165 5.243650 7.420840 2.763872 4.376452 9 N 9.348776 12.642745 13.124568 8.979277 10.106303 10 C 7.270094 5.812422 5.994963 4.048883 2.083856 11 C 6.606867 3.967991 5.093446 3.781746 1.344112 12 C 4.096396 3.020746 5.802690 2.419224 1.447752 13 C 4.035554 2.883905 4.879541 1.404576 2.488655 14 C 2.848972 2.997882 5.891270 2.441394 3.846334 15 C 3.717716 3.808740 5.631641 2.954241 5.045782 16 C 1.733180 4.215363 7.178850 2.944104 4.280486 17 C 1.717969 6.319050 9.539026 4.984787 5.940534 18 C 2.539572 6.326979 8.790087 4.077335 5.343989 19 C 8.191497 11.531693 12.231694 7.950334 9.115239 20 C 3.986025 7.607234 9.481494 4.743964 6.036810 21 C 4.704244 8.680115 10.819314 6.053693 7.005873 22 C 6.078562 9.902268 11.609786 6.934467 7.904407 23 C 6.760532 10.171887 11.194807 6.736222 7.952377 24 C 6.292494 9.279572 9.908109 5.590503 7.113530 25 C 4.975472 7.967009 8.980306 4.462142 6.107199 26 C 5.265364 2.373805 3.622844 2.358976 2.975714 27 C 6.429425 3.622342 2.346947 2.646523 3.596625 28 C 7.599836 4.074698 1.344996 4.030773 4.595659 29 C 7.843838 3.614723 2.351661 4.944456 5.068240 30 C 6.924216 2.342225 3.608281 4.796056 4.646147 31 C 5.600327 1.354548 4.065421 3.685211 3.637079 32 H 8.071103 6.887215 6.619682 4.774907 3.125460 33 H 6.764340 3.341488 4.901059 4.262474 2.133118 34 H 4.125934 4.781532 5.735881 0.974339 3.240852 35 H 2.849036 2.275652 6.230998 3.357537 4.114451 36 H 2.453817 7.229859 10.617896 6.047319 6.865777 37 H 4.432301 8.684390 11.342547 6.555081 7.252241 38 H 6.777208 10.756613 12.648901 7.951256 8.742032 39 H 7.114942 9.724604 9.752580 5.779597 7.445621 40 H 4.914984 7.361371 7.988416 3.627098 5.631674 41 H 6.571576 4.511156 2.587011 2.248021 3.719222 42 H 8.878005 4.500828 2.596705 5.987905 6.030118 43 H 7.363695 2.555126 4.506593 5.765473 5.379485 44 H 4.130216 2.333372 6.147292 3.360639 2.075295 45 H 3.542389 3.868258 6.737206 2.708955 2.046092 46 H 4.208209 4.652090 5.516932 2.616557 5.170737 47 H 3.467210 4.384288 6.609451 3.938741 5.954790 48 H 4.613298 3.474309 4.914468 3.348671 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474965 6.433541 0.000000 9 N 9.131108 11.230661 7.624179 0.000000 10 C 1.320067 1.359437 5.761602 9.920891 0.000000 11 C 2.203360 1.321600 5.650877 11.285751 2.088324 12 C 2.438498 3.602091 3.345681 9.962223 3.475262 13 C 3.300249 4.376350 2.955468 9.966893 4.273114 14 C 4.630823 5.868318 2.474250 10.036389 5.727120 15 C 5.748487 6.879064 3.182184 10.375031 6.761502 16 C 4.758328 6.437567 1.302996 8.884965 6.017193 17 C 6.085886 8.072779 2.305154 7.760254 7.403933 18 C 5.283132 7.386478 1.379654 6.861986 6.590392 19 C 8.209043 10.364305 6.481939 1.159880 9.083839 20 C 5.648101 7.875429 2.463315 5.387405 6.879445 21 C 6.533263 8.783972 3.726329 4.831220 7.726676 22 C 7.240636 9.496122 4.871019 3.508736 8.328576 23 C 7.164455 9.380535 5.079468 2.595287 8.158296 24 C 6.364790 8.532815 4.247537 3.509174 7.356442 25 C 5.555571 7.741324 2.868494 4.831924 6.676637 26 C 3.991714 4.275314 4.420382 11.307530 4.588492 27 C 4.331338 4.332026 5.187064 11.480844 4.663729 28 C 5.392741 4.860947 6.538113 12.795221 5.473923 29 C 6.086603 5.317321 7.208610 13.880506 6.150976 30 C 5.850761 5.267309 6.681814 13.746671 6.093876 31 C 4.871807 4.764808 5.351198 12.525493 5.361274 32 H 2.099333 2.151402 6.395933 9.642119 1.080850 33 H 3.231524 2.148821 6.124533 12.221665 3.147901 34 H 3.268764 5.019006 1.925030 8.128764 4.392307 35 H 5.106492 6.100384 3.316504 10.930581 6.141488 36 H 6.957764 8.970581 3.347953 7.718753 8.264938 37 H 6.898750 9.103306 4.065834 5.634891 8.117160 38 H 8.059125 10.298279 5.827807 3.491495 9.117074 39 H 6.625661 8.681307 4.887634 3.492214 7.495472 40 H 5.167583 7.238912 2.525566 5.645400 6.259241 41 H 4.124522 4.412977 4.937210 10.679671 4.471819 42 H 7.022533 6.023927 8.283302 14.882931 6.958452 43 H 6.649890 5.944078 7.440707 14.656576 6.867155 44 H 3.262956 3.968431 4.036666 10.874869 4.124994 45 H 2.523237 4.196269 2.737829 9.113293 3.756678 46 H 5.645645 6.911316 3.002024 9.651242 6.644029 47 H 6.656628 7.875639 3.486528 10.576426 7.732694 48 H 6.074296 6.860940 4.184692 11.331213 6.938520 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346480 1.553548 0.000000 14 C 4.760476 2.549201 1.563821 0.000000 15 C 5.839397 3.921312 2.560316 1.535518 0.000000 16 C 5.443265 2.968089 2.521186 1.506490 2.487516 17 C 7.221021 4.774952 4.810115 3.917142 4.683925 18 C 6.669093 4.355390 4.256063 3.668841 4.359582 19 C 10.331761 8.891803 8.888469 8.909162 9.276967 20 C 7.373626 5.318892 5.260983 4.931322 5.495002 21 C 8.342014 6.338706 6.491639 6.137464 6.787021 22 C 9.213091 7.410262 7.553638 7.333917 7.902465 23 C 9.216928 7.603640 7.587293 7.527944 7.942426 24 C 8.350179 6.780057 6.569405 6.589087 6.879147 25 C 7.385851 5.594931 5.321924 5.229741 5.568054 26 C 3.218359 2.512436 1.526216 2.538113 3.003439 27 C 3.606840 3.567887 2.533199 3.629264 3.682267 28 C 4.238073 4.702643 3.806464 4.778930 4.684806 29 C 4.539324 5.064514 4.351075 5.133814 5.125909 30 C 4.231253 4.383473 3.849079 4.427616 4.658539 31 C 3.574311 3.107888 2.562985 3.125104 3.624827 32 H 3.132000 4.461949 5.200791 6.636765 7.616042 33 H 1.080474 2.854690 3.539721 4.812792 5.838546 34 H 4.377396 2.655995 1.924537 2.487247 3.074880 35 H 4.871918 2.749850 2.166454 1.092095 2.154446 36 H 8.144863 5.732916 5.869127 4.953808 5.683848 37 H 8.579832 6.488031 6.780933 6.303449 7.067006 38 H 10.040577 8.262492 8.509972 8.263262 8.882840 39 H 8.604088 7.243337 6.914116 7.064308 7.216181 40 H 6.853752 5.129656 4.619166 4.608367 4.789399 41 H 3.914891 3.808124 2.725532 3.871173 3.833139 42 H 5.362782 6.109102 5.433931 6.185445 6.093728 43 H 4.885507 5.066541 4.698368 5.102206 5.371536 44 H 2.733045 1.090353 2.190387 2.807506 4.226510 45 H 3.308897 1.090306 2.180508 2.762181 4.198941 46 H 6.024498 4.220773 2.782024 2.169588 1.092042 47 H 6.795275 4.715257 3.510882 2.171454 1.092338 48 H 5.800469 4.242325 2.824927 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474667 4.227525 0.000000 21 C 4.716915 3.034754 2.503541 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453541 2.420886 23 C 6.316403 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155921 3.756646 2.486863 3.720024 1.399889 26 C 3.866644 6.243109 5.748416 10.258334 6.749357 27 C 4.882138 7.240730 6.554653 10.497532 7.363631 28 C 6.137802 8.534625 7.908692 11.833298 8.745133 29 C 6.585761 8.991466 8.551210 12.879050 9.539001 30 C 5.874262 8.214328 7.955352 12.693652 9.079828 31 C 4.527887 6.848515 6.598278 11.451044 7.747306 32 H 6.813604 8.023876 7.121870 8.900326 7.202494 33 H 5.697544 7.608545 7.193667 11.236426 8.050528 34 H 2.451999 4.194240 3.174509 7.071612 3.771580 35 H 2.120065 4.267415 4.329160 9.789927 5.699101 36 H 3.489657 1.079783 2.208825 6.611449 2.940126 37 H 4.822881 2.753568 2.729252 4.584709 2.161175 38 H 6.859452 5.077061 4.648565 2.675476 3.403656 39 H 6.179953 5.875690 4.633374 2.675765 3.404002 40 H 3.778791 4.023063 2.686563 4.593498 2.150985 41 H 4.904008 7.143185 6.283070 9.739461 6.904968 42 H 7.650933 10.059267 9.629037 13.897656 10.610880 43 H 6.517918 8.773546 8.655005 13.585553 9.854567 44 H 3.355879 5.095255 4.950978 9.787794 6.059339 45 H 2.579881 3.931254 3.509404 8.029921 4.423656 46 H 2.771801 4.805596 4.202187 8.590253 5.102634 47 H 2.697386 4.501020 4.416690 9.468517 5.611691 48 H 3.440367 5.716453 5.412404 10.249451 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386114 0.000000 26 C 8.005673 9.042166 8.997691 7.904408 6.702314 27 C 8.678483 9.580641 9.337010 8.131214 7.056164 28 C 10.061680 10.963919 10.697465 9.471499 8.420888 29 C 10.818120 11.820051 11.680445 10.509917 9.377794 30 C 10.293780 11.396281 11.419279 10.342849 9.121066 31 C 8.937339 10.064298 10.147518 9.121750 7.867540 32 H 7.961037 8.394991 8.119271 7.370231 6.881611 33 H 9.047366 10.006053 10.068940 9.184627 8.136955 34 H 5.091054 5.977836 5.817871 4.708881 3.526328 35 H 6.793408 8.061475 8.385650 7.534653 6.162431 36 H 2.942683 4.262044 5.272452 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873481 3.402043 38 H 2.146805 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408710 2.157099 1.083982 2.147619 40 H 3.395757 3.872756 3.390708 2.142400 1.083569 41 H 8.238493 9.025716 8.650155 7.391622 6.418421 42 H 11.896108 12.886886 12.719257 11.529074 10.418889 43 H 11.021546 12.176223 12.282555 11.252440 9.997909 44 H 6.996606 8.148988 8.469379 7.717599 6.493431 45 H 5.341896 6.429262 6.724744 6.024490 4.851854 46 H 6.461388 7.448547 7.318887 6.159246 4.927761 47 H 6.817034 7.974647 8.117519 7.145058 5.828661 48 H 7.844011 8.946134 8.937893 7.824502 6.542442 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558337 5.490924 6.267595 7.034702 7.088472 33 H 3.051009 3.546383 3.921133 3.901391 3.445885 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040295 4.998824 5.055940 4.099688 36 H 7.296769 8.315931 9.604802 10.031294 9.209685 37 H 8.304472 9.118011 10.486858 11.128943 10.480269 38 H 10.013482 10.596776 11.980945 12.806961 12.337474 39 H 8.131391 8.173738 9.460930 10.592127 10.566696 40 H 5.897942 6.136996 7.479960 8.485730 8.320007 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993515 4.929164 4.988495 4.059701 45 H 3.461372 4.469052 5.690002 6.121755 5.431182 46 H 3.332416 3.678413 4.770501 5.475879 5.248024 47 H 4.010071 4.742937 5.666544 5.989654 5.425133 48 H 2.668698 3.205910 3.956536 4.270620 3.875161 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983408 4.162813 0.000000 34 H 4.434692 5.028147 4.942299 0.000000 35 H 2.824041 7.125565 4.716776 3.490234 0.000000 36 H 7.846204 8.838177 8.537139 5.234514 5.212476 37 H 9.101632 8.418685 9.218565 5.621520 6.806366 38 H 10.990836 9.141544 10.837554 6.998547 8.928210 39 H 9.422104 7.418093 9.465257 4.995665 8.072101 40 H 7.124521 6.528404 7.565182 2.751922 5.623883 41 H 3.367036 5.153560 4.130121 3.169737 4.522758 42 H 3.386796 7.792834 4.663365 6.930434 6.063197 43 H 2.135623 7.880899 3.960687 6.556435 4.572401 44 H 2.822182 5.161155 2.695129 3.633988 2.562059 45 H 4.114052 4.606107 3.796239 2.540244 3.070578 46 H 4.258802 7.390725 6.181473 2.647030 3.061418 47 H 4.432384 8.586997 6.758024 3.887963 2.512294 48 H 3.076409 7.832986 5.641116 3.742157 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726901 2.457288 0.000000 39 H 6.291958 4.957423 4.303632 0.000000 40 H 4.747577 4.298186 4.956598 2.472027 0.000000 41 H 8.218919 8.789518 10.064162 7.331668 5.454565 42 H 11.095216 12.212010 13.878308 11.570500 9.507113 43 H 9.719874 11.124359 13.085662 11.528662 9.238344 44 H 5.985294 6.999967 8.945115 8.242362 6.076058 45 H 4.836722 5.447646 7.241205 6.599030 4.561720 46 H 5.816455 6.898893 8.475460 6.380477 4.040435 47 H 5.392996 7.007434 8.908431 7.556038 5.157846 48 H 6.714280 8.125773 9.936615 8.085472 5.700013 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985466 4.539457 0.000000 45 H 4.538407 7.176929 6.087832 1.771894 0.000000 46 H 3.518067 6.435703 6.082415 4.762036 4.411706 47 H 4.911853 6.909047 6.005498 4.906289 4.853285 48 H 3.563992 5.171804 4.573275 4.423884 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4657605061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4233038067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3652 3548. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3652 3548. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000054 0.000001900 0.000001357 2 9 0.000000368 0.000001844 0.000001247 3 9 -0.000001492 -0.000000624 -0.000000762 4 8 -0.000000417 -0.000000020 -0.000000603 5 7 0.000001126 -0.000000344 0.000000241 6 7 0.000001408 -0.000000910 -0.000000453 7 7 0.000002550 -0.000001339 -0.000000453 8 7 -0.000000219 0.000000560 -0.000000107 9 7 0.000000128 -0.000003130 -0.000001854 10 6 0.000002291 -0.000001810 -0.000000780 11 6 0.000001687 -0.000000905 0.000000017 12 6 0.000001576 0.000000283 0.000000277 13 6 -0.000000408 0.000000262 0.000000124 14 6 -0.000000443 0.000001295 0.000000513 15 6 -0.000001631 0.000001031 0.000000498 16 6 -0.000000186 0.000001080 0.000000647 17 6 0.000000377 0.000001303 0.000000620 18 6 -0.000000054 0.000000321 0.000000662 19 6 -0.000000446 -0.000002362 -0.000001824 20 6 0.000000050 -0.000000326 -0.000000297 21 6 0.000000578 -0.000000404 -0.000000345 22 6 0.000000779 -0.000001221 -0.000000640 23 6 0.000000010 -0.000001779 -0.000000966 24 6 -0.000000536 -0.000001752 -0.000000955 25 6 -0.000000907 -0.000000746 -0.000000545 26 6 -0.000000504 0.000000507 0.000000224 27 6 -0.000001022 -0.000000008 -0.000000074 28 6 -0.000001258 0.000000126 -0.000000298 29 6 -0.000000747 0.000000586 0.000000449 30 6 -0.000000454 0.000001304 0.000000738 31 6 0.000000065 0.000001274 0.000000909 32 1 0.000002294 -0.000002464 -0.000001013 33 1 0.000001686 -0.000000021 0.000000361 34 1 -0.000000414 -0.000000602 0.000000118 35 1 -0.000000133 0.000001991 0.000001071 36 1 0.000000331 0.000001529 0.000000998 37 1 0.000000884 0.000000184 0.000000288 38 1 0.000000927 -0.000001127 -0.000000597 39 1 -0.000001104 -0.000002150 -0.000001550 40 1 -0.000001012 -0.000000903 -0.000000867 41 1 -0.000001077 -0.000000676 -0.000000640 42 1 -0.000000993 0.000000738 0.000000200 43 1 -0.000000075 0.000001863 0.000001160 44 1 0.000001363 0.000001089 0.000000889 45 1 0.000001246 0.000000158 0.000000450 46 1 -0.000002169 0.000000855 0.000000047 47 1 -0.000002107 0.000001922 0.000000849 48 1 -0.000001967 0.000001621 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 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 0.000000486 RMS 0.000000131 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= -2.36D-11 DEPred=-1.32D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00241 0.00391 0.00559 0.00757 Eigenvalues --- 0.00962 0.01056 0.01234 0.01515 0.01753 Eigenvalues --- 0.01819 0.01893 0.02046 0.02104 0.02134 Eigenvalues --- 0.02147 0.02161 0.02176 0.02179 0.02208 Eigenvalues --- 0.02211 0.02222 0.02243 0.02244 0.02249 Eigenvalues --- 0.02265 0.02278 0.02307 0.02458 0.02487 Eigenvalues --- 0.02513 0.02999 0.03462 0.04048 0.04304 Eigenvalues --- 0.04602 0.05212 0.05348 0.05558 0.05616 Eigenvalues --- 0.05710 0.06343 0.06512 0.06796 0.06947 Eigenvalues --- 0.07822 0.08371 0.08479 0.09480 0.11784 Eigenvalues --- 0.14084 0.15445 0.15762 0.15963 0.15986 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16008 Eigenvalues --- 0.16026 0.16049 0.16151 0.17213 0.18447 Eigenvalues --- 0.19233 0.19985 0.21727 0.21984 0.22076 Eigenvalues --- 0.22647 0.22945 0.23264 0.23597 0.24006 Eigenvalues --- 0.24438 0.24690 0.24904 0.24942 0.25013 Eigenvalues --- 0.25578 0.25875 0.26146 0.26711 0.27045 Eigenvalues --- 0.28005 0.29086 0.29696 0.30192 0.31042 Eigenvalues --- 0.31684 0.32945 0.34050 0.34551 0.34583 Eigenvalues --- 0.34628 0.34762 0.35081 0.35271 0.35315 Eigenvalues --- 0.35436 0.35502 0.35565 0.35592 0.35642 Eigenvalues --- 0.35835 0.35908 0.36044 0.36075 0.36789 Eigenvalues --- 0.38190 0.40208 0.40733 0.42044 0.42587 Eigenvalues --- 0.43053 0.43617 0.45463 0.45792 0.46158 Eigenvalues --- 0.46868 0.46909 0.47139 0.47149 0.47694 Eigenvalues --- 0.47976 0.48366 0.50168 0.51633 0.52712 Eigenvalues --- 0.52943 0.53375 0.54153 0.56328 0.59642 Eigenvalues --- 0.63614 0.67224 1.27740 Eigenvalue 1 is 1.46D-05 Eigenvector: D73 D75 D74 D65 D67 1 -0.37804 -0.31476 -0.31074 0.26717 0.25078 D76 D66 D68 D63 D64 1 -0.24746 0.24610 0.22971 0.22231 0.20124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.80837907D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11506 0.24905 0.37597 0.34718 -0.08725 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.512424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.928107 6.677755 2 9 0 -2.006109 10.812592 2.835532 3 9 0 2.413138 9.468140 0.000801 4 8 0 1.073016 8.393343 4.472315 5 7 0 1.116973 11.170545 5.083935 6 7 0 2.152759 10.907478 5.912707 7 7 0 2.697690 12.553214 4.460913 8 7 0 -0.511528 7.358144 6.486407 9 7 0 3.789895 4.281061 11.977986 10 6 0 3.071451 11.761165 5.500639 11 6 0 1.461973 12.147032 4.227147 12 6 0 -0.104814 10.396331 5.145663 13 6 0 -0.064341 9.169084 4.193960 14 6 0 -1.365230 8.319776 4.372556 15 6 0 -1.374102 7.104619 3.433870 16 6 0 -1.499561 7.859577 5.800731 17 6 0 -2.209297 7.235774 8.040864 18 6 0 -0.891049 7.006982 7.765507 19 6 0 2.997785 4.743450 11.268000 20 6 0 0.109543 6.428575 8.681422 21 6 0 -0.108422 6.398032 10.064287 22 6 0 0.832812 5.843024 10.916306 23 6 0 2.017376 5.315456 10.389364 24 6 0 2.251036 5.348142 9.010233 25 6 0 1.300323 5.901982 8.167194 26 6 0 0.063044 9.652183 2.751836 27 6 0 1.188612 9.324844 1.997840 28 6 0 1.314180 9.798793 0.702211 29 6 0 0.354165 10.599448 0.106081 30 6 0 -0.774419 10.932142 0.846898 31 6 0 -0.898400 10.457627 2.141427 32 1 0 4.043100 11.818774 5.970550 33 1 0 0.791195 12.526684 3.469950 34 1 0 0.903481 7.945418 5.320818 35 1 0 -2.219667 8.957551 4.136225 36 1 0 -2.757836 7.022237 8.946094 37 1 0 -1.011507 6.825193 10.486032 38 1 0 0.658258 5.824864 11.985861 39 1 0 3.169599 4.939469 8.604962 40 1 0 1.475014 5.923551 7.098017 41 1 0 1.961656 8.704582 2.430980 42 1 0 0.486822 10.952748 -0.909212 43 1 0 -1.557523 11.555495 0.432296 44 1 0 -0.946463 11.045041 4.901383 45 1 0 -0.209669 10.061755 6.178054 46 1 0 -0.495214 6.482292 3.615036 47 1 0 -2.270958 6.503636 3.600221 48 1 0 -1.365254 7.427052 2.390306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904761 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648875 4.244153 4.790151 0.000000 5 N 5.472173 3.864854 5.515113 2.844093 0.000000 6 N 5.994972 5.174379 6.090166 3.092159 1.352375 7 N 7.660859 5.272320 5.430584 4.465895 2.190570 8 N 2.553165 5.243651 7.420837 2.763871 4.376454 9 N 9.348776 12.642746 13.124564 8.979276 10.106307 10 C 7.270091 5.812418 5.994960 4.048878 2.083856 11 C 6.606864 3.967986 5.093444 3.781743 1.344113 12 C 4.096394 3.020745 5.802691 2.419223 1.447751 13 C 4.035553 2.883906 4.879540 1.404576 2.488656 14 C 2.848972 2.997882 5.891268 2.441395 3.846333 15 C 3.717716 3.808740 5.631641 2.954245 5.045783 16 C 1.733180 4.215364 7.178848 2.944104 4.280485 17 C 1.717968 6.319051 9.539024 4.984786 5.940533 18 C 2.539573 6.326980 8.790085 4.077335 5.343991 19 C 8.191497 11.531694 12.231691 7.950333 9.115243 20 C 3.986025 7.607235 9.481491 4.743963 6.036813 21 C 4.704243 8.680118 10.819314 6.053694 7.005881 22 C 6.078561 9.902272 11.609786 6.934468 7.904415 23 C 6.760532 10.171889 11.194804 6.736222 7.952381 24 C 6.292494 9.279571 9.908104 5.590500 7.113529 25 C 4.975472 7.967007 8.980301 4.462138 6.107197 26 C 5.265363 2.373805 3.622844 2.358976 2.975715 27 C 6.429423 3.622342 2.346947 2.646523 3.596628 28 C 7.599835 4.074699 1.344996 4.030773 4.595661 29 C 7.843837 3.614723 2.351661 4.944456 5.068241 30 C 6.924215 2.342225 3.608281 4.796056 4.646147 31 C 5.600326 1.354548 4.065421 3.685212 3.637078 32 H 8.071099 6.887210 6.619679 4.774901 3.125460 33 H 6.764337 3.341483 4.901059 4.262471 2.133118 34 H 4.125932 4.781532 5.735881 0.974340 3.240855 35 H 2.849037 2.275651 6.230996 3.357536 4.114446 36 H 2.453816 7.229859 10.617893 6.047318 6.865776 37 H 4.432300 8.684396 11.342549 6.555084 7.252252 38 H 6.777207 10.756617 12.648902 7.951257 8.742043 39 H 7.114943 9.724601 9.752573 5.779592 7.445617 40 H 4.914984 7.361367 7.988408 3.627091 5.631667 41 H 6.571574 4.511156 2.587011 2.248021 3.719225 42 H 8.878004 4.500828 2.596705 5.987905 6.030120 43 H 7.363694 2.555127 4.506593 5.765474 5.379485 44 H 4.130213 2.333372 6.147295 3.360639 2.075294 45 H 3.542386 3.868257 6.737206 2.708953 2.046092 46 H 4.208211 4.652088 5.516927 2.616561 5.170738 47 H 3.467208 4.384290 6.609452 3.938743 5.954790 48 H 4.613295 3.474306 4.914470 3.348678 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474966 6.433542 0.000000 9 N 9.131113 11.230664 7.624179 0.000000 10 C 1.320067 1.359437 5.761603 9.920894 0.000000 11 C 2.203360 1.321600 5.650877 11.285754 2.088324 12 C 2.438496 3.602091 3.345683 9.962225 3.475261 13 C 3.300248 4.376347 2.955468 9.966893 4.273112 14 C 4.630822 5.868315 2.474250 10.036389 5.727117 15 C 5.748488 6.879062 3.182183 10.375031 6.761501 16 C 4.758327 6.437566 1.302996 8.884965 6.017191 17 C 6.085885 8.072778 2.305154 7.760255 7.403932 18 C 5.283133 7.386480 1.379655 6.861987 6.590394 19 C 8.209048 10.364309 6.481939 1.159880 9.083843 20 C 5.648105 7.875431 2.463315 5.387405 6.879448 21 C 6.533272 8.783981 3.726330 4.831220 7.726685 22 C 7.240646 9.496132 4.871020 3.508737 8.328586 23 C 7.164460 9.380539 5.079469 2.595287 8.158301 24 C 6.364789 8.532813 4.247537 3.509174 7.356440 25 C 5.555569 7.741321 2.868493 4.831924 6.676634 26 C 3.991714 4.275311 4.420381 11.307529 4.588489 27 C 4.331339 4.332022 5.187063 11.480842 4.663726 28 C 5.392742 4.860944 6.538111 12.795218 5.473921 29 C 6.086603 5.317318 7.208609 13.880504 6.150974 30 C 5.850761 5.267306 6.681814 13.746670 6.093874 31 C 4.871805 4.764804 5.351198 12.525493 5.361271 32 H 2.099332 2.151403 6.395933 9.642122 1.080850 33 H 3.231524 2.148821 6.124533 12.221668 3.147901 34 H 3.268766 5.019005 1.925029 8.128762 4.392307 35 H 5.106487 6.100378 3.316504 10.930581 6.141482 36 H 6.957763 8.970581 3.347954 7.718756 8.264937 37 H 6.898763 9.103320 4.065835 5.634891 8.117174 38 H 8.059137 10.298293 5.827808 3.491495 9.117088 39 H 6.625657 8.681299 4.887633 3.492214 7.495465 40 H 5.167574 7.238901 2.525564 5.645400 6.259231 41 H 4.124523 4.412974 4.937207 10.679668 4.471817 42 H 7.022533 6.023924 8.283300 14.882928 6.958450 43 H 6.649889 5.944075 7.440707 14.656576 6.867153 44 H 3.262955 3.968432 4.036667 10.874871 4.124994 45 H 2.523236 4.196270 2.737830 9.113294 3.756679 46 H 5.645646 6.911312 3.002025 9.651244 6.644027 47 H 6.656627 7.875636 3.486524 10.576423 7.732692 48 H 6.074298 6.860938 4.184691 11.331215 6.938520 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346478 1.553548 0.000000 14 C 4.760474 2.549200 1.563820 0.000000 15 C 5.839395 3.921312 2.560317 1.535518 0.000000 16 C 5.443264 2.968089 2.521185 1.506490 2.487515 17 C 7.221020 4.774952 4.810114 3.917142 4.683924 18 C 6.669094 4.355391 4.256063 3.668841 4.359581 19 C 10.331765 8.891805 8.888469 8.909162 9.276967 20 C 7.373628 5.318894 5.260983 4.931321 5.495002 21 C 8.342023 6.338712 6.491641 6.137464 6.787020 22 C 9.213100 7.410268 7.553641 7.333918 7.902464 23 C 9.216932 7.603643 7.587294 7.527945 7.942426 24 C 8.350177 6.780056 6.569403 6.589086 6.879147 25 C 7.385848 5.594929 5.321921 5.229740 5.568055 26 C 3.218356 2.512437 1.526216 2.538111 3.003439 27 C 3.606838 3.567888 2.533199 3.629262 3.682266 28 C 4.238071 4.702644 3.806464 4.778929 4.684805 29 C 4.539322 5.064514 4.351074 5.133813 5.125907 30 C 4.231251 4.383474 3.849079 4.427615 4.658538 31 C 3.574308 3.107888 2.562985 3.125103 3.624826 32 H 3.132000 4.461947 5.200788 6.636762 7.616041 33 H 1.080474 2.854689 3.539719 4.812789 5.838544 34 H 4.377396 2.655996 1.924538 2.487247 3.074882 35 H 4.871912 2.749846 2.166451 1.092095 2.154447 36 H 8.144862 5.732915 5.869126 4.953807 5.683846 37 H 8.579844 6.488040 6.780938 6.303451 7.067003 38 H 10.040589 8.262500 8.509975 8.263263 8.882838 39 H 8.604082 7.243333 6.914112 7.064306 7.216182 40 H 6.853743 5.129650 4.619161 4.608365 4.789401 41 H 3.914890 3.808125 2.725532 3.871171 3.833139 42 H 5.362781 6.109103 5.433931 6.185443 6.093726 43 H 4.885505 5.066542 4.698368 5.102205 5.371534 44 H 2.733047 1.090353 2.190388 2.807506 4.226510 45 H 3.308898 1.090307 2.180507 2.762180 4.198941 46 H 6.024495 4.220774 2.782023 2.169588 1.092042 47 H 6.795272 4.715256 3.510882 2.171453 1.092338 48 H 5.800467 4.242325 2.824928 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716916 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792119 24 C 5.538519 4.939373 3.764810 2.453731 2.421042 25 C 4.155921 3.756647 2.486863 3.720024 1.399888 26 C 3.866644 6.243108 5.748415 10.258334 6.749356 27 C 4.882137 7.240728 6.554651 10.497531 7.363630 28 C 6.137801 8.534623 7.908690 11.833296 8.745132 29 C 6.585760 8.991465 8.551209 12.879048 9.538999 30 C 5.874261 8.214327 7.955352 12.693652 9.079828 31 C 4.527887 6.848515 6.598278 11.451044 7.747306 32 H 6.813602 8.023874 7.121870 8.900330 7.202496 33 H 5.697542 7.608544 7.193668 11.236430 8.050530 34 H 2.451998 4.194238 3.174507 7.071611 3.771579 35 H 2.120065 4.267415 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822882 2.753565 2.729252 4.584709 2.161174 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179952 5.875691 4.633374 2.675764 3.404001 40 H 3.778789 4.023064 2.686563 4.593499 2.150984 41 H 4.904006 7.143182 6.283068 9.739458 6.904966 42 H 7.650931 10.059266 9.629036 13.897655 10.610879 43 H 6.517918 8.773546 8.655006 13.585553 9.854567 44 H 3.355878 5.095253 4.950979 9.787796 6.059340 45 H 2.579880 3.931252 3.509405 8.029924 4.423657 46 H 2.771803 4.805598 4.202189 8.590255 5.102636 47 H 2.697383 4.501016 4.416686 9.468513 5.611687 48 H 3.440366 5.716451 5.412404 10.249453 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042168 8.997692 7.904405 6.702311 27 C 8.678484 9.580642 9.337008 8.131210 7.056160 28 C 10.061681 10.963920 10.697463 9.471495 8.420884 29 C 10.818121 11.820052 11.680444 10.509913 9.377790 30 C 10.293782 11.396284 11.419279 10.342847 9.121063 31 C 8.937342 10.064301 10.147519 9.121748 7.867538 32 H 7.961046 8.395001 8.119275 7.370227 6.881606 33 H 9.047373 10.006061 10.068943 9.184625 8.136952 34 H 5.091055 5.977837 5.817870 4.708878 3.526324 35 H 6.793409 8.061476 8.385651 7.534652 6.162429 36 H 2.942683 4.262045 5.272455 5.281620 4.281391 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238492 9.025716 8.650153 7.391617 6.418416 42 H 11.896109 12.886887 12.719256 11.529070 10.418884 43 H 11.021549 12.176226 12.282556 11.252438 9.997906 44 H 6.996612 8.148993 8.469381 7.717598 6.493429 45 H 5.341902 6.429268 6.724746 6.024488 4.851851 46 H 6.461389 7.448548 7.318890 6.159249 4.927764 47 H 6.817027 7.974641 8.117515 7.145056 5.828660 48 H 7.844010 8.946134 8.937895 7.824504 6.542444 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558334 5.490921 6.267593 7.034699 7.088470 33 H 3.051007 3.546382 3.921133 3.901391 3.445884 34 H 3.196726 3.609197 4.993516 5.876999 5.634876 35 H 2.758590 4.040292 4.998822 5.055937 4.099686 36 H 7.296767 8.315929 9.604800 10.031292 9.209684 37 H 8.304476 9.118014 10.486861 11.128946 10.480274 38 H 10.013485 10.596779 11.980948 12.806964 12.337478 39 H 8.131386 8.173732 9.460923 10.592120 10.566691 40 H 5.897936 6.136989 7.479953 8.485723 8.320001 41 H 2.146072 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753127 3.993517 4.929167 4.988498 4.059704 45 H 3.461372 4.469051 5.690002 6.121755 5.431183 46 H 3.332413 3.678409 4.770496 5.475873 5.248019 47 H 4.010071 4.742938 5.666545 5.989654 5.425134 48 H 2.668699 3.205913 3.956537 4.270619 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397915 0.000000 33 H 2.983404 4.162814 0.000000 34 H 4.434693 5.028146 4.942300 0.000000 35 H 2.824039 7.125559 4.716770 3.490233 0.000000 36 H 7.846203 8.838176 8.537137 5.234513 5.212475 37 H 9.101637 8.418698 9.218576 5.621522 6.806368 38 H 10.990840 9.141558 10.837565 6.998548 8.928212 39 H 9.422100 7.418084 9.465251 4.995660 8.072099 40 H 7.124516 6.528392 7.565173 2.751914 5.623881 41 H 3.367036 5.153558 4.130121 3.169737 4.522756 42 H 3.386796 7.792832 4.663365 6.930434 6.063195 43 H 2.135623 7.880897 3.960685 6.556436 4.572399 44 H 2.822184 5.161155 2.695130 3.633990 2.562055 45 H 4.114052 4.606106 3.796240 2.540244 3.070574 46 H 4.258799 7.390723 6.181470 2.647032 3.061419 47 H 4.432385 8.586994 6.758022 3.887962 2.512296 48 H 3.076408 7.832986 5.641113 3.742161 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747580 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789520 10.064163 7.331661 5.454556 42 H 11.095214 12.212014 13.878310 11.570493 9.507106 43 H 9.719873 11.124364 13.085667 11.528658 9.238339 44 H 5.985291 6.999975 8.945122 8.242358 6.076052 45 H 4.836721 5.447655 7.241213 6.599026 4.561713 46 H 5.816457 6.898893 8.475461 6.380480 4.040440 47 H 5.392991 7.007425 8.908423 7.556038 5.157847 48 H 6.714277 8.125771 9.936614 8.085476 5.700016 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476359 5.985469 4.539460 0.000000 45 H 4.538407 7.176929 6.087833 1.771894 0.000000 46 H 3.518063 6.435696 6.082410 4.762036 4.411706 47 H 4.911853 6.909047 6.005498 4.906288 4.853282 48 H 3.563996 5.171802 4.573271 4.423883 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660125014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235557885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000005 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3661 3511. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3625. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3661 3511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000036 0.000001927 0.000001225 2 9 0.000000440 0.000001793 0.000001138 3 9 -0.000001485 -0.000000635 -0.000000812 4 8 -0.000000429 -0.000000530 -0.000000261 5 7 0.000001627 -0.000000358 -0.000000176 6 7 0.000001720 -0.000001112 -0.000000456 7 7 0.000002426 -0.000001380 -0.000000506 8 7 -0.000000439 0.000000506 0.000000211 9 7 -0.000000061 -0.000003116 -0.000001931 10 6 0.000002106 -0.000001769 -0.000000530 11 6 0.000001550 -0.000000673 0.000000334 12 6 0.000000960 0.000000115 0.000000434 13 6 -0.000000349 0.000000739 0.000000146 14 6 -0.000000575 0.000001161 0.000000715 15 6 -0.000001665 0.000001460 0.000000543 16 6 -0.000000085 0.000001158 0.000000700 17 6 0.000000109 0.000001275 0.000000753 18 6 0.000000054 0.000000471 0.000000208 19 6 -0.000000277 -0.000002345 -0.000001807 20 6 -0.000000036 -0.000000304 -0.000000108 21 6 0.000000524 -0.000000339 -0.000000117 22 6 0.000000753 -0.000001092 -0.000000657 23 6 -0.000000032 -0.000001744 -0.000001025 24 6 -0.000000646 -0.000001749 -0.000001015 25 6 -0.000000516 -0.000001063 -0.000000732 26 6 -0.000000415 0.000000504 0.000000355 27 6 -0.000000877 -0.000000125 -0.000000239 28 6 -0.000001250 0.000000010 -0.000000006 29 6 -0.000000828 0.000000759 0.000000178 30 6 -0.000000305 0.000001322 0.000000794 31 6 -0.000000093 0.000001219 0.000000938 32 1 0.000002347 -0.000002399 -0.000001080 33 1 0.000001765 -0.000000025 0.000000309 34 1 -0.000000373 -0.000000279 -0.000000393 35 1 -0.000000300 0.000001815 0.000001113 36 1 0.000000479 0.000001519 0.000001053 37 1 0.000000940 0.000000235 0.000000353 38 1 0.000000895 -0.000001029 -0.000000494 39 1 -0.000001053 -0.000002264 -0.000001662 40 1 -0.000001011 -0.000000983 -0.000000816 41 1 -0.000001096 -0.000000640 -0.000000656 42 1 -0.000001045 0.000000773 0.000000271 43 1 -0.000000097 0.000001899 0.000001155 44 1 0.000001428 0.000000929 0.000000823 45 1 0.000001306 0.000000273 0.000000420 46 1 -0.000002111 0.000000765 0.000000049 47 1 -0.000002076 0.000001878 0.000000759 48 1 -0.000001941 0.000001449 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000287 RMS 0.000000069 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= 6.32D-11 DEPred=-1.51D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00008 0.00224 0.00377 0.00447 0.00598 Eigenvalues --- 0.00915 0.01042 0.01322 0.01516 0.01783 Eigenvalues --- 0.01885 0.01957 0.02045 0.02082 0.02127 Eigenvalues --- 0.02153 0.02170 0.02178 0.02195 0.02206 Eigenvalues --- 0.02219 0.02223 0.02238 0.02243 0.02255 Eigenvalues --- 0.02272 0.02290 0.02341 0.02366 0.02491 Eigenvalues --- 0.02576 0.02960 0.03724 0.04235 0.04544 Eigenvalues --- 0.04842 0.05108 0.05454 0.05569 0.05643 Eigenvalues --- 0.05740 0.06423 0.06629 0.06771 0.07265 Eigenvalues --- 0.07788 0.08445 0.08631 0.09609 0.12071 Eigenvalues --- 0.13966 0.15210 0.15376 0.15836 0.15977 Eigenvalues --- 0.15986 0.15999 0.16002 0.16004 0.16012 Eigenvalues --- 0.16015 0.16070 0.16102 0.18008 0.18484 Eigenvalues --- 0.19245 0.19644 0.21014 0.22069 0.22232 Eigenvalues --- 0.22758 0.22990 0.23176 0.23683 0.24061 Eigenvalues --- 0.24101 0.24682 0.24873 0.24959 0.25021 Eigenvalues --- 0.25271 0.25847 0.26271 0.26544 0.27104 Eigenvalues --- 0.29179 0.29333 0.29566 0.30161 0.31479 Eigenvalues --- 0.32880 0.33115 0.34283 0.34525 0.34612 Eigenvalues --- 0.34671 0.34781 0.34971 0.35143 0.35407 Eigenvalues --- 0.35481 0.35518 0.35571 0.35588 0.35622 Eigenvalues --- 0.35903 0.35960 0.36012 0.36241 0.37699 Eigenvalues --- 0.37934 0.40091 0.41375 0.42574 0.43040 Eigenvalues --- 0.43684 0.45415 0.45693 0.46422 0.46514 Eigenvalues --- 0.46932 0.46984 0.47003 0.47494 0.47872 Eigenvalues --- 0.48182 0.48371 0.49762 0.51740 0.52961 Eigenvalues --- 0.53409 0.53667 0.55291 0.56320 0.59664 Eigenvalues --- 0.62253 0.68861 1.27721 Eigenvalue 1 is 8.13D-05 Eigenvector: D13 D18 D12 D19 D76 1 0.27170 -0.26899 0.24857 -0.23838 0.21654 D27 D17 D29 D9 D70 1 -0.20157 -0.19013 0.18696 -0.18281 -0.17560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.65440341D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.02059 0.22200 0.08092 -0.10749 0.78398 Iteration 1 RMS(Cart)= 0.00010642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54168 R5 2.65426 0.00000 0.00000 0.00001 0.00001 2.65428 R6 1.84124 0.00000 0.00000 0.00001 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46231 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95520 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00002 0.00001 1.95450 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 -0.00001 -0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00002 0.00002 1.93143 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00001 0.00001 1.94421 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00001 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24738 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 -0.00001 -0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00001 0.00001 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 D1 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D2 3.12758 0.00000 0.00000 0.00006 0.00006 3.12764 D3 0.00805 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11316 0.00000 0.00000 -0.00003 -0.00003 -3.11319 D5 1.26609 0.00000 0.00000 0.00005 0.00005 1.26614 D6 -0.84722 0.00000 0.00000 0.00004 0.00004 -0.84718 D7 -2.94834 0.00000 0.00000 0.00004 0.00004 -2.94830 D8 0.00503 0.00000 0.00000 0.00001 0.00001 0.00504 D9 3.08677 0.00000 0.00000 -0.00007 -0.00006 3.08670 D10 -0.00601 0.00000 0.00000 0.00001 0.00001 -0.00600 D11 -3.13995 0.00000 0.00000 0.00002 0.00001 -3.13993 D12 -3.08142 0.00000 0.00000 0.00009 0.00009 -3.08133 D13 0.06783 0.00000 0.00000 0.00010 0.00009 0.06792 D14 -1.58157 0.00000 -0.00001 0.00002 0.00002 -1.58156 D15 2.56002 0.00000 -0.00001 -0.00001 -0.00001 2.56001 D16 0.51640 0.00000 -0.00001 0.00001 0.00000 0.51640 D17 1.48721 0.00000 -0.00001 -0.00006 -0.00007 1.48714 D18 -0.65437 0.00000 0.00000 -0.00009 -0.00010 -0.65447 D19 -2.69800 0.00000 -0.00001 -0.00008 -0.00009 -2.69809 D20 -0.00261 0.00000 0.00000 -0.00002 -0.00002 -0.00263 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13197 D22 -0.00082 0.00000 0.00000 0.00003 0.00003 -0.00079 D23 -3.13529 0.00000 0.00000 0.00002 0.00002 -3.13527 D24 0.00405 0.00000 0.00000 -0.00002 -0.00002 0.00403 D25 3.13763 0.00000 0.00000 -0.00003 -0.00003 3.13761 D26 -0.00855 0.00000 0.00000 -0.00002 -0.00002 -0.00857 D27 -3.13580 0.00000 0.00000 -0.00007 -0.00007 -3.13587 D28 0.01517 0.00000 0.00000 0.00002 0.00002 0.01519 D29 -3.13626 0.00000 0.00000 0.00006 0.00006 -3.13619 D30 0.95379 0.00000 0.00000 0.00000 0.00000 0.95379 D31 3.07583 0.00000 0.00000 0.00001 0.00001 3.07584 D32 -1.09102 0.00000 0.00000 0.00001 0.00002 -1.09101 D33 3.07769 0.00000 0.00000 0.00002 0.00002 3.07771 D34 -1.08345 0.00000 0.00000 0.00003 0.00003 -1.08342 D35 1.03288 0.00000 0.00000 0.00004 0.00003 1.03291 D36 -1.11037 0.00000 0.00000 0.00001 0.00001 -1.11036 D37 1.01168 0.00000 0.00000 0.00002 0.00002 1.01170 D38 3.12801 0.00000 0.00000 0.00002 0.00003 3.12803 D39 -1.04274 0.00000 0.00000 -0.00003 -0.00003 -1.04277 D40 1.08906 0.00000 0.00000 -0.00002 -0.00002 1.08904 D41 -3.13098 0.00000 0.00000 -0.00003 -0.00003 -3.13101 D42 3.12803 0.00000 0.00000 -0.00003 -0.00002 3.12800 D43 -1.02336 0.00000 0.00000 -0.00001 -0.00001 -1.02337 D44 1.03978 0.00000 0.00000 -0.00002 -0.00002 1.03976 D45 1.02344 0.00000 0.00000 -0.00004 -0.00004 1.02340 D46 -3.12795 0.00000 0.00000 -0.00002 -0.00002 -3.12797 D47 -1.06480 0.00000 0.00000 -0.00003 -0.00003 -1.06484 D48 -0.02860 0.00000 0.00000 0.00002 0.00002 -0.02859 D49 -3.13841 0.00000 0.00000 -0.00001 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0.00000 0.00002 0.00002 -2.84759 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13761 0.00000 0.00000 -0.00006 -0.00006 3.13755 D71 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D72 -0.02641 0.00000 0.00000 -0.00003 -0.00003 -0.02643 D73 2.83190 0.00000 -0.00001 -0.00003 -0.00003 2.83186 D74 -0.30745 0.00000 0.00000 0.00002 0.00001 -0.30743 D75 -0.32086 0.00000 0.00000 0.00002 0.00002 -0.32085 D76 2.82298 0.00000 0.00000 0.00006 0.00006 2.82304 D77 3.13268 0.00000 0.00000 0.00005 0.00006 3.13274 D78 -0.02738 0.00000 0.00000 0.00003 0.00003 -0.02735 D79 -0.01115 0.00000 0.00000 0.00001 0.00001 -0.01114 D80 3.11197 0.00000 0.00000 -0.00001 -0.00001 3.11196 D81 -3.13632 0.00000 0.00000 -0.00004 -0.00004 -3.13637 D82 -0.00131 0.00000 0.00000 -0.00004 -0.00004 -0.00135 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00748 D84 -3.14069 0.00000 0.00000 0.00001 0.00001 -3.14069 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13923 0.00000 0.00000 -0.00001 -0.00002 3.13921 D87 -3.11609 0.00000 0.00000 0.00001 0.00001 -3.11608 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01586 D89 3.13789 0.00000 0.00000 -0.00002 -0.00002 3.13787 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 -0.00001 -0.00001 0.00592 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14147 D94 0.00329 0.00000 0.00000 0.00001 0.00001 0.00331 D95 -0.00395 0.00000 0.00000 0.00001 0.00001 -0.00394 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13500 0.00000 0.00000 -0.00002 -0.00002 -3.13502 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00001 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00001 0.02732 D103 0.00179 0.00000 0.00000 0.00003 0.00003 0.00182 D104 3.13883 0.00000 0.00000 0.00003 0.00003 3.13886 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 -0.00001 -0.00001 3.10882 D107 -3.13279 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00003 -0.00003 -0.00197 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00002 -0.00002 -3.14041 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 -0.00003 -0.00003 -0.00084 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00003 0.00003 0.00073 D118 3.14115 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D121 3.13173 0.00000 0.00000 -0.00001 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000709 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.830003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992936 7.928073 6.677733 2 9 0 -2.006109 10.812600 2.835538 3 9 0 2.413170 9.468152 0.000858 4 8 0 1.072984 8.393290 4.472318 5 7 0 1.116968 11.170481 5.084024 6 7 0 2.152757 10.907366 5.912779 7 7 0 2.697757 12.553065 4.460971 8 7 0 -0.511586 7.358026 6.486336 9 7 0 3.790061 4.281437 11.977967 10 6 0 3.071485 11.761012 5.500705 11 6 0 1.462008 12.146948 4.227233 12 6 0 -0.104824 10.396268 5.145716 13 6 0 -0.064370 9.169049 4.193974 14 6 0 -1.365275 8.319752 4.372531 15 6 0 -1.374191 7.104641 3.433786 16 6 0 -1.499614 7.859494 5.800684 17 6 0 -2.209339 7.235727 8.040829 18 6 0 -0.891101 7.006897 7.765451 19 6 0 2.997901 4.743726 11.267973 20 6 0 0.109510 6.428535 8.681368 21 6 0 -0.108423 6.398065 10.064239 22 6 0 0.832857 5.843158 10.916266 23 6 0 2.017432 5.315607 10.389325 24 6 0 2.251054 5.348207 9.010185 25 6 0 1.300299 5.901962 8.167140 26 6 0 0.063041 9.652181 2.751866 27 6 0 1.188607 9.324828 1.997875 28 6 0 1.314206 9.798811 0.702261 29 6 0 0.354225 10.599513 0.106140 30 6 0 -0.774374 10.932191 0.846938 31 6 0 -0.898388 10.457643 2.141453 32 1 0 4.043138 11.818582 5.970614 33 1 0 0.791235 12.526641 3.470053 34 1 0 0.903430 7.945305 5.320789 35 1 0 -2.219699 8.957558 4.136238 36 1 0 -2.757874 7.022240 8.946073 37 1 0 -1.011509 6.825222 10.485990 38 1 0 0.658328 5.825070 11.985827 39 1 0 3.169624 4.939552 8.604911 40 1 0 1.474973 5.923479 7.097958 41 1 0 1.961628 8.704530 2.431005 42 1 0 0.486907 10.952837 -0.909142 43 1 0 -1.557462 11.555563 0.432334 44 1 0 -0.946473 11.044999 4.901483 45 1 0 -0.209670 10.061643 6.178091 46 1 0 -0.495330 6.482276 3.614925 47 1 0 -2.271069 6.503684 3.600111 48 1 0 -1.365333 7.427124 2.390236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904772 0.000000 3 F 8.728028 5.419685 0.000000 4 O 4.648870 4.244164 4.790134 0.000000 5 N 5.472150 3.864891 5.515129 2.844101 0.000000 6 N 5.994955 5.174414 6.090154 3.092154 1.352377 7 N 7.660846 5.272344 5.430496 4.465842 2.190577 8 N 2.553171 5.243663 7.420799 2.763857 4.376468 9 N 9.348769 12.642614 13.124366 8.979121 10.105978 10 C 7.270077 5.812450 5.994907 4.048844 2.083864 11 C 6.606844 3.968015 5.093418 3.781713 1.344110 12 C 4.096371 3.020785 5.802694 2.419218 1.447752 13 C 4.035539 2.883914 4.879538 1.404582 2.488670 14 C 2.848973 2.997884 5.891264 2.441408 3.846350 15 C 3.717736 3.808698 5.631633 2.954291 5.045811 16 C 1.733185 4.215385 7.178833 2.944105 4.280506 17 C 1.717963 6.319049 9.538996 4.984764 5.940480 18 C 2.539568 6.326979 8.790044 4.077308 5.343951 19 C 8.191489 11.531579 12.231517 7.950192 9.114950 20 C 3.986017 7.607207 9.481423 4.743906 6.036713 21 C 4.704228 8.680060 10.819219 6.053612 7.005717 22 C 6.078546 9.902184 11.609656 6.934357 7.904184 23 C 6.760523 10.171800 11.194663 6.736103 7.952144 24 C 6.292493 9.279509 9.907986 5.590404 7.113350 25 C 4.975472 7.966975 8.980220 4.462073 6.107086 26 C 5.265356 2.373806 3.622847 2.358972 2.975729 27 C 6.429409 3.622342 2.346949 2.646507 3.596649 28 C 7.599828 4.074694 1.345000 4.030757 4.595675 29 C 7.843845 3.614720 2.351662 4.944446 5.068246 30 C 6.924226 2.342222 3.608282 4.796053 4.646165 31 C 5.600329 1.354547 4.065422 3.685212 3.637103 32 H 8.071085 6.887242 6.619616 4.774864 3.125468 33 H 6.764317 3.341509 4.901056 4.262454 2.133114 34 H 4.125925 4.781556 5.735856 0.974342 3.240897 35 H 2.849023 2.275659 6.231015 3.357546 4.114447 36 H 2.453804 7.229842 10.617865 6.047292 6.865692 37 H 4.432285 8.684344 11.342464 6.555013 7.252097 38 H 6.777183 10.756509 12.648755 7.951133 8.741776 39 H 7.114943 9.724534 9.752444 5.779492 7.445435 40 H 4.914997 7.361363 7.988351 3.627058 5.631618 41 H 6.571552 4.511158 2.587010 2.248003 3.719258 42 H 8.878016 4.500825 2.596705 5.987894 6.030123 43 H 7.363713 2.555125 4.506593 5.765474 5.379506 44 H 4.130170 2.333445 6.147338 3.360647 2.075296 45 H 3.542362 3.868306 6.737190 2.708923 2.046087 46 H 4.208225 4.652054 5.516911 2.616621 5.170785 47 H 3.467237 4.384237 6.609447 3.938788 5.954812 48 H 4.613315 3.474239 4.914469 3.348721 5.237464 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474986 6.433538 0.000000 9 N 9.130729 11.230236 7.624145 0.000000 10 C 1.320067 1.359437 5.761610 9.920449 0.000000 11 C 2.203353 1.321604 5.650875 11.285387 2.088323 12 C 2.438499 3.602098 3.345688 9.961975 3.475267 13 C 3.300256 4.376322 2.955457 9.966741 4.273103 14 C 4.630838 5.868303 2.474242 10.036341 5.727119 15 C 5.748520 6.879040 3.182193 10.375115 6.761508 16 C 4.758351 6.437574 1.302991 8.884930 6.017207 17 C 6.085837 8.072736 2.305162 7.760264 7.403887 18 C 5.283097 7.386438 1.379658 6.861975 6.590354 19 C 8.208705 10.363935 6.481907 1.159880 9.083452 20 C 5.647997 7.875319 2.463307 5.387398 6.879333 21 C 6.533096 8.783808 3.726319 4.831216 7.726503 22 C 7.240388 9.495870 4.870999 3.508738 8.328310 23 C 7.164185 9.380247 5.079442 2.595286 8.157994 24 C 6.364576 8.532577 4.247513 3.509170 7.356196 25 C 5.555439 7.741172 2.868476 4.831917 6.676484 26 C 3.991714 4.275266 4.420363 11.307366 4.588467 27 C 4.331338 4.331961 5.187027 11.480662 4.663694 28 C 5.392732 4.860867 6.538078 12.795031 5.473877 29 C 6.086588 5.317242 7.208590 13.880322 6.150928 30 C 5.850765 5.267272 6.681805 13.746505 6.093860 31 C 4.871820 4.764789 5.351191 12.525337 5.361272 32 H 2.099333 2.151404 6.395939 9.641623 1.080850 33 H 3.231517 2.148823 6.124531 12.221332 3.147901 34 H 3.268804 5.018999 1.925011 8.128628 4.392318 35 H 5.106488 6.100369 3.316491 10.930510 6.141479 36 H 6.957685 8.970512 3.347965 7.718798 8.264863 37 H 6.898604 9.103169 4.065837 5.634884 8.117014 38 H 8.058844 10.297992 5.827783 3.491506 9.116772 39 H 6.625436 8.681041 4.887605 3.492215 7.495201 40 H 5.167511 7.238806 2.525555 5.645389 6.259142 41 H 4.124533 4.412921 4.937162 10.679485 4.471792 42 H 7.022516 6.023844 8.283281 14.882741 6.958400 43 H 6.649899 5.944057 7.440706 14.656417 6.867150 44 H 3.262957 3.968466 4.036664 10.874611 4.125013 45 H 2.523232 4.196286 2.737829 9.113023 3.756686 46 H 5.645699 6.911301 3.002033 9.651359 6.644049 47 H 6.656657 7.875616 3.486542 10.576585 7.732700 48 H 6.074319 6.860897 4.184697 11.331285 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346464 1.553550 0.000000 14 C 4.760469 2.549209 1.563822 0.000000 15 C 5.839387 3.921327 2.560331 1.535518 0.000000 16 C 5.443273 2.968105 2.521185 1.506488 2.487516 17 C 7.220969 4.774902 4.810085 3.917137 4.683961 18 C 6.669050 4.355350 4.256034 3.668833 4.359615 19 C 10.331441 8.891579 8.888332 8.909118 9.277046 20 C 7.373521 5.318805 5.260927 4.931305 5.495052 21 C 8.341855 6.338573 6.491556 6.137434 6.787070 22 C 9.212859 7.410082 7.553527 7.333878 7.902525 23 C 9.216675 7.603455 7.587179 7.527908 7.942498 24 C 8.349976 6.779911 6.569315 6.589063 6.879221 25 C 7.385720 5.594834 5.321863 5.229728 5.568121 26 C 3.218335 2.512442 1.526213 2.538111 3.003433 27 C 3.606819 3.567891 2.533194 3.629254 3.682256 28 C 4.238044 4.702647 3.806459 4.778923 4.684790 29 C 4.539289 5.064520 4.351073 5.133817 5.125893 30 C 4.231245 4.383491 3.849081 4.427618 4.658509 31 C 3.574311 3.107910 2.562987 3.125102 3.624794 32 H 3.132001 4.461953 5.200779 6.636762 7.616048 33 H 1.080475 2.854690 3.539711 4.812787 5.838534 34 H 4.377406 2.656021 1.924551 2.487253 3.074907 35 H 4.871905 2.749842 2.166450 1.092095 2.154442 36 H 8.144783 5.732840 5.869089 4.953803 5.683896 37 H 8.579690 6.487910 6.780860 6.303424 7.067049 38 H 10.040310 8.262286 8.509845 8.263213 8.882896 39 H 8.603869 7.243189 6.914023 7.064283 7.216259 40 H 6.853670 5.129605 4.619137 4.608372 4.789471 41 H 3.914882 3.808131 2.725529 3.871158 3.833133 42 H 5.362748 6.109109 5.433930 6.185449 6.093712 43 H 4.885509 5.066566 4.698373 5.102211 5.371500 44 H 2.733072 1.090355 2.190403 2.807517 4.226523 45 H 3.308906 1.090306 2.180495 2.762183 4.198950 46 H 6.024500 4.220800 2.782044 2.169583 1.092038 47 H 6.795262 4.715265 3.510892 2.171451 1.092338 48 H 5.800444 4.242330 2.824938 2.174001 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226548 1.365997 0.000000 19 C 7.734784 6.613613 5.702100 0.000000 20 C 3.596562 2.537500 1.474662 4.227518 0.000000 21 C 4.716893 3.034751 2.503535 3.719551 1.400270 22 C 5.972872 4.411615 3.775441 2.453541 2.420881 23 C 6.316375 5.202681 4.266701 1.435406 2.792113 24 C 5.538498 4.939381 3.764804 2.453729 2.421041 25 C 4.155906 3.756654 2.486860 3.720017 1.399889 26 C 3.866641 6.243083 5.748386 10.258188 6.749300 27 C 4.882120 7.240696 6.554611 10.497369 7.363562 28 C 6.137788 8.534597 7.908653 11.833130 8.745067 29 C 6.585762 8.991452 8.551185 12.878889 9.538945 30 C 5.874269 8.214319 7.955336 12.693507 9.079783 31 C 4.527894 6.848501 6.598260 11.450907 7.747261 32 H 6.813615 8.023828 7.121830 8.899895 7.202377 33 H 5.697552 7.608496 7.193627 11.236134 8.050432 34 H 2.451995 4.194216 3.174479 7.071486 3.771524 35 H 2.120059 4.267393 4.329138 9.789861 5.699068 36 H 3.489654 1.079785 2.208834 6.611489 2.940144 37 H 4.822867 2.753565 2.729256 4.584702 2.161181 38 H 6.859416 5.077055 4.648551 2.675485 3.403649 39 H 6.179929 5.875700 4.633367 2.675768 3.404000 40 H 3.778788 4.023078 2.686568 4.593490 2.150990 41 H 4.903980 7.143142 6.283019 9.739294 6.904892 42 H 7.650934 10.059255 9.629013 13.897491 10.610825 43 H 6.517933 8.773546 8.654998 13.585416 9.854530 44 H 3.355886 5.095182 4.950924 9.787560 6.059238 45 H 2.579893 3.931191 3.509348 8.029673 4.423544 46 H 2.771797 4.805636 4.202228 8.590364 5.102701 47 H 2.697385 4.501074 4.416740 9.468664 5.611771 48 H 3.440368 5.716483 5.412432 10.249519 6.538400 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407624 1.399712 0.000000 24 C 2.789330 2.426809 1.399168 0.000000 25 C 2.414457 2.789203 2.407529 1.386111 0.000000 26 C 8.005590 9.042052 8.997572 7.904312 6.702249 27 C 8.678390 9.580516 9.336875 8.131101 7.056084 28 C 10.061588 10.963794 10.697329 9.471386 8.420809 29 C 10.818037 11.819933 11.680317 10.509814 9.377727 30 C 10.293707 11.396175 11.419165 10.342760 9.121010 31 C 8.937267 10.064194 10.147409 9.121665 7.867487 32 H 7.960856 8.394705 8.118940 7.369960 6.881445 33 H 9.047216 10.005837 10.068709 9.184446 8.136839 34 H 5.090983 5.977739 5.817763 4.708784 3.526254 35 H 6.793356 8.061412 8.385594 7.534614 6.162404 36 H 2.942699 4.262070 5.272487 5.281653 4.281417 37 H 1.084390 2.133371 3.385670 3.873485 3.402048 38 H 2.146796 1.083858 2.157669 3.408610 3.873037 39 H 3.873305 3.408716 2.157104 1.083982 2.147615 40 H 3.395762 3.872756 3.390703 2.142393 1.083570 41 H 8.238395 9.025588 8.650016 7.391500 6.418332 42 H 11.896026 12.886767 12.719128 11.528969 10.418821 43 H 11.021483 12.176125 12.282450 11.252359 9.997861 44 H 6.996454 8.148790 8.469184 7.717450 6.493330 45 H 5.341740 6.429057 6.724532 6.024316 4.851728 46 H 6.461457 7.448632 7.318987 6.159347 4.927850 47 H 6.817121 7.974758 8.117647 7.145181 5.828764 48 H 7.844049 8.946182 8.937954 7.824568 6.542502 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825259 2.428925 1.384936 0.000000 30 C 2.443039 2.785959 2.380682 1.390393 0.000000 31 C 1.394889 2.378956 2.720460 2.394090 1.384321 32 H 5.558310 5.490884 6.267542 7.034648 7.088453 33 H 3.050997 3.546381 3.921126 3.901374 3.445887 34 H 3.196724 3.609178 4.993497 5.876990 5.634878 35 H 2.758602 4.040301 4.998838 5.055966 4.099711 36 H 7.296736 8.315894 9.604770 10.031274 9.209668 37 H 8.304398 9.117929 10.486778 11.128871 10.480207 38 H 10.013351 10.596636 11.980803 12.806824 12.337348 39 H 8.131289 8.173616 9.460805 10.592013 10.566597 40 H 5.897906 6.136940 7.479905 8.485687 8.319976 41 H 2.146073 1.081634 2.145963 3.402896 3.867486 42 H 3.908240 3.404929 2.147747 1.083162 2.162192 43 H 3.410149 3.868849 3.377206 2.162171 1.083382 44 H 2.753164 3.993556 4.929210 4.988545 4.059763 45 H 3.461366 4.469036 5.689991 6.121754 5.431200 46 H 3.332409 3.678397 4.770475 5.475852 5.247987 47 H 4.010065 4.742929 5.666533 5.989643 5.425102 48 H 2.668690 3.205907 3.956524 4.270600 3.875112 31 32 33 34 35 31 C 0.000000 32 H 6.397914 0.000000 33 H 2.983414 4.162815 0.000000 34 H 4.434700 5.028152 4.942313 0.000000 35 H 2.824054 7.125554 4.716766 3.490237 0.000000 36 H 7.846179 8.838101 8.537061 5.234490 5.212447 37 H 9.101569 8.418534 9.218429 5.621465 6.806315 38 H 10.990714 9.141220 10.837303 6.998443 8.928134 39 H 9.422013 7.417790 9.465063 4.995562 8.072063 40 H 7.124494 6.528294 7.565114 2.751867 5.623880 41 H 3.367036 5.153527 4.130131 3.169710 4.522758 42 H 3.386796 7.792774 4.663349 6.930424 6.063226 43 H 2.135626 7.880891 3.960695 6.556443 4.572427 44 H 2.822244 5.161171 2.695159 3.634014 2.562053 45 H 4.114073 4.606111 3.796248 2.540245 3.070568 46 H 4.258769 7.390746 6.181472 2.647065 3.061411 47 H 4.432350 8.587004 6.758006 3.887988 2.512283 48 H 3.076357 7.832979 5.641087 3.742183 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336654 0.000000 38 H 4.726919 2.457270 0.000000 39 H 6.291996 4.957427 4.303643 0.000000 40 H 4.747610 4.298196 4.956597 2.472015 0.000000 41 H 8.218876 8.789433 10.064021 7.331537 5.454496 42 H 11.095200 12.211940 13.878170 11.570383 9.507069 43 H 9.719864 11.124306 13.085544 11.528571 9.238321 44 H 5.985188 6.999819 8.944886 8.242215 6.076008 45 H 4.836635 5.447509 7.240978 6.598855 4.561642 46 H 5.816511 6.898955 8.475544 6.380583 4.040528 47 H 5.393069 7.007510 8.908542 7.556167 5.157946 48 H 6.714321 8.125805 9.936657 8.085544 5.700082 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950462 2.518389 0.000000 44 H 4.476394 5.985518 4.539523 0.000000 45 H 4.538386 7.176930 6.087862 1.771891 0.000000 46 H 3.518057 6.435673 6.082372 4.762058 4.411722 47 H 4.911849 6.909034 6.005458 4.906289 4.853290 48 H 3.564000 5.171783 4.573216 4.423892 4.756479 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774685 1.771129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318819 0.0729717 0.0655503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737166363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4312597185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000175 -0.000030 0.000037 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775722 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 0.000000802 0.000002818 -0.000002526 2 9 0.000000397 0.000001705 0.000002668 3 9 -0.000003627 -0.000000164 0.000000619 4 8 -0.000003869 -0.000001412 -0.000000045 5 7 0.000006364 -0.000002516 -0.000001072 6 7 0.000001471 -0.000002515 0.000003041 7 7 -0.000003872 -0.000000206 0.000002115 8 7 -0.000001772 0.000000069 0.000006945 9 7 0.000000111 -0.000003131 -0.000001735 10 6 0.000000406 -0.000004174 -0.000002814 11 6 0.000004069 0.000002112 -0.000004132 12 6 -0.000001837 0.000001422 0.000003051 13 6 0.000004381 -0.000000974 0.000000889 14 6 -0.000001914 0.000001269 0.000000444 15 6 -0.000002145 0.000003811 -0.000000246 16 6 -0.000003539 0.000005139 -0.000002259 17 6 0.000001543 0.000001222 0.000002086 18 6 0.000000563 -0.000000108 -0.000000633 19 6 0.000000041 -0.000003458 -0.000001181 20 6 0.000001291 0.000000391 0.000000118 21 6 -0.000000874 0.000000920 -0.000001161 22 6 0.000003362 -0.000003100 0.000000369 23 6 -0.000000330 -0.000001256 -0.000000469 24 6 0.000000018 -0.000001353 0.000001354 25 6 -0.000002343 -0.000001429 -0.000002655 26 6 -0.000001875 -0.000000595 -0.000002071 27 6 -0.000000636 0.000001056 -0.000001579 28 6 0.000002400 -0.000000210 -0.000000629 29 6 -0.000002129 -0.000000962 -0.000001551 30 6 0.000000056 0.000001673 0.000002037 31 6 0.000000550 0.000002844 0.000000398 32 1 0.000002228 -0.000002875 -0.000001405 33 1 0.000002460 -0.000000557 -0.000000245 34 1 -0.000001102 0.000001836 -0.000001967 35 1 -0.000000229 0.000002333 0.000000644 36 1 0.000002041 0.000000532 0.000000739 37 1 0.000001012 -0.000000188 -0.000001053 38 1 0.000002024 -0.000001770 -0.000000472 39 1 -0.000001074 -0.000002319 -0.000000850 40 1 -0.000002100 -0.000000698 -0.000000033 41 1 -0.000000840 -0.000000277 -0.000000251 42 1 -0.000000841 0.000000850 0.000000729 43 1 -0.000000127 0.000001876 0.000001581 44 1 0.000002200 -0.000000215 -0.000000397 45 1 0.000000959 0.000000674 0.000001510 46 1 0.000000061 -0.000000897 -0.000000148 47 1 -0.000001874 0.000002086 0.000000698 48 1 -0.000001860 0.000000725 0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006945 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005281 RMS 0.000001289 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= 1.45D-09 DEPred=-2.83D-11 R=-5.12D+01 Trust test=-5.12D+01 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00274 0.00394 0.00421 0.00683 Eigenvalues --- 0.00911 0.00984 0.01250 0.01433 0.01650 Eigenvalues --- 0.01766 0.01863 0.01960 0.02110 0.02131 Eigenvalues --- 0.02156 0.02166 0.02189 0.02191 0.02212 Eigenvalues --- 0.02225 0.02233 0.02240 0.02245 0.02248 Eigenvalues --- 0.02260 0.02268 0.02299 0.02342 0.02424 Eigenvalues --- 0.02517 0.02899 0.02977 0.04252 0.04371 Eigenvalues --- 0.04812 0.04971 0.05105 0.05359 0.05572 Eigenvalues --- 0.05630 0.05889 0.06576 0.06626 0.06710 Eigenvalues --- 0.07345 0.08390 0.08493 0.09583 0.12358 Eigenvalues --- 0.13649 0.15272 0.15706 0.15850 0.15952 Eigenvalues --- 0.15998 0.16003 0.16003 0.16009 0.16017 Eigenvalues --- 0.16026 0.16063 0.16235 0.16861 0.18896 Eigenvalues --- 0.19263 0.19552 0.21362 0.22054 0.22165 Eigenvalues --- 0.22848 0.23057 0.23388 0.23894 0.24275 Eigenvalues --- 0.24521 0.24760 0.24914 0.24998 0.25008 Eigenvalues --- 0.25272 0.25656 0.25867 0.26463 0.27655 Eigenvalues --- 0.27790 0.29217 0.29291 0.29878 0.30451 Eigenvalues --- 0.32606 0.33159 0.34301 0.34552 0.34626 Eigenvalues --- 0.34651 0.34806 0.35074 0.35132 0.35372 Eigenvalues --- 0.35502 0.35528 0.35565 0.35577 0.35622 Eigenvalues --- 0.35891 0.35984 0.36097 0.36293 0.37549 Eigenvalues --- 0.38104 0.40107 0.41814 0.42590 0.43171 Eigenvalues --- 0.43555 0.44609 0.45619 0.46218 0.46462 Eigenvalues --- 0.46844 0.47062 0.47332 0.47694 0.47910 Eigenvalues --- 0.48321 0.48564 0.49894 0.51250 0.52537 Eigenvalues --- 0.52973 0.53642 0.54502 0.56475 0.59652 Eigenvalues --- 0.63517 0.69503 1.27580 Eigenvalue 1 is 4.16D-05 Eigenvector: D73 D75 D74 D76 D65 1 -0.36931 -0.35907 -0.34511 -0.33488 0.21893 D63 D67 D66 D64 D68 1 0.21701 0.21636 0.20064 0.19872 0.19807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.97890197D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01022 0.07118 0.46516 0.39866 0.05478 Iteration 1 RMS(Cart)= 0.00009171 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 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00000 -0.00001 2.54167 R5 2.65428 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 -0.00001 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 -0.00001 -0.00001 0.00000 -0.00001 2.49746 R13 2.46230 0.00001 0.00001 0.00000 0.00001 2.46231 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 0.00000 -0.00001 2.95519 R22 2.88412 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 0.00000 -0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00001 0.00000 0.00001 1.86046 A18 1.93143 0.00000 -0.00002 0.00000 -0.00002 1.93142 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89702 0.00000 0.00001 0.00000 0.00001 1.89703 A21 1.91344 0.00000 0.00001 0.00000 0.00001 1.91345 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86972 A24 1.91495 0.00000 -0.00001 0.00000 -0.00001 1.91494 A25 1.90813 0.00000 -0.00001 0.00000 -0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94421 0.00000 -0.00001 0.00000 -0.00001 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88997 0.00000 0.00001 0.00000 0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 -0.00001 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 -0.00001 0.00000 -0.00001 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15174 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24738 0.00000 -0.00001 0.00000 -0.00001 2.24736 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10034 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07641 0.00000 0.00001 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00001 0.00000 0.00001 2.09914 A56 2.09611 0.00000 -0.00001 0.00000 -0.00001 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 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0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000613 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.446449D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.928069 6.677741 2 9 0 -2.006110 10.812600 2.835535 3 9 0 2.413130 9.468142 0.000798 4 8 0 1.073009 8.393337 4.472307 5 7 0 1.116980 11.170530 5.083945 6 7 0 2.152753 10.907457 5.912730 7 7 0 2.697714 12.553185 4.460938 8 7 0 -0.511529 7.358146 6.486403 9 7 0 3.789913 4.281113 11.977993 10 6 0 3.071457 11.761136 5.500670 11 6 0 1.461996 12.147013 4.227159 12 6 0 -0.104815 10.396326 5.145663 13 6 0 -0.064346 9.169081 4.193957 14 6 0 -1.365237 8.319777 4.372552 15 6 0 -1.374118 7.104625 3.433859 16 6 0 -1.499566 7.859569 5.800724 17 6 0 -2.209306 7.235739 8.040850 18 6 0 -0.891052 7.006971 7.765498 19 6 0 2.997799 4.743490 11.268004 20 6 0 0.109544 6.428576 8.681417 21 6 0 -0.108415 6.398051 10.064282 22 6 0 0.832823 5.843055 10.916304 23 6 0 2.017386 5.315482 10.389365 24 6 0 2.251039 5.348149 9.010232 25 6 0 1.300322 5.901978 8.167190 26 6 0 0.063039 9.652185 2.751834 27 6 0 1.188605 9.324844 1.997837 28 6 0 1.314175 9.798796 0.702210 29 6 0 0.354162 10.599458 0.106083 30 6 0 -0.774420 10.932153 0.846901 31 6 0 -0.898403 10.457634 2.141429 32 1 0 4.043101 11.818738 5.970593 33 1 0 0.791231 12.526668 3.469954 34 1 0 0.903479 7.945418 5.320816 35 1 0 -2.219672 8.957557 4.136228 36 1 0 -2.757846 7.022187 8.946075 37 1 0 -1.011499 6.825218 10.486025 38 1 0 0.658274 5.824910 11.985861 39 1 0 3.169601 4.939472 8.604963 40 1 0 1.475008 5.923533 7.098012 41 1 0 1.961647 8.704577 2.430975 42 1 0 0.486821 10.952761 -0.909209 43 1 0 -1.557522 11.555511 0.432302 44 1 0 -0.946457 11.045044 4.901380 45 1 0 -0.209678 10.061748 6.178053 46 1 0 -0.495231 6.482295 3.615017 47 1 0 -2.270974 6.503644 3.600210 48 1 0 -1.365273 7.427064 2.390297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904777 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648879 4.244153 4.790148 0.000000 5 N 5.472193 3.864862 5.515117 2.844087 0.000000 6 N 5.994981 5.174386 6.090185 3.092161 1.352375 7 N 7.660879 5.272337 5.430592 4.465885 2.190570 8 N 2.553165 5.243650 7.420834 2.763867 4.376436 9 N 9.348775 12.642736 13.124557 8.979269 10.106262 10 C 7.270102 5.812431 5.994981 4.048875 2.083856 11 C 6.606890 3.968002 5.093440 3.781731 1.344113 12 C 4.096416 3.020745 5.802689 2.419224 1.447751 13 C 4.035561 2.883907 4.879539 1.404576 2.488656 14 C 2.848971 2.997884 5.891267 2.441395 3.846333 15 C 3.717701 3.808738 5.631639 2.954249 5.045784 16 C 1.733180 4.215368 7.178847 2.944104 4.280485 17 C 1.717968 6.319061 9.539023 4.984789 5.940541 18 C 2.539572 6.326983 8.790082 4.077334 5.343981 19 C 8.191496 11.531685 12.231684 7.950327 9.115202 20 C 3.986024 7.607234 9.481488 4.743960 6.036792 21 C 4.704243 8.680109 10.819305 6.053686 7.005848 22 C 6.078561 9.902260 11.609776 6.934459 7.904375 23 C 6.760531 10.171882 11.194798 6.736216 7.952345 24 C 6.292493 9.279571 9.908104 5.590500 7.113504 25 C 4.975470 7.967010 8.980301 4.462141 6.107180 26 C 5.265369 2.373805 3.622844 2.358975 2.975719 27 C 6.429425 3.622342 2.346947 2.646521 3.596631 28 C 7.599838 4.074699 1.344995 4.030771 4.595666 29 C 7.843843 3.614723 2.351661 4.944454 5.068247 30 C 6.924225 2.342225 3.608281 4.796055 4.646155 31 C 5.600337 1.354548 4.065421 3.685211 3.637085 32 H 8.071106 6.887224 6.619709 4.774900 3.125460 33 H 6.764370 3.341501 4.901038 4.262456 2.133118 34 H 4.125937 4.781534 5.735880 0.974340 3.240839 35 H 2.849039 2.275653 6.230998 3.357535 4.114445 36 H 2.453816 7.229871 10.617893 6.047321 6.865789 37 H 4.432300 8.684381 11.342535 6.555072 7.252215 38 H 6.777207 10.756602 12.648889 7.951246 8.741997 39 H 7.114941 9.724604 9.752576 5.779595 7.445595 40 H 4.914982 7.361377 7.988414 3.627101 5.631662 41 H 6.571573 4.511156 2.587011 2.248018 3.719226 42 H 8.878010 4.500828 2.596704 5.987903 6.030126 43 H 7.363706 2.555127 4.506593 5.765473 5.379494 44 H 4.130247 2.333370 6.147288 3.360639 2.075295 45 H 3.542405 3.868253 6.737208 2.708957 2.046091 46 H 4.208197 4.652085 5.516921 2.616564 5.170737 47 H 3.467185 4.384289 6.609451 3.938746 5.954790 48 H 4.613282 3.474300 4.914472 3.348683 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474942 6.433520 0.000000 9 N 9.131054 11.230592 7.624179 0.000000 10 C 1.320067 1.359437 5.761577 9.920818 0.000000 11 C 2.203360 1.321600 5.650861 11.285699 2.088323 12 C 2.438495 3.602091 3.345675 9.962202 3.475261 13 C 3.300251 4.376348 2.955463 9.966883 4.273114 14 C 4.630820 5.868316 2.474251 10.036390 5.727116 15 C 5.748491 6.879064 3.182194 10.375050 6.761504 16 C 4.758320 6.437564 1.302996 8.884964 6.017185 17 C 6.085882 8.072784 2.305154 7.760254 7.403930 18 C 5.283113 7.386464 1.379655 6.861986 6.590372 19 C 8.208992 10.364243 6.481938 1.159880 9.083772 20 C 5.648071 7.875399 2.463315 5.387405 6.879409 21 C 6.533223 8.783935 3.726326 4.831219 7.726630 22 C 7.240589 9.496074 4.871017 3.508736 8.328520 23 C 7.164410 9.380482 5.079468 2.595287 8.158239 24 C 6.364753 8.532769 4.247539 3.509174 7.356392 25 C 5.555542 7.741290 2.868497 4.831924 6.676599 26 C 3.991726 4.275319 4.420378 11.307520 4.588502 27 C 4.331355 4.332028 5.187059 11.480834 4.663742 28 C 5.392760 4.860955 6.538108 12.795210 5.473942 29 C 6.086620 5.317335 7.208606 13.880494 6.150997 30 C 5.850775 5.267326 6.681812 13.746660 6.093894 31 C 4.871817 4.764821 5.351196 12.525483 5.361287 32 H 2.099332 2.151403 6.395904 9.642030 1.080850 33 H 3.231524 2.148821 6.124521 12.221620 3.147901 34 H 3.268750 5.018983 1.925027 8.128754 4.392287 35 H 5.106483 6.100382 3.316503 10.930577 6.141482 36 H 6.957764 8.970592 3.347954 7.718754 8.264939 37 H 6.898709 9.103271 4.065828 5.634891 8.117116 38 H 8.059074 10.298227 5.827804 3.491494 9.117013 39 H 6.625627 8.681258 4.887637 3.492214 7.495422 40 H 5.167565 7.238885 2.525571 5.645400 6.259213 41 H 4.124539 4.412974 4.937202 10.679660 4.471830 42 H 7.022551 6.023942 8.283298 14.882919 6.958474 43 H 6.649903 5.944098 7.440706 14.656565 6.867174 44 H 3.262953 3.968433 4.036666 10.874852 4.124993 45 H 2.523232 4.196269 2.737820 9.113275 3.756676 46 H 5.645650 6.911309 3.002039 9.651271 6.644028 47 H 6.656627 7.875638 3.486536 10.576448 7.732693 48 H 6.074305 6.860943 4.184700 11.331235 6.938528 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346477 1.553549 0.000000 14 C 4.760476 2.549201 1.563820 0.000000 15 C 5.839396 3.921313 2.560318 1.535518 0.000000 16 C 5.443266 2.968093 2.521186 1.506490 2.487514 17 C 7.221032 4.774966 4.810119 3.917142 4.683919 18 C 6.669086 4.355392 4.256062 3.668841 4.359586 19 C 10.331715 8.891785 8.888460 8.909163 9.276985 20 C 7.373606 5.318886 5.260979 4.931322 5.495012 21 C 8.341988 6.338693 6.491630 6.137461 6.787029 22 C 9.213056 7.410246 7.553629 7.333916 7.902477 23 C 9.216890 7.603626 7.587286 7.527946 7.942442 24 C 8.350146 6.780047 6.569401 6.589090 6.879165 25 C 7.385827 5.594926 5.321922 5.229745 5.568070 26 C 3.218359 2.512437 1.526216 2.538111 3.003437 27 C 3.606836 3.567887 2.533198 3.629261 3.682265 28 C 4.238071 4.702643 3.806463 4.778929 4.684803 29 C 4.539328 5.064513 4.351074 5.133813 5.125905 30 C 4.231263 4.383473 3.849079 4.427616 4.658536 31 C 3.574319 3.107887 2.562985 3.125104 3.624824 32 H 3.132000 4.461946 5.200791 6.636760 7.616044 33 H 1.080474 2.854690 3.539715 4.812792 5.838543 34 H 4.377377 2.655991 1.924538 2.487252 3.074896 35 H 4.871917 2.749843 2.166450 1.092095 2.154447 36 H 8.144880 5.732933 5.869132 4.953808 5.683839 37 H 8.579807 6.488017 6.780922 6.303443 7.067008 38 H 10.040539 8.262474 8.509961 8.263259 8.882851 39 H 8.604053 7.243329 6.914114 7.064313 7.216203 40 H 6.853734 5.129657 4.619169 4.608374 4.789417 41 H 3.914882 3.808124 2.725530 3.871169 3.833138 42 H 5.362787 6.109102 5.433931 6.185444 6.093724 43 H 4.885520 5.066541 4.698369 5.102207 5.371532 44 H 2.733049 1.090353 2.190389 2.807511 4.226513 45 H 3.308899 1.090307 2.180508 2.762176 4.198940 46 H 6.024491 4.220775 2.782023 2.169588 1.092042 47 H 6.795274 4.715257 3.510883 2.171454 1.092338 48 H 5.800469 4.242324 2.824929 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734817 6.613605 5.702110 0.000000 20 C 3.596577 2.537499 1.474666 4.227525 0.000000 21 C 4.716913 3.034756 2.503540 3.719555 1.400270 22 C 5.972900 4.411616 3.775450 2.453540 2.420886 23 C 6.316404 5.202675 4.266711 1.435407 2.792118 24 C 5.538521 4.939370 3.764809 2.453731 2.421042 25 C 4.155923 3.756643 2.486862 3.720023 1.399888 26 C 3.866644 6.243112 5.748415 10.258326 6.749353 27 C 4.882136 7.240729 6.554649 10.497523 7.363626 28 C 6.137800 8.534625 7.908689 11.833289 8.745128 29 C 6.585761 8.991468 8.551208 12.879040 9.538996 30 C 5.874263 8.214333 7.955353 12.693643 9.079825 31 C 4.527890 6.848521 6.598279 11.451035 7.747303 32 H 6.813592 8.023866 7.121843 8.900244 7.202450 33 H 5.697548 7.608563 7.193666 11.236387 8.050514 34 H 2.452001 4.194241 3.174507 7.071603 3.771576 35 H 2.120065 4.267415 4.329159 9.789923 5.699099 36 H 3.489657 1.079783 2.208826 6.611450 2.940126 37 H 4.822876 2.753570 2.729250 4.584709 2.161174 38 H 6.859449 5.077063 4.648564 2.675475 3.403656 39 H 6.179955 5.875687 4.633374 2.675764 3.404001 40 H 3.778794 4.023058 2.686562 4.593499 2.150984 41 H 4.904003 7.143180 6.283064 9.739451 6.904961 42 H 7.650933 10.059269 9.629036 13.897646 10.610876 43 H 6.517921 8.773554 8.655008 13.585544 9.854565 44 H 3.355890 5.095278 4.950987 9.787780 6.059339 45 H 2.579881 3.931266 3.509404 8.029905 4.423649 46 H 2.771803 4.805594 4.202197 8.590280 5.102651 47 H 2.697381 4.501006 4.416690 9.468536 5.611699 48 H 3.440365 5.716445 5.412408 10.249471 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005665 9.042157 8.997685 7.904405 6.702312 27 C 8.678475 9.580631 9.337002 8.131209 7.056161 28 C 10.061672 10.963910 10.697457 9.471495 8.420885 29 C 10.818111 11.820041 11.680437 10.509913 9.377792 30 C 10.293772 11.396272 11.419272 10.342847 9.121065 31 C 8.937332 10.064290 10.147512 9.121748 7.867540 32 H 7.960981 8.394923 8.119200 7.370170 6.881564 33 H 9.047346 10.006026 10.068908 9.184599 8.136935 34 H 5.091046 5.977827 5.817864 4.708877 3.526326 35 H 6.793401 8.061469 8.385648 7.534653 6.162432 36 H 2.942689 4.262049 5.272453 5.281614 4.281384 37 H 1.084389 2.133380 3.385674 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238483 9.025706 8.650147 7.391616 6.418416 42 H 11.896100 12.886876 12.719249 11.529070 10.418886 43 H 11.021540 12.176214 12.282549 11.252438 9.997909 44 H 6.996600 8.148977 8.469369 7.717594 6.493431 45 H 5.341882 6.429246 6.724731 6.024482 4.851850 46 H 6.461405 7.448567 7.318913 6.159273 4.927784 47 H 6.817041 7.974658 8.117535 7.145076 5.828676 48 H 7.844018 8.946146 8.937911 7.824523 6.542460 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558350 5.490942 6.267620 7.034727 7.088494 33 H 3.051002 3.546366 3.921117 3.901384 3.445888 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758591 4.040293 4.998824 5.055940 4.099689 36 H 7.296773 8.315931 9.604802 10.031297 9.209691 37 H 8.304461 9.118000 10.486847 11.128931 10.480259 38 H 10.013471 10.596765 11.980934 12.806949 12.337462 39 H 8.131390 8.173735 9.460927 10.592124 10.566695 40 H 5.897945 6.136997 7.479961 8.485731 8.320011 41 H 2.146071 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753123 3.993512 4.929161 4.988490 4.059697 45 H 3.461371 4.469053 5.690003 6.121754 5.431180 46 H 3.332409 3.678404 4.770490 5.475867 5.248013 47 H 4.010071 4.742937 5.666545 5.989654 5.425134 48 H 2.668697 3.205914 3.956538 4.270617 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983410 4.162814 0.000000 34 H 4.434694 5.028125 4.942281 0.000000 35 H 2.824041 7.125557 4.716779 3.490236 0.000000 36 H 7.846211 8.838171 8.537163 5.234516 5.212476 37 H 9.101622 8.418631 9.218548 5.621510 6.806355 38 H 10.990825 9.141470 10.837524 6.998537 8.928202 39 H 9.422104 7.418032 9.465226 4.995662 8.072104 40 H 7.124526 6.528370 7.565166 2.751925 5.623889 41 H 3.367036 5.153576 4.130100 3.169735 4.522755 42 H 3.386796 7.792863 4.663358 6.930434 6.063198 43 H 2.135623 7.880922 3.960696 6.556436 4.572403 44 H 2.822178 5.161153 2.695135 3.633988 2.562057 45 H 4.114049 4.606102 3.796241 2.540242 3.070564 46 H 4.258795 7.390725 6.181462 2.647049 3.061418 47 H 4.432385 8.586995 6.758023 3.887975 2.512298 48 H 3.076403 7.832996 5.641110 3.742174 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336658 0.000000 38 H 4.726907 2.457289 0.000000 39 H 6.291954 4.957421 4.303630 0.000000 40 H 4.747571 4.298184 4.956597 2.472028 0.000000 41 H 8.218915 8.789506 10.064150 7.331664 5.454563 42 H 11.095219 12.211999 13.878295 11.570497 9.507114 43 H 9.719883 11.124349 13.085651 11.528661 9.238349 44 H 5.985320 6.999958 8.945101 8.242357 6.076064 45 H 4.836738 5.447629 7.241186 6.599025 4.561723 46 H 5.816450 6.898904 8.475480 6.380506 4.040459 47 H 5.392977 7.007434 8.908441 7.556060 5.157861 48 H 6.714269 8.125773 9.936625 8.085498 5.700034 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476355 5.985461 4.539453 0.000000 45 H 4.538409 7.176928 6.087829 1.771893 0.000000 46 H 3.518059 6.435690 6.082405 4.762039 4.411710 47 H 4.911852 6.909047 6.005498 4.906292 4.853280 48 H 3.563999 5.171801 4.573267 4.423881 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729697 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662719708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238152781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000135 0.000024 -0.000035 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3656 3549. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3671 3510. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 -0.000000072 0.000002013 0.000001184 2 9 0.000000602 0.000001706 0.000001091 3 9 -0.000001324 -0.000000686 -0.000000914 4 8 -0.000000280 -0.000000772 0.000000207 5 7 0.000001561 0.000000100 -0.000000208 6 7 0.000002055 -0.000001165 -0.000000380 7 7 0.000002295 -0.000001377 -0.000000464 8 7 -0.000000660 0.000000352 0.000000173 9 7 -0.000000199 -0.000003010 -0.000002088 10 6 0.000002108 -0.000001903 -0.000000395 11 6 0.000001520 -0.000000968 0.000000063 12 6 0.000000645 -0.000000063 0.000000436 13 6 -0.000000321 0.000001055 0.000000056 14 6 -0.000000692 0.000001105 0.000000835 15 6 -0.000001630 0.000001679 0.000000554 16 6 0.000000123 0.000001254 0.000000800 17 6 0.000000146 0.000001389 0.000000825 18 6 0.000000108 0.000000450 0.000000128 19 6 0.000000111 -0.000002614 -0.000001429 20 6 -0.000000124 -0.000000255 -0.000000147 21 6 0.000000427 -0.000000370 0.000000007 22 6 0.000000467 -0.000001043 -0.000000564 23 6 -0.000000150 -0.000001669 -0.000001176 24 6 -0.000000574 -0.000001642 -0.000001251 25 6 -0.000000311 -0.000001102 -0.000000842 26 6 -0.000000420 0.000000518 0.000000384 27 6 -0.000000681 -0.000000158 -0.000000417 28 6 -0.000001433 0.000000013 0.000000286 29 6 -0.000000861 0.000000778 -0.000000012 30 6 -0.000000250 0.000001317 0.000000813 31 6 -0.000000303 0.000001313 0.000001015 32 1 0.000002396 -0.000002379 -0.000001099 33 1 0.000001779 0.000000011 0.000000350 34 1 -0.000000413 -0.000000223 -0.000000728 35 1 -0.000000393 0.000001758 0.000001083 36 1 0.000000500 0.000001532 0.000001099 37 1 0.000000957 0.000000145 0.000000379 38 1 0.000000850 -0.000001063 -0.000000427 39 1 -0.000000977 -0.000002256 -0.000001701 40 1 -0.000000971 -0.000000953 -0.000000750 41 1 -0.000001129 -0.000000601 -0.000000697 42 1 -0.000001081 0.000000782 0.000000291 43 1 -0.000000104 0.000001900 0.000001151 44 1 0.000001452 0.000000844 0.000000819 45 1 0.000001305 0.000000295 0.000000434 46 1 -0.000002057 0.000000702 0.000000043 47 1 -0.000002044 0.000001889 0.000000750 48 1 -0.000001952 0.000001373 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003010 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000092 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.47D-09 DEPred=-1.45D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00095 0.00227 0.00317 0.00623 0.00641 Eigenvalues --- 0.00942 0.01112 0.01296 0.01419 0.01645 Eigenvalues --- 0.01715 0.01844 0.01998 0.02093 0.02112 Eigenvalues --- 0.02148 0.02163 0.02174 0.02195 0.02210 Eigenvalues --- 0.02213 0.02223 0.02239 0.02245 0.02255 Eigenvalues --- 0.02268 0.02291 0.02304 0.02339 0.02379 Eigenvalues --- 0.02535 0.02972 0.03664 0.03937 0.04373 Eigenvalues --- 0.04798 0.05052 0.05396 0.05443 0.05649 Eigenvalues --- 0.05804 0.06301 0.06563 0.06685 0.07349 Eigenvalues --- 0.08319 0.08436 0.08974 0.09436 0.12151 Eigenvalues --- 0.13605 0.15181 0.15420 0.15573 0.15846 Eigenvalues --- 0.15973 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16014 0.16050 0.16116 0.16670 0.16945 Eigenvalues --- 0.19370 0.19969 0.21500 0.21816 0.22083 Eigenvalues --- 0.22640 0.23072 0.23242 0.23376 0.24019 Eigenvalues --- 0.24249 0.24487 0.24863 0.24938 0.25117 Eigenvalues --- 0.25253 0.25734 0.25873 0.26512 0.27209 Eigenvalues --- 0.28109 0.28972 0.29822 0.30126 0.30980 Eigenvalues --- 0.32219 0.33236 0.34411 0.34480 0.34613 Eigenvalues --- 0.34649 0.34790 0.34961 0.35156 0.35373 Eigenvalues --- 0.35501 0.35529 0.35544 0.35573 0.35626 Eigenvalues --- 0.35895 0.35971 0.36086 0.36276 0.37942 Eigenvalues --- 0.38702 0.39755 0.41383 0.42337 0.42600 Eigenvalues --- 0.42687 0.43619 0.44927 0.45804 0.46365 Eigenvalues --- 0.46660 0.46919 0.47098 0.47699 0.47893 Eigenvalues --- 0.48381 0.49261 0.49617 0.51660 0.52379 Eigenvalues --- 0.52924 0.53845 0.54842 0.57214 0.60225 Eigenvalues --- 0.63275 0.67359 1.27503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.33695119D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28307 0.01034 0.15678 0.28713 0.26268 Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 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 0.000018 0.000004 NO Predicted change in Energy=-8.789638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.928101 6.677754 2 9 0 -2.006113 10.812590 2.835527 3 9 0 2.413142 9.468143 0.000807 4 8 0 1.073013 8.393344 4.472314 5 7 0 1.116972 11.170545 5.083937 6 7 0 2.152754 10.907481 5.912715 7 7 0 2.697694 12.553208 4.460913 8 7 0 -0.511527 7.358145 6.486407 9 7 0 3.789900 4.281068 11.977986 10 6 0 3.071449 11.761164 5.500645 11 6 0 1.461976 12.147028 4.227145 12 6 0 -0.104817 10.396332 5.145662 13 6 0 -0.064344 9.169085 4.193960 14 6 0 -1.365233 8.319777 4.372556 15 6 0 -1.374106 7.104621 3.433870 16 6 0 -1.499562 7.859577 5.800731 17 6 0 -2.209298 7.235767 8.040862 18 6 0 -0.891049 7.006979 7.765505 19 6 0 2.997789 4.743455 11.268000 20 6 0 0.109544 6.428573 8.681421 21 6 0 -0.108417 6.398039 10.064286 22 6 0 0.832818 5.843033 10.916305 23 6 0 2.017379 5.315458 10.389363 24 6 0 2.251034 5.348135 9.010232 25 6 0 1.300320 5.901974 8.167192 26 6 0 0.063042 9.652184 2.751836 27 6 0 1.188611 9.324846 1.997842 28 6 0 1.314183 9.798795 0.702214 29 6 0 0.354168 10.599450 0.106082 30 6 0 -0.774417 10.932142 0.846897 31 6 0 -0.898401 10.457628 2.141426 32 1 0 4.043096 11.818775 5.970560 33 1 0 0.791203 12.526676 3.469943 34 1 0 0.903479 7.945420 5.320818 35 1 0 -2.219670 8.957552 4.136228 36 1 0 -2.757837 7.022227 8.946090 37 1 0 -1.011500 6.825205 10.486031 38 1 0 0.658267 5.824880 11.985862 39 1 0 3.169595 4.939457 8.604960 40 1 0 1.475009 5.923536 7.098014 41 1 0 1.961656 8.704584 2.430984 42 1 0 0.486827 10.952751 -0.909210 43 1 0 -1.557521 11.555495 0.432294 44 1 0 -0.946464 11.045043 4.901381 45 1 0 -0.209672 10.061757 6.178054 46 1 0 -0.495220 6.482292 3.615035 47 1 0 -2.270962 6.503638 3.600219 48 1 0 -1.365257 7.427053 2.390305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648874 4.244153 4.790148 0.000000 5 N 5.472176 3.864859 5.515110 2.844092 0.000000 6 N 5.994973 5.174385 6.090169 3.092164 1.352375 7 N 7.660862 5.272327 5.430575 4.465891 2.190570 8 N 2.553166 5.243653 7.420835 2.763870 4.376452 9 N 9.348777 12.642748 13.124558 8.979276 10.106302 10 C 7.270092 5.812425 5.994959 4.048880 2.083856 11 C 6.606869 3.967993 5.093435 3.781738 1.344112 12 C 4.096397 3.020749 5.802688 2.419224 1.447751 13 C 4.035554 2.883906 4.879539 1.404576 2.488656 14 C 2.848971 2.997883 5.891269 2.441394 3.846334 15 C 3.717712 3.808738 5.631643 2.954245 5.045784 16 C 1.733180 4.215366 7.178848 2.944102 4.280485 17 C 1.717968 6.319055 9.539022 4.984786 5.940535 18 C 2.539573 6.326984 8.790082 4.077335 5.343991 19 C 8.191498 11.531697 12.231686 7.950334 9.115240 20 C 3.986025 7.607239 9.481488 4.743963 6.036813 21 C 4.704244 8.680119 10.819308 6.053691 7.005875 22 C 6.078562 9.902273 11.609779 6.934465 7.904407 23 C 6.760533 10.171892 11.194799 6.736222 7.952379 24 C 6.292494 9.279577 9.908102 5.590504 7.113533 25 C 4.975472 7.967013 8.980300 4.462143 6.107203 26 C 5.265363 2.373805 3.622844 2.358975 2.975715 27 C 6.429422 3.622342 2.346947 2.646520 3.596626 28 C 7.599835 4.074698 1.344996 4.030770 4.595659 29 C 7.843839 3.614723 2.351661 4.944454 5.068240 30 C 6.924219 2.342225 3.608281 4.796055 4.646148 31 C 5.600329 1.354548 4.065421 3.685211 3.637080 32 H 8.071100 6.887218 6.619681 4.774904 3.125461 33 H 6.764344 3.341489 4.901042 4.262464 2.133118 34 H 4.125932 4.781534 5.735878 0.974340 3.240852 35 H 2.849036 2.275652 6.231000 3.357536 4.114447 36 H 2.453816 7.229864 10.617892 6.047318 6.865779 37 H 4.432301 8.684395 11.342541 6.555079 7.252241 38 H 6.777208 10.756617 12.648893 7.951253 8.742032 39 H 7.114943 9.724608 9.752573 5.779598 7.445624 40 H 4.914984 7.361376 7.988410 3.627101 5.631679 41 H 6.571572 4.511156 2.587011 2.248018 3.719222 42 H 8.878007 4.500828 2.596705 5.987902 6.030118 43 H 7.363699 2.555127 4.506593 5.765472 5.379487 44 H 4.130220 2.333376 6.147292 3.360639 2.075294 45 H 3.542389 3.868260 6.737204 2.708954 2.046092 46 H 4.208206 4.652087 5.516930 2.616563 5.170740 47 H 3.467203 4.384286 6.609455 3.938744 5.954791 48 H 4.613293 3.474303 4.914474 3.348677 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474964 6.433538 0.000000 9 N 9.131107 11.230654 7.624180 0.000000 10 C 1.320067 1.359437 5.761599 9.920884 0.000000 11 C 2.203360 1.321600 5.650875 11.285747 2.088324 12 C 2.438497 3.602091 3.345683 9.962224 3.475262 13 C 3.300252 4.376346 2.955468 9.966893 4.273114 14 C 4.630824 5.868315 2.474250 10.036390 5.727118 15 C 5.748492 6.879061 3.182184 10.375034 6.761503 16 C 4.758326 6.437564 1.302996 8.884965 6.017190 17 C 6.085884 8.072781 2.305154 7.760255 7.403932 18 C 5.283132 7.386478 1.379654 6.861987 6.590391 19 C 8.209042 10.364301 6.481939 1.159880 9.083834 20 C 5.648102 7.875428 2.463315 5.387405 6.879444 21 C 6.533262 8.783972 3.726328 4.831220 7.726673 22 C 7.240634 9.496121 4.871019 3.508737 8.328573 23 C 7.164456 9.380532 5.079469 2.595287 8.158294 24 C 6.364794 8.532812 4.247538 3.509174 7.356441 25 C 5.555575 7.741323 2.868495 4.831924 6.676637 26 C 3.991719 4.275310 4.420381 11.307528 4.588492 27 C 4.331343 4.332017 5.187061 11.480839 4.663728 28 C 5.392745 4.860937 6.538109 12.795214 5.473922 29 C 6.086607 5.317315 7.208608 13.880501 6.150976 30 C 5.850765 5.267307 6.681814 13.746669 6.093877 31 C 4.871810 4.764806 5.351198 12.525492 5.361276 32 H 2.099333 2.151403 6.395929 9.642110 1.080850 33 H 3.231524 2.148821 6.124531 12.221662 3.147901 34 H 3.268766 5.018999 1.925028 8.128762 4.392304 35 H 5.106488 6.100380 3.316504 10.930581 6.141483 36 H 6.957763 8.970584 3.347953 7.718756 8.264938 37 H 6.898747 9.103307 4.065833 5.634891 8.117157 38 H 8.059121 10.298277 5.827806 3.491495 9.117069 39 H 6.625667 8.681303 4.887635 3.492214 7.495471 40 H 5.167590 7.238910 2.525568 5.645400 6.259243 41 H 4.124528 4.412966 4.937204 10.679663 4.471817 42 H 7.022537 6.023920 8.283300 14.882925 6.958452 43 H 6.649893 5.944078 7.440708 14.656575 6.867158 44 H 3.262954 3.968433 4.036669 10.874872 4.124994 45 H 2.523234 4.196270 2.737830 9.113295 3.756678 46 H 5.645653 6.911312 3.002026 9.651247 6.644031 47 H 6.656630 7.875635 3.486527 10.576428 7.732694 48 H 6.074303 6.860937 4.184692 11.331217 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346476 1.553548 0.000000 14 C 4.760473 2.549200 1.563820 0.000000 15 C 5.839394 3.921313 2.560318 1.535518 0.000000 16 C 5.443263 2.968089 2.521185 1.506490 2.487515 17 C 7.221023 4.774955 4.810115 3.917141 4.683922 18 C 6.669095 4.355393 4.256064 3.668841 4.359581 19 C 10.331759 8.891805 8.888470 8.909163 9.276969 20 C 7.373627 5.318896 5.260984 4.931322 5.495002 21 C 8.342016 6.338708 6.491638 6.137463 6.787020 22 C 9.213092 7.410264 7.553638 7.333917 7.902465 23 C 9.216927 7.603644 7.587294 7.527945 7.942428 24 C 8.350178 6.780061 6.569407 6.589088 6.879149 25 C 7.385852 5.594936 5.321926 5.229743 5.568056 26 C 3.218354 2.512437 1.526215 2.538112 3.003439 27 C 3.606831 3.567886 2.533198 3.629263 3.682268 28 C 4.238063 4.702642 3.806463 4.778930 4.684807 29 C 4.539317 5.064513 4.351074 5.133814 5.125908 30 C 4.231251 4.383474 3.849079 4.427616 4.658538 31 C 3.574309 3.107888 2.562985 3.125104 3.624826 32 H 3.132000 4.461948 5.200791 6.636763 7.616044 33 H 1.080474 2.854689 3.539715 4.812788 5.838540 34 H 4.377391 2.655995 1.924538 2.487247 3.074884 35 H 4.871914 2.749846 2.166451 1.092095 2.154447 36 H 8.144867 5.732919 5.869127 4.953807 5.683843 37 H 8.579834 6.488033 6.780932 6.303448 7.067004 38 H 10.040577 8.262494 8.509971 8.263261 8.882840 39 H 8.604086 7.243342 6.914118 7.064309 7.216185 40 H 6.853752 5.129662 4.619169 4.608369 4.789402 41 H 3.914882 3.808123 2.725531 3.871171 3.833141 42 H 5.362776 6.109102 5.433930 6.185445 6.093728 43 H 4.885507 5.066542 4.698368 5.102207 5.371535 44 H 2.733048 1.090353 2.190388 2.807508 4.226511 45 H 3.308899 1.090307 2.180508 2.762180 4.198941 46 H 6.024494 4.220776 2.782025 2.169588 1.092042 47 H 6.795271 4.715257 3.510883 2.171453 1.092338 48 H 5.800465 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716914 3.034755 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792118 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756646 2.486863 3.720024 1.399888 26 C 3.866643 6.243108 5.748415 10.258333 6.749356 27 C 4.882136 7.240727 6.554649 10.497528 7.363627 28 C 6.137800 8.534623 7.908689 11.833293 8.745130 29 C 6.585760 8.991466 8.551209 12.879046 9.538999 30 C 5.874262 8.214329 7.955353 12.693651 9.079829 31 C 4.527888 6.848517 6.598280 11.451044 7.747307 32 H 6.813600 8.023873 7.121867 8.900319 7.202491 33 H 5.697542 7.608550 7.193669 11.236425 8.050529 34 H 2.451997 4.194238 3.174507 7.071611 3.771579 35 H 2.120065 4.267414 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822880 2.753568 2.729252 4.584709 2.161174 38 H 6.859451 5.077062 4.648564 2.675475 3.403656 39 H 6.179953 5.875690 4.633374 2.675765 3.404001 40 H 3.778792 4.023062 2.686563 4.593499 2.150984 41 H 4.904004 7.143179 6.283065 9.739454 6.904963 42 H 7.650933 10.059267 9.629036 13.897652 10.610878 43 H 6.517920 8.773550 8.655009 13.585554 9.854569 44 H 3.355882 5.095260 4.950984 9.787797 6.059344 45 H 2.579880 3.931256 3.509407 8.029924 4.423660 46 H 2.771802 4.805594 4.202187 8.590258 5.102636 47 H 2.697384 4.501013 4.416686 9.468518 5.611689 48 H 3.440366 5.716449 5.412403 10.249455 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005672 9.042165 8.997691 7.904408 6.702314 27 C 8.678479 9.580637 9.337005 8.131210 7.056161 28 C 10.061676 10.963915 10.697460 9.471495 8.420884 29 C 10.818118 11.820048 11.680442 10.509914 9.377792 30 C 10.293780 11.396281 11.419279 10.342849 9.121066 31 C 8.937340 10.064299 10.147519 9.121752 7.867542 32 H 7.961032 8.394985 8.119266 7.370228 6.881609 33 H 9.047368 10.006055 10.068940 9.184626 8.136954 34 H 5.091052 5.977834 5.817871 4.708882 3.526329 35 H 6.793407 8.061474 8.385651 7.534654 6.162432 36 H 2.942685 4.262047 5.272455 5.281618 4.281389 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238486 9.025709 8.650149 7.391616 6.418416 42 H 11.896106 12.886883 12.719254 11.529071 10.418886 43 H 11.021549 12.176225 12.282557 11.252441 9.997910 44 H 6.996611 8.148992 8.469384 7.717604 6.493437 45 H 5.341899 6.429264 6.724748 6.024495 4.851860 46 H 6.461389 7.448549 7.318892 6.159251 4.927764 47 H 6.817031 7.974645 8.117519 7.145059 5.828661 48 H 7.844010 8.946135 8.937896 7.824506 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558339 5.490924 6.267595 7.034703 7.088475 33 H 3.051000 3.546368 3.921118 3.901379 3.445878 34 H 3.196724 3.609195 4.993514 5.876997 5.634875 35 H 2.758592 4.040295 4.998825 5.055941 4.099690 36 H 7.296768 8.315928 9.604799 10.031293 9.209687 37 H 8.304470 9.118007 10.486854 11.128941 10.480270 38 H 10.013480 10.596771 11.980940 12.806958 12.337473 39 H 8.131391 8.173734 9.460925 10.592123 10.566695 40 H 5.897943 6.136994 7.479957 8.485728 8.320007 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753126 3.993515 4.929164 4.988496 4.059703 45 H 3.461372 4.469050 5.690001 6.121754 5.431183 46 H 3.332414 3.678412 4.770498 5.475875 5.248020 47 H 4.010071 4.742939 5.666547 5.989656 5.425134 48 H 2.668699 3.205915 3.956540 4.270621 3.875159 31 32 33 34 35 31 C 0.000000 32 H 6.397921 0.000000 33 H 2.983401 4.162814 0.000000 34 H 4.434692 5.028144 4.942292 0.000000 35 H 2.824042 7.125560 4.716772 3.490234 0.000000 36 H 7.846205 8.838175 8.537144 5.234512 5.212474 37 H 9.101633 8.418679 9.218569 5.621517 6.806364 38 H 10.990836 9.141537 10.837556 6.998545 8.928209 39 H 9.422105 7.418091 9.465254 4.995666 8.072102 40 H 7.124523 6.528405 7.565180 2.751924 5.623885 41 H 3.367036 5.153560 4.130107 3.169733 4.522757 42 H 3.386796 7.792835 4.663354 6.930432 6.063199 43 H 2.135623 7.880903 3.960683 6.556435 4.572403 44 H 2.822184 5.161154 2.695132 3.633990 2.562056 45 H 4.114053 4.606105 3.796241 2.540244 3.070572 46 H 4.258800 7.390728 6.181465 2.647036 3.061419 47 H 4.432384 8.586997 6.758018 3.887965 2.512296 48 H 3.076407 7.832990 5.641108 3.742162 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726903 2.457288 0.000000 39 H 6.291959 4.957422 4.303631 0.000000 40 H 4.747577 4.298185 4.956597 2.472027 0.000000 41 H 8.218914 8.789511 10.064155 7.331663 5.454560 42 H 11.095216 12.212008 13.878304 11.570496 9.507110 43 H 9.719877 11.124362 13.085664 11.528662 9.238346 44 H 5.985298 6.999970 8.945118 8.242367 6.076065 45 H 4.836725 5.447647 7.241207 6.599036 4.561727 46 H 5.816452 6.898893 8.475462 6.380482 4.040440 47 H 5.392988 7.007429 8.908428 7.556041 5.157847 48 H 6.714275 8.125771 9.936615 8.085478 5.700017 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985467 4.539460 0.000000 45 H 4.538405 7.176928 6.087833 1.771894 0.000000 46 H 3.518067 6.435698 6.082411 4.762038 4.411709 47 H 4.911856 6.909049 6.005498 4.906289 4.853283 48 H 3.563999 5.171805 4.573271 4.423884 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729695 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659780203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235213075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000028 0.000006 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3662 3474. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3657 3552. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000071 0.000001837 0.000001321 2 9 0.000000442 0.000001864 0.000001349 3 9 -0.000001589 -0.000000629 -0.000000743 4 8 -0.000000355 -0.000000349 -0.000000175 5 7 0.000001383 -0.000000439 0.000000294 6 7 0.000001789 -0.000001306 -0.000000507 7 7 0.000002211 -0.000001295 -0.000000250 8 7 -0.000000318 0.000000568 0.000000116 9 7 -0.000000060 -0.000003043 -0.000001951 10 6 0.000002060 -0.000001726 -0.000000737 11 6 0.000001900 -0.000000796 -0.000000211 12 6 0.000001201 0.000000408 0.000000369 13 6 -0.000000166 0.000000430 0.000000235 14 6 -0.000000501 0.000001390 0.000000641 15 6 -0.000001813 0.000001363 0.000000516 16 6 -0.000000248 0.000000987 0.000000687 17 6 0.000000194 0.000001196 0.000000868 18 6 -0.000000098 0.000000522 0.000000363 19 6 0.000000003 -0.000002551 -0.000001540 20 6 -0.000000097 -0.000000272 -0.000000166 21 6 0.000000479 -0.000000319 -0.000000134 22 6 0.000000378 -0.000000998 -0.000000502 23 6 -0.000000069 -0.000001726 -0.000001100 24 6 -0.000000608 -0.000001676 -0.000001367 25 6 -0.000000552 -0.000000999 -0.000000758 26 6 -0.000000362 0.000000612 0.000000207 27 6 -0.000000824 -0.000000106 -0.000000342 28 6 -0.000001218 0.000000042 -0.000000222 29 6 -0.000000822 0.000000717 0.000000288 30 6 -0.000000248 0.000001353 0.000000707 31 6 -0.000000191 0.000001214 0.000000681 32 1 0.000002293 -0.000002454 -0.000001046 33 1 0.000001746 0.000000021 0.000000310 34 1 -0.000000418 -0.000000431 -0.000000214 35 1 -0.000000262 0.000001800 0.000001076 36 1 0.000000460 0.000001477 0.000001046 37 1 0.000000972 0.000000170 0.000000320 38 1 0.000000920 -0.000001073 -0.000000485 39 1 -0.000000999 -0.000002233 -0.000001625 40 1 -0.000001001 -0.000000958 -0.000000816 41 1 -0.000001150 -0.000000634 -0.000000652 42 1 -0.000001016 0.000000749 0.000000279 43 1 -0.000000097 0.000001903 0.000001207 44 1 0.000001321 0.000000863 0.000000862 45 1 0.000001244 0.000000271 0.000000401 46 1 -0.000002019 0.000000783 0.000000070 47 1 -0.000002028 0.000001942 0.000000791 48 1 -0.000001940 0.000001531 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000346 RMS 0.000000079 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= -8.05D-11 DEPred=-8.79D-12 R= 9.16D+00 Trust test= 9.16D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00022 0.00272 0.00368 0.00537 0.00821 Eigenvalues --- 0.00877 0.00999 0.01226 0.01370 0.01591 Eigenvalues --- 0.01839 0.01943 0.02024 0.02077 0.02116 Eigenvalues --- 0.02145 0.02169 0.02170 0.02197 0.02208 Eigenvalues --- 0.02216 0.02225 0.02243 0.02249 0.02253 Eigenvalues --- 0.02267 0.02295 0.02343 0.02365 0.02487 Eigenvalues --- 0.02581 0.02852 0.03057 0.04020 0.04298 Eigenvalues --- 0.04652 0.04776 0.05222 0.05472 0.05577 Eigenvalues --- 0.05808 0.06026 0.06544 0.06636 0.07153 Eigenvalues --- 0.08032 0.08329 0.08557 0.09470 0.12635 Eigenvalues --- 0.12889 0.14563 0.15581 0.15714 0.15839 Eigenvalues --- 0.15942 0.15997 0.16003 0.16004 0.16010 Eigenvalues --- 0.16015 0.16036 0.16068 0.16807 0.17498 Eigenvalues --- 0.19057 0.19441 0.20706 0.21275 0.22042 Eigenvalues --- 0.22770 0.22778 0.23192 0.23642 0.23985 Eigenvalues --- 0.24208 0.24713 0.24844 0.24972 0.25045 Eigenvalues --- 0.25217 0.25455 0.25868 0.26965 0.27356 Eigenvalues --- 0.28425 0.28596 0.29343 0.30379 0.31049 Eigenvalues --- 0.32889 0.33747 0.34448 0.34475 0.34617 Eigenvalues --- 0.34685 0.34809 0.34904 0.35354 0.35463 Eigenvalues --- 0.35498 0.35519 0.35566 0.35625 0.35743 Eigenvalues --- 0.35875 0.36009 0.36213 0.37179 0.37380 Eigenvalues --- 0.38356 0.40029 0.41163 0.41683 0.42626 Eigenvalues --- 0.43447 0.43814 0.44739 0.45940 0.46533 Eigenvalues --- 0.46779 0.46821 0.47069 0.47734 0.47802 Eigenvalues --- 0.48282 0.48852 0.49067 0.51016 0.52575 Eigenvalues --- 0.52912 0.53618 0.54418 0.55615 0.59631 Eigenvalues --- 0.63229 0.68104 1.27109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.55338287D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08859 0.32638 0.01054 0.34488 0.22962 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.193908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.928085 6.677746 2 9 0 -2.006110 10.812595 2.835533 3 9 0 2.413134 9.468142 0.000800 4 8 0 1.073012 8.393340 4.472312 5 7 0 1.116977 11.170539 5.083940 6 7 0 2.152758 10.907470 5.912718 7 7 0 2.697703 12.553200 4.460921 8 7 0 -0.511528 7.358146 6.486405 9 7 0 3.789906 4.281092 11.977993 10 6 0 3.071456 11.761152 5.500652 11 6 0 1.461985 12.147021 4.227150 12 6 0 -0.104815 10.396329 5.145663 13 6 0 -0.064344 9.169083 4.193959 14 6 0 -1.365234 8.319778 4.372555 15 6 0 -1.374112 7.104624 3.433866 16 6 0 -1.499563 7.859575 5.800728 17 6 0 -2.209303 7.235751 8.040854 18 6 0 -0.891051 7.006973 7.765501 19 6 0 2.997794 4.743473 11.268005 20 6 0 0.109543 6.428572 8.681419 21 6 0 -0.108419 6.398040 10.064284 22 6 0 0.832818 5.843040 10.916305 23 6 0 2.017381 5.315470 10.389366 24 6 0 2.251038 5.348144 9.010234 25 6 0 1.300322 5.901976 8.167192 26 6 0 0.063042 9.652184 2.751836 27 6 0 1.188608 9.324844 1.997839 28 6 0 1.314178 9.798796 0.702212 29 6 0 0.354164 10.599455 0.106083 30 6 0 -0.774418 10.932149 0.846901 31 6 0 -0.898401 10.457632 2.141429 32 1 0 4.043103 11.818761 5.970567 33 1 0 0.791214 12.526672 3.469948 34 1 0 0.903479 7.945416 5.320817 35 1 0 -2.219671 8.957556 4.136229 36 1 0 -2.757842 7.022205 8.946081 37 1 0 -1.011504 6.825204 10.486028 38 1 0 0.658266 5.824890 11.985862 39 1 0 3.169600 4.939468 8.604964 40 1 0 1.475011 5.923537 7.098015 41 1 0 1.961652 8.704579 2.430976 42 1 0 0.486822 10.952757 -0.909209 43 1 0 -1.557521 11.555505 0.432300 44 1 0 -0.946459 11.045043 4.901382 45 1 0 -0.209671 10.061751 6.178054 46 1 0 -0.495229 6.482290 3.615030 47 1 0 -2.270971 6.503645 3.600213 48 1 0 -1.365262 7.427057 2.390301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904768 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648876 4.244153 4.790151 0.000000 5 N 5.472186 3.864859 5.515115 2.844091 0.000000 6 N 5.994982 5.174385 6.090175 3.092163 1.352376 7 N 7.660873 5.272329 5.430584 4.465891 2.190570 8 N 2.553165 5.243650 7.420836 2.763868 4.376446 9 N 9.348777 12.642741 13.124561 8.979273 10.106284 10 C 7.270102 5.812426 5.994969 4.048879 2.083857 11 C 6.606879 3.967994 5.093438 3.781736 1.344112 12 C 4.096407 3.020746 5.802690 2.419223 1.447752 13 C 4.035557 2.883905 4.879540 1.404577 2.488656 14 C 2.848969 2.997881 5.891269 2.441395 3.846334 15 C 3.717704 3.808736 5.631642 2.954247 5.045784 16 C 1.733180 4.215365 7.178847 2.944102 4.280485 17 C 1.717968 6.319056 9.539023 4.984787 5.940542 18 C 2.539573 6.326982 8.790083 4.077334 5.343990 19 C 8.191499 11.531690 12.231689 7.950330 9.115224 20 C 3.986026 7.607235 9.481490 4.743961 6.036806 21 C 4.704244 8.680113 10.819310 6.053689 7.005867 22 C 6.078562 9.902266 11.609781 6.934463 7.904396 23 C 6.760533 10.171886 11.194802 6.736219 7.952365 24 C 6.292495 9.279573 9.908105 5.590501 7.113520 25 C 4.975472 7.967010 8.980303 4.462141 6.107193 26 C 5.265365 2.373804 3.622845 2.358976 2.975717 27 C 6.429423 3.622342 2.346947 2.646523 3.596629 28 C 7.599835 4.074698 1.344996 4.030772 4.595662 29 C 7.843840 3.614723 2.351662 4.944456 5.068243 30 C 6.924220 2.342225 3.608281 4.796056 4.646150 31 C 5.600331 1.354547 4.065421 3.685212 3.637081 32 H 8.071109 6.887219 6.619692 4.774904 3.125461 33 H 6.764355 3.341491 4.901043 4.262461 2.133118 34 H 4.125934 4.781533 5.735880 0.974339 3.240850 35 H 2.849036 2.275651 6.230999 3.357537 4.114447 36 H 2.453816 7.229865 10.617892 6.047319 6.865787 37 H 4.432301 8.684388 11.342542 6.555077 7.252236 38 H 6.777208 10.756608 12.648895 7.951251 8.742020 39 H 7.114943 9.724604 9.752576 5.779595 7.445610 40 H 4.914985 7.361375 7.988413 3.627099 5.631671 41 H 6.571574 4.511156 2.587010 2.248022 3.719227 42 H 8.878006 4.500828 2.596706 5.987905 6.030121 43 H 7.363700 2.555127 4.506593 5.765474 5.379488 44 H 4.130233 2.333372 6.147291 3.360639 2.075294 45 H 3.542399 3.868256 6.737206 2.708954 2.046092 46 H 4.208196 4.652087 5.516932 2.616567 5.170743 47 H 3.467191 4.384282 6.609452 3.938747 5.954791 48 H 4.613287 3.474303 4.914470 3.348679 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474957 6.433532 0.000000 9 N 9.131084 11.230629 7.624180 0.000000 10 C 1.320067 1.359437 5.761592 9.920858 0.000000 11 C 2.203360 1.321601 5.650868 11.285726 2.088324 12 C 2.438498 3.602092 3.345678 9.962213 3.475263 13 C 3.300252 4.376347 2.955466 9.966889 4.273114 14 C 4.630823 5.868315 2.474251 10.036391 5.727118 15 C 5.748492 6.879062 3.182189 10.375043 6.761504 16 C 4.758325 6.437565 1.302996 8.884966 6.017189 17 C 6.085890 8.072787 2.305153 7.760256 7.403938 18 C 5.283129 7.386476 1.379654 6.861987 6.590388 19 C 8.209022 10.364279 6.481940 1.159880 9.083810 20 C 5.648094 7.875420 2.463315 5.387406 6.879435 21 C 6.533252 8.783962 3.726327 4.831220 7.726663 22 C 7.240620 9.496106 4.871019 3.508737 8.328557 23 C 7.164438 9.380513 5.079469 2.595287 8.158273 24 C 6.364776 8.532795 4.247539 3.509174 7.356421 25 C 5.555562 7.741311 2.868496 4.831925 6.676623 26 C 3.991721 4.275313 4.420379 11.307525 4.588495 27 C 4.331347 4.332023 5.187060 11.480839 4.663734 28 C 5.392750 4.860944 6.538109 12.795215 5.473929 29 C 6.086611 5.317322 7.208608 13.880500 6.150983 30 C 5.850767 5.267311 6.681813 13.746665 6.093881 31 C 4.871811 4.764810 5.351196 12.525488 5.361278 32 H 2.099333 2.151402 6.395923 9.642080 1.080850 33 H 3.231524 2.148822 6.124526 12.221644 3.147901 34 H 3.268763 5.018997 1.925027 8.128759 4.392301 35 H 5.106487 6.100381 3.316503 10.930580 6.141484 36 H 6.957770 8.970593 3.347953 7.718756 8.264945 37 H 6.898740 9.103300 4.065831 5.634891 8.117150 38 H 8.059107 10.298262 5.827805 3.491495 9.117053 39 H 6.625647 8.681283 4.887637 3.492215 7.495449 40 H 5.167577 7.238899 2.525570 5.645401 6.259230 41 H 4.124534 4.412973 4.937206 10.679666 4.471824 42 H 7.022541 6.023928 8.283299 14.882925 6.958459 43 H 6.649895 5.944082 7.440706 14.656571 6.867161 44 H 3.262955 3.968432 4.036667 10.874862 4.124994 45 H 2.523235 4.196270 2.737824 9.113283 3.756678 46 H 5.645655 6.911316 3.002030 9.651259 6.644035 47 H 6.656631 7.875636 3.486534 10.576444 7.732695 48 H 6.074303 6.860939 4.184696 11.331226 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760473 2.549199 1.563820 0.000000 15 C 5.839394 3.921312 2.560318 1.535518 0.000000 16 C 5.443263 2.968089 2.521185 1.506489 2.487514 17 C 7.221030 4.774961 4.810117 3.917140 4.683917 18 C 6.669093 4.355393 4.256064 3.668841 4.359581 19 C 10.331741 8.891795 8.888467 8.909164 9.276978 20 C 7.373620 5.318892 5.260983 4.931322 5.495006 21 C 8.342008 6.338703 6.491637 6.137462 6.787023 22 C 9.213079 7.410257 7.553635 7.333917 7.902470 23 C 9.216912 7.603635 7.587291 7.527946 7.942435 24 C 8.350164 6.780053 6.569405 6.589090 6.879158 25 C 7.385841 5.594931 5.321925 5.229744 5.568064 26 C 3.218355 2.512436 1.526215 2.538111 3.003438 27 C 3.606833 3.567887 2.533198 3.629263 3.682267 28 C 4.238066 4.702643 3.806462 4.778929 4.684805 29 C 4.539320 5.064513 4.351074 5.133814 5.125907 30 C 4.231252 4.383472 3.849078 4.427616 4.658537 31 C 3.574310 3.107886 2.562984 3.125104 3.624825 32 H 3.132000 4.461950 5.200792 6.636763 7.616046 33 H 1.080474 2.854689 3.539713 4.812787 5.838539 34 H 4.377388 2.655995 1.924539 2.487249 3.074888 35 H 4.871914 2.749844 2.166451 1.092095 2.154447 36 H 8.144875 5.732926 5.869130 4.953806 5.683838 37 H 8.579828 6.488029 6.780931 6.303446 7.067004 38 H 10.040564 8.262486 8.509968 8.263260 8.882844 39 H 8.604070 7.243333 6.914116 7.064312 7.216195 40 H 6.853743 5.129658 4.619169 4.608373 4.789411 41 H 3.914884 3.808126 2.725533 3.871172 3.833140 42 H 5.362779 6.109102 5.433930 6.185444 6.093726 43 H 4.885509 5.066541 4.698368 5.102206 5.371534 44 H 2.733047 1.090353 2.190388 2.807508 4.226511 45 H 3.308899 1.090307 2.180507 2.762178 4.198940 46 H 6.024497 4.220777 2.782028 2.169589 1.092042 47 H 6.795271 4.715255 3.510883 2.171453 1.092338 48 H 5.800465 4.242324 2.824929 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734819 6.613608 5.702112 0.000000 20 C 3.596578 2.537500 1.474667 4.227526 0.000000 21 C 4.716914 3.034756 2.503541 3.719556 1.400270 22 C 5.972901 4.411617 3.775451 2.453541 2.420886 23 C 6.316404 5.202677 4.266711 1.435408 2.792118 24 C 5.538522 4.939372 3.764810 2.453732 2.421042 25 C 4.155923 3.756645 2.486863 3.720024 1.399888 26 C 3.866643 6.243109 5.748415 10.258331 6.749355 27 C 4.882136 7.240728 6.554650 10.497528 7.363628 28 C 6.137800 8.534623 7.908689 11.833293 8.745130 29 C 6.585760 8.991466 8.551209 12.879045 9.538999 30 C 5.874262 8.214330 7.955353 12.693648 9.079827 31 C 4.527887 6.848517 6.598279 11.451040 7.747305 32 H 6.813600 8.023879 7.121865 8.900293 7.202482 33 H 5.697543 7.608556 7.193668 11.236408 8.050524 34 H 2.451998 4.194239 3.174507 7.071608 3.771578 35 H 2.120065 4.267413 4.329159 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822879 2.753570 2.729252 4.584709 2.161174 38 H 6.859450 5.077063 4.648564 2.675476 3.403656 39 H 6.179955 5.875690 4.633375 2.675765 3.404001 40 H 3.778794 4.023061 2.686563 4.593499 2.150984 41 H 4.904005 7.143182 6.283067 9.739457 6.904966 42 H 7.650932 10.059267 9.629036 13.897652 10.610878 43 H 6.517920 8.773550 8.655008 13.585550 9.854568 44 H 3.355884 5.095269 4.950986 9.787789 6.059343 45 H 2.579880 3.931263 3.509407 8.029914 4.423655 46 H 2.771800 4.805588 4.202187 8.590269 5.102640 47 H 2.697384 4.501008 4.416689 9.468533 5.611696 48 H 3.440366 5.716446 5.412404 10.249463 6.538362 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005670 9.042162 8.997689 7.904407 6.702313 27 C 8.678480 9.580637 9.337006 8.131211 7.056162 28 C 10.061676 10.963915 10.697460 9.471497 8.420886 29 C 10.818117 11.820047 11.680441 10.509915 9.377793 30 C 10.293777 11.396277 11.419276 10.342848 9.121066 31 C 8.937337 10.064294 10.147516 9.121749 7.867541 32 H 7.961022 8.394968 8.119244 7.370207 6.881594 33 H 9.047361 10.006044 10.068926 9.184614 8.136946 34 H 5.091051 5.977832 5.817868 4.708879 3.526327 35 H 6.793405 8.061472 8.385650 7.534655 6.162433 36 H 2.942687 4.262048 5.272455 5.281617 4.281387 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238489 9.025712 8.650152 7.391619 6.418419 42 H 11.896105 12.886882 12.719254 11.529072 10.418888 43 H 11.021545 12.176220 12.282553 11.252440 9.997910 44 H 6.996607 8.148986 8.469376 7.717598 6.493434 45 H 5.341893 6.429256 6.724738 6.024486 4.851853 46 H 6.461393 7.448555 7.318901 6.159261 4.927773 47 H 6.817037 7.974654 8.117531 7.145073 5.828673 48 H 7.844013 8.946139 8.937903 7.824514 6.542452 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394091 1.384320 32 H 5.558342 5.490931 6.267604 7.034710 7.088479 33 H 3.051000 3.546368 3.921118 3.901380 3.445879 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758592 4.040295 4.998824 5.055941 4.099689 36 H 7.296770 8.315930 9.604800 10.031294 9.209687 37 H 8.304468 9.118007 10.486854 11.128939 10.480266 38 H 10.013477 10.596771 11.980940 12.806956 12.337469 39 H 8.131390 8.173736 9.460927 10.592125 10.566695 40 H 5.897944 6.136996 7.479960 8.485731 8.320009 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753125 3.993514 4.929162 4.988493 4.059699 45 H 3.461371 4.469051 5.690001 6.121754 5.431181 46 H 3.332416 3.678414 4.770500 5.475877 5.248021 47 H 4.010070 4.742938 5.666544 5.989653 5.425131 48 H 2.668698 3.205912 3.956537 4.270619 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397923 0.000000 33 H 2.983402 4.162814 0.000000 34 H 4.434693 5.028142 4.942290 0.000000 35 H 2.824041 7.125561 4.716773 3.490235 0.000000 36 H 7.846206 8.838183 8.537153 5.234514 5.212474 37 H 9.101629 8.418672 9.218564 5.621516 6.806360 38 H 10.990831 9.141519 10.837544 6.998542 8.928206 39 H 9.422104 7.418067 9.465240 4.995663 8.072104 40 H 7.124524 6.528391 7.565173 2.751922 5.623888 41 H 3.367036 5.153568 4.130107 3.169737 4.522758 42 H 3.386796 7.792844 4.663355 6.930435 6.063198 43 H 2.135623 7.880907 3.960685 6.556436 4.572403 44 H 2.822180 5.161155 2.695131 3.633991 2.562056 45 H 4.114050 4.606107 3.796241 2.540244 3.070570 46 H 4.258801 7.390732 6.181467 2.647042 3.061419 47 H 4.432382 8.586999 6.758017 3.887970 2.512294 48 H 3.076407 7.832992 5.641107 3.742165 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336652 0.000000 38 H 4.726905 2.457288 0.000000 39 H 6.291957 4.957422 4.303631 0.000000 40 H 4.747575 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789514 10.064157 7.331665 5.454563 42 H 11.095216 12.212006 13.878302 11.570498 9.507114 43 H 9.719878 11.124357 13.085658 11.528662 9.238347 44 H 5.985309 6.999968 8.945111 8.242361 6.076063 45 H 4.836733 5.447643 7.241198 6.599026 4.561721 46 H 5.816445 6.898894 8.475468 6.380495 4.040450 47 H 5.392981 7.007432 8.908437 7.556056 5.157860 48 H 6.714270 8.125771 9.936619 8.085487 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476358 5.985463 4.539455 0.000000 45 H 4.538409 7.176928 6.087831 1.771895 0.000000 46 H 3.518069 6.435700 6.082412 4.762040 4.411710 47 H 4.911855 6.909045 6.005495 4.906289 4.853281 48 H 3.563996 5.171802 4.573271 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660076027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235509003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3658 3564. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3657 3469. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000083 0.000002004 0.000001499 2 9 0.000000254 0.000001991 0.000001383 3 9 -0.000001796 -0.000000510 -0.000000561 4 8 -0.000000501 0.000000016 -0.000000980 5 7 0.000001444 -0.000001103 0.000000197 6 7 0.000001479 -0.000001188 -0.000000316 7 7 0.000002069 -0.000001579 -0.000000686 8 7 -0.000000275 0.000000326 -0.000000043 9 7 0.000000152 -0.000003299 -0.000001775 10 6 0.000001944 -0.000001609 -0.000000736 11 6 0.000001960 -0.000000151 -0.000000027 12 6 0.000001727 0.000000893 0.000000379 13 6 0.000000108 -0.000000101 0.000000747 14 6 -0.000000509 0.000001397 0.000000380 15 6 -0.000002014 0.000001112 0.000000401 16 6 -0.000000271 0.000000876 0.000000656 17 6 0.000000295 0.000001364 0.000001060 18 6 -0.000000199 0.000000476 0.000000447 19 6 -0.000000645 -0.000002065 -0.000002083 20 6 -0.000000168 -0.000000192 -0.000000299 21 6 0.000000503 -0.000000280 0.000000005 22 6 0.000000415 -0.000001080 -0.000000481 23 6 0.000000290 -0.000001993 -0.000000871 24 6 -0.000000691 -0.000001677 -0.000001253 25 6 -0.000000404 -0.000000988 -0.000000762 26 6 -0.000000083 0.000000599 0.000000082 27 6 -0.000001062 0.000000009 -0.000000120 28 6 -0.000000813 -0.000000060 -0.000000638 29 6 -0.000000951 0.000000713 0.000000494 30 6 -0.000000369 0.000001329 0.000000702 31 6 -0.000000021 0.000001096 0.000000427 32 1 0.000002263 -0.000002526 -0.000000996 33 1 0.000001811 0.000000002 0.000000387 34 1 -0.000000656 -0.000000404 -0.000000013 35 1 -0.000000127 0.000001707 0.000001122 36 1 0.000000420 0.000001474 0.000001098 37 1 0.000000954 0.000000176 0.000000301 38 1 0.000000901 -0.000001098 -0.000000556 39 1 -0.000001031 -0.000002217 -0.000001616 40 1 -0.000001002 -0.000000941 -0.000000836 41 1 -0.000001107 -0.000000643 -0.000000513 42 1 -0.000000930 0.000000728 0.000000232 43 1 -0.000000134 0.000001862 0.000001244 44 1 0.000001326 0.000000764 0.000001021 45 1 0.000001153 0.000000327 0.000000379 46 1 -0.000001925 0.000000851 0.000000117 47 1 -0.000001947 0.000002012 0.000000800 48 1 -0.000001917 0.000001599 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000548 RMS 0.000000113 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 1.68D-10 DEPred=-1.19D-11 R=-1.41D+01 Trust test=-1.41D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00024 0.00282 0.00381 0.00555 0.00717 Eigenvalues --- 0.00998 0.01190 0.01319 0.01547 0.01744 Eigenvalues --- 0.01835 0.01979 0.02018 0.02110 0.02138 Eigenvalues --- 0.02152 0.02161 0.02184 0.02200 0.02204 Eigenvalues --- 0.02213 0.02220 0.02238 0.02246 0.02262 Eigenvalues --- 0.02280 0.02286 0.02335 0.02379 0.02512 Eigenvalues --- 0.02690 0.02945 0.03447 0.04120 0.04430 Eigenvalues --- 0.04703 0.05227 0.05382 0.05519 0.05594 Eigenvalues --- 0.05847 0.06094 0.06717 0.06938 0.07337 Eigenvalues --- 0.07712 0.08421 0.09003 0.09398 0.12950 Eigenvalues --- 0.13292 0.15018 0.15619 0.15859 0.15876 Eigenvalues --- 0.15982 0.15986 0.16000 0.16004 0.16009 Eigenvalues --- 0.16016 0.16048 0.16111 0.17206 0.18391 Eigenvalues --- 0.19574 0.19856 0.21363 0.21621 0.21954 Eigenvalues --- 0.22706 0.22832 0.23199 0.23469 0.23968 Eigenvalues --- 0.24092 0.24538 0.24802 0.24968 0.24995 Eigenvalues --- 0.25308 0.25445 0.25830 0.26276 0.27130 Eigenvalues --- 0.28513 0.28826 0.29417 0.30349 0.30770 Eigenvalues --- 0.32803 0.33366 0.34042 0.34381 0.34600 Eigenvalues --- 0.34625 0.34832 0.34914 0.35327 0.35354 Eigenvalues --- 0.35436 0.35504 0.35529 0.35567 0.35624 Eigenvalues --- 0.35853 0.35931 0.36103 0.36284 0.37101 Eigenvalues --- 0.38895 0.40270 0.40749 0.42027 0.42665 Eigenvalues --- 0.43079 0.44041 0.45248 0.45847 0.46329 Eigenvalues --- 0.46635 0.46890 0.47049 0.47713 0.47743 Eigenvalues --- 0.48250 0.48564 0.49002 0.50814 0.52651 Eigenvalues --- 0.52869 0.53109 0.54319 0.55690 0.59625 Eigenvalues --- 0.63775 0.68396 1.27385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.79770193D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25810 0.31308 0.32661 0.00598 0.09624 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.046861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.928084 6.677747 2 9 0 -2.006114 10.812595 2.835530 3 9 0 2.413136 9.468146 0.000803 4 8 0 1.073010 8.393341 4.472310 5 7 0 1.116977 11.170536 5.083942 6 7 0 2.152752 10.907466 5.912726 7 7 0 2.697709 12.553189 4.460925 8 7 0 -0.511529 7.358145 6.486404 9 7 0 3.789909 4.281096 11.977989 10 6 0 3.071455 11.761144 5.500660 11 6 0 1.461990 12.147016 4.227152 12 6 0 -0.104817 10.396329 5.145663 13 6 0 -0.064346 9.169084 4.193958 14 6 0 -1.365236 8.319777 4.372553 15 6 0 -1.374110 7.104622 3.433864 16 6 0 -1.499565 7.859573 5.800727 17 6 0 -2.209303 7.235753 8.040855 18 6 0 -0.891051 7.006975 7.765501 19 6 0 2.997796 4.743477 11.268002 20 6 0 0.109543 6.428574 8.681418 21 6 0 -0.108417 6.398045 10.064284 22 6 0 0.832820 5.843045 10.916304 23 6 0 2.017383 5.315473 10.389364 24 6 0 2.251038 5.348145 9.010232 25 6 0 1.300321 5.901977 8.167190 26 6 0 0.063040 9.652186 2.751835 27 6 0 1.188607 9.324847 1.997840 28 6 0 1.314178 9.798798 0.702213 29 6 0 0.354164 10.599456 0.106083 30 6 0 -0.774420 10.932149 0.846900 31 6 0 -0.898404 10.457632 2.141428 32 1 0 4.043100 11.818749 5.970580 33 1 0 0.791223 12.526666 3.469945 34 1 0 0.903477 7.945417 5.320815 35 1 0 -2.219673 8.957553 4.136227 36 1 0 -2.757842 7.022206 8.946082 37 1 0 -1.011501 6.825210 10.486028 38 1 0 0.658270 5.824896 11.985861 39 1 0 3.169599 4.939468 8.604961 40 1 0 1.475009 5.923536 7.098013 41 1 0 1.961650 8.704582 2.430979 42 1 0 0.486823 10.952759 -0.909209 43 1 0 -1.557523 11.555504 0.432298 44 1 0 -0.946461 11.045045 4.901382 45 1 0 -0.209676 10.061752 6.178054 46 1 0 -0.495223 6.482293 3.615027 47 1 0 -2.270966 6.503640 3.600213 48 1 0 -1.365263 7.427057 2.390300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648877 4.244153 4.790148 0.000000 5 N 5.472185 3.864864 5.515112 2.844088 0.000000 6 N 5.994976 5.174389 6.090178 3.092162 1.352375 7 N 7.660871 5.272336 5.430577 4.465883 2.190570 8 N 2.553166 5.243652 7.420835 2.763869 4.376443 9 N 9.348776 12.642741 13.124556 8.979272 10.106277 10 C 7.270097 5.812432 5.994969 4.048874 2.083856 11 C 6.606880 3.968002 5.093431 3.781730 1.344112 12 C 4.096407 3.020749 5.802689 2.419223 1.447751 13 C 4.035557 2.883907 4.879540 1.404576 2.488655 14 C 2.848971 2.997884 5.891269 2.441394 3.846333 15 C 3.717708 3.808739 5.631641 2.954245 5.045782 16 C 1.733180 4.215367 7.178847 2.944103 4.280484 17 C 1.717968 6.319058 9.539023 4.984787 5.940538 18 C 2.539573 6.326983 8.790082 4.077334 5.343985 19 C 8.191497 11.531690 12.231684 7.950329 9.115216 20 C 3.986025 7.607236 9.481488 4.743961 6.036800 21 C 4.704244 8.680114 10.819306 6.053689 7.005859 22 C 6.078562 9.902266 11.609777 6.934462 7.904388 23 C 6.760532 10.171886 11.194798 6.736218 7.952357 24 C 6.292494 9.279574 9.908102 5.590501 7.113514 25 C 4.975472 7.967012 8.980300 4.462141 6.107188 26 C 5.265367 2.373805 3.622844 2.358975 2.975717 27 C 6.429424 3.622342 2.346947 2.646520 3.596627 28 C 7.599837 4.074698 1.344996 4.030770 4.595662 29 C 7.843841 3.614723 2.351661 4.944454 5.068244 30 C 6.924222 2.342225 3.608281 4.796055 4.646153 31 C 5.600333 1.354548 4.065421 3.685211 3.637084 32 H 8.071102 6.887225 6.619694 4.774900 3.125460 33 H 6.764359 3.341500 4.901030 4.262454 2.133118 34 H 4.125934 4.781533 5.735878 0.974340 3.240846 35 H 2.849037 2.275654 6.230999 3.357536 4.114449 36 H 2.453816 7.229867 10.617893 6.047319 6.865783 37 H 4.432300 8.684389 11.342539 6.555076 7.252227 38 H 6.777207 10.756609 12.648891 7.951250 8.742011 39 H 7.114942 9.724605 9.752573 5.779596 7.445605 40 H 4.914984 7.361377 7.988412 3.627100 5.631667 41 H 6.571573 4.511156 2.587011 2.248018 3.719222 42 H 8.878009 4.500828 2.596705 5.987902 6.030123 43 H 7.363702 2.555127 4.506593 5.765472 5.379493 44 H 4.130234 2.333375 6.147290 3.360639 2.075295 45 H 3.542397 3.868258 6.737206 2.708956 2.046091 46 H 4.208202 4.652087 5.516927 2.616561 5.170736 47 H 3.467196 4.384288 6.609452 3.938743 5.954790 48 H 4.613289 3.474303 4.914472 3.348678 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474950 6.433526 0.000000 9 N 9.131073 11.230613 7.624179 0.000000 10 C 1.320067 1.359437 5.761585 9.920841 0.000000 11 C 2.203360 1.321600 5.650865 11.285716 2.088324 12 C 2.438496 3.602091 3.345678 9.962211 3.475262 13 C 3.300252 4.376345 2.955466 9.966887 4.273113 14 C 4.630822 5.868314 2.474251 10.036389 5.727116 15 C 5.748490 6.879059 3.182188 10.375040 6.761500 16 C 4.758321 6.437562 1.302996 8.884965 6.017185 17 C 6.085881 8.072781 2.305154 7.760255 7.403929 18 C 5.283120 7.386469 1.379654 6.861986 6.590378 19 C 8.209010 10.364263 6.481938 1.159880 9.083794 20 C 5.648082 7.875409 2.463315 5.387405 6.879422 21 C 6.533238 8.783950 3.726327 4.831220 7.726647 22 C 7.240607 9.496092 4.871018 3.508737 8.328540 23 C 7.164426 9.380499 5.079468 2.595287 8.158258 24 C 6.364767 8.532782 4.247538 3.509174 7.356408 25 C 5.555553 7.741299 2.868496 4.831924 6.676611 26 C 3.991723 4.275312 4.420379 11.307523 4.588497 27 C 4.331350 4.332017 5.187060 11.480835 4.663733 28 C 5.392754 4.860941 6.538109 12.795211 5.473931 29 C 6.086616 5.317323 7.208608 13.880496 6.150988 30 C 5.850772 5.267317 6.681813 13.746664 6.093888 31 C 4.871816 4.764815 5.351197 12.525486 5.361284 32 H 2.099332 2.151403 6.395913 9.642059 1.080850 33 H 3.231524 2.148821 6.124524 12.221635 3.147901 34 H 3.268759 5.018988 1.925027 8.128758 4.392294 35 H 5.106487 6.100383 3.316503 10.930579 6.141485 36 H 6.957761 8.970588 3.347953 7.718755 8.264936 37 H 6.898725 9.103288 4.065831 5.634891 8.117134 38 H 8.059092 10.298247 5.827805 3.491495 9.117035 39 H 6.625640 8.681270 4.887636 3.492214 7.495437 40 H 5.167572 7.238890 2.525570 5.645400 6.259221 41 H 4.124533 4.412962 4.937204 10.679661 4.471820 42 H 7.022546 6.023930 8.283299 14.882921 6.958464 43 H 6.649901 5.944091 7.440707 14.656569 6.867169 44 H 3.262953 3.968435 4.036668 10.874859 4.124994 45 H 2.523232 4.196270 2.737825 9.113282 3.756676 46 H 5.645649 6.911305 3.002031 9.651257 6.644025 47 H 6.656627 7.875634 3.486531 10.576438 7.732691 48 H 6.074303 6.860937 4.184696 11.331224 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346473 1.553548 0.000000 14 C 4.760474 2.549201 1.563820 0.000000 15 C 5.839392 3.921313 2.560317 1.535518 0.000000 16 C 5.443263 2.968091 2.521185 1.506490 2.487515 17 C 7.221027 4.774960 4.810117 3.917141 4.683920 18 C 6.669089 4.355392 4.256063 3.668841 4.359582 19 C 10.331730 8.891792 8.888464 8.909162 9.276976 20 C 7.373613 5.318890 5.260981 4.931322 5.495006 21 C 8.341999 6.338700 6.491634 6.137462 6.787024 22 C 9.213070 7.410254 7.553633 7.333916 7.902470 23 C 9.216903 7.603633 7.587289 7.527945 7.942434 24 C 8.350155 6.780052 6.569404 6.589089 6.879156 25 C 7.385834 5.594930 5.321924 5.229744 5.568062 26 C 3.218353 2.512437 1.526215 2.538112 3.003438 27 C 3.606828 3.567887 2.533198 3.629263 3.682266 28 C 4.238062 4.702642 3.806463 4.778929 4.684805 29 C 4.539320 5.064513 4.351074 5.133814 5.125907 30 C 4.231257 4.383474 3.849079 4.427617 4.658538 31 C 3.574314 3.107889 2.562985 3.125105 3.624826 32 H 3.132000 4.461948 5.200791 6.636761 7.616041 33 H 1.080474 2.854690 3.539711 4.812789 5.838539 34 H 4.377381 2.655994 1.924538 2.487248 3.074885 35 H 4.871918 2.749847 2.166452 1.092095 2.154447 36 H 8.144873 5.732925 5.869129 4.953807 5.683841 37 H 8.579820 6.488025 6.780928 6.303446 7.067006 38 H 10.040554 8.262482 8.509965 8.263260 8.882844 39 H 8.604062 7.243333 6.914115 7.064311 7.216192 40 H 6.853737 5.129659 4.619169 4.608372 4.789408 41 H 3.914874 3.808123 2.725531 3.871170 3.833138 42 H 5.362779 6.109102 5.433930 6.185445 6.093727 43 H 4.885515 5.066542 4.698369 5.102207 5.371535 44 H 2.733050 1.090353 2.190389 2.807511 4.226514 45 H 3.308899 1.090307 2.180508 2.762179 4.198941 46 H 6.024488 4.220775 2.782024 2.169588 1.092042 47 H 6.795271 4.715257 3.510883 2.171453 1.092338 48 H 5.800465 4.242326 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734817 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716913 3.034755 2.503540 3.719555 1.400270 22 C 5.972900 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538521 4.939372 3.764810 2.453731 2.421042 25 C 4.155923 3.756645 2.486863 3.720024 1.399888 26 C 3.866644 6.243110 5.748415 10.258329 6.749354 27 C 4.882136 7.240728 6.554649 10.497524 7.363626 28 C 6.137800 8.534623 7.908689 11.833290 8.745129 29 C 6.585761 8.991467 8.551209 12.879042 9.538998 30 C 5.874263 8.214331 7.955353 12.693646 9.079827 31 C 4.527889 6.848519 6.598279 11.451039 7.747305 32 H 6.813594 8.023867 7.121851 8.900271 7.202465 33 H 5.697545 7.608557 7.193667 11.236400 8.050519 34 H 2.451998 4.194239 3.174507 7.071607 3.771578 35 H 2.120065 4.267415 4.329159 9.789925 5.699100 36 H 3.489656 1.079783 2.208826 6.611451 2.940126 37 H 4.822878 2.753569 2.729251 4.584709 2.161174 38 H 6.859449 5.077063 4.648564 2.675476 3.403656 39 H 6.179954 5.875689 4.633374 2.675765 3.404001 40 H 3.778793 4.023061 2.686563 4.593498 2.150984 41 H 4.904004 7.143180 6.283064 9.739452 6.904962 42 H 7.650933 10.059268 9.629036 13.897648 10.610877 43 H 6.517921 8.773552 8.655008 13.585548 9.854567 44 H 3.355887 5.095269 4.950985 9.787786 6.059341 45 H 2.579880 3.931260 3.509405 8.029912 4.423654 46 H 2.771802 4.805593 4.202190 8.590267 5.102641 47 H 2.697383 4.501010 4.416688 9.468527 5.611693 48 H 3.440366 5.716448 5.412405 10.249462 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005669 9.042161 8.997687 7.904406 6.702313 27 C 8.678477 9.580634 9.337003 8.131209 7.056160 28 C 10.061674 10.963912 10.697458 9.471494 8.420884 29 C 10.818115 11.820044 11.680439 10.509913 9.377792 30 C 10.293776 11.396276 11.419275 10.342847 9.121065 31 C 8.937336 10.064294 10.147515 9.121749 7.867541 32 H 7.961001 8.394947 8.119223 7.370190 6.881579 33 H 9.047356 10.006037 10.068919 9.184607 8.136940 34 H 5.091050 5.977831 5.817867 4.708879 3.526327 35 H 6.793404 8.061472 8.385649 7.534654 6.162432 36 H 2.942687 4.262048 5.272454 5.281616 4.281387 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238485 9.025707 8.650147 7.391615 6.418416 42 H 11.896103 12.886879 12.719251 11.529070 10.418886 43 H 11.021544 12.176219 12.282552 11.252439 9.997909 44 H 6.996605 8.148983 8.469375 7.717597 6.493433 45 H 5.341890 6.429254 6.724737 6.024486 4.851853 46 H 6.461395 7.448556 7.318900 6.159259 4.927772 47 H 6.817035 7.974651 8.117527 7.145067 5.828668 48 H 7.844013 8.946139 8.937902 7.824513 6.542451 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558344 5.490932 6.267608 7.034717 7.088487 33 H 3.050995 3.546358 3.921108 3.901375 3.445880 34 H 3.196725 3.609195 4.993514 5.876997 5.634876 35 H 2.758592 4.040294 4.998825 5.055942 4.099690 36 H 7.296770 8.315930 9.604801 10.031295 9.209689 37 H 8.304466 9.118004 10.486851 11.128937 10.480265 38 H 10.013475 10.596768 11.980936 12.806953 12.337467 39 H 8.131389 8.173734 9.460925 10.592123 10.566694 40 H 5.897944 6.136995 7.479959 8.485730 8.320009 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993514 4.929162 4.988493 4.059701 45 H 3.461372 4.469051 5.690002 6.121755 5.431182 46 H 3.332413 3.678409 4.770495 5.475872 5.248018 47 H 4.010071 4.742938 5.666545 5.989655 5.425134 48 H 2.668698 3.205914 3.956539 4.270620 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397929 0.000000 33 H 2.983405 4.162814 0.000000 34 H 4.434693 5.028134 4.942283 0.000000 35 H 2.824042 7.125561 4.716779 3.490234 0.000000 36 H 7.846208 8.838170 8.537155 5.234514 5.212475 37 H 9.101628 8.418652 9.218559 5.621515 6.806360 38 H 10.990830 9.141496 10.837538 6.998541 8.928206 39 H 9.422104 7.418051 9.465233 4.995664 8.072103 40 H 7.124524 6.528379 7.565168 2.751924 5.623887 41 H 3.367036 5.153565 4.130094 3.169734 4.522757 42 H 3.386796 7.792851 4.663350 6.930433 6.063200 43 H 2.135623 7.880916 3.960690 6.556435 4.572404 44 H 2.822182 5.161154 2.695136 3.633990 2.562060 45 H 4.114052 4.606103 3.796242 2.540245 3.070570 46 H 4.258798 7.390722 6.181459 2.647037 3.061419 47 H 4.432385 8.586993 6.758019 3.887966 2.512296 48 H 3.076407 7.832991 5.641106 3.742164 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336653 0.000000 38 H 4.726905 2.457288 0.000000 39 H 6.291956 4.957422 4.303631 0.000000 40 H 4.747574 4.298185 4.956597 2.472027 0.000000 41 H 8.218915 8.789509 10.064152 7.331662 5.454561 42 H 11.095217 12.212004 13.878299 11.570496 9.507112 43 H 9.719880 11.124356 13.085657 11.528661 9.238347 44 H 5.985310 6.999965 8.945108 8.242361 6.076064 45 H 4.836731 5.447639 7.241195 6.599028 4.561723 46 H 5.816450 6.898897 8.475470 6.380492 4.040447 47 H 5.392983 7.007432 8.908435 7.556049 5.157853 48 H 6.714272 8.125772 9.936619 8.085485 5.700024 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476356 5.985464 4.539457 0.000000 45 H 4.538407 7.176928 6.087832 1.771894 0.000000 46 H 3.518063 6.435696 6.082410 4.762040 4.411708 47 H 4.911853 6.909048 6.005499 4.906293 4.853282 48 H 3.563997 5.171804 4.573271 4.423885 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663052607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238485487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3670 3558. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3670 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000001983 0.000001297 2 9 0.000000406 0.000001832 0.000001357 3 9 -0.000001608 -0.000000616 -0.000000726 4 8 -0.000000438 -0.000000414 -0.000000120 5 7 0.000001435 -0.000000402 0.000000274 6 7 0.000001772 -0.000001303 -0.000000584 7 7 0.000002191 -0.000001236 -0.000000277 8 7 -0.000000387 0.000000437 0.000000103 9 7 0.000000021 -0.000003146 -0.000001872 10 6 0.000002101 -0.000001778 -0.000000703 11 6 0.000001796 -0.000000716 -0.000000110 12 6 0.000001199 0.000000323 0.000000380 13 6 -0.000000143 0.000000416 0.000000172 14 6 -0.000000547 0.000001365 0.000000639 15 6 -0.000001765 0.000001378 0.000000495 16 6 -0.000000245 0.000001021 0.000000640 17 6 0.000000217 0.000001260 0.000000862 18 6 -0.000000082 0.000000473 0.000000345 19 6 -0.000000372 -0.000002331 -0.000001847 20 6 -0.000000047 -0.000000261 -0.000000217 21 6 0.000000474 -0.000000367 -0.000000068 22 6 0.000000640 -0.000001174 -0.000000586 23 6 0.000000039 -0.000001780 -0.000001004 24 6 -0.000000601 -0.000001696 -0.000001046 25 6 -0.000000540 -0.000000966 -0.000000757 26 6 -0.000000468 0.000000590 0.000000222 27 6 -0.000000849 -0.000000086 -0.000000313 28 6 -0.000001140 0.000000027 -0.000000219 29 6 -0.000000863 0.000000714 0.000000270 30 6 -0.000000275 0.000001338 0.000000733 31 6 -0.000000054 0.000001218 0.000000722 32 1 0.000002313 -0.000002434 -0.000001053 33 1 0.000001726 0.000000036 0.000000357 34 1 -0.000000362 -0.000000365 -0.000000283 35 1 -0.000000266 0.000001837 0.000001077 36 1 0.000000465 0.000001524 0.000001056 37 1 0.000000941 0.000000174 0.000000300 38 1 0.000000898 -0.000001106 -0.000000530 39 1 -0.000001038 -0.000002196 -0.000001625 40 1 -0.000001001 -0.000000908 -0.000000820 41 1 -0.000001125 -0.000000625 -0.000000650 42 1 -0.000001029 0.000000740 0.000000275 43 1 -0.000000095 0.000001882 0.000001186 44 1 0.000001382 0.000000882 0.000000831 45 1 0.000001247 0.000000253 0.000000397 46 1 -0.000002043 0.000000760 0.000000068 47 1 -0.000002057 0.000001935 0.000000783 48 1 -0.000001936 0.000001510 0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 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 0.000000278 RMS 0.000000068 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.96D-11 DEPred=-1.05D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00160 0.00300 0.00455 0.00644 0.00815 Eigenvalues --- 0.01005 0.01201 0.01325 0.01563 0.01822 Eigenvalues --- 0.01896 0.01935 0.02020 0.02086 0.02124 Eigenvalues --- 0.02157 0.02172 0.02175 0.02199 0.02208 Eigenvalues --- 0.02216 0.02241 0.02242 0.02258 0.02280 Eigenvalues --- 0.02285 0.02306 0.02341 0.02467 0.02544 Eigenvalues --- 0.02945 0.03147 0.03701 0.03876 0.04386 Eigenvalues --- 0.04772 0.05227 0.05537 0.05581 0.05697 Eigenvalues --- 0.05826 0.06279 0.06735 0.07297 0.07536 Eigenvalues --- 0.08047 0.08438 0.08999 0.09452 0.12783 Eigenvalues --- 0.13525 0.14870 0.15399 0.15837 0.15943 Eigenvalues --- 0.15952 0.15990 0.16001 0.16002 0.16012 Eigenvalues --- 0.16017 0.16025 0.16085 0.16579 0.18788 Eigenvalues --- 0.19674 0.19706 0.21857 0.22105 0.22462 Eigenvalues --- 0.22729 0.23002 0.23262 0.23671 0.24154 Eigenvalues --- 0.24465 0.24715 0.24896 0.24962 0.25093 Eigenvalues --- 0.25721 0.25837 0.26063 0.26805 0.28557 Eigenvalues --- 0.29187 0.29593 0.30284 0.30583 0.31641 Eigenvalues --- 0.32300 0.33156 0.34387 0.34469 0.34633 Eigenvalues --- 0.34734 0.34851 0.35095 0.35167 0.35392 Eigenvalues --- 0.35479 0.35509 0.35532 0.35580 0.35636 Eigenvalues --- 0.35819 0.35966 0.36095 0.36337 0.38195 Eigenvalues --- 0.38669 0.40044 0.41275 0.41979 0.42665 Eigenvalues --- 0.43360 0.44148 0.45432 0.45930 0.46590 Eigenvalues --- 0.46806 0.47050 0.47190 0.47677 0.47785 Eigenvalues --- 0.48263 0.48459 0.49115 0.52326 0.52675 Eigenvalues --- 0.53067 0.54130 0.54790 0.57179 0.60116 Eigenvalues --- 0.63789 0.68391 1.28209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.48813045D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54226 0.31044 0.03941 0.11385 -0.00595 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13761 D71 3.10451 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02641 0.00000 0.00000 0.00000 0.00000 -0.02641 D73 2.83188 0.00000 0.00000 0.00000 0.00000 2.83188 D74 -0.30746 0.00000 0.00000 0.00000 0.00000 -0.30746 D75 -0.32088 0.00000 0.00000 0.00000 0.00000 -0.32088 D76 2.82296 0.00000 0.00000 0.00000 0.00000 2.82296 D77 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02738 D79 -0.01115 0.00000 0.00000 0.00000 0.00000 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D82 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00001 0.00001 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.593365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.928076 6.677746 2 9 0 -2.006111 10.812600 2.835537 3 9 0 2.413128 9.468141 0.000799 4 8 0 1.073010 8.393340 4.472311 5 7 0 1.116983 11.170535 5.083938 6 7 0 2.152768 10.907459 5.912708 7 7 0 2.697709 12.553193 4.460914 8 7 0 -0.511531 7.358147 6.486407 9 7 0 3.789903 4.281096 11.977992 10 6 0 3.071464 11.761142 5.500640 11 6 0 1.461988 12.147020 4.227149 12 6 0 -0.104811 10.396331 5.145669 13 6 0 -0.064345 9.169086 4.193963 14 6 0 -1.365235 8.319778 4.372555 15 6 0 -1.374102 7.104626 3.433864 16 6 0 -1.499567 7.859573 5.800729 17 6 0 -2.209308 7.235743 8.040855 18 6 0 -0.891055 7.006972 7.765502 19 6 0 2.997791 4.743479 11.268005 20 6 0 0.109540 6.428574 8.681420 21 6 0 -0.108425 6.398038 10.064285 22 6 0 0.832812 5.843039 10.916307 23 6 0 2.017379 5.315475 10.389367 24 6 0 2.251039 5.348155 9.010235 25 6 0 1.300323 5.901985 8.167193 26 6 0 0.063041 9.652190 2.751839 27 6 0 1.188606 9.324848 1.997841 28 6 0 1.314174 9.798797 0.702212 29 6 0 0.354159 10.599456 0.106084 30 6 0 -0.774422 10.932151 0.846903 31 6 0 -0.898403 10.457635 2.141432 32 1 0 4.043115 11.818744 5.970550 33 1 0 0.791215 12.526675 3.469951 34 1 0 0.903472 7.945412 5.320812 35 1 0 -2.219674 8.957550 4.136227 36 1 0 -2.757847 7.022189 8.946080 37 1 0 -1.011513 6.825196 10.486029 38 1 0 0.658257 5.824884 11.985863 39 1 0 3.169604 4.939484 8.604965 40 1 0 1.475015 5.923549 7.098016 41 1 0 1.961650 8.704584 2.430979 42 1 0 0.486816 10.952757 -0.909209 43 1 0 -1.557527 11.555506 0.432304 44 1 0 -0.946457 11.045044 4.901393 45 1 0 -0.209663 10.061754 6.178060 46 1 0 -0.495213 6.482300 3.615029 47 1 0 -2.270956 6.503639 3.600209 48 1 0 -1.365251 7.427061 2.390300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904775 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648882 4.244153 4.790149 0.000000 5 N 5.472199 3.864860 5.515109 2.844087 0.000000 6 N 5.994996 5.174385 6.090163 3.092154 1.352375 7 N 7.660885 5.272328 5.430576 4.465887 2.190570 8 N 2.553166 5.243650 7.420837 2.763871 4.376446 9 N 9.348774 12.642738 13.124561 8.979272 10.106278 10 C 7.270115 5.812425 5.994957 4.048872 2.083856 11 C 6.606891 3.967994 5.093436 3.781735 1.344112 12 C 4.096418 3.020750 5.802692 2.419224 1.447751 13 C 4.035563 2.883906 4.879541 1.404576 2.488652 14 C 2.848974 2.997884 5.891266 2.441393 3.846334 15 C 3.717711 3.808740 5.631630 2.954237 5.045777 16 C 1.733181 4.215367 7.178848 2.944106 4.280490 17 C 1.717969 6.319061 9.539026 4.984792 5.940552 18 C 2.539572 6.326983 8.790085 4.077337 5.343993 19 C 8.191495 11.531686 12.231688 7.950329 9.115216 20 C 3.986025 7.607234 9.481491 4.743963 6.036805 21 C 4.704242 8.680113 10.819312 6.053693 7.005870 22 C 6.078560 9.902265 11.609783 6.934466 7.904397 23 C 6.760530 10.171883 11.194802 6.736218 7.952359 24 C 6.292493 9.279568 9.908103 5.590498 7.113508 25 C 4.975472 7.967007 8.980300 4.462138 6.107183 26 C 5.265371 2.373805 3.622845 2.358975 2.975710 27 C 6.429428 3.622342 2.346947 2.646521 3.596621 28 C 7.599839 4.074698 1.344996 4.030771 4.595658 29 C 7.843843 3.614723 2.351662 4.944455 5.068241 30 C 6.924224 2.342224 3.608281 4.796055 4.646149 31 C 5.600336 1.354548 4.065421 3.685211 3.637080 32 H 8.071123 6.887218 6.619676 4.774896 3.125460 33 H 6.764366 3.341492 4.901045 4.262463 2.133119 34 H 4.125935 4.781530 5.735879 0.974340 3.240850 35 H 2.849039 2.275657 6.230997 3.357537 4.114455 36 H 2.453818 7.229872 10.617896 6.047325 6.865801 37 H 4.432300 8.684391 11.342547 6.555083 7.252245 38 H 6.777205 10.756609 12.648899 7.951255 8.742024 39 H 7.114942 9.724599 9.752572 5.779590 7.445594 40 H 4.914985 7.361371 7.988409 3.627093 5.631656 41 H 6.571577 4.511156 2.587012 2.248018 3.719216 42 H 8.878009 4.500828 2.596705 5.987903 6.030120 43 H 7.363703 2.555125 4.506594 5.765472 5.379489 44 H 4.130239 2.333379 6.147297 3.360639 2.075297 45 H 3.542416 3.868263 6.737207 2.708955 2.046091 46 H 4.208204 4.652087 5.516915 2.616549 5.170726 47 H 3.467200 4.384291 6.609438 3.938736 5.954788 48 H 4.613293 3.474307 4.914456 3.348669 5.237439 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474957 6.433533 0.000000 9 N 9.131078 11.230626 7.624178 0.000000 10 C 1.320067 1.359437 5.761594 9.920854 0.000000 11 C 2.203360 1.321600 5.650870 11.285722 2.088323 12 C 2.438496 3.602091 3.345678 9.962206 3.475261 13 C 3.300245 4.376343 2.955466 9.966885 4.273109 14 C 4.630822 5.868315 2.474250 10.036387 5.727116 15 C 5.748480 6.879052 3.182189 10.375037 6.761492 16 C 4.758330 6.437569 1.302995 8.884963 6.017194 17 C 6.085903 8.072798 2.305154 7.760253 7.403951 18 C 5.283134 7.386480 1.379654 6.861985 6.590394 19 C 8.209014 10.364274 6.481937 1.159880 9.083805 20 C 5.648093 7.875420 2.463314 5.387404 6.879436 21 C 6.533258 8.783968 3.726327 4.831219 7.726670 22 C 7.240624 9.496110 4.871018 3.508737 8.328562 23 C 7.164432 9.380509 5.079467 2.595287 8.158269 24 C 6.364762 8.532784 4.247537 3.509174 7.356409 25 C 5.555550 7.741302 2.868495 4.831923 6.676613 26 C 3.991711 4.275305 4.420381 11.307522 4.588485 27 C 4.331334 4.332012 5.187062 11.480837 4.663720 28 C 5.392740 4.860937 6.538110 12.795213 5.473918 29 C 6.086604 5.317317 7.208609 13.880498 6.150976 30 C 5.850763 5.267309 6.681813 13.746663 6.093877 31 C 4.871808 4.764807 5.351197 12.525485 5.361275 32 H 2.099332 2.151403 6.395923 9.642076 1.080850 33 H 3.231524 2.148821 6.124528 12.221640 3.147901 34 H 3.268761 5.018999 1.925026 8.128761 4.392302 35 H 5.106494 6.100387 3.316503 10.930577 6.141490 36 H 6.957787 8.970608 3.347953 7.718751 8.264962 37 H 6.898754 9.103312 4.065832 5.634891 8.117165 38 H 8.059115 10.298269 5.827805 3.491497 9.117063 39 H 6.625627 8.681268 4.887635 3.492214 7.495430 40 H 5.167558 7.238886 2.525569 5.645399 6.259213 41 H 4.124515 4.412960 4.937207 10.679663 4.471807 42 H 7.022535 6.023924 8.283300 14.882923 6.958452 43 H 6.649893 5.944082 7.440706 14.656567 6.867159 44 H 3.262957 3.968436 4.036662 10.874850 4.124996 45 H 2.523234 4.196269 2.737827 9.113274 3.756676 46 H 5.645632 6.911296 3.002030 9.651252 6.644011 47 H 6.656622 7.875630 3.486531 10.576434 7.732686 48 H 6.074290 6.860927 4.184696 11.331221 6.938510 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346473 1.553548 0.000000 14 C 4.760474 2.549204 1.563821 0.000000 15 C 5.839388 3.921313 2.560315 1.535518 0.000000 16 C 5.443268 2.968095 2.521188 1.506491 2.487516 17 C 7.221039 4.774969 4.810121 3.917143 4.683922 18 C 6.669096 4.355394 4.256064 3.668841 4.359583 19 C 10.331735 8.891787 8.888462 8.909160 9.276973 20 C 7.373620 5.318889 5.260981 4.931321 5.495006 21 C 8.342011 6.338702 6.491636 6.137462 6.787024 22 C 9.213081 7.410254 7.553634 7.333916 7.902469 23 C 9.216907 7.603627 7.587287 7.527943 7.942432 24 C 8.350154 6.780043 6.569399 6.589086 6.879154 25 C 7.385833 5.594922 5.321919 5.229741 5.568061 26 C 3.218349 2.512437 1.526216 2.538113 3.003435 27 C 3.606828 3.567888 2.533199 3.629262 3.682258 28 C 4.238064 4.702645 3.806464 4.778928 4.684795 29 C 4.539320 5.064517 4.351075 5.133812 5.125900 30 C 4.231253 4.383477 3.849080 4.427615 4.658533 31 C 3.574310 3.107891 2.562986 3.125104 3.624823 32 H 3.132000 4.461947 5.200785 6.636761 7.616030 33 H 1.080474 2.854691 3.539715 4.812791 5.838538 34 H 4.377390 2.655995 1.924535 2.487242 3.074872 35 H 4.871922 2.749856 2.166455 1.092095 2.154446 36 H 8.144888 5.732936 5.869135 4.953810 5.683843 37 H 8.579836 6.488032 6.780933 6.303447 7.067007 38 H 10.040568 8.262484 8.509968 8.263260 8.882843 39 H 8.604057 7.243321 6.914109 7.064308 7.216190 40 H 6.853731 5.129647 4.619163 4.608369 4.789407 41 H 3.914876 3.808123 2.725532 3.871170 3.833130 42 H 5.362779 6.109106 5.433932 6.185443 6.093719 43 H 4.885510 5.066545 4.698369 5.102205 5.371531 44 H 2.733051 1.090353 2.190388 2.807511 4.226514 45 H 3.308898 1.090306 2.180509 2.762187 4.198945 46 H 6.024481 4.220770 2.782019 2.169587 1.092042 47 H 6.795269 4.715260 3.510881 2.171454 1.092338 48 H 5.800458 4.242326 2.824927 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734816 6.613604 5.702109 0.000000 20 C 3.596577 2.537499 1.474666 4.227524 0.000000 21 C 4.716913 3.034754 2.503540 3.719555 1.400270 22 C 5.972899 4.411614 3.775450 2.453541 2.420886 23 C 6.316402 5.202674 4.266710 1.435407 2.792117 24 C 5.538519 4.939371 3.764810 2.453731 2.421042 25 C 4.155922 3.756645 2.486863 3.720023 1.399889 26 C 3.866646 6.243114 5.748416 10.258327 6.749355 27 C 4.882138 7.240732 6.554652 10.497525 7.363629 28 C 6.137801 8.534626 7.908691 11.833291 8.745131 29 C 6.585761 8.991470 8.551210 12.879043 9.538999 30 C 5.874263 8.214333 7.955353 12.693645 9.079827 31 C 4.527889 6.848522 6.598280 11.451037 7.747305 32 H 6.813604 8.023893 7.121870 8.900287 7.202482 33 H 5.697548 7.608565 7.193672 11.236404 8.050524 34 H 2.451996 4.194242 3.174509 7.071609 3.771580 35 H 2.120065 4.267417 4.329159 9.789923 5.699100 36 H 3.489658 1.079784 2.208825 6.611447 2.940124 37 H 4.822879 2.753568 2.729252 4.584709 2.161176 38 H 6.859449 5.077060 4.648564 2.675477 3.403656 39 H 6.179953 5.875689 4.633374 2.675765 3.404002 40 H 3.778793 4.023062 2.686564 4.593497 2.150986 41 H 4.904006 7.143184 6.283068 9.739454 6.904965 42 H 7.650933 10.059270 9.629037 13.897649 10.610878 43 H 6.517919 8.773552 8.655007 13.585546 9.854566 44 H 3.355885 5.095271 4.950981 9.787776 6.059334 45 H 2.579890 3.931275 3.509410 8.029904 4.423652 46 H 2.771803 4.805594 4.202190 8.590263 5.102640 47 H 2.697385 4.501012 4.416689 9.468524 5.611694 48 H 3.440369 5.716450 5.412406 10.249459 6.538362 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789328 2.426806 1.399167 0.000000 25 C 2.414456 2.789205 2.407534 1.386113 0.000000 26 C 8.005671 9.042162 8.997686 7.904402 6.702310 27 C 8.678481 9.580638 9.337004 8.131207 7.056159 28 C 10.061678 10.963916 10.697459 9.471493 8.420883 29 C 10.818118 11.820048 11.680439 10.509911 9.377790 30 C 10.293778 11.396278 11.419274 10.342844 9.121062 31 C 8.937337 10.064295 10.147513 9.121745 7.867537 32 H 7.961030 8.394975 8.119239 7.370193 6.881582 33 H 9.047364 10.006045 10.068922 9.184606 8.136940 34 H 5.091055 5.977836 5.817869 4.708877 3.526325 35 H 6.793404 8.061471 8.385647 7.534651 6.162430 36 H 2.942683 4.262043 5.272450 5.281614 4.281386 37 H 1.084389 2.133378 3.385674 3.873482 3.402044 38 H 2.146804 1.083858 2.157663 3.408605 3.873039 39 H 3.873302 3.408711 2.157100 1.083982 2.147618 40 H 3.395758 3.872757 3.390708 2.142399 1.083569 41 H 8.238490 9.025712 8.650149 7.391614 6.418415 42 H 11.896106 12.886882 12.719252 11.529068 10.418885 43 H 11.021544 12.176219 12.282550 11.252435 9.997905 44 H 6.996600 8.148977 8.469365 7.717585 6.493422 45 H 5.341892 6.429253 6.724729 6.024475 4.851844 46 H 6.461394 7.448554 7.318896 6.159256 4.927769 47 H 6.817036 7.974650 8.117525 7.145066 5.828667 48 H 7.844014 8.946139 8.937900 7.824510 6.542449 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558331 5.490915 6.267590 7.034701 7.088474 33 H 3.050998 3.546368 3.921120 3.901384 3.445882 34 H 3.196722 3.609195 4.993514 5.876996 5.634873 35 H 2.758595 4.040295 4.998824 5.055940 4.099690 36 H 7.296775 8.315934 9.604804 10.031299 9.209693 37 H 8.304472 9.118011 10.486858 11.128942 10.480269 38 H 10.013478 10.596773 11.980942 12.806958 12.337470 39 H 8.131384 8.173730 9.460922 10.592120 10.566690 40 H 5.897939 6.136991 7.479955 8.485726 8.320004 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753128 3.993519 4.929169 4.988502 4.059708 45 H 3.461373 4.469052 5.690003 6.121758 5.431186 46 H 3.332408 3.678400 4.770486 5.475865 5.248014 47 H 4.010068 4.742929 5.666534 5.989646 5.425129 48 H 2.668694 3.205903 3.956525 4.270610 3.875153 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983404 4.162813 0.000000 34 H 4.434690 5.028142 4.942293 0.000000 35 H 2.824043 7.125566 4.716782 3.490230 0.000000 36 H 7.846213 8.838201 8.537166 5.234516 5.212479 37 H 9.101632 8.418689 9.218570 5.621522 6.806362 38 H 10.990832 9.141532 10.837547 6.998548 8.928206 39 H 9.422098 7.418044 9.465230 4.995660 8.072100 40 H 7.124519 6.528371 7.565164 2.751917 5.623885 41 H 3.367036 5.153547 4.130105 3.169734 4.522757 42 H 3.386796 7.792834 4.663359 6.930432 6.063197 43 H 2.135622 7.880904 3.960689 6.556432 4.572402 44 H 2.822188 5.161156 2.695137 3.633988 2.562068 45 H 4.114056 4.606104 3.796241 2.540245 3.070585 46 H 4.258795 7.390705 6.181457 2.647019 3.061417 47 H 4.432383 8.586987 6.758019 3.887953 2.512295 48 H 3.076404 7.832975 5.641105 3.742151 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336650 0.000000 38 H 4.726900 2.457287 0.000000 39 H 6.291955 4.957424 4.303634 0.000000 40 H 4.747575 4.298187 4.956599 2.472026 0.000000 41 H 8.218919 8.789517 10.064159 7.331659 5.454557 42 H 11.095220 12.212010 13.878304 11.570493 9.507109 43 H 9.719882 11.124358 13.085658 11.528656 9.238342 44 H 5.985314 6.999964 8.945104 8.242346 6.076050 45 H 4.836748 5.447648 7.241196 6.599013 4.561710 46 H 5.816450 6.898897 8.475467 6.380488 4.040445 47 H 5.392986 7.007433 8.908434 7.556048 5.157854 48 H 6.714276 8.125774 9.936618 8.085482 5.700022 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476359 5.985473 4.539464 0.000000 45 H 4.538406 7.176932 6.087836 1.771892 0.000000 46 H 3.518052 6.435689 6.082406 4.762036 4.411707 47 H 4.911843 6.909038 6.005495 4.906296 4.853291 48 H 3.563985 5.171793 4.573268 4.423888 4.756482 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661322914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236755660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000010 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3659 3509. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000243 0.000001970 0.000001086 2 9 0.000000354 0.000001785 0.000001393 3 9 -0.000001617 -0.000000553 -0.000000649 4 8 -0.000000775 -0.000000303 0.000000049 5 7 0.000001158 -0.000000173 0.000000056 6 7 0.000001352 -0.000000569 -0.000000067 7 7 0.000002252 -0.000001384 -0.000000404 8 7 -0.000000240 0.000000522 -0.000000051 9 7 0.000000108 -0.000003053 -0.000001869 10 6 0.000002603 -0.000002020 -0.000000826 11 6 0.000001897 -0.000000505 -0.000000032 12 6 0.000001386 -0.000000296 0.000000213 13 6 -0.000000486 0.000000235 -0.000000484 14 6 -0.000000601 0.000001430 0.000000641 15 6 -0.000001466 0.000000981 0.000000541 16 6 -0.000000385 0.000001058 0.000000279 17 6 0.000000432 0.000001479 0.000000602 18 6 0.000000013 0.000000128 0.000000679 19 6 -0.000000244 -0.000002626 -0.000001563 20 6 0.000000362 -0.000000447 -0.000000322 21 6 0.000000599 -0.000000474 -0.000000599 22 6 0.000001162 -0.000001306 -0.000000687 23 6 -0.000000249 -0.000001546 -0.000001120 24 6 -0.000000469 -0.000001975 -0.000000578 25 6 -0.000001507 -0.000000505 -0.000000470 26 6 -0.000000963 0.000000449 0.000000072 27 6 -0.000001107 0.000000027 -0.000000118 28 6 -0.000001133 0.000000137 -0.000000335 29 6 -0.000000646 0.000000530 0.000000462 30 6 -0.000000471 0.000001300 0.000000745 31 6 0.000000257 0.000001273 0.000001087 32 1 0.000002283 -0.000002376 -0.000000989 33 1 0.000001652 -0.000000091 0.000000462 34 1 0.000000088 -0.000000526 0.000000103 35 1 -0.000000113 0.000002226 0.000001038 36 1 0.000000374 0.000001695 0.000000956 37 1 0.000000940 0.000000281 0.000000178 38 1 0.000001105 -0.000001130 -0.000000643 39 1 -0.000001187 -0.000002157 -0.000001434 40 1 -0.000001128 -0.000000910 -0.000000866 41 1 -0.000001049 -0.000000660 -0.000000715 42 1 -0.000001021 0.000000757 0.000000233 43 1 -0.000000023 0.000001876 0.000001110 44 1 0.000001499 0.000001252 0.000000612 45 1 0.000001252 -0.000000027 0.000000531 46 1 -0.000002246 0.000000760 -0.000000020 47 1 -0.000002237 0.000001841 0.000000853 48 1 -0.000002007 0.000001619 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001485 RMS 0.000000249 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= 1.41D-11 DEPred=-4.59D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00015 0.00299 0.00426 0.00472 0.00737 Eigenvalues --- 0.00967 0.01117 0.01423 0.01635 0.01803 Eigenvalues --- 0.01866 0.01940 0.02004 0.02085 0.02138 Eigenvalues --- 0.02165 0.02173 0.02177 0.02196 0.02210 Eigenvalues --- 0.02214 0.02237 0.02240 0.02245 0.02260 Eigenvalues --- 0.02280 0.02301 0.02359 0.02440 0.02540 Eigenvalues --- 0.02821 0.03103 0.03643 0.04309 0.04833 Eigenvalues --- 0.04974 0.05249 0.05473 0.05556 0.05594 Eigenvalues --- 0.05813 0.06398 0.06447 0.06961 0.07353 Eigenvalues --- 0.08383 0.08544 0.09287 0.09533 0.12475 Eigenvalues --- 0.14484 0.15022 0.15491 0.15851 0.15907 Eigenvalues --- 0.15964 0.15989 0.16001 0.16005 0.16011 Eigenvalues --- 0.16016 0.16045 0.16070 0.17314 0.18071 Eigenvalues --- 0.19245 0.20089 0.21671 0.21940 0.22345 Eigenvalues --- 0.22595 0.22897 0.23349 0.23396 0.24199 Eigenvalues --- 0.24668 0.24751 0.24785 0.25038 0.25129 Eigenvalues --- 0.25280 0.25759 0.25982 0.26980 0.28291 Eigenvalues --- 0.29096 0.29829 0.29947 0.30416 0.30931 Eigenvalues --- 0.32959 0.33635 0.33903 0.34421 0.34638 Eigenvalues --- 0.34693 0.34888 0.35057 0.35242 0.35280 Eigenvalues --- 0.35414 0.35506 0.35530 0.35565 0.35616 Eigenvalues --- 0.35819 0.35974 0.36125 0.36358 0.38049 Eigenvalues --- 0.38771 0.39635 0.41552 0.42132 0.42659 Eigenvalues --- 0.43163 0.44341 0.45209 0.45858 0.46132 Eigenvalues --- 0.46525 0.47005 0.47082 0.47549 0.47778 Eigenvalues --- 0.48221 0.48985 0.49294 0.50959 0.52663 Eigenvalues --- 0.52957 0.53541 0.54885 0.56430 0.59799 Eigenvalues --- 0.63265 0.68174 1.27427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.39737018D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06762 0.09769 0.21782 0.33460 0.28226 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 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 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.966331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.928086 6.677747 2 9 0 -2.006111 10.812596 2.835533 3 9 0 2.413133 9.468142 0.000800 4 8 0 1.073011 8.393340 4.472311 5 7 0 1.116977 11.170536 5.083942 6 7 0 2.152754 10.907466 5.912724 7 7 0 2.697707 12.553193 4.460926 8 7 0 -0.511529 7.358144 6.486404 9 7 0 3.789907 4.281094 11.977989 10 6 0 3.071455 11.761146 5.500659 11 6 0 1.461989 12.147018 4.227153 12 6 0 -0.104816 10.396329 5.145663 13 6 0 -0.064344 9.169083 4.193959 14 6 0 -1.365235 8.319777 4.372553 15 6 0 -1.374110 7.104623 3.433863 16 6 0 -1.499564 7.859572 5.800727 17 6 0 -2.209302 7.235755 8.040856 18 6 0 -0.891051 7.006975 7.765501 19 6 0 2.997795 4.743475 11.268002 20 6 0 0.109543 6.428575 8.681419 21 6 0 -0.108418 6.398042 10.064284 22 6 0 0.832818 5.843042 10.916305 23 6 0 2.017382 5.315472 10.389364 24 6 0 2.251038 5.348147 9.010232 25 6 0 1.300322 5.901980 8.167191 26 6 0 0.063041 9.652184 2.751835 27 6 0 1.188607 9.324845 1.997838 28 6 0 1.314177 9.798795 0.702211 29 6 0 0.354163 10.599455 0.106082 30 6 0 -0.774420 10.932149 0.846901 31 6 0 -0.898402 10.457632 2.141429 32 1 0 4.043100 11.818752 5.970578 33 1 0 0.791220 12.526670 3.469948 34 1 0 0.903478 7.945417 5.320816 35 1 0 -2.219671 8.957554 4.136227 36 1 0 -2.757841 7.022210 8.946083 37 1 0 -1.011503 6.825206 10.486028 38 1 0 0.658268 5.824891 11.985861 39 1 0 3.169601 4.939472 8.604962 40 1 0 1.475011 5.923541 7.098014 41 1 0 1.961650 8.704579 2.430977 42 1 0 0.486821 10.952757 -0.909209 43 1 0 -1.557523 11.555505 0.432300 44 1 0 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6.319055 9.539023 4.984787 5.940537 18 C 2.539573 6.326981 8.790083 4.077334 5.343985 19 C 8.191497 11.531688 12.231686 7.950328 9.115217 20 C 3.986025 7.607234 9.481489 4.743960 6.036800 21 C 4.704243 8.680112 10.819309 6.053689 7.005861 22 C 6.078561 9.902265 11.609780 6.934462 7.904390 23 C 6.760532 10.171884 11.194800 6.736217 7.952359 24 C 6.292494 9.279571 9.908103 5.590499 7.113513 25 C 4.975472 7.967008 8.980301 4.462139 6.107186 26 C 5.265366 2.373805 3.622844 2.358976 2.975718 27 C 6.429424 3.622342 2.346947 2.646522 3.596630 28 C 7.599836 4.074698 1.344996 4.030772 4.595665 29 C 7.843840 3.614723 2.351661 4.944455 5.068245 30 C 6.924220 2.342225 3.608281 4.796056 4.646152 31 C 5.600331 1.354548 4.065421 3.685211 3.637083 32 H 8.071102 6.887220 6.619698 4.774900 3.125460 33 H 6.764357 3.341495 4.901039 4.262458 2.133118 34 H 4.125934 4.781533 5.735881 0.974340 3.240847 35 H 2.849037 2.275652 6.230998 3.357536 4.114447 36 H 2.453816 7.229865 10.617893 6.047319 6.865782 37 H 4.432300 8.684388 11.342542 6.555077 7.252231 38 H 6.777207 10.756608 12.648894 7.951250 8.742015 39 H 7.114942 9.724602 9.752574 5.779593 7.445603 40 H 4.914984 7.361373 7.988411 3.627096 5.631664 41 H 6.571574 4.511156 2.587011 2.248020 3.719226 42 H 8.878007 4.500828 2.596705 5.987904 6.030124 43 H 7.363700 2.555127 4.506593 5.765473 5.379491 44 H 4.130232 2.333371 6.147291 3.360639 2.075295 45 H 3.542396 3.868254 6.737207 2.708955 2.046091 46 H 4.208202 4.652087 5.516925 2.616563 5.170738 47 H 3.467196 4.384287 6.609450 3.938745 5.954790 48 H 4.613289 3.474303 4.914469 3.348679 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474952 6.433528 0.000000 9 N 9.131075 11.230618 7.624179 0.000000 10 C 1.320067 1.359437 5.761588 9.920846 0.000000 11 C 2.203360 1.321600 5.650867 11.285719 2.088324 12 C 2.438496 3.602091 3.345679 9.962211 3.475262 13 C 3.300251 4.376346 2.955466 9.966887 4.273113 14 C 4.630822 5.868315 2.474250 10.036389 5.727116 15 C 5.748490 6.879060 3.182188 10.375041 6.761501 16 C 4.758322 6.437564 1.302996 8.884965 6.017187 17 C 6.085881 8.072781 2.305154 7.760255 7.403929 18 C 5.283121 7.386470 1.379655 6.861986 6.590380 19 C 8.209013 10.364267 6.481939 1.159880 9.083798 20 C 5.648084 7.875411 2.463315 5.387405 6.879424 21 C 6.533243 8.783953 3.726328 4.831220 7.726652 22 C 7.240611 9.496096 4.871019 3.508737 8.328545 23 C 7.164429 9.380503 5.079468 2.595287 8.158261 24 C 6.364767 8.532783 4.247538 3.509174 7.356409 25 C 5.555552 7.741300 2.868495 4.831924 6.676611 26 C 3.991722 4.275314 4.420379 11.307523 4.588497 27 C 4.331351 4.332022 5.187060 11.480836 4.663736 28 C 5.392755 4.860947 6.538109 12.795212 5.473934 29 C 6.086615 5.317326 7.208607 13.880497 6.150988 30 C 5.850771 5.267317 6.681813 13.746663 6.093886 31 C 4.871814 4.764813 5.351196 12.525486 5.361282 32 H 2.099332 2.151403 6.395916 9.642064 1.080850 33 H 3.231524 2.148821 6.124526 12.221637 3.147901 34 H 3.268759 5.018991 1.925027 8.128757 4.392295 35 H 5.106486 6.100382 3.316503 10.930579 6.141484 36 H 6.957761 8.970586 3.347953 7.718755 8.264936 37 H 6.898731 9.103292 4.065832 5.634891 8.117140 38 H 8.059098 10.298253 5.827806 3.491495 9.117042 39 H 6.625638 8.681271 4.887635 3.492214 7.495437 40 H 5.167568 7.238888 2.525568 5.645400 6.259218 41 H 4.124536 4.412970 4.937205 10.679663 4.471825 42 H 7.022546 6.023933 8.283299 14.882922 6.958465 43 H 6.649898 5.944088 7.440706 14.656569 6.867167 44 H 3.262954 3.968434 4.036667 10.874860 4.124994 45 H 2.523233 4.196270 2.737825 9.113282 3.756677 46 H 5.645650 6.911308 3.002031 9.651258 6.644027 47 H 6.656628 7.875635 3.486531 10.576439 7.732692 48 H 6.074302 6.860938 4.184696 11.331225 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760474 2.549201 1.563820 0.000000 15 C 5.839393 3.921313 2.560317 1.535518 0.000000 16 C 5.443264 2.968091 2.521186 1.506490 2.487515 17 C 7.221026 4.774959 4.810116 3.917141 4.683921 18 C 6.669089 4.355392 4.256063 3.668841 4.359583 19 C 10.331733 8.891793 8.888464 8.909162 9.276977 20 C 7.373614 5.318890 5.260981 4.931322 5.495007 21 C 8.342002 6.338701 6.491635 6.137462 6.787025 22 C 9.213073 7.410255 7.553634 7.333917 7.902471 23 C 9.216905 7.603633 7.587289 7.527945 7.942435 24 C 8.350156 6.780050 6.569402 6.589088 6.879157 25 C 7.385834 5.594928 5.321922 5.229743 5.568063 26 C 3.218355 2.512437 1.526216 2.538111 3.003437 27 C 3.606833 3.567888 2.533198 3.629262 3.682265 28 C 4.238067 4.702643 3.806463 4.778929 4.684803 29 C 4.539323 5.064513 4.351074 5.133813 5.125905 30 C 4.231257 4.383473 3.849079 4.427615 4.658536 31 C 3.574313 3.107887 2.562985 3.125104 3.624825 32 H 3.132000 4.461948 5.200791 6.636761 7.616042 33 H 1.080474 2.854690 3.539714 4.812790 5.838540 34 H 4.377384 2.655994 1.924538 2.487249 3.074888 35 H 4.871916 2.749845 2.166451 1.092095 2.154447 36 H 8.144871 5.732924 5.869129 4.953807 5.683843 37 H 8.579823 6.488027 6.780929 6.303446 7.067006 38 H 10.040558 8.262484 8.509967 8.263260 8.882845 39 H 8.604061 7.243330 6.914113 7.064310 7.216193 40 H 6.853735 5.129655 4.619166 4.608370 4.789410 41 H 3.914881 3.808126 2.725532 3.871170 3.833137 42 H 5.362782 6.109102 5.433931 6.185444 6.093725 43 H 4.885513 5.066541 4.698368 5.102206 5.371533 44 H 2.733049 1.090353 2.190389 2.807509 4.226512 45 H 3.308899 1.090307 2.180507 2.762178 4.198940 46 H 6.024491 4.220775 2.782024 2.169588 1.092042 47 H 6.795271 4.715257 3.510883 2.171453 1.092338 48 H 5.800465 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034755 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155922 3.756645 2.486863 3.720024 1.399888 26 C 3.866644 6.243109 5.748415 10.258329 6.749354 27 C 4.882136 7.240728 6.554650 10.497526 7.363627 28 C 6.137800 8.534623 7.908689 11.833291 8.745129 29 C 6.585760 8.991466 8.551209 12.879043 9.538998 30 C 5.874262 8.214330 7.955352 12.693646 9.079826 31 C 4.527888 6.848517 6.598278 11.451038 7.747304 32 H 6.813595 8.023868 7.121853 8.900276 7.202468 33 H 5.697545 7.608555 7.193667 11.236402 8.050520 34 H 2.451999 4.194239 3.174507 7.071606 3.771577 35 H 2.120065 4.267415 4.329159 9.789925 5.699100 36 H 3.489656 1.079783 2.208826 6.611451 2.940126 37 H 4.822879 2.753568 2.729251 4.584709 2.161174 38 H 6.859450 5.077062 4.648564 2.675475 3.403656 39 H 6.179953 5.875690 4.633374 2.675765 3.404001 40 H 3.778792 4.023061 2.686563 4.593499 2.150984 41 H 4.904004 7.143181 6.283066 9.739454 6.904963 42 H 7.650932 10.059267 9.629036 13.897649 10.610877 43 H 6.517920 8.773550 8.655007 13.585547 9.854566 44 H 3.355886 5.095267 4.950984 9.787787 6.059340 45 H 2.579880 3.931259 3.509404 8.029913 4.423653 46 H 2.771802 4.805595 4.202192 8.590268 5.102643 47 H 2.697383 4.501012 4.416689 9.468528 5.611695 48 H 3.440366 5.716448 5.412406 10.249463 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005669 9.042161 8.997687 7.904404 6.702311 27 C 8.678479 9.580635 9.337004 8.131209 7.056160 28 C 10.061675 10.963914 10.697459 9.471494 8.420884 29 C 10.818116 11.820046 11.680439 10.509913 9.377791 30 C 10.293776 11.396277 11.419274 10.342846 9.121064 31 C 8.937336 10.064294 10.147514 9.121747 7.867539 32 H 7.961007 8.394953 8.119228 7.370191 6.881579 33 H 9.047358 10.006040 10.068921 9.184607 8.136940 34 H 5.091049 5.977831 5.817866 4.708877 3.526325 35 H 6.793405 8.061472 8.385649 7.534653 6.162431 36 H 2.942686 4.262047 5.272454 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238487 9.025710 8.650149 7.391616 6.418416 42 H 11.896104 12.886880 12.719252 11.529069 10.418886 43 H 11.021544 12.176219 12.282552 11.252437 9.997907 44 H 6.996606 8.148984 8.469374 7.717596 6.493431 45 H 5.341891 6.429255 6.724737 6.024485 4.851851 46 H 6.461396 7.448557 7.318901 6.159261 4.927774 47 H 6.817036 7.974652 8.117528 7.145069 5.828670 48 H 7.844014 8.946140 8.937903 7.824513 6.542452 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558344 5.490935 6.267610 7.034717 7.088485 33 H 3.050999 3.546366 3.921116 3.901381 3.445882 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758591 4.040293 4.998824 5.055940 4.099689 36 H 7.296770 8.315930 9.604800 10.031294 9.209687 37 H 8.304468 9.118006 10.486854 11.128938 10.480265 38 H 10.013476 10.596770 11.980939 12.806955 12.337468 39 H 8.131387 8.173733 9.460925 10.592122 10.566692 40 H 5.897941 6.136993 7.479957 8.485728 8.320007 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993514 4.929163 4.988493 4.059699 45 H 3.461372 4.469052 5.690003 6.121755 5.431181 46 H 3.332412 3.678408 4.770494 5.475871 5.248017 47 H 4.010070 4.742936 5.666543 5.989653 5.425132 48 H 2.668697 3.205912 3.956536 4.270618 3.875156 31 32 33 34 35 31 C 0.000000 32 H 6.397927 0.000000 33 H 2.983405 4.162814 0.000000 34 H 4.434693 5.028135 4.942287 0.000000 35 H 2.824041 7.125560 4.716777 3.490234 0.000000 36 H 7.846207 8.838170 8.537152 5.234513 5.212475 37 H 9.101629 8.418658 9.218562 5.621515 6.806361 38 H 10.990831 9.141504 10.837541 6.998541 8.928206 39 H 9.422101 7.418051 9.465233 4.995661 8.072102 40 H 7.124521 6.528377 7.565166 2.751920 5.623886 41 H 3.367036 5.153569 4.130102 3.169736 4.522756 42 H 3.386796 7.792852 4.663355 6.930434 6.063198 43 H 2.135623 7.880913 3.960689 6.556436 4.572402 44 H 2.822180 5.161155 2.695135 3.633990 2.562058 45 H 4.114050 4.606104 3.796242 2.540244 3.070569 46 H 4.258798 7.390724 6.181462 2.647040 3.061419 47 H 4.432384 8.586995 6.758020 3.887968 2.512296 48 H 3.076405 7.832991 5.641108 3.742166 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291957 4.957422 4.303631 0.000000 40 H 4.747575 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789513 10.064155 7.331662 5.454560 42 H 11.095216 12.212006 13.878301 11.570495 9.507111 43 H 9.719878 11.124356 13.085657 11.528659 9.238345 44 H 5.985307 6.999967 8.945110 8.242358 6.076060 45 H 4.836729 5.447641 7.241197 6.599025 4.561719 46 H 5.816452 6.898898 8.475470 6.380493 4.040450 47 H 5.392985 7.007432 8.908435 7.556052 5.157856 48 H 6.714273 8.125773 9.936620 8.085487 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985464 4.539455 0.000000 45 H 4.538409 7.176928 6.087830 1.771894 0.000000 46 H 3.518062 6.435695 6.082409 4.762038 4.411708 47 H 4.911852 6.909046 6.005497 4.906291 4.853281 48 H 3.563995 5.171801 4.573270 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662590273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238023194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000007 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1398 192. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000001960 0.000001242 2 9 0.000000397 0.000001846 0.000001226 3 9 -0.000001565 -0.000000620 -0.000000749 4 8 -0.000000429 -0.000000344 -0.000000383 5 7 0.000001573 -0.000000373 -0.000000035 6 7 0.000001776 -0.000001255 -0.000000377 7 7 0.000002155 -0.000001388 -0.000000464 8 7 -0.000000395 0.000000477 0.000000235 9 7 -0.000000052 -0.000003133 -0.000001932 10 6 0.000002086 -0.000001813 -0.000000667 11 6 0.000001738 -0.000000526 0.000000065 12 6 0.000001024 0.000000273 0.000000443 13 6 -0.000000150 0.000000502 0.000000279 14 6 -0.000000586 0.000001248 0.000000667 15 6 -0.000001745 0.000001377 0.000000490 16 6 -0.000000201 0.000001145 0.000000690 17 6 0.000000183 0.000001243 0.000000837 18 6 0.000000011 0.000000483 0.000000233 19 6 -0.000000191 -0.000002378 -0.000001715 20 6 -0.000000053 -0.000000278 -0.000000167 21 6 0.000000475 -0.000000357 -0.000000089 22 6 0.000000583 -0.000001133 -0.000000574 23 6 -0.000000028 -0.000001756 -0.000001047 24 6 -0.000000586 -0.000001669 -0.000001132 25 6 -0.000000516 -0.000000988 -0.000000759 26 6 -0.000000335 0.000000526 0.000000273 27 6 -0.000000875 -0.000000072 -0.000000256 28 6 -0.000001170 0.000000020 -0.000000143 29 6 -0.000000848 0.000000693 0.000000242 30 6 -0.000000316 0.000001328 0.000000760 31 6 -0.000000102 0.000001251 0.000000788 32 1 0.000002335 -0.000002458 -0.000001075 33 1 0.000001779 -0.000000021 0.000000385 34 1 -0.000000471 -0.000000344 -0.000000321 35 1 -0.000000256 0.000001806 0.000001100 36 1 0.000000453 0.000001486 0.000001056 37 1 0.000000929 0.000000161 0.000000313 38 1 0.000000892 -0.000001108 -0.000000511 39 1 -0.000001022 -0.000002202 -0.000001629 40 1 -0.000000998 -0.000000926 -0.000000802 41 1 -0.000001105 -0.000000634 -0.000000625 42 1 -0.000001030 0.000000752 0.000000268 43 1 -0.000000100 0.000001884 0.000001175 44 1 0.000001421 0.000000883 0.000000863 45 1 0.000001273 0.000000268 0.000000436 46 1 -0.000002039 0.000000766 0.000000063 47 1 -0.000002042 0.000001915 0.000000776 48 1 -0.000001946 0.000001485 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000361 RMS 0.000000071 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= -6.32D-11 DEPred=-3.97D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00012 0.00269 0.00411 0.00631 0.00877 Eigenvalues --- 0.01028 0.01265 0.01577 0.01676 0.01825 Eigenvalues --- 0.01854 0.01934 0.02027 0.02122 0.02144 Eigenvalues --- 0.02162 0.02170 0.02194 0.02200 0.02213 Eigenvalues --- 0.02232 0.02239 0.02254 0.02257 0.02271 Eigenvalues --- 0.02291 0.02327 0.02387 0.02403 0.02587 Eigenvalues --- 0.02749 0.03295 0.03602 0.04320 0.04690 Eigenvalues --- 0.04813 0.05399 0.05455 0.05637 0.05771 Eigenvalues --- 0.06090 0.06268 0.06553 0.07085 0.07468 Eigenvalues --- 0.08423 0.09112 0.09450 0.10183 0.12702 Eigenvalues --- 0.14034 0.14778 0.15599 0.15841 0.15947 Eigenvalues --- 0.15981 0.15998 0.16002 0.16011 0.16017 Eigenvalues --- 0.16027 0.16046 0.16095 0.18083 0.19154 Eigenvalues --- 0.19399 0.19595 0.21723 0.22021 0.22097 Eigenvalues --- 0.22762 0.22995 0.23253 0.23994 0.24272 Eigenvalues --- 0.24434 0.24757 0.24789 0.24942 0.25211 Eigenvalues --- 0.25603 0.25901 0.26513 0.26634 0.28878 Eigenvalues --- 0.29113 0.29402 0.29833 0.30957 0.31365 Eigenvalues --- 0.33118 0.33768 0.34302 0.34475 0.34597 Eigenvalues --- 0.34802 0.34923 0.35116 0.35122 0.35344 Eigenvalues --- 0.35504 0.35545 0.35565 0.35589 0.35718 Eigenvalues --- 0.35939 0.36028 0.36311 0.36625 0.37656 Eigenvalues --- 0.39368 0.40784 0.41178 0.42328 0.42621 Eigenvalues --- 0.43284 0.44327 0.45126 0.45930 0.46557 Eigenvalues --- 0.46882 0.46972 0.47234 0.47467 0.47839 Eigenvalues --- 0.48260 0.49181 0.51289 0.52234 0.52693 Eigenvalues --- 0.53070 0.53800 0.54430 0.55692 0.59470 Eigenvalues --- 0.63662 0.68462 1.27084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.45848616D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.82884 0.13556 -0.08381 0.20399 -0.08457 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.137384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.928077 6.677744 2 9 0 -2.006110 10.812598 2.835536 3 9 0 2.413130 9.468143 0.000797 4 8 0 1.073011 8.393339 4.472311 5 7 0 1.116979 11.170533 5.083944 6 7 0 2.152756 10.907458 5.912724 7 7 0 2.697714 12.553185 4.460928 8 7 0 -0.511529 7.358147 6.486404 9 7 0 3.789908 4.281100 11.977991 10 6 0 3.071459 11.761135 5.500660 11 6 0 1.461994 12.147015 4.227155 12 6 0 -0.104815 10.396328 5.145663 13 6 0 -0.064344 9.169082 4.193958 14 6 0 -1.365236 8.319777 4.372553 15 6 0 -1.374113 7.104625 3.433862 16 6 0 -1.499565 7.859571 5.800726 17 6 0 -2.209304 7.235749 8.040854 18 6 0 -0.891052 7.006975 7.765501 19 6 0 2.997796 4.743481 11.268004 20 6 0 0.109543 6.428577 8.681419 21 6 0 -0.108421 6.398039 10.064283 22 6 0 0.832816 5.843040 10.916305 23 6 0 2.017383 5.315477 10.389365 24 6 0 2.251043 5.348159 9.010235 25 6 0 1.300326 5.901990 8.167192 26 6 0 0.063041 9.652184 2.751834 27 6 0 1.188606 9.324845 1.997836 28 6 0 1.314174 9.798796 0.702209 29 6 0 0.354160 10.599456 0.106082 30 6 0 -0.774422 10.932150 0.846901 31 6 0 -0.898403 10.457632 2.141429 32 1 0 4.043105 11.818737 5.970578 33 1 0 0.791225 12.526671 3.469953 34 1 0 0.903478 7.945417 5.320817 35 1 0 -2.219671 8.957556 4.136227 36 1 0 -2.757844 7.022201 8.946080 37 1 0 -1.011510 6.825196 10.486026 38 1 0 0.658262 5.824884 11.985861 39 1 0 3.169608 4.939490 8.604965 40 1 0 1.475018 5.923555 7.098016 41 1 0 1.961650 8.704579 2.430974 42 1 0 0.486818 10.952758 -0.909210 43 1 0 -1.557525 11.555506 0.432302 44 1 0 -0.946458 11.045043 4.901380 45 1 0 -0.209678 10.061751 6.178053 46 1 0 -0.495226 6.482295 3.615021 47 1 0 -2.270969 6.503643 3.600212 48 1 0 -1.365268 7.427062 2.390299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648878 4.244152 4.790152 0.000000 5 N 5.472189 3.864860 5.515118 2.844088 0.000000 6 N 5.994980 5.174384 6.090182 3.092158 1.352375 7 N 7.660876 5.272333 5.430584 4.465883 2.190570 8 N 2.553165 5.243648 7.420837 2.763867 4.376439 9 N 9.348776 12.642736 13.124561 8.979269 10.106271 10 C 7.270101 5.812428 5.994974 4.048871 2.083856 11 C 6.606885 3.967999 5.093439 3.781731 1.344113 12 C 4.096412 3.020743 5.802691 2.419223 1.447751 13 C 4.035560 2.883905 4.879541 1.404576 2.488656 14 C 2.848972 2.997881 5.891268 2.441395 3.846333 15 C 3.717705 3.808737 5.631640 2.954247 5.045783 16 C 1.733180 4.215365 7.178848 2.944103 4.280485 17 C 1.717968 6.319056 9.539025 4.984788 5.940539 18 C 2.539572 6.326980 8.790085 4.077333 5.343983 19 C 8.191497 11.531685 12.231688 7.950327 9.115210 20 C 3.986025 7.607231 9.481491 4.743959 6.036795 21 C 4.704243 8.680112 10.819312 6.053690 7.005861 22 C 6.078561 9.902264 11.609784 6.934463 7.904389 23 C 6.760532 10.171881 11.194803 6.736216 7.952352 24 C 6.292493 9.279566 9.908103 5.590495 7.113501 25 C 4.975471 7.967004 8.980300 4.462134 6.107175 26 C 5.265369 2.373805 3.622844 2.358977 2.975719 27 C 6.429426 3.622342 2.346947 2.646524 3.596632 28 C 7.599838 4.074698 1.344996 4.030774 4.595667 29 C 7.843841 3.614723 2.351661 4.944457 5.068248 30 C 6.924222 2.342225 3.608281 4.796057 4.646155 31 C 5.600334 1.354548 4.065421 3.685212 3.637085 32 H 8.071105 6.887221 6.619698 4.774894 3.125460 33 H 6.764364 3.341499 4.901042 4.262460 2.133118 34 H 4.125935 4.781532 5.735884 0.974340 3.240844 35 H 2.849039 2.275651 6.230998 3.357536 4.114446 36 H 2.453816 7.229866 10.617895 6.047320 6.865785 37 H 4.432300 8.684388 11.342547 6.555080 7.252235 38 H 6.777207 10.756608 12.648899 7.951252 8.742016 39 H 7.114942 9.724596 9.752572 5.779587 7.445588 40 H 4.914983 7.361366 7.988408 3.627088 5.631647 41 H 6.571576 4.511156 2.587011 2.248022 3.719227 42 H 8.878008 4.500828 2.596704 5.987906 6.030127 43 H 7.363701 2.555127 4.506594 5.765474 5.379493 44 H 4.130241 2.333367 6.147289 3.360639 2.075295 45 H 3.542401 3.868250 6.737209 2.708957 2.046092 46 H 4.208200 4.652084 5.516923 2.616563 5.170736 47 H 3.467190 4.384287 6.609451 3.938745 5.954790 48 H 4.613285 3.474301 4.914471 3.348682 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474945 6.433522 0.000000 9 N 9.131065 11.230606 7.624179 0.000000 10 C 1.320067 1.359437 5.761580 9.920832 0.000000 11 C 2.203360 1.321600 5.650863 11.285710 2.088324 12 C 2.438496 3.602091 3.345676 9.962208 3.475261 13 C 3.300249 4.376344 2.955464 9.966885 4.273111 14 C 4.630819 5.868313 2.474251 10.036390 5.727114 15 C 5.748488 6.879059 3.182191 10.375045 6.761499 16 C 4.758320 6.437563 1.302996 8.884964 6.017185 17 C 6.085881 8.072782 2.305154 7.760255 7.403929 18 C 5.283116 7.386466 1.379655 6.861986 6.590375 19 C 8.209002 10.364255 6.481938 1.159880 9.083785 20 C 5.648076 7.875404 2.463315 5.387405 6.879415 21 C 6.533240 8.783951 3.726328 4.831220 7.726649 22 C 7.240607 9.496092 4.871019 3.508736 8.328541 23 C 7.164419 9.380492 5.079469 2.595287 8.158249 24 C 6.364750 8.532766 4.247538 3.509174 7.356390 25 C 5.555536 7.741284 2.868495 4.831924 6.676593 26 C 3.991722 4.275314 4.420379 11.307522 4.588496 27 C 4.331351 4.332021 5.187061 11.480837 4.663735 28 C 5.392757 4.860948 6.538110 12.795214 5.473935 29 C 6.086617 5.317329 7.208607 13.880498 6.150991 30 C 5.850773 5.267321 6.681812 13.746663 6.093890 31 C 4.871815 4.764816 5.351195 12.525484 5.361283 32 H 2.099332 2.151403 6.395907 9.642048 1.080850 33 H 3.231524 2.148821 6.124524 12.221631 3.147901 34 H 3.268752 5.018986 1.925025 8.128755 4.392288 35 H 5.106484 6.100381 3.316503 10.930578 6.141482 36 H 6.957762 8.970589 3.347954 7.718755 8.264937 37 H 6.898734 9.103296 4.065833 5.634891 8.117143 38 H 8.059098 10.298252 5.827806 3.491495 9.117041 39 H 6.625616 8.681248 4.887635 3.492213 7.495411 40 H 5.167546 7.238867 2.525567 5.645400 6.259194 41 H 4.124534 4.412966 4.937206 10.679664 4.471821 42 H 7.022549 6.023937 8.283299 14.882922 6.958468 43 H 6.649900 5.944093 7.440705 14.656567 6.867170 44 H 3.262955 3.968434 4.036666 10.874857 4.124995 45 H 2.523235 4.196270 2.737822 9.113281 3.756678 46 H 5.645646 6.911304 3.002036 9.651264 6.644022 47 H 6.656625 7.875633 3.486533 10.576442 7.732689 48 H 6.074301 6.860937 4.184698 11.331229 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760474 2.549200 1.563820 0.000000 15 C 5.839393 3.921313 2.560317 1.535518 0.000000 16 C 5.443265 2.968092 2.521186 1.506490 2.487514 17 C 7.221029 4.774962 4.810118 3.917142 4.683921 18 C 6.669087 4.355391 4.256063 3.668842 4.359585 19 C 10.331725 8.891789 8.888462 8.909162 9.276980 20 C 7.373609 5.318888 5.260980 4.931322 5.495010 21 C 8.342002 6.338703 6.491636 6.137464 6.787027 22 C 9.213071 7.410256 7.553635 7.333918 7.902473 23 C 9.216897 7.603630 7.587287 7.527946 7.942439 24 C 8.350143 6.780044 6.569398 6.589088 6.879162 25 C 7.385822 5.594921 5.321918 5.229743 5.568068 26 C 3.218357 2.512437 1.526216 2.538111 3.003437 27 C 3.606834 3.567888 2.533199 3.629262 3.682265 28 C 4.238069 4.702644 3.806464 4.778929 4.684803 29 C 4.539326 5.064513 4.351074 5.133812 5.125904 30 C 4.231261 4.383472 3.849079 4.427615 4.658535 31 C 3.574317 3.107887 2.562985 3.125103 3.624823 32 H 3.132000 4.461947 5.200787 6.636757 7.616038 33 H 1.080474 2.854690 3.539716 4.812792 5.838543 34 H 4.377381 2.655993 1.924538 2.487250 3.074891 35 H 4.871917 2.749844 2.166451 1.092095 2.154447 36 H 8.144875 5.732928 5.869131 4.953808 5.683842 37 H 8.579827 6.488032 6.780933 6.303448 7.067007 38 H 10.040559 8.262487 8.509969 8.263262 8.882847 39 H 8.604044 7.243321 6.914107 7.064309 7.216199 40 H 6.853718 5.129644 4.619159 4.608369 4.789415 41 H 3.914880 3.808126 2.725532 3.871171 3.833139 42 H 5.362785 6.109102 5.433931 6.185443 6.093724 43 H 4.885518 5.066540 4.698368 5.102204 5.371531 44 H 2.733049 1.090353 2.190388 2.807509 4.226511 45 H 3.308899 1.090307 2.180507 2.762176 4.198939 46 H 6.024489 4.220774 2.782023 2.169588 1.092042 47 H 6.795272 4.715256 3.510882 2.171453 1.092338 48 H 5.800466 4.242324 2.824929 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613606 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034754 2.503540 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155921 3.756645 2.486863 3.720023 1.399888 26 C 3.866644 6.243111 5.748415 10.258328 6.749354 27 C 4.882137 7.240731 6.554651 10.497526 7.363628 28 C 6.137801 8.534625 7.908690 11.833292 8.745130 29 C 6.585760 8.991467 8.551209 12.879043 9.538998 30 C 5.874262 8.214331 7.955352 12.693645 9.079826 31 C 4.527888 6.848519 6.598278 11.451037 7.747303 32 H 6.813592 8.023867 7.121847 8.900260 7.202457 33 H 5.697548 7.608559 7.193666 11.236396 8.050517 34 H 2.451999 4.194239 3.174506 7.071604 3.771575 35 H 2.120065 4.267415 4.329159 9.789924 5.699100 36 H 3.489657 1.079784 2.208826 6.611450 2.940126 37 H 4.822880 2.753568 2.729251 4.584709 2.161174 38 H 6.859451 5.077062 4.648564 2.675475 3.403656 39 H 6.179953 5.875690 4.633374 2.675764 3.404001 40 H 3.778791 4.023062 2.686563 4.593498 2.150984 41 H 4.904006 7.143183 6.283068 9.739455 6.904965 42 H 7.650932 10.059268 9.629036 13.897649 10.610877 43 H 6.517919 8.773550 8.655006 13.585546 9.854565 44 H 3.355888 5.095273 4.950986 9.787784 6.059339 45 H 2.579880 3.931262 3.509404 8.029911 4.423651 46 H 2.771803 4.805596 4.202196 8.590274 5.102648 47 H 2.697381 4.501009 4.416690 9.468531 5.611697 48 H 3.440365 5.716448 5.412407 10.249467 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005671 9.042163 8.997687 7.904401 6.702308 27 C 8.678482 9.580638 9.337005 8.131207 7.056158 28 C 10.061678 10.963917 10.697460 9.471493 8.420883 29 C 10.818118 11.820048 11.680439 10.509911 9.377789 30 C 10.293778 11.396278 11.419274 10.342843 9.121061 31 C 8.937337 10.064294 10.147513 9.121744 7.867535 32 H 7.961002 8.394946 8.119212 7.370168 6.881558 33 H 9.047358 10.006039 10.068915 9.184597 8.136931 34 H 5.091050 5.977831 5.817865 4.708873 3.526320 35 H 6.793405 8.061472 8.385649 7.534652 6.162430 36 H 2.942685 4.262046 5.272454 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873480 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238491 9.025714 8.650151 7.391615 6.418415 42 H 11.896106 12.886882 12.719252 11.529068 10.418884 43 H 11.021544 12.176219 12.282550 11.252434 9.997904 44 H 6.996608 8.148986 8.469372 7.717590 6.493425 45 H 5.341893 6.429257 6.724735 6.024479 4.851845 46 H 6.461401 7.448562 7.318907 6.159268 4.927781 47 H 6.817036 7.974653 8.117531 7.145074 5.828675 48 H 7.844016 8.946143 8.937907 7.824519 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558343 5.490933 6.267610 7.034720 7.088488 33 H 3.051003 3.546369 3.921121 3.901387 3.445889 34 H 3.196727 3.609200 4.993519 5.877001 5.634878 35 H 2.758591 4.040294 4.998823 5.055939 4.099687 36 H 7.296772 8.315932 9.604802 10.031296 9.209689 37 H 8.304471 9.118011 10.486858 11.128942 10.480268 38 H 10.013479 10.596774 11.980943 12.806958 12.337470 39 H 8.131383 8.173730 9.460922 10.592119 10.566688 40 H 5.897936 6.136989 7.479953 8.485724 8.320002 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753123 3.993513 4.929161 4.988491 4.059697 45 H 3.461372 4.469054 5.690004 6.121755 5.431180 46 H 3.332409 3.678406 4.770491 5.475868 5.248014 47 H 4.010070 4.742937 5.666543 5.989652 5.425132 48 H 2.668697 3.205913 3.956536 4.270616 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397928 0.000000 33 H 2.983411 4.162814 0.000000 34 H 4.434694 5.028126 4.942286 0.000000 35 H 2.824040 7.125557 4.716779 3.490234 0.000000 36 H 7.846208 8.838171 8.537157 5.234513 5.212476 37 H 9.101631 8.418661 9.218566 5.621517 6.806362 38 H 10.990832 9.141502 10.837542 6.998542 8.928207 39 H 9.422097 7.418020 9.465219 4.995655 8.072100 40 H 7.124516 6.528350 7.565154 2.751911 5.623884 41 H 3.367036 5.153565 4.130104 3.169739 4.522757 42 H 3.386796 7.792855 4.663361 6.930436 6.063197 43 H 2.135623 7.880917 3.960696 6.556436 4.572400 44 H 2.822178 5.161155 2.695134 3.633989 2.562057 45 H 4.114049 4.606105 3.796241 2.540243 3.070565 46 H 4.258795 7.390718 6.181463 2.647043 3.061418 47 H 4.432383 8.586990 6.758023 3.887970 2.512297 48 H 3.076403 7.832988 5.641111 3.742170 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726903 2.457288 0.000000 39 H 6.291958 4.957421 4.303631 0.000000 40 H 4.747576 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789518 10.064160 7.331659 5.454556 42 H 11.095217 12.212009 13.878305 11.570492 9.507107 43 H 9.719878 11.124358 13.085658 11.528655 9.238340 44 H 5.985314 6.999973 8.945114 8.242350 6.076051 45 H 4.836733 5.447646 7.241201 6.599017 4.561709 46 H 5.816453 6.898901 8.475475 6.380501 4.040458 47 H 5.392982 7.007430 8.908435 7.556058 5.157863 48 H 6.714272 8.125773 9.936622 8.085493 5.700031 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476356 5.985461 4.539452 0.000000 45 H 4.538411 7.176928 6.087828 1.771893 0.000000 46 H 3.518061 6.435691 6.082405 4.762037 4.411709 47 H 4.911853 6.909045 6.005496 4.906291 4.853279 48 H 3.563998 5.171800 4.573266 4.423880 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663754595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4239187540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 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 2.54D-15 for 3273 3011. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3641 3484. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000002165 0.000001205 2 9 0.000000377 0.000001797 0.000001067 3 9 -0.000001585 -0.000000615 -0.000000740 4 8 -0.000000530 -0.000000388 -0.000000409 5 7 0.000001712 -0.000000369 -0.000000103 6 7 0.000001662 -0.000001169 -0.000000407 7 7 0.000002252 -0.000001287 -0.000000349 8 7 -0.000000411 0.000000189 0.000000479 9 7 -0.000000150 -0.000003037 -0.000002032 10 6 0.000002037 -0.000001745 -0.000000688 11 6 0.000001871 -0.000000702 0.000000170 12 6 0.000000734 0.000000190 0.000000562 13 6 -0.000000077 0.000000628 0.000000233 14 6 -0.000000617 0.000000978 0.000000755 15 6 -0.000001576 0.000001503 0.000000519 16 6 -0.000000272 0.000001324 0.000000776 17 6 0.000000191 0.000001259 0.000000773 18 6 0.000000134 0.000000548 -0.000000060 19 6 -0.000000096 -0.000002484 -0.000001615 20 6 -0.000000013 -0.000000325 -0.000000128 21 6 0.000000554 -0.000000369 -0.000000019 22 6 0.000000631 -0.000001033 -0.000000715 23 6 -0.000000053 -0.000001738 -0.000001150 24 6 -0.000000640 -0.000001746 -0.000001003 25 6 -0.000000519 -0.000001067 -0.000000750 26 6 -0.000000351 0.000000425 0.000000452 27 6 -0.000000845 -0.000000160 -0.000000191 28 6 -0.000001108 0.000000006 -0.000000082 29 6 -0.000000818 0.000000722 0.000000168 30 6 -0.000000345 0.000001308 0.000000853 31 6 -0.000000131 0.000001375 0.000000900 32 1 0.000002324 -0.000002377 -0.000001090 33 1 0.000001749 -0.000000100 0.000000270 34 1 -0.000000428 -0.000000266 -0.000000509 35 1 -0.000000349 0.000001823 0.000001110 36 1 0.000000451 0.000001548 0.000001034 37 1 0.000000924 0.000000239 0.000000361 38 1 0.000000880 -0.000001038 -0.000000457 39 1 -0.000001036 -0.000002276 -0.000001683 40 1 -0.000000992 -0.000000974 -0.000000796 41 1 -0.000001088 -0.000000651 -0.000000638 42 1 -0.000001069 0.000000767 0.000000270 43 1 -0.000000088 0.000001881 0.000001126 44 1 0.000001433 0.000000948 0.000000817 45 1 0.000001369 0.000000246 0.000000457 46 1 -0.000002131 0.000000771 0.000000054 47 1 -0.000002089 0.000001860 0.000000762 48 1 -0.000001950 0.000001418 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003037 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000391 RMS 0.000000103 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= 3.18D-11 DEPred=-4.14D-12 R=-7.69D+00 Trust test=-7.69D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00099 0.00274 0.00527 0.00623 0.00740 Eigenvalues --- 0.01057 0.01147 0.01264 0.01566 0.01774 Eigenvalues --- 0.01857 0.01912 0.01990 0.02064 0.02140 Eigenvalues --- 0.02168 0.02173 0.02182 0.02204 0.02208 Eigenvalues --- 0.02224 0.02238 0.02249 0.02259 0.02273 Eigenvalues --- 0.02295 0.02307 0.02372 0.02504 0.02528 Eigenvalues --- 0.02808 0.03127 0.03274 0.03583 0.04370 Eigenvalues --- 0.04857 0.05309 0.05487 0.05560 0.05667 Eigenvalues --- 0.05807 0.06312 0.06628 0.06993 0.07424 Eigenvalues --- 0.08428 0.08804 0.09219 0.10168 0.12542 Eigenvalues --- 0.13998 0.14715 0.15222 0.15865 0.15930 Eigenvalues --- 0.15972 0.15996 0.16006 0.16009 0.16014 Eigenvalues --- 0.16017 0.16089 0.16129 0.16427 0.18557 Eigenvalues --- 0.19642 0.19853 0.20868 0.21630 0.21984 Eigenvalues --- 0.22664 0.22881 0.23293 0.23518 0.23969 Eigenvalues --- 0.24622 0.24696 0.24765 0.24953 0.25149 Eigenvalues --- 0.25375 0.25712 0.26081 0.26527 0.28945 Eigenvalues --- 0.29029 0.29818 0.30343 0.31374 0.32405 Eigenvalues --- 0.33242 0.33972 0.34411 0.34625 0.34648 Eigenvalues --- 0.34900 0.34930 0.35118 0.35322 0.35489 Eigenvalues --- 0.35501 0.35530 0.35566 0.35653 0.35675 Eigenvalues --- 0.35923 0.36059 0.36375 0.36686 0.37451 Eigenvalues --- 0.39258 0.39972 0.42003 0.42581 0.43100 Eigenvalues --- 0.43399 0.44647 0.44938 0.45991 0.46333 Eigenvalues --- 0.46360 0.47064 0.47254 0.47743 0.48098 Eigenvalues --- 0.48521 0.49108 0.49891 0.52333 0.53008 Eigenvalues --- 0.53424 0.53820 0.55259 0.56256 0.59623 Eigenvalues --- 0.64116 0.68347 1.27283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.52785364D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23619 0.19409 0.02920 0.32896 0.21155 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.707827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.928094 6.677752 2 9 0 -2.006112 10.812592 2.835527 3 9 0 2.413143 9.468145 0.000807 4 8 0 1.073013 8.393345 4.472315 5 7 0 1.116974 11.170545 5.083935 6 7 0 2.152758 10.907479 5.912710 7 7 0 2.697696 12.553205 4.460907 8 7 0 -0.511526 7.358148 6.486409 9 7 0 3.789899 4.281071 11.977989 10 6 0 3.071453 11.761161 5.500638 11 6 0 1.461977 12.147026 4.227142 12 6 0 -0.104816 10.396333 5.145663 13 6 0 -0.064344 9.169086 4.193960 14 6 0 -1.365233 8.319779 4.372558 15 6 0 -1.374109 7.104622 3.433872 16 6 0 -1.499561 7.859578 5.800732 17 6 0 -2.209300 7.235760 8.040860 18 6 0 -0.891049 7.006978 7.765506 19 6 0 2.997789 4.743457 11.268002 20 6 0 0.109544 6.428573 8.681422 21 6 0 -0.108421 6.398033 10.064287 22 6 0 0.832815 5.843028 10.916306 23 6 0 2.017379 5.315460 10.389365 24 6 0 2.251037 5.348142 9.010234 25 6 0 1.300323 5.901980 8.167194 26 6 0 0.063043 9.652185 2.751836 27 6 0 1.188612 9.324848 1.997842 28 6 0 1.314183 9.798797 0.702215 29 6 0 0.354168 10.599451 0.106082 30 6 0 -0.774417 10.932143 0.846897 31 6 0 -0.898401 10.457629 2.141426 32 1 0 4.043102 11.818769 5.970550 33 1 0 0.791203 12.526675 3.469942 34 1 0 0.903478 7.945421 5.320819 35 1 0 -2.219670 8.957556 4.136230 36 1 0 -2.757840 7.022215 8.946087 37 1 0 -1.011506 6.825194 10.486031 38 1 0 0.658261 5.824870 11.985862 39 1 0 3.169600 4.939468 8.604963 40 1 0 1.475014 5.923546 7.098017 41 1 0 1.961656 8.704586 2.430984 42 1 0 0.486827 10.952751 -0.909211 43 1 0 -1.557521 11.555496 0.432293 44 1 0 -0.946463 11.045044 4.901383 45 1 0 -0.209669 10.061756 6.178055 46 1 0 -0.495224 6.482292 3.615036 47 1 0 -2.270967 6.503642 3.600223 48 1 0 -1.365262 7.427054 2.390307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648875 4.244154 4.790149 0.000000 5 N 5.472183 3.864859 5.515107 2.844091 0.000000 6 N 5.994981 5.174385 6.090162 3.092160 1.352376 7 N 7.660869 5.272325 5.430567 4.465889 2.190570 8 N 2.553165 5.243654 7.420836 2.763869 4.376450 9 N 9.348776 12.642750 13.124560 8.979276 10.106303 10 C 7.270100 5.812424 5.994951 4.048876 2.083856 11 C 6.606875 3.967991 5.093430 3.781736 1.344112 12 C 4.096403 3.020750 5.802688 2.419223 1.447752 13 C 4.035556 2.883907 4.879540 1.404577 2.488655 14 C 2.848970 2.997883 5.891271 2.441394 3.846332 15 C 3.717706 3.808737 5.631647 2.954247 5.045783 16 C 1.733180 4.215367 7.178849 2.944102 4.280485 17 C 1.717968 6.319059 9.539024 4.984787 5.940542 18 C 2.539573 6.326986 8.790084 4.077335 5.343994 19 C 8.191497 11.531698 12.231687 7.950334 9.115240 20 C 3.986025 7.607241 9.481490 4.743963 6.036814 21 C 4.704244 8.680123 10.819311 6.053693 7.005881 22 C 6.078562 9.902276 11.609782 6.934467 7.904413 23 C 6.760532 10.171893 11.194801 6.736222 7.952380 24 C 6.292494 9.279577 9.908102 5.590502 7.113530 25 C 4.975472 7.967013 8.980299 4.462141 6.107199 26 C 5.265366 2.373805 3.622844 2.358976 2.975714 27 C 6.429424 3.622342 2.346947 2.646521 3.596623 28 C 7.599837 4.074698 1.344996 4.030771 4.595656 29 C 7.843841 3.614723 2.351662 4.944455 5.068239 30 C 6.924221 2.342224 3.608282 4.796056 4.646148 31 C 5.600332 1.354548 4.065421 3.685212 3.637079 32 H 8.071108 6.887217 6.619670 4.774900 3.125461 33 H 6.764349 3.341487 4.901040 4.262463 2.133118 34 H 4.125932 4.781534 5.735879 0.974340 3.240852 35 H 2.849036 2.275652 6.231001 3.357536 4.114445 36 H 2.453816 7.229868 10.617894 6.047319 6.865788 37 H 4.432301 8.684400 11.342546 6.555082 7.252251 38 H 6.777208 10.756621 12.648897 7.951256 8.742039 39 H 7.114942 9.724606 9.752571 5.779595 7.445618 40 H 4.914984 7.361374 7.988408 3.627096 5.631671 41 H 6.571574 4.511156 2.587010 2.248019 3.719219 42 H 8.878009 4.500828 2.596705 5.987904 6.030117 43 H 7.363702 2.555127 4.506593 5.765473 5.379487 44 H 4.130226 2.333378 6.147292 3.360639 2.075294 45 H 3.542397 3.868262 6.737203 2.708952 2.046092 46 H 4.208200 4.652087 5.516935 2.616566 5.170741 47 H 3.467194 4.384285 6.609459 3.938746 5.954790 48 H 4.613288 3.474302 4.914479 3.348680 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474962 6.433536 0.000000 9 N 9.131107 11.230656 7.624180 0.000000 10 C 1.320067 1.359437 5.761597 9.920886 0.000000 11 C 2.203360 1.321601 5.650872 11.285747 2.088324 12 C 2.438497 3.602091 3.345680 9.962224 3.475262 13 C 3.300250 4.376344 2.955468 9.966894 4.273111 14 C 4.630822 5.868313 2.474251 10.036390 5.727116 15 C 5.748491 6.879059 3.182186 10.375035 6.761501 16 C 4.758326 6.437564 1.302996 8.884965 6.017190 17 C 6.085893 8.072788 2.305154 7.760255 7.403941 18 C 5.283135 7.386481 1.379655 6.861987 6.590395 19 C 8.209043 10.364302 6.481939 1.159880 9.083836 20 C 5.648105 7.875430 2.463315 5.387405 6.879447 21 C 6.533270 8.783980 3.726328 4.831219 7.726683 22 C 7.240641 9.496128 4.871020 3.508736 8.328581 23 C 7.164457 9.380534 5.079469 2.595287 8.158296 24 C 6.364789 8.532808 4.247538 3.509174 7.356436 25 C 5.555570 7.741318 2.868495 4.831924 6.676632 26 C 3.991716 4.275306 4.420381 11.307529 4.588488 27 C 4.331338 4.332010 5.187061 11.480840 4.663720 28 C 5.392740 4.860930 6.538110 12.795216 5.473915 29 C 6.086603 5.317309 7.208609 13.880502 6.150971 30 C 5.850763 5.267303 6.681815 13.746671 6.093874 31 C 4.871809 4.764803 5.351199 12.525494 5.361273 32 H 2.099333 2.151403 6.395927 9.642112 1.080850 33 H 3.231524 2.148821 6.124528 12.221662 3.147901 34 H 3.268764 5.018998 1.925026 8.128763 4.392302 35 H 5.106486 6.100377 3.316504 10.930581 6.141481 36 H 6.957774 8.970595 3.347953 7.718756 8.264949 37 H 6.898760 9.103319 4.065833 5.634891 8.117172 38 H 8.059132 10.298288 5.827807 3.491495 9.117081 39 H 6.625658 8.681295 4.887635 3.492214 7.495462 40 H 5.167579 7.238901 2.525567 5.645400 6.259232 41 H 4.124521 4.412959 4.937206 10.679666 4.471809 42 H 7.022533 6.023915 8.283300 14.882927 6.958447 43 H 6.649892 5.944075 7.440709 14.656577 6.867156 44 H 3.262955 3.968433 4.036667 10.874870 4.124994 45 H 2.523235 4.196270 2.737827 9.113293 3.756678 46 H 5.645652 6.911311 3.002028 9.651250 6.644030 47 H 6.656629 7.875633 3.486529 10.576430 7.732692 48 H 6.074301 6.860935 4.184694 11.331219 6.938521 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760471 2.549199 1.563820 0.000000 15 C 5.839392 3.921312 2.560318 1.535518 0.000000 16 C 5.443262 2.968089 2.521185 1.506490 2.487514 17 C 7.221029 4.774960 4.810118 3.917141 4.683918 18 C 6.669096 4.355395 4.256065 3.668841 4.359580 19 C 10.331760 8.891805 8.888471 8.909163 9.276971 20 C 7.373628 5.318896 5.260985 4.931322 5.495003 21 C 8.342022 6.338712 6.491642 6.137464 6.787020 22 C 9.213097 7.410267 7.553641 7.333918 7.902465 23 C 9.216928 7.603644 7.587295 7.527946 7.942429 24 C 8.350175 6.780058 6.569407 6.589088 6.879152 25 C 7.385847 5.594933 5.321925 5.229743 5.568059 26 C 3.218350 2.512437 1.526215 2.538112 3.003440 27 C 3.606826 3.567885 2.533198 3.629264 3.682271 28 C 4.238059 4.702642 3.806463 4.778931 4.684810 29 C 4.539314 5.064514 4.351074 5.133815 5.125910 30 C 4.231248 4.383474 3.849079 4.427617 4.658539 31 C 3.574306 3.107889 2.562985 3.125105 3.624826 32 H 3.132000 4.461949 5.200789 6.636761 7.616042 33 H 1.080474 2.854689 3.539713 4.812785 5.838539 34 H 4.377390 2.655994 1.924538 2.487247 3.074885 35 H 4.871910 2.749844 2.166450 1.092095 2.154447 36 H 8.144875 5.732925 5.869130 4.953806 5.683838 37 H 8.579844 6.488040 6.780937 6.303449 7.067002 38 H 10.040585 8.262498 8.509975 8.263262 8.882839 39 H 8.604079 7.243336 6.914116 7.064309 7.216188 40 H 6.853743 5.129656 4.619166 4.608369 4.789405 41 H 3.914877 3.808122 2.725531 3.871173 3.833145 42 H 5.362773 6.109102 5.433930 6.185446 6.093730 43 H 4.885505 5.066544 4.698369 5.102207 5.371535 44 H 2.733047 1.090353 2.190389 2.807507 4.226511 45 H 3.308899 1.090307 2.180507 2.762179 4.198941 46 H 6.024494 4.220776 2.782027 2.169589 1.092042 47 H 6.795269 4.715255 3.510883 2.171453 1.092338 48 H 5.800464 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034755 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756646 2.486863 3.720023 1.399888 26 C 3.866644 6.243111 5.748417 10.258334 6.749358 27 C 4.882137 7.240729 6.554651 10.497529 7.363629 28 C 6.137801 8.534624 7.908690 11.833294 8.745131 29 C 6.585762 8.991468 8.551211 12.879047 9.539000 30 C 5.874264 8.214332 7.955355 12.693652 9.079830 31 C 4.527889 6.848520 6.598281 11.451045 7.747309 32 H 6.813600 8.023883 7.121871 8.900321 7.202494 33 H 5.697541 7.608554 7.193671 11.236425 8.050530 34 H 2.451996 4.194238 3.174507 7.071611 3.771579 35 H 2.120065 4.267414 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822881 2.753568 2.729252 4.584709 2.161174 38 H 6.859451 5.077062 4.648564 2.675475 3.403656 39 H 6.179953 5.875690 4.633374 2.675764 3.404001 40 H 3.778792 4.023062 2.686563 4.593498 2.150984 41 H 4.904005 7.143182 6.283067 9.739456 6.904965 42 H 7.650934 10.059269 9.629038 13.897653 10.610880 43 H 6.517921 8.773553 8.655010 13.585555 9.854571 44 H 3.355881 5.095265 4.950985 9.787796 6.059344 45 H 2.579880 3.931263 3.509409 8.029923 4.423660 46 H 2.771801 4.805590 4.202187 8.590260 5.102636 47 H 2.697382 4.501006 4.416684 9.468520 5.611689 48 H 3.440365 5.716445 5.412403 10.249457 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042168 8.997692 7.904408 6.702313 27 C 8.678483 9.580640 9.337007 8.131210 7.056161 28 C 10.061679 10.963918 10.697462 9.471495 8.420884 29 C 10.818121 11.820052 11.680443 10.509914 9.377792 30 C 10.293784 11.396284 11.419280 10.342849 9.121066 31 C 8.937344 10.064302 10.147521 9.121752 7.867541 32 H 7.961043 8.394995 8.119269 7.370224 6.881604 33 H 9.047373 10.006059 10.068940 9.184623 8.136951 34 H 5.091054 5.977836 5.817871 4.708881 3.526327 35 H 6.793407 8.061475 8.385651 7.534654 6.162431 36 H 2.942685 4.262047 5.272455 5.281618 4.281389 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238490 9.025713 8.650151 7.391617 6.418416 42 H 11.896109 12.886886 12.719256 11.529071 10.418886 43 H 11.021552 12.176228 12.282559 11.252441 9.997910 44 H 6.996614 8.148994 8.469383 7.717601 6.493433 45 H 5.341902 6.429267 6.724746 6.024490 4.851855 46 H 6.461389 7.448550 7.318894 6.159254 4.927768 47 H 6.817029 7.974644 8.117520 7.145063 5.828665 48 H 7.844010 8.946135 8.937898 7.824509 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558334 5.490916 6.267587 7.034697 7.088471 33 H 3.050998 3.546366 3.921115 3.901378 3.445876 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758592 4.040296 4.998826 5.055943 4.099691 36 H 7.296771 8.315931 9.604801 10.031296 9.209690 37 H 8.304475 9.118012 10.486859 11.128946 10.480275 38 H 10.013484 10.596776 11.980944 12.806962 12.337478 39 H 8.131389 8.173733 9.460924 10.592122 10.566694 40 H 5.897940 6.136991 7.479955 8.485726 8.320005 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753127 3.993516 4.929165 4.988498 4.059705 45 H 3.461372 4.469049 5.690000 6.121755 5.431184 46 H 3.332416 3.678416 4.770502 5.475877 5.248021 47 H 4.010073 4.742943 5.666550 5.989658 5.425135 48 H 2.668701 3.205919 3.956544 4.270624 3.875159 31 32 33 34 35 31 C 0.000000 32 H 6.397917 0.000000 33 H 2.983399 4.162814 0.000000 34 H 4.434693 5.028142 4.942292 0.000000 35 H 2.824042 7.125558 4.716769 3.490232 0.000000 36 H 7.846209 8.838188 8.537151 5.234513 5.212474 37 H 9.101638 8.418696 9.218577 5.621520 6.806364 38 H 10.990840 9.141551 10.837562 6.998547 8.928209 39 H 9.422104 7.418081 9.465248 4.995664 8.072102 40 H 7.124521 6.528393 7.565173 2.751920 5.623885 41 H 3.367036 5.153550 4.130104 3.169735 4.522759 42 H 3.386796 7.792829 4.663352 6.930433 6.063201 43 H 2.135623 7.880900 3.960682 6.556436 4.572404 44 H 2.822185 5.161155 2.695132 3.633989 2.562055 45 H 4.114054 4.606106 3.796241 2.540241 3.070571 46 H 4.258801 7.390727 6.181466 2.647038 3.061419 47 H 4.432385 8.586995 6.758016 3.887966 2.512295 48 H 3.076407 7.832987 5.641106 3.742164 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291959 4.957421 4.303630 0.000000 40 H 4.747577 4.298184 4.956597 2.472027 0.000000 41 H 8.218916 8.789517 10.064159 7.331661 5.454558 42 H 11.095218 12.212013 13.878309 11.570495 9.507109 43 H 9.719881 11.124367 13.085668 11.528661 9.238344 44 H 5.985305 6.999976 8.945122 8.242362 6.076059 45 H 4.836733 5.447655 7.241211 6.599029 4.561718 46 H 5.816447 6.898892 8.475462 6.380487 4.040444 47 H 5.392979 7.007424 8.908426 7.556046 5.157853 48 H 6.714270 8.125769 9.936615 8.085481 5.700021 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985469 4.539462 0.000000 45 H 4.538404 7.176929 6.087835 1.771894 0.000000 46 H 3.518072 6.435700 6.082411 4.762039 4.411709 47 H 4.911860 6.909051 6.005498 4.906288 4.853282 48 H 3.564004 5.171807 4.573271 4.423884 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659871155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235303968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3660 3472. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3660 3472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001966 0.000001293 2 9 0.000000394 0.000001840 0.000001385 3 9 -0.000001792 -0.000000541 -0.000000605 4 8 -0.000000561 -0.000000385 -0.000000418 5 7 0.000001440 -0.000000752 0.000000447 6 7 0.000001615 -0.000001216 -0.000000448 7 7 0.000002125 -0.000001378 -0.000000375 8 7 -0.000000370 0.000000406 0.000000137 9 7 -0.000000136 -0.000003053 -0.000002034 10 6 0.000001944 -0.000001711 -0.000000886 11 6 0.000002198 -0.000000413 -0.000000080 12 6 0.000001366 0.000000714 0.000000427 13 6 0.000000064 0.000000156 0.000000453 14 6 -0.000000505 0.000001399 0.000000583 15 6 -0.000001848 0.000001336 0.000000446 16 6 -0.000000349 0.000001005 0.000000719 17 6 0.000000289 0.000001265 0.000000942 18 6 -0.000000085 0.000000478 0.000000296 19 6 0.000000074 -0.000002556 -0.000001437 20 6 -0.000000167 -0.000000248 -0.000000176 21 6 0.000000513 -0.000000334 0.000000043 22 6 0.000000129 -0.000000933 -0.000000534 23 6 0.000000066 -0.000001796 -0.000001121 24 6 -0.000000689 -0.000001595 -0.000001505 25 6 -0.000000357 -0.000001116 -0.000000805 26 6 -0.000000378 0.000000603 0.000000182 27 6 -0.000000975 -0.000000164 -0.000000173 28 6 -0.000000791 -0.000000098 -0.000000480 29 6 -0.000000958 0.000000806 0.000000317 30 6 -0.000000310 0.000001339 0.000000804 31 6 -0.000000077 0.000001115 0.000000624 32 1 0.000002254 -0.000002438 -0.000001036 33 1 0.000001737 0.000000029 0.000000282 34 1 -0.000000367 -0.000000339 -0.000000309 35 1 -0.000000322 0.000001749 0.000001069 36 1 0.000000475 0.000001501 0.000001069 37 1 0.000000966 0.000000188 0.000000334 38 1 0.000000890 -0.000001083 -0.000000435 39 1 -0.000000946 -0.000002243 -0.000001653 40 1 -0.000000966 -0.000000920 -0.000000791 41 1 -0.000001126 -0.000000642 -0.000000596 42 1 -0.000000985 0.000000737 0.000000246 43 1 -0.000000114 0.000001890 0.000001209 44 1 0.000001329 0.000000830 0.000000880 45 1 0.000001196 0.000000294 0.000000381 46 1 -0.000002005 0.000000824 0.000000088 47 1 -0.000001990 0.000001951 0.000000770 48 1 -0.000001916 0.000001532 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000350 RMS 0.000000083 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= 2.50D-11 DEPred=-8.71D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00204 0.00300 0.00572 0.00654 0.00776 Eigenvalues --- 0.01037 0.01143 0.01306 0.01428 0.01661 Eigenvalues --- 0.01850 0.01932 0.02063 0.02089 0.02137 Eigenvalues --- 0.02158 0.02171 0.02185 0.02204 0.02212 Eigenvalues --- 0.02225 0.02241 0.02243 0.02260 0.02262 Eigenvalues --- 0.02284 0.02349 0.02364 0.02396 0.02543 Eigenvalues --- 0.03078 0.03262 0.03513 0.03992 0.04461 Eigenvalues --- 0.04813 0.05029 0.05310 0.05559 0.05614 Eigenvalues --- 0.05731 0.06383 0.06467 0.06965 0.07318 Eigenvalues --- 0.08253 0.08724 0.09098 0.09834 0.12106 Eigenvalues --- 0.13695 0.14758 0.15562 0.15777 0.15961 Eigenvalues --- 0.15985 0.15994 0.15995 0.16007 0.16012 Eigenvalues --- 0.16016 0.16034 0.16353 0.17976 0.18731 Eigenvalues --- 0.19025 0.19886 0.20767 0.21925 0.22299 Eigenvalues --- 0.22600 0.22892 0.23298 0.23677 0.23937 Eigenvalues --- 0.24435 0.24704 0.24861 0.24952 0.25338 Eigenvalues --- 0.25445 0.25836 0.25995 0.27559 0.28269 Eigenvalues --- 0.29067 0.29704 0.30421 0.30742 0.31966 Eigenvalues --- 0.32326 0.33368 0.34294 0.34525 0.34598 Eigenvalues --- 0.34701 0.34852 0.35027 0.35134 0.35375 Eigenvalues --- 0.35429 0.35506 0.35526 0.35571 0.35588 Eigenvalues --- 0.35739 0.35930 0.36034 0.36283 0.37266 Eigenvalues --- 0.38853 0.40367 0.41450 0.42666 0.42944 Eigenvalues --- 0.43247 0.43883 0.45160 0.45967 0.46455 Eigenvalues --- 0.46532 0.47110 0.47142 0.47646 0.47835 Eigenvalues --- 0.48336 0.48654 0.50476 0.52306 0.53083 Eigenvalues --- 0.53641 0.53920 0.55116 0.55856 0.59441 Eigenvalues --- 0.64236 0.67142 1.26952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.55267148D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25759 0.21964 0.25927 0.05388 0.20963 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.965636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.928087 6.677749 2 9 0 -2.006111 10.812596 2.835531 3 9 0 2.413135 9.468139 0.000803 4 8 0 1.073012 8.393342 4.472312 5 7 0 1.116977 11.170540 5.083939 6 7 0 2.152756 10.907472 5.912719 7 7 0 2.697704 12.553197 4.460918 8 7 0 -0.511528 7.358147 6.486406 9 7 0 3.789905 4.281088 11.977989 10 6 0 3.071455 11.761152 5.500650 11 6 0 1.461986 12.147021 4.227148 12 6 0 -0.104815 10.396332 5.145664 13 6 0 -0.064344 9.169085 4.193960 14 6 0 -1.365235 8.319779 4.372556 15 6 0 -1.374111 7.104625 3.433867 16 6 0 -1.499564 7.859575 5.800729 17 6 0 -2.209303 7.235753 8.040857 18 6 0 -0.891051 7.006975 7.765503 19 6 0 2.997793 4.743470 11.268002 20 6 0 0.109543 6.428573 8.681420 21 6 0 -0.108421 6.398036 10.064284 22 6 0 0.832816 5.843035 10.916305 23 6 0 2.017381 5.315468 10.389364 24 6 0 2.251039 5.348148 9.010233 25 6 0 1.300324 5.901982 8.167192 26 6 0 0.063041 9.652185 2.751836 27 6 0 1.188608 9.324844 1.997841 28 6 0 1.314179 9.798793 0.702212 29 6 0 0.354165 10.599451 0.106082 30 6 0 -0.774418 10.932146 0.846899 31 6 0 -0.898401 10.457631 2.141428 32 1 0 4.043102 11.818759 5.970567 33 1 0 0.791215 12.526671 3.469944 34 1 0 0.903478 7.945419 5.320818 35 1 0 -2.219671 8.957556 4.136230 36 1 0 -2.757842 7.022206 8.946083 37 1 0 -1.011507 6.825196 10.486028 38 1 0 0.658263 5.824879 11.985861 39 1 0 3.169603 4.939476 8.604963 40 1 0 1.475014 5.923546 7.098015 41 1 0 1.961651 8.704580 2.430981 42 1 0 0.486823 10.952752 -0.909210 43 1 0 -1.557522 11.555501 0.432297 44 1 0 -0.946460 11.045045 4.901382 45 1 0 -0.209672 10.061755 6.178055 46 1 0 -0.495225 6.482295 3.615029 47 1 0 -2.270968 6.503643 3.600216 48 1 0 -1.365264 7.427060 2.390303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904772 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648877 4.244153 4.790148 0.000000 5 N 5.472187 3.864860 5.515113 2.844090 0.000000 6 N 5.994981 5.174385 6.090175 3.092162 1.352375 7 N 7.660873 5.272329 5.430579 4.465888 2.190570 8 N 2.553166 5.243652 7.420834 2.763869 4.376447 9 N 9.348776 12.642743 13.124557 8.979272 10.106287 10 C 7.270101 5.812426 5.994966 4.048877 2.083856 11 C 6.606881 3.967995 5.093436 3.781734 1.344112 12 C 4.096408 3.020747 5.802690 2.419224 1.447751 13 C 4.035558 2.883906 4.879540 1.404576 2.488656 14 C 2.848971 2.997883 5.891268 2.441395 3.846333 15 C 3.717707 3.808737 5.631639 2.954246 5.045783 16 C 1.733180 4.215367 7.178847 2.944103 4.280486 17 C 1.717968 6.319059 9.539022 4.984788 5.940543 18 C 2.539573 6.326984 8.790082 4.077335 5.343991 19 C 8.191497 11.531691 12.231684 7.950330 9.115225 20 C 3.986025 7.607237 9.481488 4.743962 6.036807 21 C 4.704243 8.680118 10.819309 6.053691 7.005871 22 C 6.078561 9.902270 11.609779 6.934465 7.904401 23 C 6.760532 10.171888 11.194798 6.736219 7.952367 24 C 6.292494 9.279573 9.908100 5.590500 7.113518 25 C 4.975472 7.967010 8.980297 4.462139 6.107190 26 C 5.265367 2.373805 3.622844 2.358975 2.975716 27 C 6.429424 3.622342 2.346947 2.646520 3.596628 28 C 7.599836 4.074698 1.344996 4.030770 4.595662 29 C 7.843841 3.614723 2.351661 4.944454 5.068243 30 C 6.924222 2.342225 3.608281 4.796055 4.646151 31 C 5.600333 1.354548 4.065421 3.685211 3.637081 32 H 8.071107 6.887219 6.619689 4.774901 3.125460 33 H 6.764357 3.341492 4.901040 4.262460 2.133118 34 H 4.125934 4.781533 5.735878 0.974340 3.240849 35 H 2.849037 2.275653 6.230999 3.357536 4.114446 36 H 2.453816 7.229869 10.617892 6.047320 6.865789 37 H 4.432300 8.684394 11.342543 6.555080 7.252243 38 H 6.777207 10.756614 12.648895 7.951253 8.742027 39 H 7.114942 9.724603 9.752569 5.779592 7.445606 40 H 4.914984 7.361373 7.988406 3.627094 5.631664 41 H 6.571573 4.511156 2.587011 2.248018 3.719224 42 H 8.878008 4.500828 2.596705 5.987903 6.030122 43 H 7.363702 2.555127 4.506593 5.765472 5.379490 44 H 4.130234 2.333374 6.147292 3.360639 2.075294 45 H 3.542400 3.868258 6.737206 2.708955 2.046092 46 H 4.208201 4.652086 5.516924 2.616563 5.170738 47 H 3.467194 4.384286 6.609450 3.938745 5.954790 48 H 4.613288 3.474301 4.914470 3.348679 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474957 6.433532 0.000000 9 N 9.131086 11.230631 7.624179 0.000000 10 C 1.320067 1.359437 5.761592 9.920860 0.000000 11 C 2.203360 1.321600 5.650870 11.285728 2.088324 12 C 2.438496 3.602091 3.345680 9.962215 3.475261 13 C 3.300251 4.376345 2.955466 9.966888 4.273113 14 C 4.630822 5.868314 2.474251 10.036390 5.727117 15 C 5.748491 6.879059 3.182188 10.375040 6.761502 16 C 4.758325 6.437565 1.302996 8.884965 6.017189 17 C 6.085890 8.072788 2.305154 7.760255 7.403938 18 C 5.283129 7.386477 1.379655 6.861986 6.590388 19 C 8.209024 10.364280 6.481939 1.159880 9.083812 20 C 5.648094 7.875420 2.463315 5.387405 6.879435 21 C 6.533256 8.783967 3.726328 4.831219 7.726667 22 C 7.240625 9.496111 4.871019 3.508736 8.328561 23 C 7.164440 9.380514 5.079469 2.595287 8.158275 24 C 6.364774 8.532791 4.247538 3.509174 7.356418 25 C 5.555558 7.741306 2.868495 4.831924 6.676618 26 C 3.991720 4.275311 4.420380 11.307524 4.588494 27 C 4.331346 4.332018 5.187060 11.480836 4.663731 28 C 5.392750 4.860941 6.538108 12.795212 5.473927 29 C 6.086611 5.317320 7.208607 13.880497 6.150982 30 C 5.850768 5.267312 6.681813 13.746665 6.093882 31 C 4.871812 4.764809 5.351197 12.525488 5.361278 32 H 2.099332 2.151403 6.395921 9.642081 1.080850 33 H 3.231524 2.148821 6.124527 12.221646 3.147901 34 H 3.268762 5.018994 1.925027 8.128759 4.392299 35 H 5.106486 6.100380 3.316503 10.930579 6.141483 36 H 6.957771 8.970594 3.347953 7.718755 8.264946 37 H 6.898746 9.103307 4.065832 5.634891 8.117157 38 H 8.059114 10.298269 5.827806 3.491495 9.117060 39 H 6.625642 8.681276 4.887635 3.492214 7.495442 40 H 5.167570 7.238890 2.525568 5.645400 6.259221 41 H 4.124531 4.412967 4.937203 10.679661 4.471820 42 H 7.022542 6.023927 8.283299 14.882922 6.958459 43 H 6.649896 5.944083 7.440707 14.656571 6.867162 44 H 3.262954 3.968434 4.036668 10.874863 4.124994 45 H 2.523234 4.196270 2.737827 9.113286 3.756677 46 H 5.645651 6.911308 3.002031 9.651257 6.644028 47 H 6.656629 7.875634 3.486530 10.576437 7.732692 48 H 6.074302 6.860936 4.184696 11.331224 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760473 2.549201 1.563820 0.000000 15 C 5.839392 3.921313 2.560318 1.535518 0.000000 16 C 5.443264 2.968092 2.521186 1.506490 2.487515 17 C 7.221031 4.774963 4.810118 3.917141 4.683919 18 C 6.669094 4.355395 4.256064 3.668841 4.359582 19 C 10.331742 8.891797 8.888465 8.909163 9.276976 20 C 7.373621 5.318894 5.260982 4.931322 5.495006 21 C 8.342013 6.338708 6.491638 6.137463 6.787023 22 C 9.213084 7.410261 7.553636 7.333917 7.902469 23 C 9.216914 7.603637 7.587291 7.527945 7.942434 24 C 8.350161 6.780052 6.569402 6.589088 6.879157 25 C 7.385838 5.594929 5.321922 5.229743 5.568063 26 C 3.218353 2.512437 1.526216 2.538111 3.003437 27 C 3.606831 3.567887 2.533198 3.629262 3.682265 28 C 4.238064 4.702643 3.806463 4.778929 4.684803 29 C 4.539319 5.064514 4.351074 5.133813 5.125905 30 C 4.231253 4.383474 3.849079 4.427616 4.658535 31 C 3.574310 3.107888 2.562985 3.125104 3.624824 32 H 3.132000 4.461948 5.200790 6.636761 7.616043 33 H 1.080474 2.854690 3.539713 4.812788 5.838538 34 H 4.377386 2.655995 1.924538 2.487248 3.074887 35 H 4.871914 2.749845 2.166451 1.092095 2.154447 36 H 8.144878 5.732928 5.869130 4.953807 5.683840 37 H 8.579835 6.488035 6.780933 6.303447 7.067004 38 H 10.040572 8.262491 8.509970 8.263261 8.882843 39 H 8.604065 7.243331 6.914112 7.064310 7.216193 40 H 6.853735 5.129654 4.619164 4.608370 4.789410 41 H 3.914880 3.808124 2.725531 3.871170 3.833138 42 H 5.362778 6.109103 5.433930 6.185444 6.093724 43 H 4.885510 5.066542 4.698369 5.102206 5.371532 44 H 2.733049 1.090353 2.190389 2.807509 4.226512 45 H 3.308899 1.090307 2.180508 2.762179 4.198941 46 H 6.024490 4.220775 2.782024 2.169588 1.092042 47 H 6.795270 4.715257 3.510883 2.171453 1.092338 48 H 5.800463 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613606 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034755 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155922 3.756645 2.486863 3.720023 1.399888 26 C 3.866644 6.243110 5.748415 10.258330 6.749355 27 C 4.882135 7.240728 6.554649 10.497525 7.363627 28 C 6.137800 8.534623 7.908689 11.833290 8.745129 29 C 6.585760 8.991467 8.551209 12.879043 9.538998 30 C 5.874263 8.214332 7.955354 12.693647 9.079828 31 C 4.527889 6.848520 6.598280 11.451040 7.747306 32 H 6.813598 8.023877 7.121863 8.900292 7.202480 33 H 5.697544 7.608559 7.193670 11.236410 8.050525 34 H 2.451998 4.194239 3.174507 7.071607 3.771578 35 H 2.120065 4.267415 4.329160 9.789925 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822879 2.753568 2.729251 4.584709 2.161174 38 H 6.859450 5.077062 4.648564 2.675475 3.403656 39 H 6.179953 5.875690 4.633374 2.675764 3.404001 40 H 3.778792 4.023062 2.686563 4.593498 2.150984 41 H 4.904003 7.143180 6.283064 9.739452 6.904962 42 H 7.650932 10.059268 9.629036 13.897649 10.610877 43 H 6.517920 8.773552 8.655009 13.585549 9.854568 44 H 3.355885 5.095270 4.950987 9.787790 6.059343 45 H 2.579882 3.931265 3.509409 8.029916 4.423658 46 H 2.771802 4.805592 4.202190 8.590267 5.102641 47 H 2.697383 4.501008 4.416687 9.468526 5.611692 48 H 3.440366 5.716446 5.412405 10.249462 6.538362 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005672 9.042164 8.997688 7.904404 6.702311 27 C 8.678480 9.580636 9.337004 8.131207 7.056158 28 C 10.061676 10.963914 10.697458 9.471492 8.420882 29 C 10.818118 11.820047 11.680439 10.509911 9.377789 30 C 10.293780 11.396280 11.419276 10.342846 9.121063 31 C 8.937339 10.064297 10.147516 9.121748 7.867539 32 H 7.961024 8.394971 8.119243 7.370202 6.881588 33 H 9.047366 10.006049 10.068928 9.184612 8.136943 34 H 5.091052 5.977833 5.817868 4.708877 3.526325 35 H 6.793405 8.061473 8.385649 7.534653 6.162431 36 H 2.942685 4.262047 5.272454 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238487 9.025710 8.650148 7.391613 6.418414 42 H 11.896106 12.886882 12.719252 11.529068 10.418884 43 H 11.021548 12.176223 12.282554 11.252438 9.997908 44 H 6.996611 8.148989 8.469378 7.717597 6.493432 45 H 5.341898 6.429261 6.724741 6.024486 4.851853 46 H 6.461394 7.448555 7.318900 6.159260 4.927773 47 H 6.817033 7.974649 8.117526 7.145068 5.828669 48 H 7.844013 8.946139 8.937902 7.824513 6.542451 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558340 5.490929 6.267602 7.034710 7.088480 33 H 3.050998 3.546365 3.921116 3.901379 3.445879 34 H 3.196725 3.609195 4.993514 5.876998 5.634876 35 H 2.758592 4.040294 4.998824 5.055941 4.099690 36 H 7.296771 8.315930 9.604801 10.031295 9.209690 37 H 8.304471 9.118009 10.486856 11.128942 10.480270 38 H 10.013479 10.596772 11.980941 12.806957 12.337472 39 H 8.131386 8.173730 9.460921 10.592119 10.566691 40 H 5.897939 6.136989 7.479953 8.485724 8.320004 41 H 2.146072 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753126 3.993515 4.929164 4.988495 4.059702 45 H 3.461372 4.469051 5.690002 6.121755 5.431182 46 H 3.332411 3.678407 4.770493 5.475870 5.248016 47 H 4.010070 4.742937 5.666544 5.989653 5.425132 48 H 2.668697 3.205913 3.956537 4.270617 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397924 0.000000 33 H 2.983402 4.162814 0.000000 34 H 4.434693 5.028138 4.942288 0.000000 35 H 2.824041 7.125559 4.716774 3.490234 0.000000 36 H 7.846209 8.838182 8.537157 5.234514 5.212475 37 H 9.101633 8.418678 9.218572 5.621518 6.806362 38 H 10.990835 9.141525 10.837552 6.998544 8.928207 39 H 9.422101 7.418058 9.465235 4.995661 8.072102 40 H 7.124520 6.528380 7.565166 2.751918 5.623886 41 H 3.367036 5.153564 4.130103 3.169734 4.522757 42 H 3.386796 7.792844 4.663354 6.930433 6.063199 43 H 2.135623 7.880908 3.960686 6.556435 4.572403 44 H 2.822182 5.161154 2.695134 3.633990 2.562057 45 H 4.114052 4.606105 3.796242 2.540244 3.070570 46 H 4.258797 7.390725 6.181461 2.647039 3.061419 47 H 4.432383 8.586995 6.758018 3.887967 2.512296 48 H 3.076404 7.832990 5.641105 3.742166 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336650 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291958 4.957422 4.303631 0.000000 40 H 4.747576 4.298185 4.956597 2.472027 0.000000 41 H 8.218915 8.789513 10.064156 7.331658 5.454555 42 H 11.095217 12.212009 13.878304 11.570492 9.507107 43 H 9.719880 11.124362 13.085662 11.528658 9.238343 44 H 5.985311 6.999973 8.945116 8.242358 6.076058 45 H 4.836735 5.447650 7.241204 6.599025 4.561718 46 H 5.816449 6.898896 8.475468 6.380493 4.040450 47 H 5.392981 7.007428 8.908431 7.556052 5.157857 48 H 6.714271 8.125771 9.936618 8.085486 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476357 5.985466 4.539458 0.000000 45 H 4.538407 7.176929 6.087832 1.771894 0.000000 46 H 3.518062 6.435693 6.082407 4.762038 4.411709 47 H 4.911853 6.909045 6.005496 4.906290 4.853282 48 H 3.563997 5.171800 4.573267 4.423883 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729695 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660830311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236263190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1364 734. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 0.000001960 0.000001278 2 9 0.000000466 0.000001799 0.000001246 3 9 -0.000001557 -0.000000573 -0.000000720 4 8 -0.000000444 -0.000000462 -0.000000053 5 7 0.000001572 -0.000000538 0.000000154 6 7 0.000001728 -0.000001156 -0.000000507 7 7 0.000002345 -0.000001404 -0.000000384 8 7 -0.000000333 0.000000380 0.000000167 9 7 -0.000000140 -0.000003113 -0.000002017 10 6 0.000002054 -0.000001755 -0.000000672 11 6 0.000001712 -0.000000600 0.000000088 12 6 0.000001039 0.000000305 0.000000403 13 6 -0.000000084 0.000000518 0.000000150 14 6 -0.000000580 0.000001268 0.000000686 15 6 -0.000001739 0.000001435 0.000000522 16 6 -0.000000360 0.000001098 0.000000577 17 6 0.000000201 0.000001351 0.000000870 18 6 -0.000000092 0.000000453 0.000000367 19 6 0.000000061 -0.000002530 -0.000001467 20 6 -0.000000038 -0.000000239 -0.000000169 21 6 0.000000475 -0.000000328 -0.000000104 22 6 0.000000395 -0.000001040 -0.000000544 23 6 -0.000000086 -0.000001737 -0.000001130 24 6 -0.000000597 -0.000001685 -0.000001301 25 6 -0.000000509 -0.000000976 -0.000000761 26 6 -0.000000467 0.000000575 0.000000217 27 6 -0.000000817 -0.000000072 -0.000000269 28 6 -0.000001096 -0.000000024 -0.000000166 29 6 -0.000000890 0.000000760 0.000000191 30 6 -0.000000315 0.000001305 0.000000768 31 6 -0.000000183 0.000001212 0.000000800 32 1 0.000002322 -0.000002431 -0.000001079 33 1 0.000001718 0.000000024 0.000000292 34 1 -0.000000382 -0.000000309 -0.000000401 35 1 -0.000000284 0.000001810 0.000001082 36 1 0.000000489 0.000001535 0.000001057 37 1 0.000000969 0.000000166 0.000000316 38 1 0.000000905 -0.000001109 -0.000000479 39 1 -0.000001014 -0.000002245 -0.000001631 40 1 -0.000000995 -0.000000934 -0.000000802 41 1 -0.000001110 -0.000000594 -0.000000648 42 1 -0.000001028 0.000000758 0.000000269 43 1 -0.000000103 0.000001869 0.000001167 44 1 0.000001368 0.000000861 0.000000838 45 1 0.000001284 0.000000263 0.000000416 46 1 -0.000002032 0.000000753 0.000000062 47 1 -0.000002054 0.000001914 0.000000784 48 1 -0.000001944 0.000001481 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000189 RMS 0.000000054 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.46D-10 DEPred=-4.97D-12 R= 2.93D+01 Trust test= 2.93D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00073 0.00260 0.00297 0.00363 0.00746 Eigenvalues --- 0.00802 0.01182 0.01453 0.01488 0.01660 Eigenvalues --- 0.01841 0.01931 0.02081 0.02111 0.02147 Eigenvalues --- 0.02158 0.02175 0.02178 0.02204 0.02209 Eigenvalues --- 0.02222 0.02239 0.02247 0.02257 0.02269 Eigenvalues --- 0.02284 0.02361 0.02424 0.02476 0.02589 Eigenvalues --- 0.03191 0.03621 0.04135 0.04400 0.04854 Eigenvalues --- 0.04941 0.05357 0.05519 0.05599 0.05703 Eigenvalues --- 0.06018 0.06321 0.06746 0.07345 0.07869 Eigenvalues --- 0.07974 0.08497 0.09544 0.11320 0.12750 Eigenvalues --- 0.14466 0.14986 0.15737 0.15771 0.15958 Eigenvalues --- 0.15984 0.15998 0.16006 0.16007 0.16020 Eigenvalues --- 0.16032 0.16046 0.16263 0.17624 0.18633 Eigenvalues --- 0.19714 0.21289 0.21562 0.21736 0.22002 Eigenvalues --- 0.22747 0.22910 0.23360 0.24011 0.24369 Eigenvalues --- 0.24577 0.24680 0.24914 0.24999 0.25228 Eigenvalues --- 0.25728 0.26066 0.26268 0.27178 0.28353 Eigenvalues --- 0.28617 0.29390 0.30386 0.31213 0.31850 Eigenvalues --- 0.33315 0.33936 0.34521 0.34599 0.34601 Eigenvalues --- 0.34808 0.34976 0.35005 0.35334 0.35459 Eigenvalues --- 0.35496 0.35563 0.35573 0.35617 0.35768 Eigenvalues --- 0.35901 0.36110 0.36355 0.37226 0.37806 Eigenvalues --- 0.39023 0.40432 0.41501 0.42113 0.42656 Eigenvalues --- 0.43315 0.44837 0.45877 0.45975 0.46514 Eigenvalues --- 0.46601 0.47127 0.47541 0.47991 0.48249 Eigenvalues --- 0.48732 0.49047 0.49890 0.52985 0.53207 Eigenvalues --- 0.53747 0.55295 0.55621 0.58893 0.61114 Eigenvalues --- 0.64702 0.68180 1.27035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.76043981D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34722 0.30777 0.04625 0.29980 -0.00105 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.377402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.928110 6.677761 2 9 0 -2.006111 10.812595 2.835524 3 9 0 2.413131 9.468111 0.000802 4 8 0 1.073017 8.393363 4.472326 5 7 0 1.116973 11.170565 5.083934 6 7 0 2.152748 10.907517 5.912724 7 7 0 2.697704 12.553212 4.460893 8 7 0 -0.511525 7.358155 6.486414 9 7 0 3.789895 4.281044 11.977979 10 6 0 3.071449 11.761189 5.500644 11 6 0 1.461988 12.147026 4.227121 12 6 0 -0.104816 10.396352 5.145663 13 6 0 -0.064341 9.169100 4.193967 14 6 0 -1.365229 8.319791 4.372565 15 6 0 -1.374100 7.104633 3.433881 16 6 0 -1.499558 7.859592 5.800740 17 6 0 -2.209299 7.235766 8.040864 18 6 0 -0.891048 7.006980 7.765509 19 6 0 2.997786 4.743435 11.267995 20 6 0 0.109543 6.428568 8.681423 21 6 0 -0.108429 6.398005 10.064285 22 6 0 0.832805 5.842994 10.916302 23 6 0 2.017376 5.315443 10.389361 24 6 0 2.251043 5.348147 9.010232 25 6 0 1.300329 5.901991 8.167194 26 6 0 0.063044 9.652188 2.751840 27 6 0 1.188609 9.324839 1.997845 28 6 0 1.314176 9.798774 0.702211 29 6 0 0.354161 10.599426 0.106075 30 6 0 -0.774420 10.932129 0.846890 31 6 0 -0.898401 10.457628 2.141425 32 1 0 4.043091 11.818809 5.970567 33 1 0 0.791222 12.526659 3.469905 34 1 0 0.903479 7.945429 5.320825 35 1 0 -2.219668 8.957564 4.136234 36 1 0 -2.757840 7.022218 8.946089 37 1 0 -1.011521 6.825152 10.486032 38 1 0 0.658244 5.824820 11.985857 39 1 0 3.169611 4.939487 8.604959 40 1 0 1.475027 5.923575 7.098019 41 1 0 1.961652 8.704577 2.430989 42 1 0 0.486816 10.952714 -0.909222 43 1 0 -1.557525 11.555477 0.432283 44 1 0 -0.946464 11.045061 4.901380 45 1 0 -0.209670 10.061781 6.178056 46 1 0 -0.495213 6.482304 3.615049 47 1 0 -2.270956 6.503650 3.600232 48 1 0 -1.365251 7.427062 2.390316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728029 5.419685 0.000000 4 O 4.648876 4.244153 4.790147 0.000000 5 N 5.472186 3.864860 5.515125 2.844091 0.000000 6 N 5.994980 5.174387 6.090198 3.092173 1.352375 7 N 7.660874 5.272328 5.430584 4.465880 2.190571 8 N 2.553166 5.243657 7.420828 2.763871 4.376463 9 N 9.348778 12.642758 13.124554 8.979277 10.106329 10 C 7.270100 5.812427 5.994986 4.048879 2.083857 11 C 6.606880 3.967992 5.093430 3.781721 1.344112 12 C 4.096406 3.020749 5.802696 2.419223 1.447752 13 C 4.035556 2.883906 4.879539 1.404577 2.488656 14 C 2.848971 2.997882 5.891261 2.441395 3.846334 15 C 3.717710 3.808734 5.631623 2.954247 5.045783 16 C 1.733180 4.215368 7.178841 2.944103 4.280490 17 C 1.717968 6.319063 9.539016 4.984787 5.940553 18 C 2.539574 6.326991 8.790076 4.077336 5.344009 19 C 8.191499 11.531706 12.231680 7.950334 9.115266 20 C 3.986026 7.607247 9.481482 4.743964 6.036835 21 C 4.704244 8.680137 10.819312 6.053700 7.005915 22 C 6.078562 9.902290 11.609782 6.934473 7.904447 23 C 6.760534 10.171901 11.194794 6.736223 7.952405 24 C 6.292496 9.279577 9.908087 5.590498 7.113542 25 C 4.975474 7.967012 8.980283 4.462135 6.107208 26 C 5.265365 2.373805 3.622844 2.358975 2.975718 27 C 6.429420 3.622342 2.346947 2.646520 3.596635 28 C 7.599831 4.074698 1.344996 4.030769 4.595671 29 C 7.843837 3.614723 2.351662 4.944453 5.068251 30 C 6.924219 2.342225 3.608282 4.796055 4.646155 31 C 5.600331 1.354547 4.065421 3.685211 3.637083 32 H 8.071106 6.887221 6.619717 4.774908 3.125461 33 H 6.764358 3.341486 4.901018 4.262440 2.133118 34 H 4.125931 4.781535 5.735874 0.974340 3.240864 35 H 2.849037 2.275652 6.230994 3.357537 4.114448 36 H 2.453814 7.229872 10.617886 6.047319 6.865800 37 H 4.432301 8.684422 11.342553 6.555093 7.252294 38 H 6.777207 10.756639 12.648902 7.951264 8.742081 39 H 7.114944 9.724601 9.752549 5.779586 7.445621 40 H 4.914988 7.361365 7.988382 3.627082 5.631665 41 H 6.571568 4.511157 2.587010 2.248018 3.719233 42 H 8.878003 4.500828 2.596706 5.987902 6.030131 43 H 7.363700 2.555127 4.506593 5.765473 5.379494 44 H 4.130229 2.333378 6.147301 3.360640 2.075295 45 H 3.542400 3.868261 6.737210 2.708952 2.046091 46 H 4.208203 4.652084 5.516909 2.616566 5.170741 47 H 3.467199 4.384282 6.609432 3.938746 5.954791 48 H 4.613292 3.474298 4.914450 3.348679 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474979 6.433545 0.000000 9 N 9.131139 11.230682 7.624180 0.000000 10 C 1.320067 1.359437 5.761610 9.920917 0.000000 11 C 2.203359 1.321601 5.650880 11.285771 2.088323 12 C 2.438497 3.602093 3.345694 9.962244 3.475262 13 C 3.300258 4.376341 2.955471 9.966899 4.273115 14 C 4.630829 5.868312 2.474250 10.036389 5.727119 15 C 5.748499 6.879052 3.182179 10.375023 6.761504 16 C 4.758332 6.437567 1.302996 8.884965 6.017194 17 C 6.085901 8.072800 2.305153 7.760256 7.403949 18 C 5.283151 7.386495 1.379654 6.861987 6.590409 19 C 8.209075 10.364328 6.481939 1.159880 9.083866 20 C 5.648129 7.875450 2.463315 5.387406 6.879468 21 C 6.533305 8.784017 3.726330 4.831219 7.726719 22 C 7.240679 9.496166 4.871021 3.508736 8.328620 23 C 7.164488 9.380558 5.079469 2.595287 8.158325 24 C 6.364809 8.532816 4.247536 3.509174 7.356451 25 C 5.555586 7.741321 2.868493 4.831924 6.676642 26 C 3.991730 4.275305 4.420381 11.307531 4.588498 27 C 4.331364 4.332016 5.187057 11.480838 4.663742 28 C 5.392769 4.860943 6.538104 12.795213 5.473942 29 C 6.086626 5.317322 7.208605 13.880502 6.150994 30 C 5.850777 5.267312 6.681813 13.746674 6.093889 31 C 4.871818 4.764806 5.351200 12.525498 5.361281 32 H 2.099333 2.151402 6.395941 9.642148 1.080850 33 H 3.231523 2.148822 6.124534 12.221683 3.147901 34 H 3.268789 5.019002 1.925026 8.128765 4.392317 35 H 5.106491 6.100380 3.316505 10.930583 6.141485 36 H 6.957781 8.970610 3.347953 7.718758 8.264959 37 H 6.898800 9.103368 4.065837 5.634890 8.117215 38 H 8.059174 10.298337 5.827808 3.491495 9.117128 39 H 6.625671 8.681289 4.887632 3.492215 7.495467 40 H 5.167582 7.238885 2.525563 5.645400 6.259225 41 H 4.124554 4.412966 4.937199 10.679661 4.471835 42 H 7.022559 6.023932 8.283295 14.882926 6.958473 43 H 6.649904 5.944085 7.440708 14.656582 6.867169 44 H 3.262951 3.968439 4.036680 10.874893 4.124994 45 H 2.523229 4.196272 2.737845 9.113317 3.756676 46 H 5.645663 6.911302 3.002019 9.651234 6.644033 47 H 6.656637 7.875628 3.486520 10.576415 7.732695 48 H 6.074310 6.860925 4.184688 11.331207 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346465 1.553548 0.000000 14 C 4.760467 2.549202 1.563820 0.000000 15 C 5.839380 3.921313 2.560317 1.535518 0.000000 16 C 5.443264 2.968094 2.521186 1.506490 2.487514 17 C 7.221043 4.774971 4.810119 3.917140 4.683914 18 C 6.669111 4.355410 4.256068 3.668840 4.359573 19 C 10.331782 8.891825 8.888475 8.909162 9.276959 20 C 7.373647 5.318915 5.260989 4.931321 5.494993 21 C 8.342058 6.338741 6.491652 6.137466 6.787010 22 C 9.213134 7.410295 7.553651 7.333919 7.902454 23 C 9.216951 7.603664 7.587300 7.527945 7.942418 24 C 8.350180 6.780069 6.569405 6.589085 6.879141 25 C 7.385849 5.594941 5.321922 5.229738 5.568049 26 C 3.218341 2.512438 1.526215 2.538109 3.003432 27 C 3.606820 3.567891 2.533198 3.629257 3.682254 28 C 4.238057 4.702648 3.806462 4.778923 4.684789 29 C 4.539314 5.064519 4.351073 5.133808 5.125891 30 C 4.231248 4.383477 3.849078 4.427612 4.658526 31 C 3.574302 3.107890 2.562984 3.125102 3.624818 32 H 3.132000 4.461948 5.200795 6.636766 7.616048 33 H 1.080475 2.854690 3.539698 4.812776 5.838517 34 H 4.377389 2.656005 1.924540 2.487244 3.074876 35 H 4.871911 2.749847 2.166452 1.092095 2.154446 36 H 8.144892 5.732936 5.869132 4.953805 5.683834 37 H 8.579892 6.488075 6.780953 6.303454 7.066994 38 H 10.040631 8.262531 8.509988 8.263264 8.882828 39 H 8.604072 7.243340 6.914110 7.064303 7.216177 40 H 6.853726 5.129652 4.619156 4.608362 4.789397 41 H 3.914870 3.808129 2.725531 3.871165 3.833126 42 H 5.362776 6.109108 5.433930 6.185438 6.093709 43 H 4.885508 5.066546 4.698368 5.102203 5.371523 44 H 2.733056 1.090353 2.190389 2.807509 4.226512 45 H 3.308902 1.090307 2.180507 2.762181 4.198943 46 H 6.024478 4.220777 2.782025 2.169589 1.092042 47 H 6.795260 4.715257 3.510882 2.171453 1.092338 48 H 5.800447 4.242324 2.824928 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202678 4.266712 1.435407 2.792119 24 C 5.538520 4.939375 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720024 1.399888 26 C 3.866642 6.243110 5.748417 10.258336 6.749359 27 C 4.882131 7.240724 6.554647 10.497526 7.363626 28 C 6.137795 8.534619 7.908685 11.833291 8.745127 29 C 6.585756 8.991464 8.551207 12.879047 9.538998 30 C 5.874260 8.214331 7.955355 12.693655 9.079832 31 C 4.527888 6.848521 6.598283 11.451050 7.747312 32 H 6.813604 8.023889 7.121885 8.900355 7.202516 33 H 5.697542 7.608571 7.193685 11.236445 8.050548 34 H 2.451995 4.194237 3.174507 7.071613 3.771581 35 H 2.120066 4.267415 4.329162 9.789929 5.699103 36 H 3.489654 1.079783 2.208826 6.611454 2.940128 37 H 4.822884 2.753565 2.729253 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675476 3.403656 39 H 6.179951 5.875693 4.633374 2.675765 3.404001 40 H 3.778790 4.023066 2.686564 4.593498 2.150984 41 H 4.903999 7.143175 6.283060 9.739450 6.904958 42 H 7.650927 10.059264 9.629034 13.897652 10.610877 43 H 6.517919 8.773553 8.655012 13.585560 9.854574 44 H 3.355887 5.095277 4.951000 9.787818 6.059363 45 H 2.579887 3.931276 3.509429 8.029947 4.423683 46 H 2.771801 4.805584 4.202177 8.590244 5.102623 47 H 2.697383 4.501002 4.416676 9.468505 5.611677 48 H 3.440366 5.716442 5.412397 10.249445 6.538351 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005684 9.042176 8.997694 7.904402 6.702307 27 C 8.678487 9.580643 9.337004 8.131200 7.056149 28 C 10.061683 10.963921 10.697458 9.471483 8.420871 29 C 10.818128 11.820058 11.680442 10.509905 9.377781 30 C 10.293794 11.396294 11.419283 10.342844 9.121059 31 C 8.937355 10.064313 10.147525 9.121748 7.867537 32 H 7.961078 8.395034 8.119300 7.370241 6.881616 33 H 9.047410 10.006095 10.068960 9.184624 8.136949 34 H 5.091061 5.977842 5.817873 4.708877 3.526322 35 H 6.793413 8.061479 8.385653 7.534652 6.162430 36 H 2.942683 4.262046 5.272457 5.281623 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147618 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238491 9.025713 8.650146 7.391604 6.418402 42 H 11.896116 12.886892 12.719254 11.529060 10.418874 43 H 11.021564 12.176240 12.282563 11.252437 9.997904 44 H 6.996644 8.149024 8.469404 7.717612 6.493442 45 H 5.341936 6.429299 6.724771 6.024505 4.851867 46 H 6.461375 7.448534 7.318878 6.159240 4.927755 47 H 6.817014 7.974628 8.117506 7.145051 5.828655 48 H 7.844002 8.946126 8.937887 7.824497 6.542437 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558348 5.490945 6.267622 7.034726 7.088490 33 H 3.050974 3.546340 3.921092 3.901359 3.445862 34 H 3.196724 3.609192 4.993511 5.876995 5.634875 35 H 2.758591 4.040291 4.998820 5.055937 4.099686 36 H 7.296770 8.315926 9.604796 10.031292 9.209689 37 H 8.304490 9.118022 10.486870 11.128960 10.480292 38 H 10.013495 10.596783 11.980952 12.806973 12.337492 39 H 8.131379 8.173716 9.460905 10.592106 10.566682 40 H 5.897926 6.136970 7.479933 8.485706 8.319990 41 H 2.146072 1.081635 2.145964 3.402896 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753130 3.993522 4.929172 4.988504 4.059709 45 H 3.461373 4.469053 5.690005 6.121759 5.431186 46 H 3.332408 3.678398 4.770480 5.475858 5.248008 47 H 4.010064 4.742925 5.666528 5.989637 5.425120 48 H 2.668691 3.205899 3.956519 4.270600 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397929 0.000000 33 H 2.983383 4.162814 0.000000 34 H 4.434693 5.028161 4.942284 0.000000 35 H 2.824040 7.125563 4.716767 3.490232 0.000000 36 H 7.846210 8.838195 8.537172 5.234512 5.212475 37 H 9.101656 8.418737 9.218628 5.621531 6.806374 38 H 10.990855 9.141597 10.837609 6.998555 8.928216 39 H 9.422095 7.418090 9.465236 4.995656 8.072098 40 H 7.124508 6.528391 7.565151 2.751904 5.623880 41 H 3.367037 5.153586 4.130080 3.169730 4.522754 42 H 3.386796 7.792863 4.663338 6.930430 6.063193 43 H 2.135623 7.880917 3.960676 6.556435 4.572400 44 H 2.822187 5.161154 2.695145 3.633998 2.562058 45 H 4.114054 4.606102 3.796247 2.540254 3.070574 46 H 4.258793 7.390735 6.181440 2.647026 3.061419 47 H 4.432377 8.587002 6.757999 3.887957 2.512294 48 H 3.076397 7.832994 5.641079 3.742155 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726900 2.457286 0.000000 39 H 6.291964 4.957421 4.303631 0.000000 40 H 4.747583 4.298185 4.956596 2.472026 0.000000 41 H 8.218910 8.789523 10.064163 7.331642 5.454534 42 H 11.095213 12.212027 13.878320 11.570477 9.507087 43 H 9.719882 11.124387 13.085685 11.528650 9.238330 44 H 5.985318 7.000015 8.945157 8.242366 6.076056 45 H 4.836747 5.447695 7.241247 6.599037 4.561719 46 H 5.816441 6.898879 8.475446 6.380472 4.040434 47 H 5.392974 7.007410 8.908408 7.556035 5.157847 48 H 6.714266 8.125764 9.936605 8.085468 5.700010 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476364 5.985476 4.539466 0.000000 45 H 4.538409 7.176934 6.087837 1.771894 0.000000 46 H 3.518051 6.435680 6.082400 4.762040 4.411711 47 H 4.911841 6.909027 6.005484 4.906290 4.853285 48 H 3.563984 5.171782 4.573256 4.423883 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651817192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227249935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000043 0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3648 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000426 0.000001854 0.000001097 2 9 0.000000378 0.000002070 0.000001476 3 9 -0.000001726 -0.000000494 -0.000000628 4 8 -0.000000600 -0.000000411 -0.000000158 5 7 0.000002035 -0.000000455 -0.000000729 6 7 0.000002116 -0.000001764 0.000000183 7 7 0.000001269 -0.000001982 -0.000001095 8 7 -0.000000627 0.000000843 -0.000000205 9 7 -0.000000041 -0.000003045 -0.000001985 10 6 0.000001951 -0.000001594 -0.000000258 11 6 0.000001692 0.000000603 0.000000097 12 6 0.000001004 0.000000130 0.000000313 13 6 -0.000000082 0.000000174 0.000000492 14 6 -0.000000540 0.000001704 0.000000882 15 6 -0.000002084 0.000001190 0.000000516 16 6 -0.000000109 0.000000634 0.000000249 17 6 -0.000000055 0.000001281 0.000001282 18 6 -0.000000017 0.000000355 0.000000407 19 6 -0.000000047 -0.000002623 -0.000001448 20 6 -0.000000072 -0.000000316 -0.000000076 21 6 0.000000484 -0.000000238 -0.000000098 22 6 0.000000447 -0.000001040 -0.000000438 23 6 -0.000000105 -0.000001647 -0.000001132 24 6 -0.000000663 -0.000001644 -0.000001374 25 6 -0.000000558 -0.000001065 -0.000000797 26 6 -0.000000167 0.000000586 -0.000000005 27 6 -0.000000928 0.000000092 -0.000000418 28 6 -0.000001133 -0.000000082 -0.000000281 29 6 -0.000000739 0.000000680 0.000000327 30 6 -0.000000244 0.000001344 0.000000631 31 6 -0.000000088 0.000000950 0.000000565 32 1 0.000002369 -0.000002573 -0.000001038 33 1 0.000002053 -0.000000125 0.000000658 34 1 -0.000000485 -0.000000048 -0.000000281 35 1 -0.000000060 0.000001772 0.000001164 36 1 0.000000544 0.000001523 0.000001240 37 1 0.000000949 0.000000231 0.000000255 38 1 0.000000996 -0.000001075 -0.000000520 39 1 -0.000001000 -0.000002270 -0.000001585 40 1 -0.000001041 -0.000000980 -0.000000849 41 1 -0.000001162 -0.000000551 -0.000000608 42 1 -0.000000972 0.000000793 0.000000307 43 1 -0.000000142 0.000001938 0.000001232 44 1 0.000001401 0.000000798 0.000000829 45 1 0.000001222 0.000000289 0.000000380 46 1 -0.000001942 0.000000765 0.000000057 47 1 -0.000001967 0.000001939 0.000000742 48 1 -0.000001940 0.000001481 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000900 RMS 0.000000169 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= -6.32D-11 DEPred=-6.38D-12 R= 9.91D+00 Trust test= 9.91D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00287 0.00365 0.00491 0.00534 Eigenvalues --- 0.00871 0.01101 0.01310 0.01563 0.01796 Eigenvalues --- 0.01855 0.01946 0.02074 0.02109 0.02152 Eigenvalues --- 0.02167 0.02171 0.02179 0.02184 0.02205 Eigenvalues --- 0.02218 0.02236 0.02243 0.02245 0.02261 Eigenvalues --- 0.02276 0.02323 0.02393 0.02506 0.02616 Eigenvalues --- 0.02760 0.03234 0.04050 0.04457 0.04510 Eigenvalues --- 0.04727 0.05113 0.05290 0.05544 0.05554 Eigenvalues --- 0.05754 0.06321 0.06635 0.07085 0.07517 Eigenvalues --- 0.07877 0.08222 0.08527 0.09544 0.11743 Eigenvalues --- 0.14341 0.15182 0.15424 0.15765 0.15932 Eigenvalues --- 0.15961 0.15992 0.15999 0.16006 0.16009 Eigenvalues --- 0.16034 0.16051 0.16168 0.17344 0.18883 Eigenvalues --- 0.19652 0.19783 0.21333 0.21918 0.22005 Eigenvalues --- 0.22735 0.22823 0.22948 0.23516 0.23794 Eigenvalues --- 0.24456 0.24562 0.24886 0.24978 0.25131 Eigenvalues --- 0.25351 0.25704 0.26041 0.27748 0.28420 Eigenvalues --- 0.28681 0.29626 0.29898 0.30839 0.31269 Eigenvalues --- 0.32232 0.33511 0.34289 0.34454 0.34627 Eigenvalues --- 0.34686 0.34872 0.34895 0.35108 0.35248 Eigenvalues --- 0.35385 0.35499 0.35539 0.35568 0.35600 Eigenvalues --- 0.35787 0.35905 0.36078 0.36494 0.37513 Eigenvalues --- 0.38794 0.39680 0.41253 0.42498 0.42703 Eigenvalues --- 0.43030 0.43700 0.45302 0.45655 0.45953 Eigenvalues --- 0.46385 0.47103 0.47208 0.47671 0.47811 Eigenvalues --- 0.48306 0.48811 0.49274 0.51804 0.52586 Eigenvalues --- 0.53631 0.53777 0.55646 0.56722 0.60199 Eigenvalues --- 0.64458 0.67621 1.27238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.01346395D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09688 0.05124 0.29846 0.29073 0.26270 Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.008606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.928089 6.677750 2 9 0 -2.006112 10.812594 2.835530 3 9 0 2.413138 9.468141 0.000804 4 8 0 1.073011 8.393342 4.472313 5 7 0 1.116976 11.170541 5.083938 6 7 0 2.152756 10.907474 5.912717 7 7 0 2.697704 12.553198 4.460914 8 7 0 -0.511528 7.358147 6.486407 9 7 0 3.789904 4.281082 11.977988 10 6 0 3.071455 11.761154 5.500648 11 6 0 1.461985 12.147021 4.227145 12 6 0 -0.104815 10.396332 5.145663 13 6 0 -0.064344 9.169085 4.193960 14 6 0 -1.365235 8.319780 4.372556 15 6 0 -1.374112 7.104625 3.433868 16 6 0 -1.499564 7.859576 5.800730 17 6 0 -2.209302 7.235756 8.040858 18 6 0 -0.891051 7.006976 7.765504 19 6 0 2.997792 4.743466 11.268002 20 6 0 0.109543 6.428573 8.681420 21 6 0 -0.108422 6.398033 10.064285 22 6 0 0.832815 5.843030 10.916305 23 6 0 2.017381 5.315466 10.389364 24 6 0 2.251041 5.348149 9.010234 25 6 0 1.300325 5.901984 8.167193 26 6 0 0.063042 9.652184 2.751836 27 6 0 1.188609 9.324845 1.997841 28 6 0 1.314180 9.798794 0.702213 29 6 0 0.354166 10.599451 0.106082 30 6 0 -0.774418 10.932144 0.846898 31 6 0 -0.898402 10.457629 2.141427 32 1 0 4.043101 11.818762 5.970564 33 1 0 0.791214 12.526671 3.469942 34 1 0 0.903478 7.945419 5.320818 35 1 0 -2.219671 8.957557 4.136230 36 1 0 -2.757841 7.022211 8.946085 37 1 0 -1.011509 6.825191 10.486029 38 1 0 0.658261 5.824872 11.985861 39 1 0 3.169605 4.939480 8.604963 40 1 0 1.475017 5.923552 7.098016 41 1 0 1.961653 8.704582 2.430982 42 1 0 0.486824 10.952751 -0.909210 43 1 0 -1.557522 11.555498 0.432296 44 1 0 -0.946460 11.045045 4.901381 45 1 0 -0.209673 10.061756 6.178054 46 1 0 -0.495226 6.482295 3.615030 47 1 0 -2.270969 6.503644 3.600218 48 1 0 -1.365265 7.427059 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648876 4.244153 4.790148 0.000000 5 N 5.472186 3.864860 5.515111 2.844091 0.000000 6 N 5.994980 5.174386 6.090172 3.092163 1.352375 7 N 7.660872 5.272329 5.430574 4.465888 2.190570 8 N 2.553165 5.243652 7.420835 2.763869 4.376448 9 N 9.348776 12.642744 13.124557 8.979273 10.106291 10 C 7.270100 5.812427 5.994962 4.048877 2.083856 11 C 6.606879 3.967995 5.093432 3.781734 1.344112 12 C 4.096407 3.020748 5.802689 2.419224 1.447751 13 C 4.035557 2.883906 4.879540 1.404576 2.488656 14 C 2.848971 2.997882 5.891269 2.441395 3.846333 15 C 3.717707 3.808735 5.631642 2.954247 5.045783 16 C 1.733180 4.215367 7.178848 2.944103 4.280486 17 C 1.717969 6.319058 9.539023 4.984787 5.940542 18 C 2.539573 6.326984 8.790083 4.077334 5.343991 19 C 8.191497 11.531693 12.231685 7.950331 9.115229 20 C 3.986025 7.607238 9.481488 4.743962 6.036809 21 C 4.704244 8.680119 10.819310 6.053692 7.005876 22 C 6.078562 9.902272 11.609781 6.934466 7.904405 23 C 6.760532 10.171889 11.194799 6.736220 7.952370 24 C 6.292494 9.279572 9.908099 5.590499 7.113518 25 C 4.975472 7.967009 8.980296 4.462137 6.107190 26 C 5.265367 2.373805 3.622844 2.358975 2.975716 27 C 6.429424 3.622342 2.346947 2.646521 3.596627 28 C 7.599837 4.074698 1.344996 4.030770 4.595660 29 C 7.843841 3.614723 2.351661 4.944454 5.068242 30 C 6.924222 2.342225 3.608281 4.796055 4.646150 31 C 5.600333 1.354548 4.065421 3.685211 3.637082 32 H 8.071107 6.887219 6.619685 4.774902 3.125460 33 H 6.764356 3.341492 4.901036 4.262460 2.133118 34 H 4.125934 4.781533 5.735879 0.974340 3.240849 35 H 2.849037 2.275651 6.231000 3.357536 4.114446 36 H 2.453816 7.229868 10.617893 6.047319 6.865787 37 H 4.432300 8.684397 11.342545 6.555082 7.252248 38 H 6.777207 10.756617 12.648896 7.951255 8.742033 39 H 7.114943 9.724601 9.752567 5.779591 7.445605 40 H 4.914985 7.361370 7.988404 3.627091 5.631661 41 H 6.571574 4.511156 2.587011 2.248018 3.719222 42 H 8.878008 4.500828 2.596705 5.987903 6.030120 43 H 7.363702 2.555127 4.506593 5.765473 5.379489 44 H 4.130232 2.333374 6.147290 3.360639 2.075294 45 H 3.542398 3.868258 6.737205 2.708955 2.046092 46 H 4.208201 4.652084 5.516927 2.616564 5.170739 47 H 3.467194 4.384284 6.609454 3.938745 5.954791 48 H 4.613288 3.474299 4.914474 3.348680 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474959 6.433533 0.000000 9 N 9.131092 11.230637 7.624180 0.000000 10 C 1.320067 1.359437 5.761593 9.920866 0.000000 11 C 2.203360 1.321600 5.650870 11.285733 2.088324 12 C 2.438497 3.602091 3.345681 9.962218 3.475262 13 C 3.300251 4.376345 2.955466 9.966890 4.273113 14 C 4.630823 5.868314 2.474251 10.036390 5.727117 15 C 5.748492 6.879059 3.182188 10.375040 6.761502 16 C 4.758326 6.437565 1.302996 8.884965 6.017190 17 C 6.085889 8.072787 2.305154 7.760255 7.403937 18 C 5.283130 7.386477 1.379655 6.861986 6.590389 19 C 8.209028 10.364285 6.481939 1.159880 9.083817 20 C 5.648096 7.875422 2.463315 5.387405 6.879437 21 C 6.533261 8.783972 3.726329 4.831219 7.726672 22 C 7.240630 9.496116 4.871020 3.508736 8.328568 23 C 7.164443 9.380518 5.079469 2.595287 8.158279 24 C 6.364775 8.532792 4.247538 3.509174 7.356419 25 C 5.555558 7.741305 2.868495 4.831924 6.676618 26 C 3.991720 4.275309 4.420380 11.307525 4.588493 27 C 4.331345 4.332015 5.187060 11.480837 4.663729 28 C 5.392749 4.860937 6.538109 12.795212 5.473925 29 C 6.086610 5.317317 7.208607 13.880499 6.150980 30 C 5.850768 5.267310 6.681813 13.746666 6.093881 31 C 4.871812 4.764809 5.351197 12.525489 5.361278 32 H 2.099332 2.151403 6.395923 9.642088 1.080850 33 H 3.231524 2.148821 6.124528 12.221650 3.147901 34 H 3.268762 5.018994 1.925027 8.128760 4.392299 35 H 5.106486 6.100379 3.316503 10.930580 6.141482 36 H 6.957769 8.970593 3.347953 7.718755 8.264945 37 H 6.898752 9.103314 4.065833 5.634891 8.117164 38 H 8.059121 10.298277 5.827807 3.491495 9.117068 39 H 6.625642 8.681275 4.887635 3.492214 7.495442 40 H 5.167567 7.238886 2.525567 5.645400 6.259217 41 H 4.124529 4.412963 4.937204 10.679662 4.471817 42 H 7.022540 6.023923 8.283299 14.882923 6.958456 43 H 6.649896 5.944082 7.440707 14.656572 6.867162 44 H 3.262954 3.968434 4.036668 10.874866 4.124994 45 H 2.523234 4.196271 2.737828 9.113289 3.756678 46 H 5.645652 6.911308 3.002031 9.651256 6.644029 47 H 6.656630 7.875634 3.486530 10.576436 7.732693 48 H 6.074303 6.860936 4.184696 11.331224 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760472 2.549200 1.563820 0.000000 15 C 5.839392 3.921313 2.560318 1.535518 0.000000 16 C 5.443264 2.968092 2.521186 1.506490 2.487514 17 C 7.221031 4.774962 4.810117 3.917141 4.683920 18 C 6.669095 4.355395 4.256064 3.668841 4.359582 19 C 10.331747 8.891799 8.888467 8.909163 9.276975 20 C 7.373623 5.318895 5.260983 4.931322 5.495006 21 C 8.342017 6.338711 6.491640 6.137464 6.787023 22 C 9.213089 7.410264 7.553638 7.333918 7.902469 23 C 9.216917 7.603639 7.587292 7.527946 7.942434 24 C 8.350162 6.780052 6.569402 6.589088 6.879157 25 C 7.385837 5.594928 5.321921 5.229743 5.568063 26 C 3.218352 2.512437 1.526215 2.538112 3.003437 27 C 3.606828 3.567886 2.533198 3.629263 3.682267 28 C 4.238061 4.702642 3.806463 4.778930 4.684805 29 C 4.539317 5.064513 4.351074 5.133814 5.125906 30 C 4.231252 4.383473 3.849079 4.427615 4.658535 31 C 3.574310 3.107888 2.562985 3.125104 3.624823 32 H 3.132000 4.461948 5.200790 6.636762 7.616043 33 H 1.080474 2.854690 3.539713 4.812787 5.838537 34 H 4.377386 2.655994 1.924538 2.487248 3.074888 35 H 4.871913 2.749844 2.166451 1.092095 2.154447 36 H 8.144876 5.732927 5.869130 4.953807 5.683840 37 H 8.579841 6.488039 6.780936 6.303449 7.067004 38 H 10.040578 8.262496 8.509973 8.263262 8.882843 39 H 8.604063 7.243330 6.914111 7.064309 7.216194 40 H 6.853732 5.129650 4.619162 4.608369 4.789411 41 H 3.914877 3.808123 2.725531 3.871171 3.833141 42 H 5.362776 6.109102 5.433930 6.185444 6.093725 43 H 4.885509 5.066542 4.698368 5.102205 5.371531 44 H 2.733049 1.090353 2.190388 2.807508 4.226511 45 H 3.308899 1.090307 2.180508 2.762178 4.198941 46 H 6.024491 4.220776 2.782024 2.169588 1.092042 47 H 6.795270 4.715257 3.510883 2.171454 1.092338 48 H 5.800463 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034754 2.503540 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756646 2.486863 3.720023 1.399888 26 C 3.866644 6.243110 5.748416 10.258331 6.749355 27 C 4.882136 7.240729 6.554650 10.497526 7.363627 28 C 6.137801 8.534624 7.908689 11.833291 8.745129 29 C 6.585761 8.991467 8.551209 12.879044 9.538998 30 C 5.874263 8.214331 7.955354 12.693648 9.079828 31 C 4.527889 6.848519 6.598280 11.451041 7.747306 32 H 6.813599 8.023877 7.121864 8.900299 7.202482 33 H 5.697544 7.608558 7.193671 11.236414 8.050526 34 H 2.451998 4.194239 3.174507 7.071608 3.771578 35 H 2.120065 4.267415 4.329160 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822880 2.753567 2.729252 4.584709 2.161175 38 H 6.859451 5.077061 4.648564 2.675475 3.403656 39 H 6.179953 5.875691 4.633374 2.675764 3.404001 40 H 3.778792 4.023063 2.686563 4.593498 2.150984 41 H 4.904004 7.143181 6.283065 9.739453 6.904962 42 H 7.650933 10.059268 9.629036 13.897650 10.610877 43 H 6.517920 8.773552 8.655009 13.585550 9.854568 44 H 3.355885 5.095269 4.950987 9.787792 6.059344 45 H 2.579882 3.931264 3.509409 8.029919 4.423659 46 H 2.771801 4.805592 4.202190 8.590266 5.102641 47 H 2.697383 4.501009 4.416687 9.468525 5.611693 48 H 3.440366 5.716447 5.412405 10.249462 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005673 9.042165 8.997689 7.904404 6.702310 27 C 8.678481 9.580638 9.337004 8.131206 7.056157 28 C 10.061678 10.963916 10.697459 9.471491 8.420881 29 C 10.818119 11.820049 11.680440 10.509910 9.377788 30 C 10.293781 11.396281 11.419277 10.342845 9.121062 31 C 8.937341 10.064299 10.147517 9.121747 7.867538 32 H 7.961030 8.394978 8.119248 7.370203 6.881588 33 H 9.047370 10.006053 10.068931 9.184612 8.136942 34 H 5.091053 5.977834 5.817868 4.708877 3.526324 35 H 6.793406 8.061474 8.385650 7.534653 6.162431 36 H 2.942684 4.262046 5.272454 5.281618 4.281389 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238488 9.025711 8.650148 7.391612 6.418413 42 H 11.896107 12.886883 12.719252 11.529067 10.418883 43 H 11.021549 12.176224 12.282554 11.252437 9.997906 44 H 6.996614 8.148993 8.469380 7.717597 6.493431 45 H 5.341901 6.429265 6.724743 6.024487 4.851852 46 H 6.461393 7.448555 7.318900 6.159260 4.927773 47 H 6.817032 7.974648 8.117526 7.145069 5.828670 48 H 7.844013 8.946139 8.937902 7.824513 6.542452 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558340 5.490926 6.267599 7.034708 7.088479 33 H 3.050997 3.546363 3.921113 3.901377 3.445878 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758592 4.040295 4.998826 5.055942 4.099690 36 H 7.296771 8.315930 9.604801 10.031295 9.209689 37 H 8.304474 9.118011 10.486858 11.128944 10.480273 38 H 10.013482 10.596774 11.980943 12.806960 12.337475 39 H 8.131385 8.173728 9.460919 10.592117 10.566689 40 H 5.897936 6.136987 7.479951 8.485722 8.320002 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993514 4.929163 4.988494 4.059701 45 H 3.461372 4.469051 5.690001 6.121754 5.431182 46 H 3.332411 3.678409 4.770495 5.475870 5.248015 47 H 4.010070 4.742939 5.666546 5.989654 5.425131 48 H 2.668698 3.205915 3.956539 4.270618 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397923 0.000000 33 H 2.983402 4.162814 0.000000 34 H 4.434693 5.028139 4.942288 0.000000 35 H 2.824041 7.125559 4.716772 3.490234 0.000000 36 H 7.846209 8.838181 8.537155 5.234513 5.212475 37 H 9.101636 8.418685 9.218577 5.621520 6.806363 38 H 10.990838 9.141535 10.837558 6.998546 8.928208 39 H 9.422099 7.418057 9.465234 4.995659 8.072101 40 H 7.124517 6.528377 7.565163 2.751915 5.623885 41 H 3.367036 5.153561 4.130101 3.169735 4.522758 42 H 3.386796 7.792841 4.663351 6.930433 6.063199 43 H 2.135623 7.880907 3.960685 6.556435 4.572403 44 H 2.822182 5.161154 2.695134 3.633989 2.562055 45 H 4.114052 4.606105 3.796242 2.540244 3.070569 46 H 4.258796 7.390726 6.181461 2.647040 3.061419 47 H 4.432382 8.586996 6.758017 3.887968 2.512296 48 H 3.076403 7.832991 5.641104 3.742166 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336647 0.000000 38 H 4.726902 2.457288 0.000000 39 H 6.291959 4.957422 4.303631 0.000000 40 H 4.747578 4.298185 4.956597 2.472027 0.000000 41 H 8.218915 8.789516 10.064158 7.331656 5.454553 42 H 11.095217 12.212012 13.878306 11.570490 9.507105 43 H 9.719880 11.124364 13.085665 11.528656 9.238340 44 H 5.985309 6.999978 8.945121 8.242357 6.076055 45 H 4.836734 5.447655 7.241209 6.599024 4.561715 46 H 5.816450 6.898895 8.475467 6.380494 4.040451 47 H 5.392982 7.007427 8.908430 7.556053 5.157859 48 H 6.714272 8.125771 9.936618 8.085487 5.700026 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476356 5.985465 4.539458 0.000000 45 H 4.538406 7.176928 6.087832 1.771894 0.000000 46 H 3.518065 6.435694 6.082406 4.762038 4.411709 47 H 4.911856 6.909046 6.005495 4.906289 4.853282 48 H 3.564001 5.171802 4.573266 4.423882 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660789171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236222012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000040 -0.000003 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2955 2778. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000151 0.000001943 0.000001374 2 9 0.000000432 0.000001846 0.000001249 3 9 -0.000001575 -0.000000640 -0.000000757 4 8 -0.000000487 -0.000000356 -0.000000192 5 7 0.000001654 -0.000000565 0.000000082 6 7 0.000001463 -0.000000887 -0.000000424 7 7 0.000002439 -0.000001328 -0.000000528 8 7 -0.000000224 0.000000299 0.000000156 9 7 -0.000000071 -0.000003129 -0.000001961 10 6 0.000002085 -0.000001874 -0.000000542 11 6 0.000001646 -0.000000837 0.000000076 12 6 0.000001138 0.000000385 0.000000415 13 6 -0.000000033 0.000000535 0.000000145 14 6 -0.000000591 0.000001171 0.000000601 15 6 -0.000001700 0.000001405 0.000000521 16 6 -0.000000360 0.000001242 0.000000647 17 6 0.000000183 0.000001321 0.000000817 18 6 -0.000000141 0.000000497 0.000000376 19 6 -0.000000093 -0.000002434 -0.000001617 20 6 -0.000000031 -0.000000270 -0.000000193 21 6 0.000000468 -0.000000352 -0.000000118 22 6 0.000000470 -0.000001125 -0.000000565 23 6 -0.000000059 -0.000001775 -0.000001086 24 6 -0.000000556 -0.000001664 -0.000001187 25 6 -0.000000534 -0.000000920 -0.000000748 26 6 -0.000000429 0.000000644 0.000000232 27 6 -0.000000907 -0.000000052 -0.000000207 28 6 -0.000001091 -0.000000002 -0.000000183 29 6 -0.000000913 0.000000725 0.000000225 30 6 -0.000000348 0.000001330 0.000000782 31 6 -0.000000039 0.000001174 0.000000800 32 1 0.000002325 -0.000002392 -0.000001042 33 1 0.000001768 -0.000000042 0.000000251 34 1 -0.000000401 -0.000000390 -0.000000302 35 1 -0.000000268 0.000001784 0.000001088 36 1 0.000000472 0.000001497 0.000001021 37 1 0.000000934 0.000000129 0.000000312 38 1 0.000000877 -0.000001140 -0.000000508 39 1 -0.000001011 -0.000002192 -0.000001628 40 1 -0.000000982 -0.000000890 -0.000000819 41 1 -0.000001112 -0.000000623 -0.000000659 42 1 -0.000001036 0.000000728 0.000000242 43 1 -0.000000101 0.000001867 0.000001161 44 1 0.000001360 0.000000864 0.000000866 45 1 0.000001277 0.000000284 0.000000417 46 1 -0.000002051 0.000000774 0.000000059 47 1 -0.000002052 0.000001925 0.000000794 48 1 -0.000001944 0.000001513 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003129 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 0.000000496 RMS 0.000000130 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= 1.76D-10 DEPred=-4.01D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- -0.00155 0.00000 0.00000 0.00101 0.00348 Eigenvalues --- 0.00560 0.00803 0.00964 0.01032 0.01514 Eigenvalues --- 0.01622 0.01842 0.01954 0.02024 0.02076 Eigenvalues --- 0.02110 0.02138 0.02158 0.02179 0.02182 Eigenvalues --- 0.02206 0.02214 0.02228 0.02240 0.02249 Eigenvalues --- 0.02262 0.02280 0.02321 0.02378 0.02452 Eigenvalues --- 0.02537 0.03092 0.03141 0.03722 0.04371 Eigenvalues --- 0.04827 0.05094 0.05377 0.05532 0.05577 Eigenvalues --- 0.05731 0.06030 0.06576 0.07427 0.07556 Eigenvalues --- 0.07916 0.08446 0.09587 0.10455 0.11175 Eigenvalues --- 0.13125 0.14222 0.15477 0.15770 0.15808 Eigenvalues --- 0.15935 0.15972 0.15997 0.16003 0.16009 Eigenvalues --- 0.16020 0.16036 0.16131 0.16853 0.17818 Eigenvalues --- 0.18446 0.19604 0.20491 0.21702 0.22036 Eigenvalues --- 0.22642 0.22809 0.23061 0.23294 0.23870 Eigenvalues --- 0.24414 0.24527 0.24781 0.24939 0.24986 Eigenvalues --- 0.25049 0.25745 0.25855 0.26375 0.27642 Eigenvalues --- 0.28568 0.29735 0.30334 0.31846 0.32164 Eigenvalues --- 0.32955 0.33767 0.34080 0.34548 0.34599 Eigenvalues --- 0.34626 0.34795 0.34972 0.35094 0.35341 Eigenvalues --- 0.35489 0.35511 0.35566 0.35643 0.35749 Eigenvalues --- 0.35934 0.36004 0.36254 0.36764 0.37539 Eigenvalues --- 0.39294 0.41126 0.41307 0.42344 0.42733 Eigenvalues --- 0.43025 0.44487 0.45222 0.45923 0.46041 Eigenvalues --- 0.46940 0.47101 0.47593 0.47787 0.48147 Eigenvalues --- 0.48390 0.49539 0.51479 0.51869 0.53254 Eigenvalues --- 0.53981 0.54895 0.57511 0.59486 0.61970 Eigenvalues --- 0.65505 1.26469 2.52188 Eigenvalue 2 is 4.66D-15 Eigenvector: D73 D75 D74 D76 D52 1 0.37736 0.37414 0.31974 0.31652 -0.22380 D50 D48 D63 D15 D67 1 -0.16538 -0.16471 -0.14004 0.13544 -0.11969 Eigenvalue 3 is 2.94D-08 Eigenvector: D50 D51 D48 D16 D42 1 0.32198 0.25023 0.24401 0.19713 -0.19710 D52 D38 D15 D43 D49 1 0.19260 -0.18405 0.18226 -0.17978 0.17226 Use linear search instead of GDIIS. RFO step: Lambda=-1.55272684D-03 EMin=-1.55272386D-03 I= 1 Eig= -1.55D-03 Dot1= 2.27D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.27D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 6.50D-09. Quartic linear search produced a step of -0.92802. Iteration 1 RMS(Cart)= 0.03049766 RMS(Int)= 0.00022343 Iteration 2 RMS(Cart)= 0.00048647 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.01031 0.01030 3.28554 R2 3.24649 0.00000 0.00000 0.00018 0.00019 3.24668 R3 2.55972 0.00000 0.00000 -0.00056 -0.00056 2.55916 R4 2.54167 0.00000 0.00000 0.00310 0.00310 2.54477 R5 2.65426 0.00000 0.00000 0.00616 0.00616 2.66042 R6 1.84124 0.00000 0.00000 0.00026 0.00026 1.84150 R7 2.55562 0.00000 0.00000 0.00299 0.00299 2.55861 R8 2.54000 0.00000 0.00000 -0.00044 -0.00045 2.53956 R9 2.73585 0.00000 0.00000 -0.00293 -0.00293 2.73292 R10 2.49457 0.00000 0.00000 -0.00189 -0.00188 2.49268 R11 2.56896 0.00000 0.00000 0.00049 0.00050 2.56946 R12 2.49746 0.00000 0.00000 0.00083 0.00082 2.49828 R13 2.46230 0.00000 0.00000 -0.00524 -0.00525 2.45705 R14 2.60717 0.00000 0.00000 0.00046 0.00047 2.60764 R15 2.19186 0.00000 0.00000 0.00019 0.00019 2.19204 R16 2.04251 0.00000 0.00000 0.00017 0.00017 2.04268 R17 2.04180 0.00000 0.00000 0.00026 0.00026 2.04206 R18 2.93578 0.00000 0.00000 -0.00484 -0.00484 2.93094 R19 2.06047 0.00000 0.00000 -0.00088 -0.00088 2.05959 R20 2.06038 0.00000 0.00000 -0.00117 -0.00117 2.05921 R21 2.95519 0.00000 0.00000 0.00458 0.00458 2.95977 R22 2.88413 0.00000 0.00000 0.00788 0.00788 2.89201 R23 2.90171 0.00000 0.00000 -0.00182 -0.00182 2.89989 R24 2.84685 0.00000 0.00000 0.00371 0.00371 2.85057 R25 2.06376 0.00000 0.00000 -0.00152 -0.00152 2.06224 R26 2.06366 0.00000 0.00000 0.00202 0.00202 2.06568 R27 2.06422 0.00000 0.00000 -0.00171 -0.00171 2.06251 R28 2.06410 0.00000 0.00000 0.00044 0.00044 2.06454 R29 2.58136 0.00000 0.00000 -0.00020 -0.00019 2.58117 R30 2.04050 0.00000 0.00000 0.00059 0.00059 2.04109 R31 2.78672 0.00000 0.00000 -0.00269 -0.00269 2.78403 R32 2.71253 0.00000 0.00000 0.00003 0.00003 2.71256 R33 2.64613 0.00000 0.00000 0.00022 0.00022 2.64635 R34 2.64541 0.00000 0.00000 0.00420 0.00420 2.64960 R35 2.61841 0.00000 0.00000 0.00034 0.00034 2.61874 R36 2.04920 0.00000 0.00000 -0.00090 -0.00090 2.04829 R37 2.64507 0.00000 0.00000 0.00287 0.00287 2.64793 R38 2.04820 0.00000 0.00000 0.00037 0.00037 2.04856 R39 2.64404 0.00000 0.00000 0.00407 0.00407 2.64811 R40 2.61938 0.00000 0.00000 -0.00281 -0.00281 2.61657 R41 2.04843 0.00000 0.00000 0.00104 0.00104 2.04947 R42 2.04765 0.00000 0.00000 -0.00047 -0.00047 2.04718 R43 2.63382 0.00000 0.00000 0.00143 0.00144 2.63526 R44 2.63596 0.00000 0.00000 0.00159 0.00159 2.63755 R45 2.61783 0.00000 0.00000 -0.00140 -0.00140 2.61643 R46 2.04399 0.00000 0.00000 -0.00090 -0.00090 2.04309 R47 2.61715 0.00000 0.00000 0.00094 0.00093 2.61808 R48 2.62746 0.00000 0.00000 -0.00149 -0.00149 2.62597 R49 2.04688 0.00000 0.00000 -0.00060 -0.00060 2.04628 R50 2.61599 0.00000 0.00000 0.00102 0.00102 2.61701 R51 2.04730 0.00000 0.00000 0.00027 0.00027 2.04756 A1 1.56336 0.00000 0.00000 -0.00011 -0.00012 1.56325 A2 1.86042 0.00000 0.00000 -0.00305 -0.00305 1.85737 A3 1.91280 0.00000 0.00000 -0.00051 -0.00058 1.91221 A4 2.11321 0.00000 0.00000 -0.00073 -0.00074 2.11248 A5 2.25531 0.00000 0.00000 0.00048 0.00047 2.25579 A6 1.78844 0.00000 0.00000 -0.00042 -0.00045 1.78799 A7 1.78574 0.00000 0.00000 -0.00060 -0.00066 1.78508 A8 1.95761 0.00000 0.00000 0.00078 0.00077 1.95838 A9 2.00886 0.00000 0.00000 0.00123 0.00120 2.01006 A10 2.12279 0.00000 0.00000 -0.00099 -0.00099 2.12180 A11 2.15151 0.00000 0.00000 -0.00019 -0.00019 2.15132 A12 1.92893 0.00000 0.00000 0.00043 0.00035 1.92928 A13 2.14437 0.00000 0.00000 0.00587 0.00586 2.15023 A14 2.20986 0.00000 0.00000 -0.00620 -0.00620 2.20365 A15 1.95449 0.00000 0.00000 -0.00445 -0.00444 1.95004 A16 1.90045 0.00000 0.00000 0.01237 0.01238 1.91282 A17 1.86046 0.00000 0.00000 -0.00163 -0.00162 1.85884 A18 1.93142 0.00000 0.00000 -0.00209 -0.00208 1.92934 A19 1.91788 0.00000 0.00000 0.00429 0.00429 1.92217 A20 1.89703 0.00000 0.00000 -0.00863 -0.00862 1.88840 A21 1.91345 0.00000 0.00000 -0.00355 -0.00355 1.90989 A22 1.92946 0.00000 0.00000 -0.00465 -0.00464 1.92482 A23 1.86972 0.00000 0.00000 0.00507 0.00507 1.87479 A24 1.91494 0.00000 0.00000 0.00458 0.00458 1.91952 A25 1.90813 0.00000 0.00000 0.00177 0.00178 1.90991 A26 1.92757 0.00000 0.00000 -0.00324 -0.00325 1.92432 A27 1.94419 0.00000 0.00000 -0.00564 -0.00564 1.93856 A28 1.92661 0.00000 0.00000 0.00209 0.00208 1.92869 A29 1.88490 0.00000 0.00000 0.00786 0.00786 1.89275 A30 1.91482 0.00000 0.00000 0.00022 0.00022 1.91504 A31 1.90217 0.00000 0.00000 -0.00227 -0.00226 1.89991 A32 1.88997 0.00000 0.00000 -0.00213 -0.00215 1.88782 A33 1.92294 0.00000 0.00000 -0.00273 -0.00273 1.92021 A34 1.92521 0.00000 0.00000 0.00219 0.00219 1.92740 A35 1.92880 0.00000 0.00000 0.00065 0.00065 1.92944 A36 1.89862 0.00000 0.00000 0.00168 0.00168 1.90030 A37 1.89674 0.00000 0.00000 -0.00285 -0.00285 1.89389 A38 1.89079 0.00000 0.00000 0.00107 0.00107 1.89185 A39 1.98480 0.00000 0.00000 -0.00180 -0.00182 1.98298 A40 2.14655 0.00000 0.00000 0.00337 0.00337 2.14992 A41 2.15175 0.00000 0.00000 -0.00162 -0.00162 2.15013 A42 1.92595 0.00000 0.00000 -0.00175 -0.00179 1.92416 A43 2.10966 0.00000 0.00000 0.00629 0.00622 2.11588 A44 2.24736 0.00000 0.00000 -0.00492 -0.00498 2.24238 A45 1.99295 0.00000 0.00000 0.00297 0.00297 1.99592 A46 2.08176 0.00000 0.00000 -0.00301 -0.00303 2.07873 A47 2.20843 0.00000 0.00000 -0.00004 -0.00006 2.20838 A48 2.11334 0.00000 0.00000 0.00087 0.00086 2.11420 A49 2.09043 0.00000 0.00000 -0.00250 -0.00252 2.08791 A50 2.07942 0.00000 0.00000 0.00164 0.00164 2.08106 A51 2.10629 0.00000 0.00000 -0.00022 -0.00022 2.10607 A52 2.10033 0.00000 0.00000 0.00321 0.00321 2.10354 A53 2.07642 0.00000 0.00000 -0.00291 -0.00291 2.07351 A54 2.08790 0.00000 0.00000 -0.00110 -0.00110 2.08680 A55 2.09914 0.00000 0.00000 -0.00076 -0.00076 2.09838 A56 2.09610 0.00000 0.00000 0.00187 0.00187 2.09797 A57 2.09185 0.00000 0.00000 0.00145 0.00145 2.09330 A58 2.09278 0.00000 0.00000 -0.00219 -0.00219 2.09059 A59 2.09856 0.00000 0.00000 0.00074 0.00073 2.09929 A60 2.08781 0.00000 0.00000 -0.00002 -0.00002 2.08779 A61 2.09581 0.00000 0.00000 -0.00031 -0.00031 2.09550 A62 2.09956 0.00000 0.00000 0.00031 0.00031 2.09987 A63 2.10635 0.00000 0.00000 -0.00107 -0.00108 2.10527 A64 2.08530 0.00000 0.00000 0.00056 0.00054 2.08585 A65 2.09151 0.00000 0.00000 0.00047 0.00046 2.09197 A66 2.09929 0.00000 0.00000 0.00633 0.00629 2.10558 A67 2.13974 0.00000 0.00000 -0.00427 -0.00431 2.13543 A68 2.04374 0.00000 0.00000 -0.00167 -0.00169 2.04206 A69 2.09303 0.00000 0.00000 -0.00116 -0.00116 2.09187 A70 2.08889 0.00000 0.00000 -0.00201 -0.00202 2.08687 A71 2.10127 0.00000 0.00000 0.00318 0.00318 2.10444 A72 2.06882 0.00000 0.00000 -0.00099 -0.00099 2.06783 A73 2.07605 0.00000 0.00000 -0.00221 -0.00221 2.07384 A74 2.13831 0.00000 0.00000 0.00320 0.00320 2.14151 A75 2.06195 0.00000 0.00000 -0.00181 -0.00181 2.06014 A76 2.10266 0.00000 0.00000 -0.00081 -0.00081 2.10185 A77 2.11857 0.00000 0.00000 0.00261 0.00262 2.12119 A78 2.08166 0.00000 0.00000 -0.00015 -0.00015 2.08150 A79 2.11823 0.00000 0.00000 0.00493 0.00493 2.12316 A80 2.08330 0.00000 0.00000 -0.00478 -0.00478 2.07852 A81 2.08373 0.00000 0.00000 -0.00149 -0.00151 2.08222 A82 2.05172 0.00000 0.00000 -0.00021 -0.00023 2.05149 A83 2.14768 0.00000 0.00000 0.00159 0.00158 2.14926 A84 3.14157 0.00000 0.00000 0.00526 0.00526 3.14683 A85 3.14182 0.00000 0.00000 0.00059 0.00059 3.14240 D1 0.00028 0.00000 0.00000 0.00932 0.00933 0.00961 D2 3.12757 0.00000 -0.00001 0.00471 0.00471 3.13228 D3 0.00805 0.00000 0.00000 -0.01011 -0.01010 -0.00204 D4 -3.11316 0.00000 0.00000 0.00815 0.00826 -3.10490 D5 1.26609 0.00000 0.00002 0.00336 0.00338 1.26947 D6 -0.84722 0.00000 0.00002 0.00295 0.00296 -0.84426 D7 -2.94835 0.00000 0.00002 0.00645 0.00647 -2.94187 D8 0.00503 0.00000 0.00000 -0.01466 -0.01467 -0.00964 D9 3.08677 0.00000 0.00000 -0.02691 -0.02692 3.05984 D10 -0.00601 0.00000 0.00000 0.02306 0.02306 0.01705 D11 -3.13995 0.00000 0.00000 0.00932 0.00928 -3.13066 D12 -3.08142 0.00000 0.00000 0.03666 0.03668 -3.04474 D13 0.06783 0.00000 0.00001 0.02293 0.02290 0.09073 D14 -1.58158 0.00000 -0.00001 0.01951 0.01950 -1.56209 D15 2.56002 0.00000 -0.00001 0.01646 0.01645 2.57646 D16 0.51639 0.00000 -0.00001 0.02115 0.02114 0.53753 D17 1.48721 0.00000 -0.00002 0.00456 0.00453 1.49173 D18 -0.65438 0.00000 -0.00002 0.00151 0.00148 -0.65290 D19 -2.69801 0.00000 -0.00002 0.00620 0.00618 -2.69183 D20 -0.00261 0.00000 0.00000 0.00204 0.00205 -0.00056 D21 3.13199 0.00000 0.00000 0.01022 0.01021 -3.14099 D22 -0.00082 0.00000 0.00000 0.01117 0.01115 0.01033 D23 -3.13529 0.00000 0.00000 0.00284 0.00284 -3.13245 D24 0.00405 0.00000 0.00000 -0.02006 -0.02005 -0.01600 D25 3.13763 0.00000 0.00000 -0.00561 -0.00569 3.13195 D26 -0.00855 0.00000 0.00000 -0.00580 -0.00581 -0.01436 D27 -3.13580 0.00000 0.00001 -0.00122 -0.00123 -3.13703 D28 0.01517 0.00000 0.00000 -0.00226 -0.00225 0.01292 D29 -3.13626 0.00000 0.00000 -0.01044 -0.01041 3.13651 D30 0.95378 0.00000 0.00000 -0.01923 -0.01924 0.93455 D31 3.07583 0.00000 0.00000 -0.02434 -0.02435 3.05148 D32 -1.09103 0.00000 0.00000 -0.02435 -0.02434 -1.11537 D33 3.07768 0.00000 0.00000 -0.00793 -0.00793 3.06975 D34 -1.08345 0.00000 0.00000 -0.01304 -0.01304 -1.09650 D35 1.03288 0.00000 0.00000 -0.01304 -0.01304 1.01984 D36 -1.11038 0.00000 0.00000 -0.01722 -0.01722 -1.12759 D37 1.01167 0.00000 0.00000 -0.02233 -0.02233 0.98935 D38 3.12800 0.00000 0.00000 -0.02233 -0.02232 3.10568 D39 -1.04274 0.00000 0.00000 -0.00421 -0.00422 -1.04696 D40 1.08906 0.00000 0.00000 -0.00634 -0.00635 1.08271 D41 -3.13098 0.00000 0.00000 -0.00304 -0.00304 -3.13402 D42 3.12802 0.00000 0.00000 0.00023 0.00022 3.12825 D43 -1.02336 0.00000 0.00000 -0.00190 -0.00191 -1.02527 D44 1.03978 0.00000 0.00000 0.00139 0.00140 1.04118 D45 1.02344 0.00000 0.00000 -0.00287 -0.00287 1.02057 D46 -3.12795 0.00000 0.00000 -0.00500 -0.00500 -3.13295 D47 -1.06481 0.00000 0.00000 -0.00171 -0.00169 -1.06650 D48 -0.02861 0.00000 0.00001 0.00044 0.00044 -0.02816 D49 -3.13842 0.00000 0.00000 -0.01448 -0.01449 3.13028 D50 2.04359 0.00000 0.00001 0.00006 0.00008 2.04367 D51 -1.06621 0.00000 0.00000 -0.01486 -0.01486 -1.08107 D52 -2.13093 0.00000 0.00001 0.00483 0.00485 -2.12609 D53 1.04244 0.00000 0.00000 -0.01008 -0.01009 1.03236 D54 1.00723 0.00000 0.00000 -0.01246 -0.01246 0.99478 D55 3.10364 0.00000 0.00000 -0.01072 -0.01072 3.09292 D56 -1.08913 0.00000 0.00000 -0.00757 -0.00757 -1.09670 D57 -1.13136 0.00000 0.00000 -0.01146 -0.01145 -1.14281 D58 0.96505 0.00000 0.00000 -0.00972 -0.00972 0.95533 D59 3.05546 0.00000 0.00000 -0.00656 -0.00656 3.04890 D60 3.08521 0.00000 0.00000 -0.00765 -0.00764 3.07757 D61 -1.10157 0.00000 0.00000 -0.00591 -0.00591 -1.10747 D62 0.98884 0.00000 0.00000 -0.00275 -0.00275 0.98609 D63 2.36968 0.00000 0.00000 -0.00779 -0.00779 2.36189 D64 -0.78757 0.00000 -0.00001 -0.01283 -0.01285 -0.80042 D65 -1.76451 0.00000 -0.00001 -0.01335 -0.01335 -1.77786 D66 1.36143 0.00000 -0.00001 -0.01839 -0.01841 1.34302 D67 0.30965 0.00000 -0.00001 -0.01723 -0.01722 0.29243 D68 -2.84760 0.00000 -0.00001 -0.02227 -0.02228 -2.86988 D69 -0.01466 0.00000 0.00000 0.00920 0.00921 -0.00545 D70 3.13761 0.00000 0.00000 0.01810 0.01810 -3.12747 D71 3.10451 0.00000 0.00000 -0.01073 -0.01068 3.09383 D72 -0.02641 0.00000 0.00000 -0.00183 -0.00178 -0.02819 D73 2.83189 0.00000 0.00001 0.00362 0.00362 2.83551 D74 -0.30746 0.00000 0.00001 -0.00489 -0.00489 -0.31234 D75 -0.32087 0.00000 0.00001 -0.00565 -0.00562 -0.32649 D76 2.82297 0.00000 0.00001 -0.01416 -0.01413 2.80884 D77 3.13268 0.00000 0.00000 -0.01145 -0.01146 3.12122 D78 -0.02738 0.00000 0.00000 -0.00600 -0.00600 -0.03338 D79 -0.01115 0.00000 0.00000 -0.00299 -0.00299 -0.01414 D80 3.11197 0.00000 0.00000 0.00246 0.00247 3.11445 D81 -3.13632 0.00000 0.00000 0.01312 0.01311 -3.12321 D82 -0.00131 0.00000 0.00000 0.00475 0.00475 0.00344 D83 0.00747 0.00000 0.00000 0.00477 0.00477 0.01224 D84 -3.14069 0.00000 0.00000 -0.00360 -0.00360 3.13889 D85 0.00728 0.00000 0.00000 -0.00080 -0.00080 0.00648 D86 3.13923 0.00000 0.00000 0.00088 0.00088 3.14010 D87 -3.11609 0.00000 0.00000 -0.00624 -0.00624 -3.12233 D88 0.01586 0.00000 0.00000 -0.00456 -0.00456 0.01130 D89 3.13789 0.00000 0.00000 0.00219 0.00219 3.14008 D90 0.00034 0.00000 0.00000 0.00287 0.00288 0.00322 D91 0.00593 0.00000 0.00000 0.00053 0.00053 0.00646 D92 -3.13162 0.00000 0.00000 0.00121 0.00121 -3.13041 D93 -3.14151 0.00000 0.00000 -0.00045 -0.00045 3.14123 D94 0.00329 0.00000 0.00000 0.00261 0.00261 0.00591 D95 -0.00395 0.00000 0.00000 -0.00113 -0.00112 -0.00508 D96 3.14085 0.00000 0.00000 0.00194 0.00194 -3.14040 D97 -0.00001 0.00000 0.00000 -0.00272 -0.00272 -0.00273 D98 -3.13501 0.00000 0.00000 0.00567 0.00567 -3.12933 D99 3.13837 0.00000 0.00000 -0.00579 -0.00579 3.13258 D100 0.00337 0.00000 0.00000 0.00260 0.00260 0.00598 D101 -3.10972 0.00000 0.00000 -0.01237 -0.01241 -3.12214 D102 0.02731 0.00000 0.00000 -0.01097 -0.01100 0.01631 D103 0.00179 0.00000 0.00000 0.00169 0.00169 0.00348 D104 3.13883 0.00000 0.00000 0.00309 0.00310 -3.14126 D105 -0.02203 0.00000 0.00000 0.01979 0.01974 -0.00229 D106 3.10882 0.00000 0.00000 0.00791 0.00786 3.11669 D107 -3.13279 0.00000 -0.00001 0.00518 0.00518 -3.12761 D108 -0.00194 0.00000 0.00000 -0.00670 -0.00670 -0.00863 D109 3.13911 0.00000 0.00000 0.00251 0.00252 -3.14155 D110 -0.00048 0.00000 0.00000 0.00287 0.00287 0.00239 D111 0.00211 0.00000 0.00000 0.00112 0.00111 0.00322 D112 -3.13748 0.00000 0.00000 0.00148 0.00146 -3.13602 D113 -3.14039 0.00000 0.00000 -0.00224 -0.00225 3.14054 D114 0.00069 0.00000 0.00000 -0.00367 -0.00367 -0.00298 D115 -0.00081 0.00000 0.00000 -0.00260 -0.00260 -0.00341 D116 3.14027 0.00000 0.00000 -0.00403 -0.00402 3.13626 D117 0.00070 0.00000 0.00000 -0.00224 -0.00224 -0.00154 D118 3.14115 0.00000 0.00000 -0.00128 -0.00128 3.13988 D119 -3.14038 0.00000 0.00000 -0.00080 -0.00080 -3.14118 D120 0.00007 0.00000 0.00000 0.00016 0.00016 0.00023 D121 3.13174 0.00000 0.00000 -0.00462 -0.00463 3.12710 D122 0.00069 0.00000 0.00000 0.00707 0.00706 0.00775 D123 -0.00874 0.00000 0.00000 -0.00557 -0.00558 -0.01432 D124 -3.13978 0.00000 0.00000 0.00611 0.00612 -3.13367 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.120699 0.000006 NO RMS Displacement 0.030542 0.000004 NO Predicted change in Energy=-1.215832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994196 7.929202 6.683168 2 9 0 -2.023298 10.787391 2.817430 3 9 0 2.409647 9.473932 -0.007782 4 8 0 1.082341 8.432748 4.500142 5 7 0 1.103953 11.193171 5.095098 6 7 0 2.129107 10.916794 5.935264 7 7 0 2.721594 12.529966 4.465271 8 7 0 -0.507932 7.374268 6.495617 9 7 0 3.775916 4.217211 11.947768 10 6 0 3.069621 11.741735 5.517106 11 6 0 1.472226 12.161549 4.239166 12 6 0 -0.122515 10.428057 5.138321 13 6 0 -0.063052 9.194392 4.200185 14 6 0 -1.354269 8.325525 4.376106 15 6 0 -1.330155 7.106491 3.444312 16 6 0 -1.493494 7.869666 5.807275 17 6 0 -2.206326 7.255214 8.053115 18 6 0 -0.888434 7.027291 7.775833 19 6 0 2.984255 4.699102 11.250196 20 6 0 0.111220 6.443509 8.687062 21 6 0 -0.102188 6.410511 10.070699 22 6 0 0.833802 5.837437 10.916803 23 6 0 2.008489 5.293009 10.380945 24 6 0 2.238400 5.330547 8.999124 25 6 0 1.294737 5.903846 8.163648 26 6 0 0.066038 9.663886 2.749325 27 6 0 1.196223 9.345274 1.997095 28 6 0 1.306522 9.797999 0.693306 29 6 0 0.331261 10.570985 0.084395 30 6 0 -0.800823 10.894689 0.822369 31 6 0 -0.913744 10.437010 2.124528 32 1 0 4.042490 11.775655 5.987005 33 1 0 0.816474 12.559115 3.477816 34 1 0 0.904633 7.991253 5.350501 35 1 0 -2.220945 8.941046 4.129278 36 1 0 -2.750611 7.033249 8.959260 37 1 0 -0.998022 6.844101 10.500048 38 1 0 0.661952 5.817014 11.986952 39 1 0 3.148308 4.907122 8.588039 40 1 0 1.463269 5.924748 7.093722 41 1 0 1.981008 8.747989 2.440116 42 1 0 0.457814 10.909460 -0.936373 43 1 0 -1.598733 11.497075 0.404644 44 1 0 -0.963022 11.069497 4.873832 45 1 0 -0.251119 10.107471 6.171811 46 1 0 -0.433360 6.510130 3.631412 47 1 0 -2.210156 6.482571 3.610301 48 1 0 -1.324267 7.423107 2.398703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904673 0.000000 3 F 8.738222 5.418302 0.000000 4 O 4.651592 4.245097 4.813230 0.000000 5 N 5.474512 3.890004 5.540758 2.823893 0.000000 6 N 5.977733 5.194238 6.122119 3.053814 1.353958 7 N 7.665269 5.316573 5.426311 4.413112 2.190996 8 N 2.554336 5.241641 7.430683 2.762475 4.375345 9 N 9.345014 12.655481 13.131450 8.971802 10.137183 10 C 7.257064 5.842674 6.008567 3.991603 2.083953 11 C 6.620788 4.016010 5.112593 3.758200 1.343875 12 C 4.108208 3.021362 5.814170 2.416652 1.446200 13 C 4.044442 2.879622 4.888698 1.407835 2.481509 14 C 2.858141 2.989624 5.891041 2.442119 3.844892 15 C 3.733106 3.797690 5.613185 2.948537 5.034971 16 C 1.738632 4.211055 7.184919 2.942886 4.277804 17 C 1.718067 6.318400 9.550287 4.982523 5.934250 18 C 2.538029 6.325506 8.800457 4.073010 5.339522 19 C 8.187378 11.543587 12.242191 7.944849 9.142959 20 C 3.983275 7.607763 9.490339 4.736080 6.037136 21 C 4.705900 8.686636 10.829110 6.043480 7.006084 22 C 6.078874 9.912866 11.621271 6.926107 7.915120 23 C 6.756473 10.180879 11.205655 6.730495 7.973097 24 C 6.284641 9.281840 9.915710 5.585782 7.134336 25 C 4.968785 7.964949 8.986701 4.456651 6.117953 26 C 5.277242 2.373232 3.623564 2.369374 2.986408 27 C 6.443924 3.621873 2.347015 2.666631 3.608443 28 C 7.607038 4.071670 1.346636 4.050453 4.622046 29 C 7.847387 3.613898 2.351959 4.963366 5.107965 30 C 6.924880 2.342269 3.607606 4.809727 4.687588 31 C 5.603444 1.354249 4.064380 3.693909 3.669765 32 H 8.049521 6.914959 6.625826 4.706195 3.125665 33 H 6.799381 3.411660 4.919954 4.259429 2.136364 34 H 4.120767 4.775732 5.759739 0.974478 3.218266 35 H 2.853787 2.273543 6.232304 3.362678 4.130354 36 H 2.458181 7.234959 10.629817 6.044323 6.862533 37 H 4.441928 8.696168 11.355294 6.546035 7.248875 38 H 6.779297 10.770113 12.661008 7.941732 8.751918 39 H 7.105761 9.727435 9.761635 5.780066 7.476258 40 H 4.904629 7.354463 7.995230 3.627924 5.646228 41 H 6.589883 4.509544 2.589001 2.269513 3.714441 42 H 8.880074 4.501317 2.594740 6.006649 6.072613 43 H 7.355059 2.550577 4.508915 5.775063 5.421921 44 H 4.154614 2.330785 6.144174 3.357916 2.082460 45 H 3.539888 3.854190 6.757841 2.716117 2.043105 46 H 4.229050 4.635238 5.487307 2.597788 5.141652 47 H 3.485681 4.381214 6.586452 3.928810 5.947915 48 H 4.626169 3.461558 4.892767 3.350699 5.232608 6 7 8 9 10 6 N 0.000000 7 N 2.261469 0.000000 8 N 4.451681 6.413529 0.000000 9 N 9.151316 11.233933 7.618682 0.000000 10 C 1.319072 1.359701 5.729846 9.923242 0.000000 11 C 2.204009 1.322034 5.650721 11.306725 2.088311 12 C 2.437988 3.599996 3.363989 10.007045 3.472602 13 C 3.283707 4.353226 2.963068 9.976725 4.246984 14 C 4.612977 5.856443 2.472550 10.026321 5.704662 15 C 5.717495 6.846394 3.171469 10.330957 6.718630 16 C 4.735463 6.425444 1.300217 8.877655 5.991588 17 C 6.057099 8.061019 2.307492 7.757899 7.375353 18 C 5.255614 7.366922 1.379901 6.859865 6.556983 19 C 8.224322 10.364682 6.477493 1.159979 9.081536 20 C 5.626237 7.853822 2.460101 5.386892 6.846310 21 C 6.510537 8.765973 3.724872 4.834629 7.695293 22 C 7.231419 9.485566 4.869188 3.513410 8.307608 23 C 7.169769 9.374287 5.075411 2.595394 8.146718 24 C 6.372232 8.521791 4.241071 3.506847 7.342936 25 C 5.549011 7.721358 2.862531 4.829136 6.650966 26 C 3.997029 4.267419 4.427922 11.315512 4.582530 27 C 4.341558 4.308238 5.198626 11.487721 4.652217 28 C 5.422774 4.867627 6.544733 12.802578 5.491418 29 C 6.130620 5.361284 7.212975 13.891569 6.195451 30 C 5.892935 5.324687 6.683180 13.758988 6.143157 31 C 4.900087 4.803668 5.352709 12.536940 5.392503 32 H 2.097940 2.151610 6.351160 9.629737 1.080939 33 H 3.234080 2.146019 6.143599 12.250948 3.146980 34 H 3.224914 4.968389 1.920235 8.124752 4.333710 35 H 5.107653 6.117346 3.314931 10.927293 6.144917 36 H 6.930953 8.964086 3.348946 7.710824 8.239742 37 H 6.870445 9.087526 4.068997 5.637990 8.084692 38 H 8.048803 10.289875 5.826528 3.501096 9.097148 39 H 6.647717 8.676811 4.881919 3.486781 7.493247 40 H 5.167774 7.219490 2.518824 5.641434 6.237261 41 H 4.116031 4.353512 4.952678 10.683871 4.428935 42 H 7.071964 6.076883 8.286417 14.892853 7.011534 43 H 6.694870 6.018371 7.435545 14.667207 6.927529 44 H 3.272800 3.984505 4.061036 10.929407 4.138588 45 H 2.525161 4.197355 2.764272 9.180079 3.758560 46 H 5.593985 6.847443 2.992652 9.598815 6.572398 47 H 6.625481 7.850103 3.466661 10.510864 7.692253 48 H 6.053009 6.835182 4.177738 11.290451 6.905161 11 12 13 14 15 11 C 0.000000 12 C 2.521244 0.000000 13 C 3.341051 1.550988 0.000000 14 C 4.766854 2.553199 1.566243 0.000000 15 C 5.834273 3.919294 2.556604 1.534557 0.000000 16 C 5.447450 2.978665 2.526618 1.508455 2.488516 17 C 7.221501 4.785941 4.816545 3.923260 4.693705 18 C 6.666433 4.371305 4.261788 3.668864 4.354706 19 C 10.350308 8.934650 8.899234 8.900947 9.238046 20 C 7.371031 5.340863 5.265908 4.926864 5.477549 21 C 8.340263 6.361560 6.497265 6.137050 6.775050 22 C 9.219154 7.441720 7.562172 7.332051 7.882344 23 C 9.229619 7.641663 7.596964 7.520798 7.908992 24 C 8.361029 6.816475 6.576913 6.576432 6.836995 25 C 7.388633 5.624028 5.327318 5.217973 5.532499 26 C 3.230373 2.515316 1.530388 2.540649 2.995435 27 C 3.610328 3.574744 2.542075 3.633812 3.672761 28 C 4.264616 4.711399 3.812909 4.776086 4.665224 29 C 4.592800 5.076269 4.357777 5.128536 5.104122 30 C 4.294903 4.393778 3.852916 4.419949 4.637372 31 C 3.624719 3.115938 2.564397 3.118017 3.606603 32 H 3.132109 4.459098 5.168280 6.604801 7.558551 33 H 1.080613 2.860137 3.552006 4.841728 5.860056 34 H 4.352998 2.652935 1.925404 2.482705 3.067677 35 H 4.901349 2.762747 2.173871 1.091291 2.151343 36 H 8.149300 5.747275 5.877270 4.962363 5.695411 37 H 8.577646 6.508407 6.788689 6.310642 7.068421 38 H 10.046783 8.293422 8.518571 8.263338 8.866112 39 H 8.622566 7.285572 6.924361 7.049756 7.166016 40 H 6.859027 5.159273 4.625233 4.592134 4.745306 41 H 3.892021 3.811528 2.734099 3.879511 3.829716 42 H 5.420606 6.121310 5.440311 6.179222 6.070404 43 H 4.957406 5.072446 4.697531 5.088319 5.346863 44 H 2.743321 1.089886 2.186268 2.816059 4.228916 45 H 3.305189 1.089687 2.180916 2.759860 4.196362 46 H 5.994928 4.209222 2.768735 2.167557 1.093113 47 H 6.797514 4.718045 3.508845 2.171516 1.091435 48 H 5.801768 4.240217 2.823731 2.173794 1.092510 16 17 18 19 20 16 C 0.000000 17 C 2.435053 0.000000 18 C 2.225065 1.365897 0.000000 19 C 7.728396 6.610383 5.699946 0.000000 20 C 3.591964 2.536094 1.473244 4.226931 0.000000 21 C 4.716105 3.035056 2.503000 3.721057 1.400387 22 C 5.971059 4.410576 3.774592 2.455892 2.420990 23 C 6.310428 5.199395 4.264564 1.435424 2.791509 24 C 5.528296 4.935064 3.761977 2.454048 2.420942 25 C 4.146224 3.754445 2.485712 3.719229 1.402110 26 C 3.873296 6.252643 5.755731 10.267906 6.754968 27 C 4.891775 7.254039 6.566023 10.507324 7.372458 28 C 6.140947 8.542403 7.915607 11.843203 8.751085 29 C 6.586213 8.996343 8.555912 12.891567 9.544127 30 C 5.871954 8.216137 7.957079 12.706364 9.082853 31 C 4.526587 6.851478 6.600309 11.462801 7.750191 32 H 6.777622 7.984416 7.075371 8.882491 7.153808 33 H 5.723046 7.629027 7.209767 11.264500 8.064383 34 H 2.444266 4.186161 3.166473 7.068910 3.762666 35 H 2.119602 4.270684 4.328441 9.787526 5.696497 36 H 3.494988 1.080098 2.206408 6.601918 2.934614 37 H 4.829016 2.759799 2.732566 4.585006 2.162824 38 H 6.859135 5.076466 4.647794 2.680602 3.403685 39 H 6.168925 5.871267 4.631423 2.675306 3.405024 40 H 3.765647 4.019515 2.685402 4.592590 2.153110 41 H 4.917456 7.160161 6.297966 9.747692 6.916001 42 H 7.650146 10.062905 9.632556 13.909130 10.614864 43 H 6.508271 8.767078 8.649735 13.595669 9.851950 44 H 3.375150 5.118829 4.976606 9.839764 6.090525 45 H 2.585372 3.936687 3.530802 8.093707 4.458968 46 H 2.776077 4.821828 4.201283 8.544343 5.085333 47 H 2.695243 4.509500 4.404013 9.409074 5.582456 48 H 3.441862 5.725260 5.409265 10.214328 6.524086 21 22 23 24 25 21 C 0.000000 22 C 1.385779 0.000000 23 C 2.408323 1.401226 0.000000 24 C 2.791585 2.430499 1.401321 0.000000 25 C 2.417634 2.792264 2.408106 1.384627 0.000000 26 C 8.013443 9.052010 9.006626 7.909296 6.705408 27 C 8.688026 9.591531 9.347170 8.138340 7.062543 28 C 10.069510 10.974033 10.706916 9.476979 8.424403 29 C 10.826989 11.832163 11.691410 10.515310 9.380021 30 C 10.301823 11.408129 11.429674 10.346781 9.121089 31 C 8.944996 10.075421 10.157196 9.125352 7.867524 32 H 7.914523 8.358290 8.091265 7.339415 6.838572 33 H 9.061754 10.025956 10.093086 9.206460 8.153426 34 H 5.078652 5.968891 5.814155 4.708582 3.524663 35 H 6.796560 8.064389 8.383295 7.525746 6.153108 36 H 2.938919 4.255580 5.262951 5.271718 4.274738 37 H 1.083910 2.131347 3.385142 3.875313 3.405817 38 H 2.146666 1.084052 2.160324 3.413057 3.876288 39 H 3.876103 3.412559 2.159307 1.084532 2.146926 40 H 3.398383 3.875539 3.391489 2.141134 1.083319 41 H 8.247988 9.035576 8.659932 7.400388 6.427981 42 H 11.904191 12.898239 12.729132 11.532946 10.419548 43 H 11.024763 12.184179 12.289389 11.252321 9.992923 44 H 7.032398 8.192712 8.516220 7.759039 6.527198 45 H 5.375036 6.474967 6.782454 6.083617 4.901790 46 H 6.448567 7.425305 7.280125 6.110814 4.888258 47 H 6.795989 7.941464 8.065584 7.082105 5.775133 48 H 7.834434 8.929146 8.908467 7.786974 6.511676 26 27 28 29 30 26 C 0.000000 27 C 1.394518 0.000000 28 C 2.404994 1.384554 0.000000 29 C 2.827547 2.430832 1.385429 0.000000 30 C 2.445298 2.787268 2.379136 1.389605 0.000000 31 C 1.395731 2.379094 2.717777 2.393768 1.384860 32 H 5.545657 5.470591 6.278526 7.075680 7.134931 33 H 3.078345 3.558865 3.951886 3.962751 3.526665 34 H 3.204225 3.628186 5.011518 5.891998 5.642916 35 H 2.767139 4.048042 4.998329 5.052873 4.095011 36 H 7.308697 8.330348 9.614060 10.038761 9.215279 37 H 8.316076 9.130761 10.498029 11.141924 10.493027 38 H 10.024335 10.608078 11.992087 12.821094 12.351939 39 H 8.137430 8.182199 9.467823 10.598446 10.571293 40 H 5.899763 6.143853 7.482778 8.485260 8.316027 41 H 2.145131 1.081159 2.146811 3.405055 3.868334 42 H 3.910154 3.405460 2.147441 1.082843 2.162766 43 H 3.410216 3.870133 3.377972 2.164504 1.083524 44 H 2.747406 3.988847 4.923853 4.986219 4.058475 45 H 3.465656 4.483749 5.704037 6.132752 5.434926 46 H 3.312650 3.655759 4.740225 5.445780 5.220164 47 H 4.005385 4.732961 5.645170 5.967072 5.406068 48 H 2.660259 3.195135 3.933134 4.243340 3.848468 31 32 33 34 35 31 C 0.000000 32 H 6.424559 0.000000 33 H 3.054239 4.161372 0.000000 34 H 4.437919 4.957114 4.937619 0.000000 35 H 2.822358 7.121571 4.768725 3.487510 0.000000 36 H 7.853230 8.801757 8.561864 5.225105 5.220053 37 H 9.114024 8.372248 9.233933 5.608377 6.817582 38 H 11.004299 9.106745 10.857495 6.987753 8.933852 39 H 9.426394 7.398762 9.492356 5.002759 8.061139 40 H 7.120646 6.489246 7.583399 2.760677 5.608869 41 H 3.366300 5.098714 4.117966 3.193990 4.532874 42 H 3.387254 7.844320 4.725999 6.945528 6.058978 43 H 2.133295 7.941269 4.050376 6.558897 4.559970 44 H 2.821550 5.176192 2.708215 3.631933 2.582060 45 H 4.114386 4.609997 3.795777 2.547291 3.068013 46 H 4.233421 7.301219 6.178665 2.634240 3.058216 47 H 4.418800 8.530008 6.789877 3.873801 2.512679 48 H 3.054065 7.786056 5.667966 3.742179 2.470437 36 37 38 39 40 36 H 0.000000 37 H 2.341233 0.000000 38 H 4.721412 2.453835 0.000000 39 H 6.281358 4.959810 4.308419 0.000000 40 H 4.739809 4.301885 4.959578 2.471417 0.000000 41 H 8.235762 8.801245 10.073361 7.342466 5.467614 42 H 11.101465 12.224496 13.891976 11.575026 9.504774 43 H 9.717716 11.132304 13.096703 11.529520 9.228784 44 H 6.014773 7.036299 8.990306 8.286931 6.106001 45 H 4.844395 5.471844 7.284063 6.666175 4.613482 46 H 5.833461 6.899895 8.455482 6.321877 3.990923 47 H 5.404322 7.004897 8.880330 7.481514 5.093078 48 H 6.725128 8.128559 9.922657 8.040024 5.662036 41 42 43 44 45 41 H 0.000000 42 H 4.288677 0.000000 43 H 4.951279 2.524481 0.000000 44 H 4.469864 5.983549 4.534378 0.000000 45 H 4.555890 7.188328 6.083361 1.765517 0.000000 46 H 3.500910 6.404135 6.053077 4.755206 4.407687 47 H 4.905844 6.883869 5.982919 4.918511 4.851707 48 H 3.561162 5.143267 4.544097 4.421869 4.753294 46 47 48 46 H 0.000000 47 H 1.777136 0.000000 48 H 1.773926 1.771264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319652 0.0728328 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 3125.4659627584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.4235602643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.031763 0.008224 -0.012678 Rot= 1.000000 -0.000406 -0.000349 0.000645 Ang= -0.10 deg. B after Tr= -0.031803 0.008227 -0.012677 Rot= 1.000000 -0.000406 -0.000350 0.000645 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3578 3429. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2209 1158. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99745145 A.U. after 11 cycles NFock= 11 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 0.001258756 0.001109049 -0.001001240 2 9 -0.000392243 -0.000145475 -0.000229544 3 9 -0.000768892 0.000293324 0.000608938 4 8 -0.001576019 0.001337612 -0.002006881 5 7 -0.000191483 0.002507509 0.001338668 6 7 -0.001012761 -0.001078379 -0.001352694 7 7 -0.001132244 0.001580339 0.001966007 8 7 0.001222551 -0.000204658 0.001691186 9 7 -0.000200047 0.000115521 0.000056566 10 6 0.001000616 -0.000116252 -0.000664333 11 6 0.001839177 -0.001553210 -0.002377499 12 6 -0.001120262 -0.000162068 0.001172026 13 6 0.000873048 -0.001681299 -0.000709838 14 6 -0.000011113 -0.000153954 0.000756933 15 6 0.001263951 -0.000691191 -0.000276844 16 6 -0.002876205 0.000613977 -0.001348470 17 6 0.000583141 -0.001062901 -0.000943537 18 6 0.000433347 0.000073626 0.000101722 19 6 0.000100313 -0.000094161 -0.000156075 20 6 0.001205252 -0.000707183 0.000077981 21 6 0.000593903 -0.000512413 -0.000215861 22 6 0.001382546 -0.000578456 -0.000844023 23 6 -0.000585946 0.000652413 -0.000500288 24 6 0.000507371 -0.000489410 0.001986805 25 6 -0.002027031 0.000482477 0.000640064 26 6 -0.000846715 -0.000734530 0.000783513 27 6 -0.001156066 -0.000028582 0.001553815 28 6 0.001426660 -0.000031198 -0.001378719 29 6 0.000439924 -0.000514599 0.000472454 30 6 -0.000863588 -0.000147104 0.000888560 31 6 0.001385030 0.000842043 0.000867836 32 1 -0.000099300 0.000226441 0.000127109 33 1 -0.000419719 -0.000745068 0.000113413 34 1 0.000348666 -0.000200323 -0.000108343 35 1 0.000100268 0.000912323 -0.000109281 36 1 -0.000246556 0.000432870 -0.000360839 37 1 -0.000349937 0.000391487 -0.000241469 38 1 0.000202777 -0.000128155 -0.000134337 39 1 -0.000247317 0.000213443 0.000241461 40 1 -0.000017639 0.000223337 -0.000118660 41 1 0.000443143 -0.000350030 0.000014325 42 1 -0.000099957 0.000045716 -0.000191420 43 1 0.000293011 -0.000021351 -0.000380576 44 1 0.000613544 0.001149790 -0.000491894 45 1 0.000098079 -0.000877229 0.000457754 46 1 -0.000733336 0.000108015 -0.000070669 47 1 -0.000431417 -0.000315992 0.000091200 48 1 -0.000209279 0.000013859 0.000205001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876205 RMS 0.000879561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003107362 RMS 0.000622282 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 Update second derivatives using D2CorX 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 39 40 38 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 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 -0.99995. Iteration 1 RMS(Cart)= 0.03052825 RMS(Int)= 0.00022070 Iteration 2 RMS(Cart)= 0.00048186 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 3.28554 -0.00227 -0.01030 0.00000 -0.01030 3.27524 R2 3.24668 0.00024 -0.00019 0.00000 -0.00019 3.24649 R3 2.55916 0.00017 0.00056 0.00000 0.00056 2.55972 R4 2.54477 -0.00102 -0.00310 0.00000 -0.00310 2.54167 R5 2.66042 -0.00206 -0.00616 0.00000 -0.00616 2.65427 R6 1.84150 -0.00007 -0.00026 0.00000 -0.00026 1.84124 R7 2.55861 -0.00104 -0.00299 0.00000 -0.00299 2.55562 R8 2.53956 -0.00011 0.00045 0.00000 0.00045 2.54000 R9 2.73292 0.00044 0.00293 0.00000 0.00293 2.73585 R10 2.49268 0.00075 0.00188 0.00000 0.00188 2.49457 R11 2.56946 -0.00011 -0.00050 0.00000 -0.00050 2.56896 R12 2.49828 -0.00021 -0.00082 0.00000 -0.00082 2.49746 R13 2.45705 0.00257 0.00525 0.00000 0.00525 2.46230 R14 2.60764 -0.00016 -0.00047 0.00000 -0.00047 2.60717 R15 2.19204 -0.00015 -0.00019 0.00000 -0.00019 2.19186 R16 2.04268 -0.00003 -0.00017 0.00000 -0.00017 2.04251 R17 2.04206 -0.00010 -0.00026 0.00000 -0.00026 2.04180 R18 2.93094 0.00093 0.00484 0.00000 0.00484 2.93578 R19 2.05959 0.00032 0.00088 0.00000 0.00088 2.06047 R20 2.05921 0.00068 0.00117 0.00000 0.00117 2.06038 R21 2.95977 -0.00105 -0.00458 0.00000 -0.00458 2.95519 R22 2.89201 -0.00311 -0.00788 0.00000 -0.00788 2.88413 R23 2.89989 0.00073 0.00182 0.00000 0.00182 2.90171 R24 2.85057 -0.00126 -0.00371 0.00000 -0.00371 2.84685 R25 2.06224 0.00046 0.00152 0.00000 0.00152 2.06376 R26 2.06568 -0.00067 -0.00202 0.00000 -0.00202 2.06366 R27 2.06251 0.00054 0.00171 0.00000 0.00171 2.06422 R28 2.06454 -0.00019 -0.00044 0.00000 -0.00044 2.06410 R29 2.58117 0.00006 0.00019 0.00000 0.00019 2.58136 R30 2.04109 -0.00027 -0.00059 0.00000 -0.00059 2.04049 R31 2.78403 0.00105 0.00269 0.00000 0.00269 2.78672 R32 2.71256 -0.00014 -0.00003 0.00000 -0.00003 2.71253 R33 2.64635 -0.00053 -0.00022 0.00000 -0.00022 2.64613 R34 2.64960 -0.00160 -0.00420 0.00000 -0.00420 2.64541 R35 2.61874 0.00022 -0.00034 0.00000 -0.00034 2.61841 R36 2.04829 0.00035 0.00090 0.00000 0.00090 2.04920 R37 2.64793 -0.00171 -0.00287 0.00000 -0.00287 2.64507 R38 2.04856 -0.00016 -0.00037 0.00000 -0.00037 2.04820 R39 2.64811 -0.00165 -0.00407 0.00000 -0.00407 2.64404 R40 2.61657 0.00109 0.00281 0.00000 0.00281 2.61938 R41 2.04947 -0.00038 -0.00104 0.00000 -0.00104 2.04843 R42 2.04718 0.00012 0.00047 0.00000 0.00047 2.04765 R43 2.63526 -0.00080 -0.00144 0.00000 -0.00144 2.63382 R44 2.63755 -0.00081 -0.00159 0.00000 -0.00159 2.63596 R45 2.61643 0.00021 0.00140 0.00000 0.00140 2.61783 R46 2.04309 0.00052 0.00090 0.00000 0.00090 2.04399 R47 2.61808 -0.00033 -0.00093 0.00000 -0.00093 2.61715 R48 2.62597 0.00058 0.00149 0.00000 0.00149 2.62746 R49 2.04628 0.00018 0.00060 0.00000 0.00060 2.04688 R50 2.61701 -0.00031 -0.00102 0.00000 -0.00102 2.61599 R51 2.04756 -0.00008 -0.00027 0.00000 -0.00027 2.04730 A1 1.56325 -0.00020 0.00012 0.00000 0.00012 1.56336 A2 1.85737 0.00075 0.00305 0.00000 0.00305 1.86042 A3 1.91221 0.00021 0.00058 0.00000 0.00058 1.91279 A4 2.11248 0.00021 0.00074 0.00000 0.00074 2.11321 A5 2.25579 -0.00043 -0.00047 0.00000 -0.00047 2.25531 A6 1.78799 0.00003 0.00045 0.00000 0.00045 1.78844 A7 1.78508 -0.00006 0.00066 0.00000 0.00066 1.78573 A8 1.95838 -0.00003 -0.00077 0.00000 -0.00077 1.95761 A9 2.01006 -0.00026 -0.00120 0.00000 -0.00120 2.00886 A10 2.12180 0.00019 0.00099 0.00000 0.00099 2.12279 A11 2.15132 0.00008 0.00019 0.00000 0.00019 2.15151 A12 1.92928 0.00011 -0.00035 0.00000 -0.00035 1.92893 A13 2.15023 -0.00087 -0.00586 0.00000 -0.00586 2.14437 A14 2.20365 0.00076 0.00620 0.00000 0.00620 2.20985 A15 1.95004 0.00125 0.00444 0.00000 0.00444 1.95448 A16 1.91282 -0.00155 -0.01238 0.00000 -0.01238 1.90045 A17 1.85884 0.00028 0.00162 0.00000 0.00162 1.86046 A18 1.92934 0.00017 0.00208 0.00000 0.00208 1.93142 A19 1.92217 -0.00072 -0.00429 0.00000 -0.00429 1.91788 A20 1.88840 0.00054 0.00862 0.00000 0.00862 1.89703 A21 1.90989 0.00110 0.00355 0.00000 0.00355 1.91345 A22 1.92482 0.00044 0.00464 0.00000 0.00464 1.92946 A23 1.87479 -0.00146 -0.00507 0.00000 -0.00507 1.86972 A24 1.91952 -0.00114 -0.00458 0.00000 -0.00458 1.91495 A25 1.90991 -0.00002 -0.00178 0.00000 -0.00178 1.90813 A26 1.92432 0.00108 0.00325 0.00000 0.00325 1.92757 A27 1.93856 0.00107 0.00564 0.00000 0.00564 1.94419 A28 1.92869 -0.00073 -0.00208 0.00000 -0.00208 1.92661 A29 1.89275 -0.00051 -0.00786 0.00000 -0.00786 1.88490 A30 1.91504 -0.00015 -0.00022 0.00000 -0.00022 1.91482 A31 1.89991 0.00000 0.00226 0.00000 0.00226 1.90217 A32 1.88782 0.00031 0.00215 0.00000 0.00215 1.88997 A33 1.92021 0.00033 0.00273 0.00000 0.00273 1.92295 A34 1.92740 -0.00009 -0.00219 0.00000 -0.00219 1.92521 A35 1.92944 -0.00012 -0.00065 0.00000 -0.00065 1.92880 A36 1.90030 -0.00018 -0.00168 0.00000 -0.00168 1.89862 A37 1.89389 0.00007 0.00285 0.00000 0.00285 1.89674 A38 1.89185 -0.00001 -0.00107 0.00000 -0.00107 1.89079 A39 1.98298 0.00027 0.00182 0.00000 0.00182 1.98480 A40 2.14992 -0.00096 -0.00337 0.00000 -0.00337 2.14655 A41 2.15013 0.00070 0.00162 0.00000 0.00162 2.15175 A42 1.92416 0.00108 0.00179 0.00000 0.00179 1.92595 A43 2.11588 -0.00105 -0.00622 0.00000 -0.00622 2.10966 A44 2.24238 -0.00001 0.00498 0.00000 0.00498 2.24737 A45 1.99592 -0.00112 -0.00297 0.00000 -0.00297 1.99295 A46 2.07873 0.00098 0.00303 0.00000 0.00303 2.08176 A47 2.20838 0.00015 0.00006 0.00000 0.00006 2.20843 A48 2.11420 0.00001 -0.00086 0.00000 -0.00086 2.11334 A49 2.08791 0.00060 0.00252 0.00000 0.00252 2.09043 A50 2.08106 -0.00061 -0.00164 0.00000 -0.00164 2.07942 A51 2.10607 0.00017 0.00022 0.00000 0.00022 2.10629 A52 2.10354 -0.00052 -0.00321 0.00000 -0.00321 2.10033 A53 2.07351 0.00036 0.00291 0.00000 0.00291 2.07642 A54 2.08680 0.00034 0.00110 0.00000 0.00110 2.08790 A55 2.09838 0.00006 0.00076 0.00000 0.00076 2.09914 A56 2.09797 -0.00039 -0.00187 0.00000 -0.00187 2.09610 A57 2.09330 -0.00006 -0.00145 0.00000 -0.00145 2.09185 A58 2.09059 0.00030 0.00219 0.00000 0.00219 2.09278 A59 2.09929 -0.00024 -0.00073 0.00000 -0.00073 2.09856 A60 2.08779 0.00013 0.00002 0.00000 0.00002 2.08781 A61 2.09550 -0.00016 0.00031 0.00000 0.00031 2.09581 A62 2.09987 0.00003 -0.00031 0.00000 -0.00031 2.09956 A63 2.10527 0.00022 0.00108 0.00000 0.00108 2.10635 A64 2.08585 -0.00024 -0.00054 0.00000 -0.00054 2.08530 A65 2.09197 0.00003 -0.00046 0.00000 -0.00046 2.09151 A66 2.10558 -0.00231 -0.00629 0.00000 -0.00629 2.09929 A67 2.13543 0.00148 0.00431 0.00000 0.00431 2.13974 A68 2.04206 0.00083 0.00169 0.00000 0.00169 2.04374 A69 2.09187 0.00010 0.00116 0.00000 0.00116 2.09302 A70 2.08687 0.00016 0.00202 0.00000 0.00202 2.08889 A71 2.10444 -0.00025 -0.00318 0.00000 -0.00318 2.10127 A72 2.06783 0.00027 0.00099 0.00000 0.00099 2.06882 A73 2.07384 0.00042 0.00221 0.00000 0.00221 2.07605 A74 2.14151 -0.00069 -0.00320 0.00000 -0.00320 2.13831 A75 2.06014 0.00032 0.00181 0.00000 0.00181 2.06195 A76 2.10185 -0.00006 0.00081 0.00000 0.00081 2.10266 A77 2.12119 -0.00026 -0.00262 0.00000 -0.00262 2.11857 A78 2.08150 0.00003 0.00015 0.00000 0.00015 2.08166 A79 2.12316 -0.00050 -0.00493 0.00000 -0.00493 2.11823 A80 2.07852 0.00047 0.00478 0.00000 0.00478 2.08330 A81 2.08222 0.00061 0.00151 0.00000 0.00151 2.08373 A82 2.05149 -0.00002 0.00023 0.00000 0.00023 2.05172 A83 2.14926 -0.00059 -0.00158 0.00000 -0.00158 2.14768 A84 3.14683 -0.00040 -0.00526 0.00000 -0.00526 3.14157 A85 3.14240 -0.00003 -0.00059 0.00000 -0.00059 3.14182 D1 0.00961 -0.00050 -0.00933 0.00000 -0.00933 0.00028 D2 3.13228 -0.00019 -0.00472 0.00000 -0.00472 3.12757 D3 -0.00204 0.00051 0.01010 0.00000 0.01010 0.00806 D4 -3.10490 -0.00011 -0.00826 0.00000 -0.00826 -3.11316 D5 1.26947 -0.00001 -0.00337 0.00000 -0.00337 1.26610 D6 -0.84426 0.00041 -0.00294 0.00000 -0.00294 -0.84720 D7 -2.94187 -0.00027 -0.00645 0.00000 -0.00645 -2.94833 D8 -0.00964 0.00093 0.01467 0.00000 0.01467 0.00503 D9 3.05984 0.00071 0.02692 0.00000 0.02692 3.08676 D10 0.01705 -0.00154 -0.02306 0.00000 -0.02306 -0.00601 D11 -3.13066 -0.00031 -0.00928 0.00000 -0.00928 -3.13995 D12 -3.04474 -0.00133 -0.03667 0.00000 -0.03667 -3.08142 D13 0.09073 -0.00010 -0.02289 0.00000 -0.02289 0.06783 D14 -1.56209 -0.00008 -0.01951 0.00000 -0.01951 -1.58159 D15 2.57646 -0.00006 -0.01646 0.00000 -0.01646 2.56000 D16 0.53753 -0.00005 -0.02116 0.00000 -0.02116 0.51638 D17 1.49173 -0.00031 -0.00455 0.00000 -0.00455 1.48718 D18 -0.65290 -0.00029 -0.00150 0.00000 -0.00150 -0.65441 D19 -2.69183 -0.00029 -0.00620 0.00000 -0.00620 -2.69803 D20 -0.00056 -0.00005 -0.00205 0.00000 -0.00205 -0.00261 D21 -3.14099 -0.00067 -0.01021 0.00000 -0.01021 3.13199 D22 0.01033 -0.00084 -0.01115 0.00000 -0.01115 -0.00082 D23 -3.13245 -0.00020 -0.00284 0.00000 -0.00284 -3.13529 D24 -0.01600 0.00139 0.02005 0.00000 0.02005 0.00405 D25 3.13195 0.00012 0.00569 0.00000 0.00569 3.13763 D26 -0.01436 0.00032 0.00581 0.00000 0.00581 -0.00855 D27 -3.13703 0.00004 0.00124 0.00000 0.00124 -3.13579 D28 0.01292 0.00008 0.00225 0.00000 0.00225 0.01517 D29 3.13651 0.00020 0.01041 0.00000 0.01041 -3.13626 D30 0.93455 0.00011 0.01924 0.00000 0.01924 0.95378 D31 3.05148 0.00064 0.02435 0.00000 0.02435 3.07583 D32 -1.11537 0.00125 0.02434 0.00000 0.02434 -1.09103 D33 3.06975 -0.00088 0.00793 0.00000 0.00793 3.07768 D34 -1.09650 -0.00035 0.01305 0.00000 0.01305 -1.08345 D35 1.01984 0.00026 0.01304 0.00000 0.01304 1.03288 D36 -1.12759 -0.00056 0.01722 0.00000 0.01722 -1.11037 D37 0.98935 -0.00004 0.02233 0.00000 0.02233 1.01168 D38 3.10568 0.00057 0.02232 0.00000 0.02232 3.12800 D39 -1.04696 0.00081 0.00422 0.00000 0.00422 -1.04274 D40 1.08271 0.00085 0.00635 0.00000 0.00635 1.08906 D41 -3.13402 0.00049 0.00304 0.00000 0.00304 -3.13098 D42 3.12825 -0.00010 -0.00022 0.00000 -0.00022 3.12802 D43 -1.02527 -0.00007 0.00191 0.00000 0.00191 -1.02336 D44 1.04118 -0.00042 -0.00140 0.00000 -0.00140 1.03978 D45 1.02057 -0.00004 0.00287 0.00000 0.00287 1.02343 D46 -3.13295 0.00000 0.00500 0.00000 0.00500 -3.12795 D47 -1.06650 -0.00036 0.00169 0.00000 0.00169 -1.06481 D48 -0.02816 -0.00002 -0.00044 0.00000 -0.00044 -0.02860 D49 3.13028 0.00024 0.01449 0.00000 0.01449 -3.13841 D50 2.04367 0.00045 -0.00007 0.00000 -0.00007 2.04360 D51 -1.08107 0.00070 0.01486 0.00000 0.01486 -1.06621 D52 -2.12609 -0.00029 -0.00484 0.00000 -0.00484 -2.13092 D53 1.03236 -0.00003 0.01009 0.00000 0.01009 1.04245 D54 0.99478 -0.00001 0.01246 0.00000 0.01246 1.00724 D55 3.09292 -0.00007 0.01073 0.00000 0.01073 3.10365 D56 -1.09670 -0.00022 0.00757 0.00000 0.00757 -1.08913 D57 -1.14281 0.00031 0.01146 0.00000 0.01146 -1.13136 D58 0.95533 0.00024 0.00972 0.00000 0.00972 0.96505 D59 3.04890 0.00009 0.00656 0.00000 0.00656 3.05546 D60 3.07757 0.00001 0.00764 0.00000 0.00764 3.08521 D61 -1.10747 -0.00006 0.00591 0.00000 0.00591 -1.10157 D62 0.98609 -0.00021 0.00275 0.00000 0.00275 0.98884 D63 2.36189 -0.00063 0.00779 0.00000 0.00779 2.36968 D64 -0.80042 -0.00030 0.01284 0.00000 0.01284 -0.78759 D65 -1.77786 0.00013 0.01334 0.00000 0.01334 -1.76451 D66 1.34302 0.00046 0.01839 0.00000 0.01839 1.36141 D67 0.29243 0.00023 0.01722 0.00000 0.01722 0.30965 D68 -2.86988 0.00056 0.02227 0.00000 0.02227 -2.84762 D69 -0.00545 -0.00045 -0.00921 0.00000 -0.00921 -0.01466 D70 -3.12747 -0.00060 -0.01810 0.00000 -0.01810 3.13761 D71 3.09383 0.00020 0.01067 0.00000 0.01067 3.10451 D72 -0.02819 0.00006 0.00178 0.00000 0.00178 -0.02641 D73 2.83551 -0.00015 -0.00360 0.00000 -0.00360 2.83190 D74 -0.31234 0.00002 0.00490 0.00000 0.00490 -0.30744 D75 -0.32649 -0.00001 0.00564 0.00000 0.00564 -0.32086 D76 2.80884 0.00015 0.01414 0.00000 0.01414 2.82299 D77 3.12122 0.00023 0.01146 0.00000 0.01146 3.13268 D78 -0.03338 0.00008 0.00600 0.00000 0.00600 -0.02738 D79 -0.01414 0.00006 0.00299 0.00000 0.00299 -0.01115 D80 3.11445 -0.00008 -0.00247 0.00000 -0.00247 3.11197 D81 -3.12321 -0.00027 -0.01311 0.00000 -0.01311 -3.13632 D82 0.00344 -0.00004 -0.00475 0.00000 -0.00475 -0.00131 D83 0.01224 -0.00010 -0.00477 0.00000 -0.00477 0.00747 D84 3.13889 0.00012 0.00360 0.00000 0.00360 -3.14070 D85 0.00648 0.00002 0.00080 0.00000 0.00080 0.00728 D86 3.14010 -0.00004 -0.00088 0.00000 -0.00088 3.13922 D87 -3.12233 0.00018 0.00624 0.00000 0.00624 -3.11609 D88 0.01130 0.00011 0.00456 0.00000 0.00456 0.01586 D89 3.14008 -0.00005 -0.00219 0.00000 -0.00219 3.13789 D90 0.00322 -0.00007 -0.00288 0.00000 -0.00288 0.00034 D91 0.00646 0.00002 -0.00053 0.00000 -0.00053 0.00593 D92 -3.13041 0.00000 -0.00121 0.00000 -0.00121 -3.13162 D93 3.14123 0.00001 0.00045 0.00000 0.00045 -3.14150 D94 0.00591 -0.00007 -0.00261 0.00000 -0.00261 0.00330 D95 -0.00508 0.00002 0.00112 0.00000 0.00112 -0.00395 D96 -3.14040 -0.00005 -0.00194 0.00000 -0.00194 3.14085 D97 -0.00273 0.00006 0.00272 0.00000 0.00272 -0.00001 D98 -3.12933 -0.00016 -0.00567 0.00000 -0.00567 -3.13501 D99 3.13258 0.00014 0.00579 0.00000 0.00579 3.13837 D100 0.00598 -0.00008 -0.00260 0.00000 -0.00260 0.00337 D101 -3.12214 0.00015 0.01241 0.00000 0.01241 -3.10973 D102 0.01631 0.00014 0.01100 0.00000 0.01100 0.02731 D103 0.00348 -0.00008 -0.00169 0.00000 -0.00169 0.00179 D104 -3.14126 -0.00010 -0.00309 0.00000 -0.00309 3.13883 D105 -0.00229 -0.00040 -0.01974 0.00000 -0.01974 -0.02203 D106 3.11669 -0.00004 -0.00786 0.00000 -0.00786 3.10883 D107 -3.12761 -0.00012 -0.00519 0.00000 -0.00519 -3.13280 D108 -0.00863 0.00023 0.00669 0.00000 0.00669 -0.00194 D109 -3.14155 -0.00004 -0.00252 0.00000 -0.00252 3.13912 D110 0.00239 -0.00009 -0.00287 0.00000 -0.00287 -0.00048 D111 0.00322 -0.00003 -0.00111 0.00000 -0.00111 0.00211 D112 -3.13602 -0.00008 -0.00146 0.00000 -0.00146 -3.13748 D113 3.14054 0.00007 0.00225 0.00000 0.00225 -3.14039 D114 -0.00298 0.00006 0.00367 0.00000 0.00367 0.00069 D115 -0.00341 0.00012 0.00260 0.00000 0.00260 -0.00081 D116 3.13626 0.00011 0.00402 0.00000 0.00402 3.14028 D117 -0.00154 0.00002 0.00224 0.00000 0.00224 0.00070 D118 3.13988 0.00000 0.00128 0.00000 0.00128 3.14116 D119 -3.14118 0.00004 0.00080 0.00000 0.00080 -3.14038 D120 0.00023 0.00001 -0.00016 0.00000 -0.00016 0.00007 D121 3.12710 0.00015 0.00464 0.00000 0.00464 3.13174 D122 0.00775 -0.00021 -0.00706 0.00000 -0.00706 0.00069 D123 -0.01432 0.00017 0.00558 0.00000 0.00558 -0.00874 D124 -3.13367 -0.00019 -0.00612 0.00000 -0.00612 -3.13979 Item Value Threshold Converged? Maximum Force 0.003107 0.000002 NO RMS Force 0.000622 0.000001 NO Maximum Displacement 0.120621 0.000006 NO RMS Displacement 0.030533 0.000004 NO Predicted change in Energy=-7.376684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.928110 6.677761 2 9 0 -2.006112 10.812594 2.835524 3 9 0 2.413131 9.468111 0.000802 4 8 0 1.073018 8.393365 4.472327 5 7 0 1.116972 11.170566 5.083934 6 7 0 2.152747 10.907517 5.912726 7 7 0 2.697705 12.553211 4.460893 8 7 0 -0.511525 7.358156 6.486415 9 7 0 3.789894 4.281041 11.977978 10 6 0 3.071449 11.761188 5.500645 11 6 0 1.461989 12.147027 4.227122 12 6 0 -0.104817 10.396354 5.145663 13 6 0 -0.064341 9.169101 4.193967 14 6 0 -1.365229 8.319791 4.372565 15 6 0 -1.374098 7.104633 3.433882 16 6 0 -1.499558 7.859593 5.800741 17 6 0 -2.209299 7.235767 8.040865 18 6 0 -0.891048 7.006981 7.765510 19 6 0 2.997785 4.743433 11.267994 20 6 0 0.109543 6.428569 8.681423 21 6 0 -0.108429 6.398006 10.064286 22 6 0 0.832805 5.842994 10.916302 23 6 0 2.017376 5.315441 10.389360 24 6 0 2.251042 5.348146 9.010231 25 6 0 1.300329 5.901991 8.167194 26 6 0 0.063044 9.652189 2.751840 27 6 0 1.188609 9.324840 1.997845 28 6 0 1.314176 9.798774 0.702211 29 6 0 0.354160 10.599424 0.106073 30 6 0 -0.774422 10.932127 0.846889 31 6 0 -0.898402 10.457627 2.141424 32 1 0 4.043091 11.818807 5.970568 33 1 0 0.791223 12.526661 3.469905 34 1 0 0.903479 7.945431 5.320826 35 1 0 -2.219668 8.957563 4.136234 36 1 0 -2.757840 7.022219 8.946090 37 1 0 -1.011520 6.825153 10.486033 38 1 0 0.658245 5.824819 11.985857 39 1 0 3.169610 4.939486 8.604958 40 1 0 1.475026 5.923575 7.098018 41 1 0 1.961653 8.704579 2.430989 42 1 0 0.486815 10.952712 -0.909224 43 1 0 -1.557527 11.555474 0.432281 44 1 0 -0.946465 11.045063 4.901378 45 1 0 -0.209672 10.061783 6.178056 46 1 0 -0.495210 6.482306 3.615049 47 1 0 -2.270953 6.503649 3.600232 48 1 0 -1.365249 7.427062 2.390316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648876 4.244153 4.790149 0.000000 5 N 5.472186 3.864861 5.515126 2.844090 0.000000 6 N 5.994979 5.174388 6.090200 3.092172 1.352375 7 N 7.660874 5.272331 5.430584 4.465877 2.190571 8 N 2.553166 5.243657 7.420829 2.763871 4.376463 9 N 9.348777 12.642759 13.124554 8.979277 10.106330 10 C 7.270100 5.812429 5.994987 4.048876 2.083857 11 C 6.606881 3.967995 5.093431 3.781720 1.344112 12 C 4.096407 3.020749 5.802697 2.419223 1.447752 13 C 4.035557 2.883906 4.879540 1.404577 2.488656 14 C 2.848972 2.997882 5.891261 2.441395 3.846334 15 C 3.717711 3.808734 5.631622 2.954247 5.045782 16 C 1.733180 4.215368 7.178841 2.944103 4.280489 17 C 1.717968 6.319063 9.539016 4.984787 5.940553 18 C 2.539573 6.326991 8.790077 4.077335 5.344009 19 C 8.191499 11.531706 12.231681 7.950334 9.115267 20 C 3.986026 7.607247 9.481483 4.743964 6.036835 21 C 4.704244 8.680138 10.819312 6.053699 7.005915 22 C 6.078562 9.902290 11.609783 6.934472 7.904448 23 C 6.760534 10.171902 11.194795 6.736223 7.952406 24 C 6.292496 9.279577 9.908087 5.590498 7.113543 25 C 4.975474 7.967012 8.980284 4.462135 6.107208 26 C 5.265365 2.373805 3.622845 2.358975 2.975719 27 C 6.429421 3.622342 2.346947 2.646521 3.596635 28 C 7.599832 4.074698 1.344996 4.030770 4.595672 29 C 7.843837 3.614723 2.351662 4.944454 5.068253 30 C 6.924219 2.342225 3.608282 4.796055 4.646157 31 C 5.600331 1.354547 4.065421 3.685211 3.637084 32 H 8.071105 6.887222 6.619717 4.774905 3.125461 33 H 6.764359 3.341489 4.901019 4.262440 2.133118 34 H 4.125931 4.781535 5.735875 0.974340 3.240863 35 H 2.849037 2.275652 6.230994 3.357537 4.114449 36 H 2.453814 7.229873 10.617886 6.047319 6.865800 37 H 4.432301 8.684422 11.342554 6.555093 7.252294 38 H 6.777207 10.756640 12.648903 7.951264 8.742081 39 H 7.114944 9.724601 9.752549 5.779586 7.445623 40 H 4.914987 7.361365 7.988383 3.627082 5.631665 41 H 6.571569 4.511157 2.587011 2.248019 3.719233 42 H 8.878003 4.500828 2.596705 5.987903 6.030133 43 H 7.363700 2.555127 4.506593 5.765473 5.379496 44 H 4.130231 2.333377 6.147301 3.360639 2.075295 45 H 3.542400 3.868260 6.737211 2.708953 2.046091 46 H 4.208204 4.652083 5.516907 2.616565 5.170739 47 H 3.467200 4.384282 6.609431 3.938745 5.954790 48 H 4.613292 3.474297 4.914449 3.348679 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474978 6.433544 0.000000 9 N 9.131140 11.230683 7.624179 0.000000 10 C 1.320067 1.359437 5.761609 9.920918 0.000000 11 C 2.203359 1.321601 5.650880 11.285772 2.088323 12 C 2.438497 3.602092 3.345695 9.962247 3.475262 13 C 3.300257 4.376339 2.955472 9.966899 4.273114 14 C 4.630828 5.868311 2.474250 10.036389 5.727118 15 C 5.748498 6.879050 3.182179 10.375021 6.761501 16 C 4.758331 6.437566 1.302996 8.884965 6.017192 17 C 6.085899 8.072800 2.305153 7.760256 7.403948 18 C 5.283150 7.386494 1.379654 6.861987 6.590408 19 C 8.209076 10.364328 6.481939 1.159880 9.083866 20 C 5.648127 7.875449 2.463314 5.387406 6.879467 21 C 6.533304 8.784017 3.726330 4.831220 7.726717 22 C 7.240678 9.496166 4.871021 3.508736 8.328619 23 C 7.164488 9.380558 5.079469 2.595287 8.158324 24 C 6.364810 8.532815 4.247536 3.509174 7.356450 25 C 5.555585 7.741320 2.868492 4.831924 6.676641 26 C 3.991730 4.275305 4.420381 11.307532 4.588498 27 C 4.331365 4.332015 5.187057 11.480839 4.663742 28 C 5.392771 4.860943 6.538105 12.795213 5.473943 29 C 6.086628 5.317325 7.208605 13.880503 6.150997 30 C 5.850779 5.267315 6.681813 13.746675 6.093891 31 C 4.871820 4.764808 5.351200 12.525499 5.361283 32 H 2.099333 2.151402 6.395939 9.642147 1.080850 33 H 3.231523 2.148822 6.124535 12.221685 3.147901 34 H 3.268786 5.019000 1.925026 8.128765 4.392314 35 H 5.106491 6.100380 3.316505 10.930583 6.141486 36 H 6.957780 8.970609 3.347953 7.718758 8.264958 37 H 6.898798 9.103367 4.065837 5.634890 8.117214 38 H 8.059174 10.298336 5.827808 3.491496 9.117127 39 H 6.625672 8.681289 4.887632 3.492215 7.495467 40 H 5.167582 7.238884 2.525563 5.645400 6.259224 41 H 4.124553 4.412963 4.937200 10.679661 4.471833 42 H 7.022561 6.023935 8.283296 14.882926 6.958476 43 H 6.649906 5.944089 7.440708 14.656583 6.867172 44 H 3.262952 3.968440 4.036681 10.874895 4.124995 45 H 2.523230 4.196272 2.737846 9.113320 3.756676 46 H 5.645661 6.911298 3.002019 9.651231 6.644029 47 H 6.656636 7.875627 3.486519 10.576412 7.732693 48 H 6.074309 6.860924 4.184688 11.331205 6.938521 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346464 1.553548 0.000000 14 C 4.760467 2.549202 1.563820 0.000000 15 C 5.839380 3.921313 2.560317 1.535518 0.000000 16 C 5.443264 2.968095 2.521186 1.506490 2.487514 17 C 7.221043 4.774971 4.810119 3.917140 4.683914 18 C 6.669111 4.355411 4.256069 3.668840 4.359573 19 C 10.331783 8.891827 8.888476 8.909161 9.276957 20 C 7.373647 5.318916 5.260990 4.931321 5.494992 21 C 8.342058 6.338742 6.491653 6.137466 6.787009 22 C 9.213134 7.410297 7.553651 7.333919 7.902453 23 C 9.216951 7.603666 7.587301 7.527944 7.942416 24 C 8.350180 6.780070 6.569406 6.589084 6.879139 25 C 7.385849 5.594942 5.321922 5.229738 5.568047 26 C 3.218341 2.512439 1.526215 2.538109 3.003431 27 C 3.606820 3.567892 2.533198 3.629257 3.682253 28 C 4.238058 4.702649 3.806463 4.778923 4.684788 29 C 4.539317 5.064519 4.351074 5.133807 5.125890 30 C 4.231251 4.383478 3.849079 4.427611 4.658525 31 C 3.574305 3.107890 2.562985 3.125102 3.624817 32 H 3.132000 4.461948 5.200793 6.636765 7.616046 33 H 1.080475 2.854691 3.539698 4.812778 5.838519 34 H 4.377388 2.656005 1.924540 2.487243 3.074876 35 H 4.871913 2.749847 2.166452 1.092095 2.154446 36 H 8.144892 5.732937 5.869132 4.953805 5.683834 37 H 8.579892 6.488077 6.780953 6.303454 7.066994 38 H 10.040631 8.262533 8.509988 8.263264 8.882827 39 H 8.604073 7.243342 6.914111 7.064303 7.216174 40 H 6.853726 5.129654 4.619156 4.608361 4.789395 41 H 3.914869 3.808129 2.725532 3.871165 3.833126 42 H 5.362779 6.109109 5.433930 6.185437 6.093708 43 H 4.885512 5.066547 4.698368 5.102202 5.371522 44 H 2.733056 1.090353 2.190389 2.807510 4.226512 45 H 3.308902 1.090307 2.180507 2.762181 4.198943 46 H 6.024477 4.220777 2.782025 2.169588 1.092042 47 H 6.795260 4.715257 3.510882 2.171453 1.092338 48 H 5.800447 4.242324 2.824928 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538519 4.939374 3.764810 2.453731 2.421042 25 C 4.155920 3.756648 2.486863 3.720023 1.399888 26 C 3.866642 6.243110 5.748417 10.258337 6.749359 27 C 4.882132 7.240725 6.554647 10.497527 7.363626 28 C 6.137795 8.534619 7.908686 11.833291 8.745127 29 C 6.585756 8.991464 8.551208 12.879047 9.538999 30 C 5.874260 8.214331 7.955355 12.693656 9.079832 31 C 4.527888 6.848521 6.598284 11.451051 7.747312 32 H 6.813602 8.023887 7.121883 8.900354 7.202514 33 H 5.697543 7.608572 7.193686 11.236447 8.050548 34 H 2.451994 4.194237 3.174507 7.071613 3.771580 35 H 2.120066 4.267415 4.329162 9.789929 5.699103 36 H 3.489655 1.079783 2.208826 6.611454 2.940128 37 H 4.822884 2.753565 2.729253 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675476 3.403656 39 H 6.179951 5.875692 4.633374 2.675765 3.404001 40 H 3.778789 4.023066 2.686564 4.593498 2.150984 41 H 4.903999 7.143176 6.283061 9.739451 6.904959 42 H 7.650927 10.059264 9.629034 13.897653 10.610877 43 H 6.517918 8.773553 8.655011 13.585560 9.854574 44 H 3.355888 5.095278 4.951002 9.787821 6.059365 45 H 2.579887 3.931276 3.509430 8.029950 4.423685 46 H 2.771801 4.805585 4.202177 8.590242 5.102622 47 H 2.697382 4.501002 4.416675 9.468502 5.611675 48 H 3.440366 5.716443 5.412397 10.249443 6.538350 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005684 9.042176 8.997695 7.904403 6.702307 27 C 8.678487 9.580644 9.337005 8.131200 7.056149 28 C 10.061684 10.963922 10.697459 9.471484 8.420871 29 C 10.818128 11.820058 11.680443 10.509905 9.377781 30 C 10.293794 11.396295 11.419284 10.342844 9.121059 31 C 8.937355 10.064313 10.147526 9.121748 7.867537 32 H 7.961076 8.395032 8.119298 7.370240 6.881614 33 H 9.047411 10.006096 10.068962 9.184626 8.136950 34 H 5.091060 5.977841 5.817873 4.708877 3.526322 35 H 6.793413 8.061480 8.385653 7.534652 6.162429 36 H 2.942683 4.262046 5.272457 5.281622 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147618 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238491 9.025714 8.650146 7.391604 6.418403 42 H 11.896116 12.886892 12.719255 11.529061 10.418874 43 H 11.021564 12.176240 12.282563 11.252437 9.997904 44 H 6.996646 8.149026 8.469407 7.717614 6.493444 45 H 5.341938 6.429301 6.724774 6.024508 4.851870 46 H 6.461374 7.448532 7.318876 6.159237 4.927753 47 H 6.817013 7.974626 8.117503 7.145048 5.828652 48 H 7.844002 8.946125 8.937885 7.824495 6.542435 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558347 5.490944 6.267623 7.034729 7.088492 33 H 3.050975 3.546341 3.921093 3.901362 3.445866 34 H 3.196724 3.609193 4.993512 5.876996 5.634875 35 H 2.758591 4.040291 4.998820 5.055936 4.099686 36 H 7.296771 8.315927 9.604796 10.031293 9.209689 37 H 8.304491 9.118023 10.486871 11.128961 10.480293 38 H 10.013496 10.596784 11.980953 12.806974 12.337493 39 H 8.131379 8.173717 9.460906 10.592106 10.566682 40 H 5.897926 6.136971 7.479933 8.485706 8.319989 41 H 2.146072 1.081635 2.145964 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753129 3.993522 4.929172 4.988504 4.059709 45 H 3.461373 4.469054 5.690006 6.121759 5.431186 46 H 3.332407 3.678396 4.770479 5.475857 5.248007 47 H 4.010064 4.742925 5.666527 5.989636 5.425119 48 H 2.668690 3.205898 3.956518 4.270599 3.875141 31 32 33 34 35 31 C 0.000000 32 H 6.397930 0.000000 33 H 2.983387 4.162814 0.000000 34 H 4.434693 5.028157 4.942284 0.000000 35 H 2.824040 7.125563 4.716770 3.490232 0.000000 36 H 7.846210 8.838193 8.537173 5.234512 5.212475 37 H 9.101657 8.418734 9.218629 5.621530 6.806375 38 H 10.990856 9.141596 10.837610 6.998555 8.928216 39 H 9.422095 7.418089 9.465237 4.995656 8.072097 40 H 7.124508 6.528389 7.565152 2.751905 5.623879 41 H 3.367037 5.153583 4.130080 3.169731 4.522754 42 H 3.386796 7.792866 4.663341 6.930431 6.063193 43 H 2.135623 7.880920 3.960681 6.556435 4.572400 44 H 2.822187 5.161154 2.695145 3.633998 2.562059 45 H 4.114054 4.606102 3.796247 2.540255 3.070574 46 H 4.258792 7.390730 6.181440 2.647026 3.061419 47 H 4.432376 8.586999 6.758001 3.887956 2.512294 48 H 3.076396 7.832992 5.641080 3.742155 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726900 2.457286 0.000000 39 H 6.291964 4.957422 4.303632 0.000000 40 H 4.747583 4.298185 4.956597 2.472026 0.000000 41 H 8.218911 8.789524 10.064164 7.331643 5.454535 42 H 11.095214 12.212028 13.878321 11.570477 9.507087 43 H 9.719882 11.124387 13.085686 11.528651 9.238329 44 H 5.985319 7.000017 8.945159 8.242369 6.076058 45 H 4.836747 5.447696 7.241249 6.599040 4.561722 46 H 5.816441 6.898879 8.475445 6.380469 4.040431 47 H 5.392974 7.007410 8.908407 7.556032 5.157844 48 H 6.714267 8.125764 9.936605 8.085466 5.700009 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476364 5.985475 4.539466 0.000000 45 H 4.538410 7.176934 6.087837 1.771894 0.000000 46 H 3.518050 6.435678 6.082398 4.762040 4.411711 47 H 4.911840 6.909026 6.005483 4.906291 4.853285 48 H 3.563984 5.171780 4.573255 4.423883 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651273082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226705853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-3695.chk" B after Tr= -0.000002 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.031763 -0.008172 0.012706 Rot= 1.000000 0.000406 0.000349 -0.000645 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3668 3469. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3668 3469. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 1 cycles NFock= 1 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 0.000000628 0.000001846 0.000001200 2 9 0.000000400 0.000002049 0.000001427 3 9 -0.000001776 -0.000000480 -0.000000598 4 8 -0.000000728 -0.000000387 -0.000000190 5 7 0.000002213 -0.000000630 -0.000000296 6 7 0.000001669 -0.000001545 -0.000000252 7 7 0.000001676 -0.000001737 -0.000000994 8 7 -0.000000166 0.000000691 -0.000000122 9 7 -0.000000017 -0.000003076 -0.000001950 10 6 0.000001919 -0.000001716 -0.000000193 11 6 0.000001463 0.000000214 0.000000081 12 6 0.000001146 0.000000401 0.000000370 13 6 0.000000182 0.000000086 0.000000383 14 6 -0.000000504 0.000001657 0.000000772 15 6 -0.000002030 0.000001132 0.000000478 16 6 -0.000000698 0.000000851 0.000000010 17 6 -0.000000049 0.000001279 0.000001091 18 6 -0.000000348 0.000000327 0.000000785 19 6 -0.000000211 -0.000002518 -0.000001607 20 6 0.000000047 -0.000000348 -0.000000077 21 6 0.000000494 -0.000000275 -0.000000046 22 6 0.000000534 -0.000001101 -0.000000531 23 6 -0.000000034 -0.000001678 -0.000001084 24 6 -0.000000626 -0.000001660 -0.000001193 25 6 -0.000000576 -0.000001055 -0.000000772 26 6 -0.000000344 0.000000646 -0.000000037 27 6 -0.000001126 0.000000071 -0.000000088 28 6 -0.000000814 -0.000000169 -0.000000474 29 6 -0.000000878 0.000000760 0.000000281 30 6 -0.000000380 0.000001325 0.000000812 31 6 0.000000101 0.000000919 0.000000638 32 1 0.000002392 -0.000002524 -0.000001033 33 1 0.000001977 -0.000000093 0.000000518 34 1 -0.000000444 0.000000014 -0.000000388 35 1 -0.000000077 0.000001827 0.000001178 36 1 0.000000597 0.000001559 0.000001139 37 1 0.000000941 0.000000226 0.000000223 38 1 0.000000989 -0.000001102 -0.000000543 39 1 -0.000001024 -0.000002231 -0.000001575 40 1 -0.000001032 -0.000000944 -0.000000878 41 1 -0.000001119 -0.000000570 -0.000000617 42 1 -0.000000963 0.000000785 0.000000261 43 1 -0.000000114 0.000001924 0.000001196 44 1 0.000001412 0.000000828 0.000000813 45 1 0.000001207 0.000000229 0.000000390 46 1 -0.000001968 0.000000782 0.000000064 47 1 -0.000001995 0.000001926 0.000000757 48 1 -0.000001950 0.000001485 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 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 0.000000674 RMS 0.000000135 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 39 38 40 41 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00000 0.00280 0.00405 0.00485 Eigenvalues --- 0.00662 0.01097 0.01172 0.01526 0.01693 Eigenvalues --- 0.01792 0.01818 0.02001 0.02029 0.02058 Eigenvalues --- 0.02142 0.02163 0.02179 0.02191 0.02206 Eigenvalues --- 0.02208 0.02232 0.02239 0.02252 0.02263 Eigenvalues --- 0.02268 0.02277 0.02335 0.02465 0.02495 Eigenvalues --- 0.02854 0.03012 0.03094 0.04051 0.04584 Eigenvalues --- 0.04958 0.05204 0.05408 0.05581 0.05606 Eigenvalues --- 0.05887 0.06032 0.06524 0.06623 0.06969 Eigenvalues --- 0.08236 0.08457 0.09022 0.09555 0.12410 Eigenvalues --- 0.13895 0.14465 0.14870 0.15635 0.15882 Eigenvalues --- 0.15963 0.15988 0.15999 0.16001 0.16007 Eigenvalues --- 0.16019 0.16062 0.16147 0.16431 0.17346 Eigenvalues --- 0.18741 0.19481 0.20596 0.21807 0.22023 Eigenvalues --- 0.22397 0.22651 0.22893 0.23471 0.23524 Eigenvalues --- 0.24217 0.24320 0.24602 0.24754 0.24997 Eigenvalues --- 0.25264 0.25285 0.25333 0.26061 0.27667 Eigenvalues --- 0.28047 0.29286 0.29585 0.30328 0.30862 Eigenvalues --- 0.32693 0.33068 0.33947 0.34298 0.34372 Eigenvalues --- 0.34620 0.34772 0.34881 0.34902 0.34946 Eigenvalues --- 0.35337 0.35495 0.35546 0.35570 0.35601 Eigenvalues --- 0.35616 0.35954 0.36084 0.36173 0.36542 Eigenvalues --- 0.37666 0.39497 0.41418 0.42380 0.42670 Eigenvalues --- 0.43138 0.43340 0.44892 0.45921 0.46004 Eigenvalues --- 0.46334 0.47053 0.47526 0.47736 0.47998 Eigenvalues --- 0.48413 0.49056 0.50722 0.51033 0.52675 Eigenvalues --- 0.53275 0.54427 0.54548 0.56135 0.59962 Eigenvalues --- 0.65115 0.67976 1.27026 Eigenvalue 1 is 1.06D-07 Eigenvector: D50 D52 D48 D51 D38 1 -0.42430 -0.28110 -0.27276 -0.26606 0.24317 D19 D18 D35 A15 D16 1 -0.20054 -0.16593 0.15435 -0.15079 -0.14714 Eigenvalue 2 is 1.92D-07 Eigenvector: D16 D15 D14 D66 D64 1 0.32156 0.31238 0.29303 -0.25494 -0.25199 D68 D2 D13 D9 D27 1 -0.21426 -0.18858 0.16569 -0.15867 0.15714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-1.12404503D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99997 0.00003 Iteration 1 RMS(Cart)= 0.00052299 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00011 -0.00011 3.27513 R2 3.24649 0.00000 0.00000 0.00006 0.00006 3.24655 R3 2.55972 0.00000 0.00000 0.00002 0.00002 2.55974 R4 2.54167 0.00000 0.00000 -0.00010 -0.00010 2.54158 R5 2.65427 0.00000 0.00000 -0.00006 -0.00006 2.65420 R6 1.84124 0.00000 0.00000 -0.00005 -0.00005 1.84118 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00011 0.00011 2.54011 R9 2.73585 0.00000 0.00000 0.00013 0.00013 2.73598 R10 2.49457 0.00000 0.00000 0.00003 0.00003 2.49459 R11 2.56896 0.00000 0.00000 -0.00003 -0.00003 2.56893 R12 2.49746 0.00000 0.00000 -0.00008 -0.00008 2.49738 R13 2.46230 0.00000 0.00000 0.00005 0.00005 2.46235 R14 2.60717 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19186 0.00000 0.00000 0.00001 0.00001 2.19186 R16 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 -0.00002 -0.00002 2.04178 R18 2.93578 0.00000 0.00000 0.00012 0.00012 2.93590 R19 2.06047 0.00000 0.00000 -0.00005 -0.00005 2.06042 R20 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R21 2.95519 0.00000 0.00000 0.00005 0.00005 2.95524 R22 2.88413 0.00000 0.00000 0.00008 0.00008 2.88421 R23 2.90171 0.00000 0.00000 0.00010 0.00010 2.90181 R24 2.84685 0.00000 0.00000 0.00005 0.00005 2.84691 R25 2.06376 0.00000 0.00000 -0.00002 -0.00002 2.06374 R26 2.06366 0.00000 0.00000 0.00005 0.00005 2.06371 R27 2.06422 0.00000 0.00000 -0.00003 -0.00003 2.06420 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78672 0.00000 0.00000 0.00008 0.00008 2.78680 R32 2.71253 0.00000 0.00000 -0.00004 -0.00004 2.71248 R33 2.64613 0.00000 0.00000 0.00010 0.00010 2.64623 R34 2.64541 0.00000 0.00000 0.00009 0.00009 2.64549 R35 2.61841 0.00000 0.00000 -0.00006 -0.00006 2.61835 R36 2.04920 0.00000 0.00000 -0.00002 -0.00002 2.04918 R37 2.64507 0.00000 0.00000 0.00008 0.00008 2.64514 R38 2.04820 0.00000 0.00000 0.00002 0.00002 2.04821 R39 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R40 2.61938 0.00000 0.00000 -0.00003 -0.00003 2.61935 R41 2.04843 0.00000 0.00000 0.00003 0.00003 2.04846 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00005 0.00005 2.61788 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00003 0.00003 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61599 0.00000 0.00000 -0.00003 -0.00003 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00006 0.00006 1.56342 A2 1.86042 0.00000 0.00000 -0.00007 -0.00007 1.86035 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00003 0.00003 2.11324 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78573 0.00000 0.00000 0.00008 0.00008 1.78582 A8 1.95761 0.00000 0.00000 0.00004 0.00004 1.95765 A9 2.00886 0.00000 0.00000 -0.00002 -0.00002 2.00884 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00003 0.00003 2.15153 A12 1.92893 0.00000 0.00000 -0.00005 -0.00005 1.92888 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00007 0.00007 2.20992 A15 1.95448 0.00000 0.00000 0.00015 0.00015 1.95463 A16 1.90045 0.00000 0.00000 0.00008 0.00008 1.90053 A17 1.86046 0.00000 0.00000 -0.00002 -0.00002 1.86044 A18 1.93142 0.00000 0.00000 -0.00008 -0.00008 1.93134 A19 1.91788 0.00000 0.00000 -0.00013 -0.00013 1.91774 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00007 0.00007 1.91352 A22 1.92946 0.00000 0.00000 0.00014 0.00014 1.92960 A23 1.86972 0.00000 0.00000 0.00004 0.00004 1.86976 A24 1.91495 0.00000 0.00000 -0.00016 -0.00016 1.91479 A25 1.90813 0.00000 0.00000 -0.00004 -0.00004 1.90809 A26 1.92757 0.00000 0.00000 -0.00005 -0.00005 1.92752 A27 1.94419 0.00000 0.00000 -0.00004 -0.00004 1.94415 A28 1.92661 0.00000 0.00000 0.00009 0.00009 1.92669 A29 1.88490 0.00000 0.00000 0.00008 0.00008 1.88498 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90217 0.00000 0.00000 -0.00007 -0.00007 1.90210 A32 1.88997 0.00000 0.00000 -0.00007 -0.00007 1.88990 A33 1.92295 0.00000 0.00000 -0.00007 -0.00007 1.92287 A34 1.92521 0.00000 0.00000 0.00004 0.00004 1.92526 A35 1.92880 0.00000 0.00000 0.00011 0.00011 1.92890 A36 1.89862 0.00000 0.00000 -0.00002 -0.00002 1.89860 A37 1.89674 0.00000 0.00000 -0.00002 -0.00002 1.89672 A38 1.89079 0.00000 0.00000 -0.00004 -0.00004 1.89074 A39 1.98480 0.00000 0.00000 -0.00005 -0.00005 1.98475 A40 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0.00069 0.00000 0.00000 0.00005 0.00005 0.00075 D123 -0.00874 0.00000 0.00000 -0.00021 -0.00021 -0.00895 D124 -3.13979 0.00000 0.00000 0.00010 0.00010 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003780 0.000006 NO RMS Displacement 0.000523 0.000004 NO Predicted change in Energy=-8.454392D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992818 7.928001 6.677789 2 9 0 -2.006023 10.812375 2.835652 3 9 0 2.413045 9.468365 0.000472 4 8 0 1.073029 8.392949 4.472027 5 7 0 1.117167 11.170295 5.083984 6 7 0 2.152410 10.907848 5.913643 7 7 0 2.697936 12.553147 4.461604 8 7 0 -0.511495 7.358184 6.486338 9 7 0 3.789442 4.280281 11.978046 10 6 0 3.071156 11.761674 5.501939 11 6 0 1.462507 12.146655 4.227101 12 6 0 -0.104714 10.396079 5.145422 13 6 0 -0.064269 9.168738 4.193735 14 6 0 -1.365349 8.319694 4.372438 15 6 0 -1.374624 7.104670 3.433500 16 6 0 -1.499672 7.859275 5.800572 17 6 0 -2.209062 7.236046 8.041038 18 6 0 -0.890845 7.007219 7.765529 19 6 0 2.997659 4.743165 11.268013 20 6 0 0.109852 6.428950 8.681485 21 6 0 -0.108183 6.398348 10.064392 22 6 0 0.832962 5.843223 10.916379 23 6 0 2.017513 5.315572 10.389384 24 6 0 2.251290 5.348354 9.010269 25 6 0 1.300669 5.902337 8.167241 26 6 0 0.063007 9.651841 2.751560 27 6 0 1.188532 9.324605 1.997461 28 6 0 1.314075 9.798764 0.701882 29 6 0 0.354003 10.599517 0.105940 30 6 0 -0.774562 10.932069 0.846852 31 6 0 -0.898490 10.457330 2.141288 32 1 0 4.042424 11.819768 5.972569 33 1 0 0.792152 12.525867 3.469326 34 1 0 0.903422 7.945013 5.320478 35 1 0 -2.219724 8.957620 4.136332 36 1 0 -2.757481 7.022878 8.946422 37 1 0 -1.011219 6.825578 10.486144 38 1 0 0.658348 5.824953 11.985932 39 1 0 3.169833 4.939623 8.604972 40 1 0 1.475430 5.923903 7.098085 41 1 0 1.961646 8.704386 2.430541 42 1 0 0.486593 10.953016 -0.909287 43 1 0 -1.557655 11.555521 0.432378 44 1 0 -0.946333 11.044747 4.901037 45 1 0 -0.209746 10.061425 6.177757 46 1 0 -0.495896 6.482058 3.614608 47 1 0 -2.271627 6.503901 3.599741 48 1 0 -1.365678 7.427179 2.389952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904630 0.000000 3 F 8.728267 5.419666 0.000000 4 O 4.648943 4.244044 4.790299 0.000000 5 N 5.472172 3.864897 5.515248 2.844308 0.000000 6 N 5.994730 5.174526 6.091439 3.093224 1.352383 7 N 7.660819 5.272689 5.431275 4.466282 2.190541 8 N 2.553098 5.243335 7.421069 2.763857 4.376223 9 N 9.348671 12.642747 13.125280 8.979603 10.106504 10 C 7.269901 5.812746 5.996542 4.049881 2.083864 11 C 6.607030 3.968266 5.093246 3.781797 1.344168 12 C 4.096426 3.020483 5.802609 2.419311 1.447819 13 C 4.035636 2.883807 4.879581 1.404543 2.488888 14 C 2.848986 2.997604 5.891502 2.441510 3.846441 15 C 3.717773 3.808302 5.631978 2.954523 5.046031 16 C 1.733124 4.215204 7.179115 2.944254 4.280677 17 C 1.718000 6.318813 9.539278 4.984816 5.940226 18 C 2.539549 6.326652 8.790281 4.077279 5.343594 19 C 8.191408 11.531560 12.232202 7.950507 9.115178 20 C 3.986040 7.606912 9.481705 4.743895 6.036311 21 C 4.704257 8.679868 10.819615 6.053779 7.005528 22 C 6.078531 9.902043 11.610139 6.934580 7.904131 23 C 6.760484 10.171654 11.195160 6.736276 7.952086 24 C 6.292513 9.279340 9.908436 5.590483 7.113153 25 C 4.975522 7.966714 8.980537 4.462014 6.106678 26 C 5.265451 2.373773 3.622820 2.359017 2.976098 27 C 6.429593 3.622321 2.346927 2.646659 3.596983 28 C 7.600036 4.074731 1.344944 4.030932 4.595943 29 C 7.843941 3.614742 2.351655 4.944558 5.068445 30 C 6.924226 2.342253 3.608272 4.796104 4.646362 31 C 5.600318 1.354558 4.065392 3.685228 3.637397 32 H 8.070800 6.887583 6.621926 4.776192 3.125464 33 H 6.764659 3.341764 4.899853 4.262078 2.133151 34 H 4.125927 4.781318 5.736029 0.974311 3.240996 35 H 2.848998 2.275424 6.231272 3.357643 4.114465 36 H 2.453839 7.229557 10.618134 6.047323 6.865304 37 H 4.432340 8.684136 11.342805 6.555177 7.251891 38 H 6.777183 10.756434 12.649295 7.951436 8.741858 39 H 7.114963 9.724389 9.752930 5.779557 7.445271 40 H 4.915109 7.361115 7.988645 3.626886 5.631126 41 H 6.571804 4.511112 2.587017 2.248177 3.719491 42 H 8.878104 4.500832 2.596741 5.988020 6.030268 43 H 7.363678 2.555196 4.506576 5.765512 5.379639 44 H 4.130262 2.332972 6.147027 3.360640 2.075395 45 H 3.542178 3.867842 6.737180 2.709029 2.046125 46 H 4.208140 4.651763 5.517423 2.616907 5.171132 47 H 3.467355 4.383757 6.609761 3.939049 5.955009 48 H 4.613453 3.473937 4.914754 3.348887 5.237676 6 7 8 9 10 6 N 0.000000 7 N 2.261199 0.000000 8 N 4.474873 6.433323 0.000000 9 N 9.131348 11.230699 7.624329 0.000000 10 C 1.320081 1.359418 5.761524 9.921046 0.000000 11 C 2.203414 1.321557 5.650690 11.285904 2.088343 12 C 2.438582 3.602138 3.345495 9.962540 3.475358 13 C 3.300948 4.376729 2.955359 9.967126 4.273828 14 C 4.631251 5.868591 2.474297 10.036634 5.727616 15 C 5.749369 6.879582 3.182623 10.375646 6.762477 16 C 4.758602 6.437794 1.303021 8.885106 6.017506 17 C 6.085260 8.072332 2.305156 7.760067 7.403313 18 C 5.282594 7.385973 1.379642 6.861966 6.589852 19 C 8.208962 10.364018 6.482044 1.159883 9.083639 20 C 5.647436 7.874730 2.463375 5.387344 6.878720 21 C 6.532579 8.783341 3.726447 4.831124 7.725894 22 C 7.240079 9.495542 4.871132 3.508660 8.327889 23 C 7.164078 9.379981 5.079558 2.595266 8.157789 24 C 6.364500 8.532227 4.247661 3.509187 7.356035 25 C 5.555116 7.740631 2.868599 4.831904 6.676098 26 C 3.992734 4.276059 4.420349 11.307875 4.589656 27 C 4.332690 4.332872 5.187189 11.481377 4.665292 28 C 5.394009 4.861811 6.538278 12.795819 5.475482 29 C 6.087590 5.318130 7.208662 13.880990 6.152263 30 C 5.851506 5.268071 6.681741 13.746996 6.094886 31 C 4.872538 4.765564 5.351069 12.525752 5.362218 32 H 2.099338 2.151396 6.395926 9.642283 1.080846 33 H 3.231559 2.148807 6.124281 12.221774 3.147915 34 H 3.269589 5.019247 1.924990 8.129120 4.393052 35 H 5.106642 6.100574 3.316440 10.930693 6.141744 36 H 6.956852 8.969897 3.347969 7.718471 8.263999 37 H 6.897916 9.102635 4.065936 5.634772 8.116227 38 H 8.058582 10.297768 5.827937 3.491393 9.116385 39 H 6.625565 8.680779 4.887762 3.492317 7.495260 40 H 5.167293 7.238261 2.525721 5.645366 6.258882 41 H 4.125971 4.413650 4.937426 10.680281 4.473423 42 H 7.023486 6.024693 8.283373 14.883466 6.959720 43 H 6.650438 5.944744 7.440600 14.656842 6.867957 44 H 3.262870 3.968510 4.036461 10.875184 4.124959 45 H 2.523087 4.196245 2.737479 9.113643 3.756580 46 H 5.646832 6.912025 3.002445 9.651893 6.645317 47 H 6.657402 7.876087 3.487163 10.577195 7.733555 48 H 6.075229 6.861505 4.185066 11.331805 6.939583 11 12 13 14 15 11 C 0.000000 12 C 2.522700 0.000000 13 C 3.346662 1.553611 0.000000 14 C 4.760622 2.549133 1.563848 0.000000 15 C 5.839583 3.921316 2.560345 1.535570 0.000000 16 C 5.443523 2.968249 2.521310 1.506518 2.487589 17 C 7.220846 4.774796 4.810112 3.917240 4.684331 18 C 6.668774 4.355151 4.255950 3.668898 4.360048 19 C 10.331641 8.891922 8.888561 8.909342 9.277563 20 C 7.373152 5.318637 5.260862 4.931432 5.495600 21 C 8.341707 6.338622 6.491656 6.137620 6.787599 22 C 9.212819 7.410242 7.553676 7.334074 7.903048 23 C 9.216586 7.603587 7.587277 7.528091 7.943034 24 C 8.349718 6.779921 6.569334 6.589266 6.879844 25 C 7.385283 5.594659 5.321765 5.229895 5.568761 26 C 3.218682 2.512488 1.526256 2.538122 3.003316 27 C 3.606982 3.567940 2.533263 3.629417 3.682403 28 C 4.238136 4.702637 3.806548 4.779115 4.684974 29 C 4.539425 5.064404 4.351108 5.133884 5.125891 30 C 4.231522 4.383342 3.849088 4.427560 4.658305 31 C 3.574737 3.107837 2.562993 3.124976 3.624479 32 H 3.132010 4.462042 5.201647 6.637390 7.617311 33 H 1.080463 2.854762 3.539568 4.812724 5.838286 34 H 4.377425 2.656070 1.924443 2.487266 3.075119 35 H 4.872065 2.749672 2.166530 1.092086 2.154435 36 H 8.144531 5.732649 5.869084 4.953897 5.684303 37 H 8.579557 6.487954 6.780968 6.303586 7.067514 38 H 10.040421 8.262568 8.510077 8.263436 8.883397 39 H 8.603605 7.243207 6.914032 7.064496 7.216900 40 H 6.853128 5.129338 4.618970 4.608579 4.790220 41 H 3.914842 3.808182 2.725584 3.871414 3.833499 42 H 5.362803 6.108954 5.433960 6.185522 6.093742 43 H 4.885769 5.066372 4.698376 5.102120 5.371249 44 H 2.733295 1.090329 2.190371 2.807295 4.226264 45 H 3.309029 1.090294 2.180458 2.761924 4.198844 46 H 6.024795 4.220897 2.782075 2.169600 1.092066 47 H 6.795440 4.715261 3.510928 2.171521 1.092325 48 H 5.800621 4.242288 2.824947 2.174128 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431324 0.000000 18 C 2.226595 1.366003 0.000000 19 C 7.734924 6.613454 5.702087 0.000000 20 C 3.596673 2.537507 1.474709 4.227461 0.000000 21 C 4.717066 3.034698 2.503608 3.719488 1.400323 22 C 5.973033 4.411514 3.775480 2.453505 2.420891 23 C 6.316503 5.202585 4.266712 1.435383 2.792078 24 C 5.538646 4.939386 3.764867 2.453717 2.421062 25 C 4.156036 3.756717 2.486940 3.719979 1.399934 26 C 3.866748 6.243152 5.748369 10.258521 6.749314 27 C 4.882345 7.240894 6.554746 10.497889 7.363732 28 C 6.138032 8.534825 7.908825 11.833709 8.745278 29 C 6.585884 8.991552 8.551231 12.879350 9.539037 30 C 5.874282 8.214298 7.955254 12.693809 9.079744 31 C 4.527878 6.848454 6.598138 11.451148 7.747180 32 H 6.813950 8.023101 7.121269 8.900089 7.201685 33 H 5.697741 7.608551 7.193422 11.236291 8.050127 34 H 2.452081 4.194239 3.174449 7.071834 3.771548 35 H 2.120031 4.267394 4.329094 9.789974 5.699080 36 H 3.489701 1.079780 2.208865 6.611242 2.940160 37 H 4.823038 2.753517 2.729328 4.584634 2.161228 38 H 6.859606 5.076949 4.648608 2.675453 3.403678 39 H 6.180073 5.875720 4.633435 2.675823 3.404031 40 H 3.778947 4.023228 2.686692 4.593432 2.151054 41 H 4.904289 7.143424 6.283246 9.739893 6.905147 42 H 7.651058 10.059361 9.629075 13.897998 10.610939 43 H 6.517907 8.773477 8.654871 13.585657 9.854445 44 H 3.355977 5.095125 4.950761 9.787921 6.059118 45 H 2.579854 3.930885 3.509002 8.030072 4.423311 46 H 2.771774 4.805904 4.202609 8.590884 5.103234 47 H 2.697519 4.501674 4.417429 9.469317 5.612592 48 H 3.440493 5.716870 5.412824 10.250006 6.538887 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.407615 1.399750 0.000000 24 C 2.789404 2.426891 1.399172 0.000000 25 C 2.414555 2.789266 2.407504 1.386100 0.000000 26 C 8.005750 9.042271 8.997759 7.904431 6.702252 27 C 8.678699 9.580895 9.337233 8.131391 7.056251 28 C 10.061921 10.964202 10.697735 9.471739 8.421040 29 C 10.818234 11.820208 11.680606 10.510066 9.377859 30 C 10.293771 11.396309 11.419310 10.342874 9.121013 31 C 8.937310 10.064300 10.147504 9.121714 7.867425 32 H 7.960047 8.394105 8.118687 7.369870 6.881118 33 H 9.047209 10.005898 10.068618 9.184108 8.136347 34 H 5.091192 5.978009 5.817986 4.708922 3.526243 35 H 6.793406 8.061476 8.385663 7.534722 6.162479 36 H 2.942563 4.261878 5.272343 5.281657 4.281509 37 H 1.084377 2.133338 3.385661 3.873547 3.402134 38 H 2.146781 1.083867 2.157722 3.408692 3.873108 39 H 3.873393 3.408820 2.157151 1.083996 2.147603 40 H 3.395866 3.872807 3.390658 2.142350 1.083559 41 H 8.238791 9.026053 8.650454 7.391865 6.418574 42 H 11.896234 12.887060 12.719451 11.529266 10.418994 43 H 11.021483 12.176193 12.282539 11.252431 9.997830 44 H 6.996553 8.148993 8.469344 7.717479 6.493188 45 H 5.341758 6.429231 6.724701 6.024356 4.851537 46 H 6.461969 7.449149 7.319528 6.159990 4.928508 47 H 6.817869 7.975472 8.118380 7.146040 5.829686 48 H 7.844541 8.946669 8.938444 7.825125 6.543059 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405813 1.385321 0.000000 29 C 2.825256 2.428928 1.384951 0.000000 30 C 2.443034 2.785961 2.380714 1.390395 0.000000 31 C 1.394892 2.378952 2.720486 2.394075 1.384304 32 H 5.559726 5.492906 6.269648 7.036391 7.089734 33 H 3.050716 3.545642 3.920235 3.900662 3.445600 34 H 3.196702 3.609294 4.993642 5.877045 5.634844 35 H 2.758696 4.040503 4.999071 5.056081 4.099710 36 H 7.296775 8.316071 9.604976 10.031341 9.209603 37 H 8.304548 9.118212 10.487069 11.129020 10.480230 38 H 10.013647 10.597085 11.981275 12.807158 12.337543 39 H 8.131408 8.173911 9.461180 10.592301 10.566744 40 H 5.897859 6.137056 7.480108 8.485815 8.319983 41 H 2.146055 1.081635 2.145990 3.402911 3.867489 42 H 3.908232 3.404941 2.147763 1.083156 2.162169 43 H 3.410154 3.868852 3.377227 2.162161 1.083382 44 H 2.753036 3.993406 4.928978 4.988192 4.059387 45 H 3.461355 4.469111 5.690011 6.121627 5.430984 46 H 3.332380 3.678660 4.770798 5.475998 5.247926 47 H 4.009920 4.743034 5.666654 5.989545 5.424783 48 H 2.668525 3.205973 3.956649 4.270566 3.874897 31 32 33 34 35 31 C 0.000000 32 H 6.399030 0.000000 33 H 2.983421 4.162820 0.000000 34 H 4.434623 5.029143 4.942001 0.000000 35 H 2.824004 7.125879 4.716852 3.490217 0.000000 36 H 7.846093 8.837006 8.537059 5.234502 5.212425 37 H 9.101591 8.417458 9.218524 5.621662 6.806335 38 H 10.990891 9.140586 10.837561 6.998785 8.928220 39 H 9.422078 7.418042 9.464635 4.995687 8.072197 40 H 7.124416 6.528205 7.564436 2.751721 5.624019 41 H 3.367025 5.155696 4.129226 3.169893 4.523020 42 H 3.386763 7.794557 4.662561 6.930498 6.063335 43 H 2.135625 7.881904 3.960583 6.556386 4.572385 44 H 2.821979 5.161059 2.695523 3.633989 2.561719 45 H 4.113902 4.605954 3.796429 2.540329 3.070149 46 H 4.258585 7.392393 6.181247 2.647324 3.061403 47 H 4.431952 8.588131 6.757798 3.888274 2.512242 48 H 3.076022 7.834382 5.640736 3.742319 2.474164 36 37 38 39 40 36 H 0.000000 37 H 2.336472 0.000000 38 H 4.726683 2.457248 0.000000 39 H 6.292026 4.957502 4.303749 0.000000 40 H 4.747803 4.298300 4.956658 2.471945 0.000000 41 H 8.219145 8.789800 10.064553 7.331900 5.454674 42 H 11.095269 12.212085 13.878516 11.570730 9.507249 43 H 9.719742 11.124260 13.085667 11.528683 9.238311 44 H 5.985051 6.999930 8.945222 8.242238 6.075772 45 H 4.836242 5.447501 7.241283 6.598923 4.561350 46 H 5.816828 6.899389 8.476032 6.381254 4.041321 47 H 5.393736 7.008185 8.909204 7.557036 5.158997 48 H 6.714751 8.126247 9.937135 8.086116 5.700725 41 42 43 44 45 41 H 0.000000 42 H 4.287956 0.000000 43 H 4.950465 2.518338 0.000000 44 H 4.476269 5.985111 4.539110 0.000000 45 H 4.538516 7.176769 6.087574 1.771862 0.000000 46 H 3.518561 6.435867 6.082266 4.761925 4.411744 47 H 4.912206 6.908961 6.005066 4.906023 4.853195 48 H 3.564266 5.171790 4.572981 4.423596 4.756353 46 47 48 46 H 0.000000 47 H 1.775927 0.000000 48 H 1.774700 1.771095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318754 0.0729671 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4202703891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3778154594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000136 -0.000006 -0.000071 Rot= 1.000000 -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2737 2721. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775712 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 -0.000027998 -0.000004323 0.000018738 2 9 -0.000006621 -0.000001306 -0.000018412 3 9 0.000023629 -0.000012570 -0.000022791 4 8 -0.000002754 0.000008491 -0.000018330 5 7 -0.000036439 0.000009802 -0.000017037 6 7 -0.000006412 0.000004422 -0.000017684 7 7 0.000036610 0.000045798 0.000000302 8 7 -0.000001360 -0.000023300 -0.000026158 9 7 0.000000346 0.000004634 -0.000006156 10 6 -0.000006302 -0.000029642 -0.000001157 11 6 -0.000026875 -0.000072747 0.000032856 12 6 0.000043330 -0.000024779 -0.000009010 13 6 -0.000026888 0.000057925 -0.000009134 14 6 -0.000002284 -0.000055914 -0.000019950 15 6 0.000023684 0.000000164 0.000016824 16 6 0.000056712 0.000039041 0.000022409 17 6 0.000001065 0.000014665 -0.000030060 18 6 0.000013425 0.000003347 0.000027336 19 6 0.000012935 -0.000016636 0.000012938 20 6 0.000003409 -0.000010810 -0.000001353 21 6 0.000007840 0.000012894 -0.000059143 22 6 0.000035654 -0.000018875 -0.000006982 23 6 -0.000018585 0.000002241 0.000007285 24 6 0.000001564 -0.000000533 0.000014520 25 6 -0.000046036 0.000016010 0.000015508 26 6 0.000000511 -0.000001427 0.000012307 27 6 0.000002848 0.000005451 -0.000002412 28 6 -0.000039846 0.000016032 0.000035151 29 6 0.000006157 -0.000011819 0.000001206 30 6 -0.000003506 0.000001165 -0.000007435 31 6 0.000008083 0.000016327 0.000029279 32 1 0.000006043 -0.000003596 -0.000002982 33 1 -0.000000884 0.000002380 -0.000007796 34 1 0.000000899 -0.000015504 0.000029487 35 1 0.000004858 0.000011357 -0.000002664 36 1 -0.000001651 -0.000007199 -0.000000870 37 1 -0.000008213 -0.000000087 -0.000001073 38 1 0.000006953 -0.000001970 -0.000006650 39 1 -0.000008313 -0.000000005 0.000008575 40 1 -0.000007721 0.000004285 -0.000008640 41 1 -0.000000533 -0.000004593 -0.000002803 42 1 0.000002273 0.000001815 -0.000002870 43 1 -0.000001034 0.000001545 0.000002607 44 1 -0.000001094 0.000016763 -0.000001160 45 1 0.000006086 0.000006672 0.000011441 46 1 -0.000013131 0.000006074 -0.000006166 47 1 -0.000009772 -0.000000679 0.000007890 48 1 -0.000000663 0.000009013 0.000010219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072747 RMS 0.000019288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059054 RMS 0.000012477 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 39 38 40 41 42 DE= 1.10D-07 DEPred=-8.45D-10 R=-1.30D+02 Trust test=-1.30D+02 RLast= 2.88D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00000 0.00302 0.00369 0.00590 Eigenvalues --- 0.00877 0.00940 0.01267 0.01548 0.01651 Eigenvalues --- 0.01801 0.01906 0.01943 0.02030 0.02084 Eigenvalues --- 0.02139 0.02162 0.02168 0.02196 0.02207 Eigenvalues --- 0.02216 0.02222 0.02240 0.02244 0.02258 Eigenvalues --- 0.02275 0.02291 0.02359 0.02409 0.02547 Eigenvalues --- 0.02820 0.02910 0.03415 0.04227 0.04432 Eigenvalues --- 0.04830 0.05067 0.05296 0.05395 0.05495 Eigenvalues --- 0.05649 0.05745 0.06179 0.06378 0.07110 Eigenvalues --- 0.07575 0.08343 0.08454 0.09488 0.12128 Eigenvalues --- 0.13963 0.14642 0.15211 0.15773 0.15933 Eigenvalues --- 0.15979 0.15992 0.16001 0.16002 0.16006 Eigenvalues --- 0.16040 0.16051 0.16141 0.16653 0.17589 Eigenvalues --- 0.19043 0.19729 0.20956 0.21399 0.21978 Eigenvalues --- 0.22389 0.22849 0.23141 0.23496 0.24046 Eigenvalues --- 0.24223 0.24275 0.24575 0.24805 0.24880 Eigenvalues --- 0.25095 0.25341 0.25464 0.26114 0.27556 Eigenvalues --- 0.28196 0.29239 0.29798 0.30172 0.31078 Eigenvalues --- 0.32983 0.33261 0.34015 0.34206 0.34416 Eigenvalues --- 0.34554 0.34799 0.34866 0.34968 0.35250 Eigenvalues --- 0.35419 0.35493 0.35520 0.35570 0.35610 Eigenvalues --- 0.35724 0.35971 0.36108 0.36165 0.36594 Eigenvalues --- 0.38400 0.39283 0.41130 0.41898 0.42653 Eigenvalues --- 0.43263 0.43453 0.45377 0.45889 0.46229 Eigenvalues --- 0.46533 0.47087 0.47528 0.47631 0.48035 Eigenvalues --- 0.48236 0.49002 0.50826 0.51148 0.52680 Eigenvalues --- 0.53227 0.54001 0.55066 0.56820 0.59957 Eigenvalues --- 0.65085 0.66877 1.27273 Eigenvalue 1 is 3.21D-08 Eigenvector: D63 D65 D67 D64 D66 1 -0.33851 -0.33526 -0.33505 -0.25344 -0.25019 D68 D75 D76 D73 D74 1 -0.24998 0.22355 0.21350 0.21061 0.20056 Eigenvalue 2 is 1.56D-07 Eigenvector: D50 D16 D52 D15 D48 1 -0.34907 -0.29102 -0.27210 -0.25444 -0.23558 D19 D14 D51 D18 D17 1 -0.23374 -0.21536 -0.19827 -0.19716 -0.15808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-7.26004693D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00282 0.99715 0.00002 Iteration 1 RMS(Cart)= 0.00071479 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27513 0.00002 0.00011 -0.00005 0.00006 3.27519 R2 3.24655 -0.00002 -0.00006 0.00001 -0.00005 3.24650 R3 2.55974 -0.00001 -0.00002 0.00000 -0.00002 2.55972 R4 2.54158 0.00004 0.00010 0.00000 0.00009 2.54167 R5 2.65420 0.00001 0.00006 -0.00002 0.00005 2.65425 R6 1.84118 0.00003 0.00005 0.00000 0.00005 1.84123 R7 2.55563 -0.00002 -0.00001 0.00002 0.00001 2.55564 R8 2.54011 -0.00004 -0.00011 -0.00002 -0.00012 2.53999 R9 2.73598 -0.00006 -0.00013 0.00003 -0.00010 2.73588 R10 2.49459 -0.00001 -0.00003 0.00001 -0.00002 2.49457 R11 2.56893 0.00001 0.00003 0.00001 0.00005 2.56897 R12 2.49738 0.00004 0.00008 -0.00003 0.00005 2.49743 R13 2.46235 -0.00002 -0.00005 0.00000 -0.00005 2.46230 R14 2.60715 0.00000 0.00002 0.00000 0.00002 2.60716 R15 2.19186 -0.00001 -0.00001 0.00000 0.00000 2.19186 R16 2.04250 0.00000 0.00001 0.00000 0.00001 2.04251 R17 2.04178 0.00001 0.00002 -0.00004 -0.00002 2.04176 R18 2.93590 -0.00004 -0.00012 -0.00006 -0.00018 2.93572 R19 2.06042 0.00001 0.00005 -0.00001 0.00004 2.06046 R20 2.06036 0.00001 0.00002 -0.00001 0.00001 2.06037 R21 2.95524 -0.00002 -0.00005 0.00003 -0.00003 2.95522 R22 2.88421 -0.00002 -0.00008 0.00004 -0.00003 2.88417 R23 2.90181 -0.00002 -0.00010 0.00005 -0.00005 2.90176 R24 2.84691 -0.00002 -0.00005 -0.00001 -0.00006 2.84684 R25 2.06374 0.00000 0.00002 -0.00003 -0.00001 2.06374 R26 2.06371 -0.00001 -0.00005 0.00001 -0.00004 2.06367 R27 2.06420 0.00001 0.00003 0.00000 0.00002 2.06422 R28 2.06412 -0.00001 -0.00001 0.00000 -0.00001 2.06411 R29 2.58137 0.00000 -0.00001 0.00003 0.00001 2.58139 R30 2.04049 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78680 -0.00003 -0.00008 0.00003 -0.00005 2.78675 R32 2.71248 0.00002 0.00004 -0.00005 -0.00001 2.71247 R33 2.64623 -0.00005 -0.00010 0.00001 -0.00009 2.64614 R34 2.64549 -0.00005 -0.00009 0.00003 -0.00006 2.64544 R35 2.61835 0.00003 0.00006 -0.00002 0.00004 2.61839 R36 2.04918 0.00001 0.00002 0.00000 0.00002 2.04920 R37 2.64514 -0.00003 -0.00008 -0.00001 -0.00009 2.64506 R38 2.04821 -0.00001 -0.00002 0.00000 -0.00002 2.04819 R39 2.64405 -0.00001 -0.00001 -0.00002 -0.00003 2.64402 R40 2.61935 0.00002 0.00002 -0.00002 0.00001 2.61936 R41 2.04846 -0.00001 -0.00003 0.00000 -0.00002 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63382 0.00000 0.00001 -0.00001 -0.00001 2.63381 R44 2.63596 0.00001 -0.00001 0.00004 0.00004 2.63600 R45 2.61788 -0.00002 -0.00005 -0.00001 -0.00005 2.61782 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61718 -0.00001 -0.00003 -0.00001 -0.00003 2.61714 R48 2.62747 0.00000 0.00000 0.00001 0.00000 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00000 2.04687 R50 2.61596 0.00001 0.00003 0.00001 0.00003 2.61599 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04730 A1 1.56342 -0.00002 -0.00006 0.00003 -0.00003 1.56339 A2 1.86035 0.00001 0.00007 -0.00011 -0.00004 1.86031 A3 1.91280 0.00000 0.00000 0.00003 0.00003 1.91283 A4 2.11324 -0.00001 -0.00003 -0.00005 -0.00008 2.11316 A5 2.25531 0.00000 0.00000 0.00003 0.00003 2.25534 A6 1.78843 0.00001 0.00001 -0.00004 -0.00003 1.78840 A7 1.78582 -0.00003 -0.00008 0.00001 -0.00007 1.78575 A8 1.95765 -0.00002 -0.00004 0.00003 -0.00001 1.95764 A9 2.00884 0.00000 0.00002 0.00000 0.00002 2.00887 A10 2.12278 0.00000 0.00001 -0.00001 0.00000 2.12279 A11 2.15153 0.00000 -0.00003 0.00000 -0.00002 2.15151 A12 1.92888 0.00001 0.00005 -0.00001 0.00004 1.92891 A13 2.14436 0.00000 0.00001 0.00004 0.00005 2.14441 A14 2.20992 -0.00001 -0.00007 -0.00002 -0.00009 2.20983 A15 1.95463 -0.00005 -0.00015 -0.00020 -0.00035 1.95429 A16 1.90053 0.00001 -0.00008 0.00014 0.00006 1.90059 A17 1.86044 0.00001 0.00002 -0.00007 -0.00005 1.86039 A18 1.93134 0.00002 0.00008 0.00008 0.00016 1.93150 A19 1.91774 0.00002 0.00013 0.00002 0.00015 1.91789 A20 1.89702 -0.00001 0.00000 0.00003 0.00003 1.89706 A21 1.91352 -0.00001 -0.00007 -0.00012 -0.00019 1.91333 A22 1.92960 -0.00001 -0.00014 0.00002 -0.00012 1.92948 A23 1.86976 0.00000 -0.00004 -0.00009 -0.00013 1.86963 A24 1.91479 0.00002 0.00016 0.00006 0.00022 1.91500 A25 1.90809 -0.00001 0.00004 -0.00004 0.00000 1.90809 A26 1.92752 0.00001 0.00005 0.00016 0.00021 1.92773 A27 1.94415 0.00001 0.00004 0.00005 0.00009 1.94424 A28 1.92669 -0.00001 -0.00009 0.00004 -0.00005 1.92664 A29 1.88498 -0.00001 -0.00008 0.00000 -0.00008 1.88490 A30 1.91483 -0.00001 -0.00001 -0.00005 -0.00006 1.91477 A31 1.90210 0.00000 0.00007 0.00002 0.00009 1.90219 A32 1.88990 0.00001 0.00007 -0.00006 0.00001 1.88991 A33 1.92287 0.00001 0.00007 -0.00004 0.00003 1.92290 A34 1.92526 -0.00001 -0.00004 0.00005 0.00000 1.92526 A35 1.92890 -0.00001 -0.00011 0.00006 -0.00004 1.92886 A36 1.89860 0.00000 0.00002 -0.00002 0.00001 1.89861 A37 1.89672 0.00000 0.00002 -0.00003 -0.00002 1.89670 A38 1.89074 0.00001 0.00004 -0.00002 0.00002 1.89077 A39 1.98475 0.00002 0.00005 -0.00002 0.00003 1.98478 A40 2.14660 -0.00001 -0.00005 0.00002 -0.00003 2.14657 A41 2.15175 -0.00001 0.00000 0.00000 0.00000 2.15174 A42 1.92588 0.00001 0.00006 -0.00003 0.00004 1.92592 A43 2.10966 -0.00001 0.00000 0.00003 0.00003 2.10969 A44 2.24743 -0.00001 -0.00007 0.00000 -0.00007 2.24737 A45 1.99296 0.00000 -0.00001 -0.00001 -0.00002 1.99294 A46 2.08180 -0.00001 -0.00005 0.00002 -0.00003 2.08177 A47 2.20837 0.00001 0.00006 -0.00001 0.00005 2.20843 A48 2.11332 0.00001 0.00002 -0.00002 0.00001 2.11333 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09044 A50 2.07944 0.00000 -0.00002 0.00000 -0.00002 2.07942 A51 2.10627 0.00001 0.00002 -0.00001 0.00001 2.10628 A52 2.10035 -0.00001 -0.00002 0.00001 -0.00001 2.10034 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08788 0.00001 0.00003 0.00001 0.00003 2.08791 A55 2.09914 0.00000 0.00000 -0.00001 -0.00001 2.09913 A56 2.09613 -0.00001 -0.00003 0.00001 -0.00002 2.09611 A57 2.09178 0.00001 0.00007 -0.00001 0.00006 2.09184 A58 2.09278 0.00001 0.00000 0.00001 0.00000 2.09278 A59 2.09862 -0.00002 -0.00007 0.00001 -0.00006 2.09856 A60 2.08778 0.00001 0.00003 0.00001 0.00004 2.08782 A61 2.09587 -0.00001 -0.00006 0.00001 -0.00005 2.09582 A62 2.09953 0.00000 0.00003 -0.00002 0.00001 2.09954 A63 2.10634 0.00000 0.00001 -0.00001 0.00000 2.10634 A64 2.08536 -0.00001 -0.00006 0.00002 -0.00004 2.08532 A65 2.09146 0.00001 0.00005 -0.00001 0.00004 2.09150 A66 2.09934 -0.00003 -0.00004 -0.00007 -0.00012 2.09922 A67 2.13969 0.00003 0.00004 0.00008 0.00012 2.13982 A68 2.04374 0.00000 0.00001 -0.00001 -0.00001 2.04373 A69 2.09304 0.00000 -0.00002 0.00001 0.00000 2.09304 A70 2.08886 0.00000 0.00002 -0.00003 0.00000 2.08886 A71 2.10127 0.00000 -0.00001 0.00001 0.00001 2.10128 A72 2.06883 0.00000 0.00000 0.00000 -0.00001 2.06882 A73 2.07609 -0.00001 -0.00004 -0.00001 -0.00005 2.07604 A74 2.13826 0.00001 0.00004 0.00001 0.00005 2.13832 A75 2.06198 0.00000 -0.00002 -0.00001 -0.00003 2.06194 A76 2.10267 0.00000 -0.00001 0.00001 0.00000 2.10267 A77 2.11854 0.00000 0.00003 0.00000 0.00003 2.11857 A78 2.08165 0.00000 0.00000 0.00001 0.00002 2.08167 A79 2.11821 0.00000 0.00002 0.00001 0.00003 2.11824 A80 2.08332 0.00000 -0.00003 -0.00002 -0.00004 2.08328 A81 2.08367 0.00002 0.00006 0.00004 0.00011 2.08377 A82 2.05177 -0.00002 -0.00005 -0.00003 -0.00008 2.05169 A83 2.14770 -0.00001 -0.00001 -0.00001 -0.00002 2.14767 A84 3.14150 0.00000 0.00006 0.00001 0.00007 3.14158 A85 3.14203 -0.00001 -0.00021 -0.00005 -0.00026 3.14176 D1 0.00014 0.00000 0.00014 -0.00004 0.00010 0.00024 D2 3.12810 -0.00001 -0.00054 -0.00001 -0.00055 3.12756 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11330 0.00000 0.00013 -0.00004 0.00009 -3.11320 D5 1.26618 0.00000 -0.00008 -0.00006 -0.00014 1.26605 D6 -0.84706 -0.00001 -0.00014 -0.00007 -0.00021 -0.84727 D7 -2.94823 -0.00001 -0.00009 -0.00022 -0.00031 -2.94855 D8 0.00497 0.00000 0.00006 0.00000 0.00006 0.00503 D9 3.08722 -0.00001 -0.00046 0.00010 -0.00036 3.08686 D10 -0.00586 -0.00001 -0.00015 0.00001 -0.00014 -0.00600 D11 -3.13986 0.00000 -0.00008 -0.00017 -0.00025 -3.14011 D12 -3.08183 0.00000 0.00042 -0.00009 0.00033 -3.08150 D13 0.06735 0.00001 0.00049 -0.00027 0.00022 0.06757 D14 -1.58243 0.00001 0.00084 -0.00037 0.00046 -1.58197 D15 2.55911 0.00001 0.00090 -0.00044 0.00045 2.55956 D16 0.51545 0.00001 0.00092 -0.00051 0.00041 0.51586 D17 1.48697 0.00000 0.00021 -0.00026 -0.00005 1.48692 D18 -0.65468 0.00000 0.00027 -0.00033 -0.00006 -0.65474 D19 -2.69833 0.00000 0.00030 -0.00040 -0.00010 -2.69843 D20 -0.00267 0.00001 0.00006 -0.00002 0.00004 -0.00263 D21 3.13197 0.00000 0.00001 0.00015 0.00016 3.13213 D22 -0.00067 -0.00001 -0.00014 0.00003 -0.00012 -0.00079 D23 -3.13519 0.00000 -0.00010 -0.00014 -0.00024 -3.13543 D24 0.00388 0.00001 0.00017 -0.00002 0.00015 0.00403 D25 3.13753 0.00001 0.00010 0.00017 0.00027 3.13780 D26 -0.00832 -0.00001 -0.00023 0.00006 -0.00017 -0.00850 D27 -3.13624 0.00001 0.00045 0.00002 0.00047 -3.13577 D28 0.01494 0.00001 0.00023 -0.00005 0.00018 0.01512 D29 -3.13647 0.00000 0.00021 0.00003 0.00024 -3.13623 D30 0.95358 0.00000 0.00020 -0.00014 0.00006 0.95364 D31 3.07575 -0.00001 0.00008 -0.00014 -0.00006 3.07569 D32 -1.09129 0.00001 0.00027 0.00006 0.00032 -1.09097 D33 3.07764 -0.00001 0.00005 -0.00004 0.00001 3.07765 D34 -1.08338 -0.00002 -0.00007 -0.00005 -0.00012 -1.08350 D35 1.03276 0.00000 0.00011 0.00016 0.00027 1.03303 D36 -1.11056 0.00001 0.00018 0.00007 0.00025 -1.11031 D37 1.01161 0.00000 0.00006 0.00006 0.00012 1.01173 D38 3.12775 0.00002 0.00025 0.00026 0.00051 3.12827 D39 -1.04299 0.00000 0.00025 -0.00005 0.00020 -1.04279 D40 1.08885 0.00000 0.00021 -0.00005 0.00015 1.08900 D41 -3.13118 0.00000 0.00019 -0.00011 0.00009 -3.13109 D42 3.12770 0.00001 0.00033 0.00004 0.00037 3.12806 D43 -1.02365 0.00000 0.00028 0.00004 0.00032 -1.02333 D44 1.03951 0.00000 0.00027 -0.00002 0.00025 1.03976 D45 1.02329 0.00000 0.00014 -0.00005 0.00010 1.02339 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D64 -0.78686 -0.00001 -0.00072 0.00016 -0.00057 -0.78743 D65 -1.76452 0.00001 0.00000 0.00017 0.00017 -1.76434 D66 1.36215 -0.00001 -0.00074 0.00021 -0.00053 1.36162 D67 0.30952 0.00001 0.00012 0.00013 0.00025 0.30978 D68 -2.84700 -0.00001 -0.00062 0.00017 -0.00045 -2.84745 D69 -0.01453 0.00000 -0.00012 0.00001 -0.00011 -0.01464 D70 3.13772 0.00000 -0.00010 -0.00006 -0.00017 3.13755 D71 3.10478 -0.00001 -0.00027 0.00007 -0.00020 3.10458 D72 -0.02615 0.00000 -0.00025 -0.00001 -0.00026 -0.02641 D73 2.83218 0.00000 -0.00027 -0.00007 -0.00034 2.83184 D74 -0.30737 0.00000 -0.00007 -0.00009 -0.00016 -0.30753 D75 -0.32056 0.00000 -0.00029 0.00002 -0.00028 -0.32084 D76 2.82307 0.00000 -0.00009 -0.00001 -0.00010 2.82298 D77 3.13242 0.00001 0.00026 0.00002 0.00029 3.13271 D78 -0.02768 0.00001 0.00030 0.00000 0.00030 -0.02738 D79 -0.01120 0.00000 0.00006 0.00005 0.00011 -0.01109 D80 3.11188 0.00000 0.00009 0.00003 0.00012 3.11200 D81 -3.13605 -0.00001 -0.00028 0.00002 -0.00025 -3.13630 D82 -0.00114 0.00000 -0.00017 -0.00007 -0.00024 -0.00138 D83 0.00755 0.00000 -0.00008 0.00000 -0.00008 0.00747 D84 -3.14073 0.00000 0.00003 -0.00010 -0.00007 -3.14079 D85 0.00727 0.00000 0.00001 -0.00006 -0.00005 0.00722 D86 3.13929 0.00000 -0.00007 0.00000 -0.00007 3.13922 D87 -3.11607 0.00000 -0.00002 -0.00004 -0.00006 -3.11613 D88 0.01596 0.00000 -0.00010 0.00002 -0.00008 0.01588 D89 3.13815 -0.00001 -0.00026 0.00009 -0.00017 3.13798 D90 0.00040 0.00000 -0.00006 0.00002 -0.00004 0.00036 D91 0.00611 0.00000 -0.00018 0.00003 -0.00015 0.00596 D92 -3.13164 0.00000 0.00002 -0.00003 -0.00002 -3.13166 D93 3.14144 0.00000 0.00024 -0.00004 0.00020 -3.14155 D94 0.00309 0.00000 0.00020 -0.00002 0.00018 0.00327 D95 -0.00400 0.00000 0.00004 0.00002 0.00007 -0.00393 D96 3.14084 0.00000 0.00000 0.00004 0.00004 3.14089 D97 -0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00005 D98 -3.13492 0.00000 -0.00008 0.00006 -0.00002 -3.13494 D99 3.13830 0.00000 0.00006 -0.00005 0.00002 3.13832 D100 0.00342 0.00000 -0.00004 0.00005 0.00000 0.00342 D101 -3.10953 0.00000 -0.00020 0.00019 -0.00001 -3.10954 D102 0.02734 0.00000 -0.00003 0.00010 0.00007 0.02741 D103 0.00187 0.00000 -0.00008 -0.00007 -0.00015 0.00172 D104 3.13873 0.00000 0.00010 -0.00017 -0.00007 3.13866 D105 -0.02193 -0.00001 -0.00010 -0.00007 -0.00017 -0.02210 D106 3.10861 0.00000 0.00022 -0.00018 0.00004 3.10865 D107 -3.13257 -0.00001 -0.00023 0.00021 -0.00002 -3.13259 D108 -0.00203 0.00000 0.00009 0.00010 0.00019 -0.00184 D109 3.13895 0.00000 0.00016 -0.00004 0.00012 3.13907 D110 -0.00051 0.00000 0.00003 0.00002 0.00005 -0.00046 D111 0.00212 0.00000 -0.00001 0.00005 0.00004 0.00216 D112 -3.13734 0.00000 -0.00015 0.00011 -0.00003 -3.13737 D113 -3.14027 0.00000 -0.00012 0.00008 -0.00004 -3.14031 D114 0.00081 0.00000 -0.00011 0.00001 -0.00011 0.00070 D115 -0.00082 0.00000 0.00001 0.00002 0.00003 -0.00079 D116 3.14026 0.00000 0.00002 -0.00005 -0.00004 3.14022 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14111 0.00000 0.00005 -0.00007 -0.00002 3.14109 D119 -3.14037 0.00000 -0.00001 0.00008 0.00007 -3.14030 D120 0.00003 0.00000 0.00004 0.00001 0.00005 0.00008 D121 3.13148 0.00001 0.00026 -0.00017 0.00009 3.13157 D122 0.00075 0.00000 -0.00005 -0.00006 -0.00011 0.00063 D123 -0.00895 0.00001 0.00021 -0.00010 0.00011 -0.00884 D124 -3.13968 0.00000 -0.00010 0.00001 -0.00010 -3.13978 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004084 0.000006 NO RMS Displacement 0.000715 0.000004 NO Predicted change in Energy=-1.104299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993114 7.927791 6.677855 2 9 0 -2.006620 10.812291 2.835001 3 9 0 2.413932 9.469341 0.001600 4 8 0 1.072705 8.393377 4.472245 5 7 0 1.117017 11.170150 5.083724 6 7 0 2.152638 10.907082 5.912723 7 7 0 2.698097 12.552241 4.460455 8 7 0 -0.511712 7.358171 6.486441 9 7 0 3.790199 4.281574 11.977934 10 6 0 3.071561 11.760445 5.500487 11 6 0 1.462327 12.146286 4.226675 12 6 0 -0.104989 10.396267 5.145650 13 6 0 -0.064690 9.169060 4.193937 14 6 0 -1.365570 8.319731 4.372628 15 6 0 -1.374574 7.104550 3.433931 16 6 0 -1.499824 7.859479 5.800789 17 6 0 -2.209427 7.235484 8.040935 18 6 0 -0.891143 7.006873 7.765527 19 6 0 2.998019 4.743855 11.267956 20 6 0 0.109571 6.428606 8.681425 21 6 0 -0.108377 6.398031 10.064299 22 6 0 0.832961 5.843194 10.916297 23 6 0 2.017577 5.315768 10.389341 24 6 0 2.251203 5.348444 9.010214 25 6 0 1.300425 5.902158 8.167178 26 6 0 0.062812 9.652241 2.751826 27 6 0 1.188735 9.325366 1.998170 28 6 0 1.314603 9.799514 0.702649 29 6 0 0.354559 10.599951 0.106280 30 6 0 -0.774370 10.932228 0.846763 31 6 0 -0.898652 10.457539 2.141203 32 1 0 4.043218 11.817898 5.970407 33 1 0 0.791810 12.525761 3.469188 34 1 0 0.903168 7.945556 5.320802 35 1 0 -2.220028 8.957509 4.136439 36 1 0 -2.757904 7.021872 8.946186 37 1 0 -1.011521 6.825051 10.486065 38 1 0 0.658417 5.825014 11.985853 39 1 0 3.169793 4.939846 8.604923 40 1 0 1.475083 5.923658 7.097995 41 1 0 1.961859 8.705370 2.431544 42 1 0 0.487475 10.953461 -0.908903 43 1 0 -1.557500 11.555447 0.431999 44 1 0 -0.946591 11.045093 4.901533 45 1 0 -0.209659 10.061694 6.178055 46 1 0 -0.495639 6.482254 3.615005 47 1 0 -2.271376 6.503522 3.600389 48 1 0 -1.365849 7.426912 2.390342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905205 0.000000 3 F 8.728397 5.419682 0.000000 4 O 4.648911 4.244285 4.789912 0.000000 5 N 5.472415 3.865479 5.513867 2.843649 0.000000 6 N 5.995028 5.175015 6.089068 3.091915 1.352388 7 N 7.661089 5.272939 5.428297 4.465219 2.190537 8 N 2.553127 5.243920 7.420889 2.763877 4.376249 9 N 9.348746 12.643045 13.124009 8.979257 10.105865 10 C 7.270193 5.813066 5.993279 4.048438 2.083838 11 C 6.607188 3.968613 5.091448 3.781062 1.344102 12 C 4.096619 3.021320 5.802190 2.419092 1.447767 13 C 4.035624 2.884095 4.879491 1.404567 2.488477 14 C 2.848962 2.998015 5.891701 2.441421 3.846269 15 C 3.717586 3.808614 5.632576 2.954377 5.045686 16 C 1.733155 4.215665 7.179118 2.944143 4.280489 17 C 1.717975 6.319527 9.539208 4.984843 5.940701 18 C 2.539566 6.327367 8.790099 4.077352 5.343937 19 C 8.191467 11.532001 12.231196 7.950316 9.114832 20 C 3.986038 7.607603 9.481325 4.743959 6.036609 21 C 4.704240 8.680540 10.819100 6.053712 7.005773 22 C 6.078551 9.902651 11.609437 6.934459 7.904180 23 C 6.760533 10.172216 11.194394 6.736207 7.952005 24 C 6.292518 9.279867 9.907745 5.590495 7.113084 25 C 4.975515 7.967312 8.980054 4.462125 6.106805 26 C 5.265560 2.373854 3.622839 2.358912 2.975424 27 C 6.429660 3.622364 2.346941 2.646340 3.595694 28 C 7.600189 4.074698 1.344994 4.030582 4.594726 29 C 7.844294 3.614716 2.351649 4.944326 5.067684 30 C 6.924673 2.342203 3.608269 4.795995 4.646051 31 C 5.600680 1.354548 4.065421 3.685210 3.637192 32 H 8.071144 6.887856 6.617927 4.774492 3.125449 33 H 6.764801 3.342063 4.898688 4.261645 2.133112 34 H 4.125884 4.781656 5.735699 0.974338 3.240362 35 H 2.848996 2.275851 6.231569 3.357544 4.114487 36 H 2.453841 7.230372 10.618080 6.047375 6.865992 37 H 4.432291 8.684876 11.342399 6.555126 7.252300 38 H 6.777181 10.757018 12.648529 7.951253 8.741864 39 H 7.114971 9.724857 9.752170 5.779591 7.445094 40 H 4.915063 7.361664 7.988250 3.627117 5.631268 41 H 6.571723 4.511177 2.587016 2.247753 3.717923 42 H 8.878518 4.500807 2.596702 5.987761 6.029499 43 H 7.364211 2.555076 4.506590 5.765437 5.379595 44 H 4.130514 2.334184 6.146988 3.360572 2.075407 45 H 3.542734 3.868912 6.736670 2.708787 2.046047 46 H 4.208089 4.651955 5.517698 2.616669 5.170509 47 H 3.467023 4.384222 6.610558 3.938853 5.954738 48 H 4.613203 3.474060 4.915725 3.348868 5.237438 6 7 8 9 10 6 N 0.000000 7 N 2.261229 0.000000 8 N 4.474671 6.433184 0.000000 9 N 9.130484 11.229831 7.624197 0.000000 10 C 1.320070 1.359443 5.761247 9.920043 0.000000 11 C 2.203387 1.321583 5.650611 11.285154 2.088327 12 C 2.438486 3.602084 3.345620 9.962031 3.475250 13 C 3.300226 4.376064 2.955456 9.966860 4.272988 14 C 4.630773 5.868155 2.474242 10.036401 5.727016 15 C 5.748467 6.878788 3.182243 10.375166 6.761370 16 C 4.758244 6.437472 1.302994 8.884980 6.017082 17 C 6.085847 8.072889 2.305155 7.760223 7.403917 18 C 5.282908 7.386288 1.379652 6.861967 6.590135 19 C 8.208444 10.363537 6.481955 1.159880 9.083040 20 C 5.647706 7.875021 2.463339 5.387368 6.878972 21 C 6.532941 8.783716 3.726341 4.831178 7.726310 22 C 7.240184 9.495680 4.871030 3.508701 8.328036 23 C 7.163878 9.379837 5.079503 2.595260 8.157551 24 C 6.364167 8.531982 4.247604 3.509142 7.355605 25 C 5.555007 7.740600 2.868570 4.831886 6.675903 26 C 3.991650 4.274826 4.420428 11.307455 4.588271 27 C 4.330665 4.330559 5.187095 11.480555 4.662710 28 C 5.392020 4.859286 6.538183 12.794854 5.472788 29 C 6.086230 5.316244 7.208746 13.880262 6.150311 30 C 5.850808 5.266994 6.681978 13.746616 6.093790 31 C 4.872045 4.764798 5.351345 12.525539 5.361431 32 H 2.099334 2.151410 6.395533 9.641088 1.080852 33 H 3.231538 2.148776 6.124293 12.221117 3.147880 34 H 3.268361 5.018318 1.924999 8.128784 4.391764 35 H 5.106488 6.100413 3.316433 10.930518 6.141497 36 H 6.957742 8.970770 3.347958 7.718704 8.264961 37 H 6.898575 9.103293 4.065836 5.634844 8.116998 38 H 8.058724 10.297937 5.827805 3.491465 9.116610 39 H 6.624986 8.680303 4.887713 3.492196 7.494513 40 H 5.167055 7.238127 2.525704 5.645353 6.258502 41 H 4.123413 4.411002 4.937174 10.679249 4.470272 42 H 7.022072 6.022703 8.283453 14.882628 6.957658 43 H 6.650101 5.944086 7.440905 14.656594 6.867300 44 H 3.262939 3.968601 4.036637 10.874641 4.125048 45 H 2.523000 4.196191 2.737768 9.113026 3.756495 46 H 5.645527 6.910823 3.002105 9.651423 6.643738 47 H 6.656585 7.875428 3.486565 10.576530 7.732566 48 H 6.074413 6.860759 4.184770 11.331368 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522610 0.000000 13 C 3.346151 1.553518 0.000000 14 C 4.760338 2.549240 1.563835 0.000000 15 C 5.839139 3.921380 2.560391 1.535545 0.000000 16 C 5.443242 2.968175 2.521226 1.506485 2.487493 17 C 7.221241 4.775132 4.810198 3.917162 4.683867 18 C 6.669022 4.355432 4.256094 3.668847 4.359583 19 C 10.331213 8.891628 8.888440 8.909171 9.277089 20 C 7.373372 5.318842 5.260989 4.931341 5.495069 21 C 8.341906 6.338692 6.491661 6.137474 6.787062 22 C 9.212823 7.410169 7.553628 7.333920 7.902533 23 C 9.216438 7.603490 7.587275 7.527969 7.942554 24 C 8.349564 6.779898 6.569399 6.589143 6.879324 25 C 7.385317 5.594805 5.321920 5.229799 5.568213 26 C 3.217776 2.512394 1.526239 2.538279 3.003676 27 C 3.605367 3.567517 2.533160 3.629577 3.682931 28 C 4.236499 4.702299 3.806444 4.779314 4.685553 29 C 4.538277 5.064378 4.351110 5.134197 5.126498 30 C 4.230904 4.383577 3.849153 4.427909 4.658841 31 C 3.574252 3.108111 2.563081 3.125299 3.624939 32 H 3.132002 4.461937 5.200683 6.636645 7.615893 33 H 1.080454 2.854736 3.539251 4.812607 5.838149 34 H 4.376746 2.655757 1.924457 2.487210 3.075008 35 H 4.871978 2.749894 2.166458 1.092082 2.154476 36 H 8.145167 5.733112 5.869215 4.953833 5.683784 37 H 8.579943 6.488098 6.780984 6.303454 7.067003 38 H 10.040398 8.262417 8.509964 8.263252 8.882884 39 H 8.603329 7.243155 6.914111 7.064379 7.216396 40 H 6.853155 5.129572 4.619209 4.608481 4.789615 41 H 3.913045 3.807540 2.725424 3.871474 3.833952 42 H 5.361654 6.108935 5.433962 6.185862 6.094386 43 H 4.885490 5.066754 4.698457 5.102476 5.371735 44 H 2.733303 1.090349 2.190420 2.807647 4.226689 45 H 3.308919 1.090301 2.180490 2.762270 4.199041 46 H 6.024037 4.220779 2.782050 2.169585 1.092047 47 H 6.795112 4.715350 3.510961 2.171509 1.092336 48 H 5.800274 4.242470 2.825074 2.174071 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431288 0.000000 18 C 2.226572 1.366011 0.000000 19 C 7.734831 6.613574 5.702091 0.000000 20 C 3.596612 2.537525 1.474684 4.227488 0.000000 21 C 4.716935 3.034755 2.503551 3.719513 1.400277 22 C 5.972915 4.411611 3.775452 2.453504 2.420879 23 C 6.316438 5.202680 4.266719 1.435379 2.792109 24 C 5.538584 4.939397 3.764834 2.453703 2.421041 25 C 4.155996 3.756695 2.486904 3.719988 1.399904 26 C 3.866782 6.243273 5.748496 10.258272 6.749382 27 C 4.882323 7.240865 6.554671 10.497270 7.363540 28 C 6.138059 8.534840 7.908755 11.832975 8.745056 29 C 6.586073 8.991797 8.551377 12.878849 9.539039 30 C 5.874558 8.214707 7.955585 12.693625 9.079972 31 C 4.528122 6.848840 6.598498 11.451106 7.747472 32 H 6.813454 8.023788 7.121540 8.899356 7.201921 33 H 5.697555 7.608898 7.193677 11.235933 8.050352 34 H 2.451972 4.194231 3.174486 7.071628 3.771568 35 H 2.120005 4.267384 4.329110 9.789862 5.699059 36 H 3.489681 1.079785 2.208841 6.611401 2.940149 37 H 4.822893 2.753560 2.729264 4.584663 2.161190 38 H 6.859451 5.077040 4.648557 2.675447 3.403645 39 H 6.180028 5.875716 4.633399 2.675755 3.404000 40 H 3.778918 4.023138 2.686630 4.593456 2.151011 41 H 4.904140 7.143211 6.282984 9.739066 6.904755 42 H 7.651277 10.059634 9.629220 13.897407 10.610915 43 H 6.518237 8.773996 8.655299 13.585599 9.854779 44 H 3.356019 5.095460 4.951036 9.787588 6.059291 45 H 2.580040 3.931521 3.509476 8.029676 4.423584 46 H 2.771784 4.805547 4.202199 8.590420 5.102722 47 H 2.697345 4.500895 4.416647 9.468607 5.611724 48 H 3.440379 5.716421 5.412429 10.249593 6.538440 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407618 1.399705 0.000000 24 C 2.789328 2.426796 1.399157 0.000000 25 C 2.414474 2.789203 2.407524 1.386105 0.000000 26 C 8.005714 9.042155 8.997652 7.904375 6.702302 27 C 8.678377 9.580454 9.336788 8.131022 7.056025 28 C 10.061584 10.963716 10.697204 9.471266 8.420735 29 C 10.818160 11.819987 11.680307 10.509788 9.377740 30 C 10.293952 11.396372 11.419299 10.342856 9.121121 31 C 8.937539 10.064440 10.147610 9.121828 7.867643 32 H 7.960569 8.394323 8.118368 7.369232 6.880748 33 H 9.047370 10.005890 10.068517 9.184045 8.136456 34 H 5.091054 5.977828 5.817885 4.708923 3.526350 35 H 6.793344 8.061400 8.385604 7.534649 6.162436 36 H 2.942677 4.262034 5.272448 5.281631 4.281431 37 H 1.084390 2.133368 3.385665 3.873484 3.402068 38 H 2.146786 1.083857 2.157660 3.408594 3.873036 39 H 3.873304 3.408705 2.157097 1.083983 2.147603 40 H 3.395782 3.872754 3.390692 2.142385 1.083568 41 H 8.238243 9.025381 8.649801 7.391318 6.418177 42 H 11.896140 12.886797 12.719085 11.528913 10.418819 43 H 11.021802 12.176398 12.282648 11.252506 9.998020 44 H 6.996566 8.148862 8.469209 7.717445 6.493327 45 H 5.341870 6.429132 6.724532 6.024259 4.851670 46 H 6.461459 7.448653 7.319055 6.159460 4.927944 47 H 6.817024 7.974675 8.117619 7.145217 5.828804 48 H 7.844071 8.946219 8.938036 7.824692 6.542608 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405784 1.385292 0.000000 29 C 2.825276 2.428922 1.384933 0.000000 30 C 2.443052 2.785951 2.380676 1.390397 0.000000 31 C 1.394911 2.378961 2.720465 2.394103 1.384323 32 H 5.558144 5.489942 6.266458 7.034031 7.088391 33 H 3.050109 3.544569 3.919117 3.899883 3.445196 34 H 3.196656 3.609059 4.993373 5.876906 5.634835 35 H 2.758834 4.040690 4.999350 5.056510 4.100172 36 H 7.296943 8.316067 9.605026 10.031651 9.210100 37 H 8.304556 9.117953 10.486826 11.129060 10.480519 38 H 10.013475 10.596580 11.980732 12.806897 12.337578 39 H 8.131343 8.173528 9.460657 10.591943 10.566650 40 H 5.897968 6.136923 7.479871 8.485716 8.320079 41 H 2.146048 1.081633 2.145966 3.402896 3.867476 42 H 3.908254 3.404927 2.147750 1.083158 2.162191 43 H 3.410162 3.868844 3.377207 2.162183 1.083386 44 H 2.753212 3.993319 4.929006 4.988547 4.059995 45 H 3.461350 4.468683 5.689657 6.121644 5.431335 46 H 3.332531 3.678934 4.771060 5.476260 5.248154 47 H 4.010352 4.743656 5.667425 5.990414 5.425580 48 H 2.669050 3.206840 3.957571 4.271407 3.875529 31 32 33 34 35 31 C 0.000000 32 H 6.398082 0.000000 33 H 2.983077 4.162789 0.000000 34 H 4.434688 5.027617 4.941574 0.000000 35 H 2.824375 7.125553 4.716865 3.490145 0.000000 36 H 7.846555 8.838121 8.537609 5.234506 5.212453 37 H 9.101892 8.418436 9.218821 5.621522 6.806292 38 H 10.990991 9.140959 10.837499 6.998536 8.928117 39 H 9.422147 7.416949 9.464495 4.995731 8.072120 40 H 7.124639 6.527544 7.564579 2.752013 5.623958 41 H 3.367033 5.152032 4.128087 3.169535 4.523098 42 H 3.386803 7.792013 4.661805 6.930333 6.063817 43 H 2.135618 7.881046 3.960466 6.556416 4.572866 44 H 2.822577 5.161193 2.695558 3.633803 2.562229 45 H 4.114314 4.605901 3.796384 2.539943 3.070668 46 H 4.258803 7.390415 6.180839 2.647197 3.061421 47 H 4.432589 8.586831 6.757787 3.888059 2.512377 48 H 3.076531 7.832983 5.640714 3.742328 2.474106 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726870 2.457261 0.000000 39 H 6.291970 4.957427 4.303629 0.000000 40 H 4.747638 4.298224 4.956595 2.471995 0.000000 41 H 8.218935 8.789306 10.063808 7.331363 5.454414 42 H 11.095614 12.212127 13.878218 11.570275 9.507087 43 H 9.720373 11.124702 13.085859 11.528667 9.238458 44 H 5.985514 6.999997 8.944991 8.242193 6.076022 45 H 4.837005 5.447732 7.241100 6.598765 4.561577 46 H 5.816401 6.898921 8.475547 6.380728 4.040667 47 H 5.392860 7.007364 8.908426 7.556239 5.158046 48 H 6.714236 8.125793 9.936677 8.085700 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950455 2.518398 0.000000 44 H 4.475961 5.985492 4.539869 0.000000 45 H 4.537780 7.176784 6.088115 1.771906 0.000000 46 H 3.518824 6.436144 6.082464 4.762143 4.411735 47 H 4.912699 6.909915 6.005852 4.906515 4.853414 48 H 3.565079 5.172656 4.573471 4.424148 4.756640 46 47 48 46 H 0.000000 47 H 1.775925 0.000000 48 H 1.774667 1.771113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318949 0.0729750 0.0655470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4895912008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4471325497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000605 0.000035 -0.000016 Rot= 1.000000 0.000001 0.000007 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2847 2399. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775718 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 -0.000015292 0.000000427 0.000008018 2 9 0.000007622 -0.000011113 0.000010547 3 9 0.000001043 -0.000003163 -0.000002119 4 8 -0.000008948 -0.000022522 0.000011579 5 7 -0.000025702 0.000002700 0.000022777 6 7 -0.000004316 0.000018578 -0.000015483 7 7 0.000026301 0.000004965 0.000007428 8 7 0.000011871 -0.000010133 0.000000985 9 7 -0.000001984 -0.000004631 -0.000002371 10 6 0.000009503 -0.000008458 -0.000006782 11 6 0.000007528 -0.000011723 0.000006389 12 6 0.000020164 0.000001680 -0.000004272 13 6 -0.000006336 -0.000006038 -0.000016294 14 6 0.000000143 -0.000003761 -0.000014500 15 6 0.000013191 0.000007872 0.000002199 16 6 0.000014390 0.000005710 0.000008785 17 6 0.000014102 0.000002062 -0.000007331 18 6 -0.000004366 0.000005928 0.000008026 19 6 0.000018369 -0.000005743 0.000010639 20 6 -0.000001174 -0.000002667 -0.000007087 21 6 -0.000000333 0.000007467 -0.000011728 22 6 -0.000002117 -0.000005470 0.000005145 23 6 -0.000010509 -0.000000592 -0.000003730 24 6 0.000006289 -0.000003474 -0.000007376 25 6 -0.000020272 0.000002822 0.000000555 26 6 -0.000027736 0.000008690 0.000000681 27 6 -0.000001048 -0.000004565 -0.000002537 28 6 0.000001600 0.000003044 -0.000004403 29 6 -0.000005784 0.000002638 0.000004779 30 6 0.000000823 0.000002285 0.000001810 31 6 0.000005186 -0.000003702 0.000009741 32 1 -0.000000928 0.000001987 0.000001670 33 1 -0.000011889 0.000008029 -0.000004524 34 1 0.000010677 -0.000009902 0.000002842 35 1 -0.000005635 0.000010101 -0.000009452 36 1 -0.000000677 0.000001195 -0.000001909 37 1 0.000001709 0.000000404 -0.000001512 38 1 0.000002337 -0.000001262 0.000000699 39 1 -0.000001197 -0.000001790 0.000000243 40 1 -0.000001807 0.000003775 -0.000001532 41 1 -0.000000746 -0.000003460 -0.000004579 42 1 -0.000000860 -0.000000634 -0.000002008 43 1 0.000002023 0.000000295 0.000001269 44 1 0.000002279 0.000008644 -0.000004740 45 1 -0.000006650 -0.000001472 0.000002581 46 1 -0.000004377 0.000001380 0.000000190 47 1 -0.000004637 0.000004699 0.000004417 48 1 -0.000001830 0.000008896 0.000002274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027736 RMS 0.000008411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055395 RMS 0.000008821 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 39 38 40 41 42 43 DE= -6.54D-08 DEPred=-1.10D-07 R= 5.93D-01 Trust test= 5.93D-01 RLast= 2.58D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00323 0.00438 0.00658 Eigenvalues --- 0.00872 0.00936 0.01085 0.01438 0.01603 Eigenvalues --- 0.01791 0.01888 0.02012 0.02028 0.02105 Eigenvalues --- 0.02159 0.02167 0.02187 0.02204 0.02208 Eigenvalues --- 0.02215 0.02231 0.02240 0.02245 0.02261 Eigenvalues --- 0.02287 0.02322 0.02350 0.02395 0.02543 Eigenvalues --- 0.02778 0.02872 0.02925 0.04281 0.04656 Eigenvalues --- 0.04883 0.05142 0.05276 0.05328 0.05560 Eigenvalues --- 0.05675 0.05844 0.06214 0.06912 0.07074 Eigenvalues --- 0.07672 0.08402 0.08813 0.09461 0.12185 Eigenvalues --- 0.13929 0.14837 0.15427 0.15864 0.15929 Eigenvalues --- 0.15971 0.15985 0.15991 0.16002 0.16006 Eigenvalues --- 0.16023 0.16052 0.16245 0.16781 0.18731 Eigenvalues --- 0.19170 0.19756 0.20513 0.21544 0.22041 Eigenvalues --- 0.22367 0.22795 0.23067 0.23719 0.24088 Eigenvalues --- 0.24271 0.24376 0.24521 0.24833 0.25091 Eigenvalues --- 0.25331 0.25369 0.26193 0.26339 0.27895 Eigenvalues --- 0.28078 0.29272 0.29775 0.30584 0.31960 Eigenvalues --- 0.32943 0.33566 0.33777 0.34259 0.34429 Eigenvalues --- 0.34580 0.34799 0.34840 0.35009 0.35260 Eigenvalues --- 0.35430 0.35498 0.35559 0.35602 0.35651 Eigenvalues --- 0.35718 0.36043 0.36144 0.36207 0.36449 Eigenvalues --- 0.38280 0.39554 0.41014 0.41649 0.42663 Eigenvalues --- 0.43191 0.43940 0.45587 0.45953 0.46276 Eigenvalues --- 0.46696 0.47130 0.47572 0.47884 0.48100 Eigenvalues --- 0.48183 0.49302 0.50124 0.51443 0.52601 Eigenvalues --- 0.53290 0.54099 0.55598 0.57004 0.59886 Eigenvalues --- 0.65383 0.68229 1.27097 Eigenvalue 1 is 4.67D-08 Eigenvector: D65 D63 D67 D66 D64 1 0.37281 0.36147 0.35847 0.28358 0.27224 D68 D73 D75 D74 D76 1 0.26924 -0.26143 -0.25347 -0.24832 -0.24037 Eigenvalue 2 is 3.16D-06 Eigenvector: D18 D19 D17 D13 D6 1 -0.35615 -0.34413 -0.29182 0.25429 -0.17941 D5 D7 D76 D74 D75 1 -0.17142 -0.16578 0.15688 0.15639 0.15016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-3.42048479D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.00690 -0.00058 1.00747 0.00002 Iteration 1 RMS(Cart)= 0.00070212 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27519 0.00001 0.00005 -0.00006 -0.00001 3.27518 R2 3.24650 0.00000 -0.00001 0.00003 0.00002 3.24652 R3 2.55972 0.00000 0.00000 0.00002 0.00002 2.55975 R4 2.54167 0.00000 0.00001 -0.00002 -0.00001 2.54166 R5 2.65425 0.00002 0.00002 -0.00004 -0.00002 2.65422 R6 1.84123 0.00001 0.00000 0.00005 0.00005 1.84128 R7 2.55564 -0.00001 -0.00003 -0.00002 -0.00005 2.55559 R8 2.53999 0.00001 0.00002 0.00000 0.00002 2.54000 R9 2.73588 0.00000 -0.00003 -0.00006 -0.00009 2.73579 R10 2.49457 0.00000 -0.00001 0.00002 0.00001 2.49459 R11 2.56897 -0.00001 -0.00001 -0.00003 -0.00004 2.56893 R12 2.49743 0.00002 0.00003 0.00000 0.00003 2.49746 R13 2.46230 0.00000 0.00000 0.00002 0.00003 2.46233 R14 2.60716 0.00000 0.00000 -0.00003 -0.00002 2.60714 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04176 0.00001 0.00004 0.00000 0.00004 2.04180 R18 2.93572 0.00003 0.00006 -0.00002 0.00004 2.93576 R19 2.06046 0.00001 0.00001 0.00000 0.00001 2.06047 R20 2.06037 0.00000 0.00001 0.00002 0.00003 2.06040 R21 2.95522 -0.00003 -0.00003 -0.00006 -0.00009 2.95513 R22 2.88417 -0.00002 -0.00004 0.00006 0.00002 2.88419 R23 2.90176 -0.00002 -0.00005 0.00003 -0.00002 2.90174 R24 2.84684 0.00000 0.00001 -0.00001 0.00000 2.84685 R25 2.06374 0.00001 0.00003 0.00001 0.00003 2.06377 R26 2.06367 0.00000 -0.00001 0.00001 0.00000 2.06367 R27 2.06422 0.00000 0.00001 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58139 -0.00001 -0.00003 0.00000 -0.00003 2.58136 R30 2.04050 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78675 -0.00001 -0.00003 -0.00001 -0.00004 2.78671 R32 2.71247 0.00002 0.00005 0.00001 0.00006 2.71254 R33 2.64614 -0.00001 -0.00001 -0.00001 -0.00003 2.64611 R34 2.64544 -0.00002 -0.00003 -0.00002 -0.00005 2.64539 R35 2.61839 0.00001 0.00002 0.00001 0.00003 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00001 0.00001 -0.00001 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00001 0.00002 0.00000 0.00002 2.64404 R40 2.61936 0.00001 0.00002 0.00000 0.00002 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00001 0.00001 -0.00002 -0.00001 2.63380 R44 2.63600 -0.00003 -0.00004 0.00002 -0.00002 2.63598 R45 2.61782 0.00000 0.00001 0.00001 0.00002 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00000 0.00001 -0.00002 -0.00001 2.61714 R48 2.62747 0.00000 -0.00001 0.00001 0.00001 2.62748 R49 2.04687 0.00000 0.00001 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 -0.00002 -0.00002 2.61597 R51 2.04730 0.00000 -0.00001 0.00000 0.00000 2.04730 A1 1.56339 -0.00001 -0.00003 0.00000 -0.00003 1.56336 A2 1.86031 0.00003 0.00011 -0.00001 0.00010 1.86041 A3 1.91283 -0.00001 -0.00003 -0.00001 -0.00004 1.91278 A4 2.11316 0.00001 0.00005 0.00011 0.00017 2.11333 A5 2.25534 0.00001 -0.00003 -0.00007 -0.00010 2.25524 A6 1.78840 0.00002 0.00004 0.00003 0.00007 1.78847 A7 1.78575 -0.00001 -0.00002 0.00004 0.00002 1.78577 A8 1.95764 -0.00001 -0.00003 0.00001 -0.00002 1.95761 A9 2.00887 0.00000 0.00000 -0.00005 -0.00005 2.00882 A10 2.12279 0.00000 0.00001 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00005 0.00004 2.15155 A12 1.92891 0.00001 0.00001 -0.00001 0.00000 1.92892 A13 2.14441 -0.00001 -0.00004 0.00003 -0.00001 2.14440 A14 2.20983 0.00000 0.00002 -0.00001 0.00001 2.20984 A15 1.95429 0.00006 0.00020 -0.00005 0.00015 1.95444 A16 1.90059 -0.00002 -0.00014 -0.00002 -0.00016 1.90042 A17 1.86039 -0.00001 0.00007 0.00008 0.00015 1.86054 A18 1.93150 -0.00001 -0.00008 -0.00006 -0.00015 1.93136 A19 1.91789 -0.00002 -0.00002 0.00007 0.00005 1.91794 A20 1.89706 0.00001 -0.00003 -0.00001 -0.00004 1.89702 A21 1.91333 0.00001 0.00012 -0.00002 0.00010 1.91343 A22 1.92948 0.00000 -0.00003 0.00001 -0.00002 1.92947 A23 1.86963 0.00001 0.00009 0.00006 0.00014 1.86978 A24 1.91500 0.00000 -0.00006 0.00000 -0.00006 1.91494 A25 1.90809 0.00000 0.00004 -0.00004 0.00000 1.90809 A26 1.92773 -0.00002 -0.00016 -0.00001 -0.00017 1.92756 A27 1.94424 -0.00001 -0.00005 0.00000 -0.00004 1.94420 A28 1.92664 -0.00001 -0.00004 -0.00004 -0.00007 1.92657 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91477 0.00001 0.00005 -0.00007 -0.00002 1.91475 A31 1.90219 0.00000 -0.00002 0.00005 0.00003 1.90222 A32 1.88991 0.00000 0.00006 0.00005 0.00011 1.89002 A33 1.92290 0.00000 0.00004 -0.00006 -0.00002 1.92288 A34 1.92526 -0.00001 -0.00005 0.00004 -0.00001 1.92525 A35 1.92886 -0.00001 -0.00006 0.00001 -0.00006 1.92880 A36 1.89861 0.00000 0.00002 0.00001 0.00003 1.89863 A37 1.89670 0.00000 0.00003 -0.00002 0.00001 1.89672 A38 1.89077 0.00001 0.00002 0.00003 0.00004 1.89081 A39 1.98478 0.00001 0.00002 0.00000 0.00002 1.98480 A40 2.14657 0.00000 -0.00002 0.00014 0.00012 2.14669 A41 2.15174 0.00000 0.00000 -0.00015 -0.00014 2.15160 A42 1.92592 0.00001 0.00003 -0.00001 0.00002 1.92594 A43 2.10969 -0.00001 -0.00003 0.00001 -0.00002 2.10967 A44 2.24737 0.00000 0.00000 0.00000 -0.00001 2.24736 A45 1.99294 0.00001 0.00001 0.00000 0.00001 1.99294 A46 2.08177 -0.00001 -0.00002 0.00001 -0.00001 2.08177 A47 2.20843 0.00000 0.00001 0.00000 0.00000 2.20843 A48 2.11333 0.00000 0.00002 -0.00001 0.00001 2.11333 A49 2.09044 -0.00001 -0.00002 0.00001 -0.00001 2.09043 A50 2.07942 0.00000 0.00000 0.00001 0.00001 2.07942 A51 2.10628 0.00000 0.00001 0.00000 0.00001 2.10629 A52 2.10034 0.00000 -0.00001 -0.00003 -0.00004 2.10030 A53 2.07642 0.00000 0.00000 0.00003 0.00003 2.07645 A54 2.08791 0.00000 -0.00001 0.00001 0.00000 2.08791 A55 2.09913 0.00000 0.00001 0.00002 0.00003 2.09916 A56 2.09611 0.00000 -0.00001 -0.00003 -0.00003 2.09607 A57 2.09184 0.00000 0.00001 0.00001 0.00002 2.09186 A58 2.09278 0.00000 -0.00001 0.00001 0.00000 2.09279 A59 2.09856 0.00000 -0.00001 -0.00002 -0.00003 2.09853 A60 2.08782 0.00000 -0.00001 0.00002 0.00002 2.08783 A61 2.09582 0.00000 -0.00001 -0.00004 -0.00004 2.09578 A62 2.09954 0.00000 0.00002 0.00001 0.00003 2.09957 A63 2.10634 0.00000 0.00001 -0.00002 0.00000 2.10634 A64 2.08532 0.00000 -0.00002 0.00000 -0.00002 2.08530 A65 2.09150 0.00000 0.00001 0.00002 0.00003 2.09153 A66 2.09922 0.00003 0.00007 -0.00001 0.00007 2.09928 A67 2.13982 -0.00004 -0.00008 0.00001 -0.00007 2.13974 A68 2.04373 0.00001 0.00001 0.00000 0.00001 2.04374 A69 2.09304 -0.00001 -0.00001 0.00000 -0.00001 2.09303 A70 2.08886 0.00001 0.00003 -0.00003 0.00000 2.08886 A71 2.10128 0.00000 -0.00001 0.00003 0.00002 2.10129 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07604 0.00000 0.00001 -0.00001 0.00000 2.07605 A74 2.13832 0.00000 -0.00001 0.00000 -0.00001 2.13831 A75 2.06194 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10267 0.00000 -0.00001 -0.00001 -0.00003 2.10265 A77 2.11857 0.00000 0.00000 0.00001 0.00002 2.11859 A78 2.08167 0.00000 -0.00001 0.00000 -0.00001 2.08166 A79 2.11824 0.00000 -0.00001 0.00002 0.00001 2.11825 A80 2.08328 0.00000 0.00002 -0.00002 0.00000 2.08328 A81 2.08377 -0.00002 -0.00004 0.00000 -0.00004 2.08373 A82 2.05169 0.00002 0.00003 0.00000 0.00004 2.05173 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14158 0.00000 -0.00001 -0.00005 -0.00006 3.14151 A85 3.14176 0.00000 0.00005 0.00024 0.00029 3.14205 D1 0.00024 0.00000 0.00004 -0.00001 0.00003 0.00027 D2 3.12756 0.00000 0.00001 0.00000 0.00001 3.12756 D3 0.00807 0.00000 -0.00001 0.00001 -0.00001 0.00806 D4 -3.11320 0.00000 0.00004 0.00007 0.00011 -3.11309 D5 1.26605 0.00000 0.00006 0.00030 0.00036 1.26641 D6 -0.84727 0.00000 0.00007 0.00031 0.00038 -0.84689 D7 -2.94855 0.00001 0.00022 0.00028 0.00050 -2.94805 D8 0.00503 0.00000 0.00000 -0.00012 -0.00012 0.00491 D9 3.08686 0.00000 -0.00010 0.00031 0.00021 3.08707 D10 -0.00600 0.00000 -0.00001 0.00015 0.00014 -0.00586 D11 -3.14011 0.00001 0.00017 -0.00009 0.00008 -3.14003 D12 -3.08150 0.00000 0.00009 -0.00033 -0.00024 -3.08174 D13 0.06757 0.00000 0.00027 -0.00057 -0.00030 0.06727 D14 -1.58197 0.00000 0.00038 0.00007 0.00045 -1.58152 D15 2.55956 0.00000 0.00045 0.00020 0.00065 2.56021 D16 0.51586 0.00001 0.00052 0.00018 0.00069 0.51656 D17 1.48692 0.00000 0.00026 0.00060 0.00086 1.48778 D18 -0.65474 0.00000 0.00033 0.00072 0.00106 -0.65368 D19 -2.69843 0.00001 0.00040 0.00070 0.00110 -2.69733 D20 -0.00263 0.00000 0.00002 0.00005 0.00007 -0.00256 D21 3.13213 0.00000 -0.00015 0.00008 -0.00007 3.13206 D22 -0.00079 0.00000 -0.00003 0.00004 0.00001 -0.00078 D23 -3.13543 0.00001 0.00014 0.00001 0.00015 -3.13528 D24 0.00403 0.00000 0.00002 -0.00011 -0.00009 0.00394 D25 3.13780 0.00000 -0.00017 0.00014 -0.00003 3.13777 D26 -0.00850 0.00000 -0.00006 0.00001 -0.00004 -0.00854 D27 -3.13577 0.00000 -0.00002 0.00000 -0.00002 -3.13579 D28 0.01512 0.00000 0.00005 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-3.12797 D47 -1.06491 0.00001 0.00010 0.00002 0.00013 -1.06479 D48 -0.02904 -0.00001 0.00044 0.00028 0.00072 -0.02832 D49 -3.13857 -0.00001 0.00016 0.00028 0.00044 -3.13813 D50 2.04295 0.00002 0.00065 0.00027 0.00092 2.04387 D51 -1.06658 0.00001 0.00037 0.00028 0.00064 -1.06594 D52 -2.13143 0.00000 0.00051 0.00023 0.00074 -2.13069 D53 1.04222 0.00000 0.00023 0.00024 0.00047 1.04269 D54 1.00719 0.00000 0.00005 -0.00032 -0.00027 1.00691 D55 3.10358 0.00000 0.00007 -0.00032 -0.00026 3.10332 D56 -1.08915 0.00000 0.00002 -0.00026 -0.00024 -1.08939 D57 -1.13145 0.00000 0.00009 -0.00023 -0.00013 -1.13158 D58 0.96494 0.00001 0.00011 -0.00023 -0.00012 0.96483 D59 3.05540 0.00000 0.00006 -0.00017 -0.00010 3.05530 D60 3.08520 0.00000 0.00000 -0.00028 -0.00027 3.08493 D61 -1.10159 0.00000 0.00002 -0.00028 -0.00026 -1.10185 D62 0.98887 0.00000 -0.00003 -0.00022 -0.00024 0.98863 D63 2.36980 0.00000 -0.00012 0.00015 0.00003 2.36982 D64 -0.78743 0.00000 -0.00016 0.00016 0.00000 -0.78743 D65 -1.76434 0.00000 -0.00017 0.00008 -0.00009 -1.76444 D66 1.36162 0.00000 -0.00021 0.00009 -0.00012 1.36150 D67 0.30978 0.00000 -0.00013 0.00013 0.00000 0.30977 D68 -2.84745 0.00000 -0.00017 0.00014 -0.00003 -2.84748 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00001 -0.01466 D70 3.13755 0.00000 0.00006 -0.00001 0.00006 3.13761 D71 3.10458 0.00000 -0.00007 -0.00007 -0.00014 3.10444 D72 -0.02641 0.00000 0.00000 -0.00008 -0.00007 -0.02649 D73 2.83184 0.00000 0.00007 -0.00051 -0.00044 2.83140 D74 -0.30753 0.00000 0.00009 -0.00051 -0.00042 -0.30795 D75 -0.32084 0.00000 -0.00002 -0.00050 -0.00052 -0.32136 D76 2.82298 0.00000 0.00001 -0.00050 -0.00049 2.82248 D77 3.13271 0.00000 -0.00002 -0.00002 -0.00004 3.13266 D78 -0.02738 0.00000 0.00000 -0.00005 -0.00005 -0.02743 D79 -0.01109 0.00000 -0.00005 -0.00001 -0.00007 -0.01116 D80 3.11200 0.00000 -0.00003 -0.00004 -0.00007 3.11193 D81 -3.13630 0.00000 -0.00002 0.00002 0.00000 -3.13630 D82 -0.00138 0.00000 0.00007 0.00001 0.00009 -0.00129 D83 0.00747 0.00000 0.00000 0.00002 0.00002 0.00749 D84 -3.14079 0.00000 0.00010 0.00001 0.00011 -3.14068 D85 0.00722 0.00000 0.00006 0.00000 0.00006 0.00728 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11613 0.00000 0.00004 0.00003 0.00007 -3.11606 D88 0.01588 0.00000 -0.00002 0.00002 -0.00001 0.01587 D89 3.13798 0.00000 -0.00009 -0.00001 -0.00010 3.13788 D90 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D91 0.00596 0.00000 -0.00003 0.00001 -0.00002 0.00594 D92 -3.13166 0.00000 0.00003 0.00002 0.00006 -3.13160 D93 -3.14155 0.00000 0.00004 0.00001 0.00005 -3.14149 D94 0.00327 0.00000 0.00003 0.00000 0.00003 0.00330 D95 -0.00393 0.00000 -0.00002 0.00000 -0.00003 -0.00396 D96 3.14089 0.00000 -0.00004 -0.00001 -0.00005 3.14083 D97 -0.00005 0.00000 0.00003 -0.00001 0.00003 -0.00002 D98 -3.13494 0.00000 -0.00006 0.00000 -0.00006 -3.13501 D99 3.13832 0.00000 0.00005 0.00000 0.00005 3.13837 D100 0.00342 0.00000 -0.00005 0.00001 -0.00004 0.00338 D101 -3.10954 0.00000 -0.00019 -0.00006 -0.00026 -3.10979 D102 0.02741 0.00000 -0.00010 -0.00005 -0.00015 0.02726 D103 0.00172 0.00000 0.00007 -0.00007 0.00000 0.00172 D104 3.13866 0.00000 0.00017 -0.00006 0.00011 3.13878 D105 -0.02210 0.00000 0.00007 0.00003 0.00009 -0.02201 D106 3.10865 0.00000 0.00018 0.00007 0.00025 3.10890 D107 -3.13259 0.00000 -0.00021 0.00003 -0.00018 -3.13277 D108 -0.00184 0.00000 -0.00010 0.00008 -0.00002 -0.00186 D109 3.13907 0.00000 0.00005 0.00003 0.00008 3.13915 D110 -0.00046 0.00000 -0.00002 0.00002 0.00000 -0.00046 D111 0.00216 0.00000 -0.00005 0.00002 -0.00003 0.00213 D112 -3.13737 0.00000 -0.00012 0.00000 -0.00011 -3.13748 D113 -3.14031 0.00000 -0.00008 0.00002 -0.00006 -3.14038 D114 0.00070 0.00000 -0.00001 -0.00001 -0.00002 0.00068 D115 -0.00079 0.00000 -0.00002 0.00004 0.00001 -0.00078 D116 3.14022 0.00000 0.00006 0.00000 0.00006 3.14028 D117 0.00070 0.00000 0.00000 -0.00003 -0.00003 0.00067 D118 3.14109 0.00000 0.00007 -0.00002 0.00005 3.14114 D119 -3.14030 0.00000 -0.00008 0.00000 -0.00008 -3.14038 D120 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00009 D121 3.13157 0.00000 0.00017 0.00002 0.00019 3.13176 D122 0.00063 0.00000 0.00006 -0.00003 0.00003 0.00067 D123 -0.00884 0.00000 0.00010 0.00001 0.00011 -0.00873 D124 -3.13978 0.00000 -0.00001 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003731 0.000006 NO RMS Displacement 0.000702 0.000004 NO Predicted change in Energy=-4.684505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993096 7.927887 6.677729 2 9 0 -2.005657 10.813204 2.835648 3 9 0 2.413185 9.467367 0.000935 4 8 0 1.072844 8.393218 4.472628 5 7 0 1.116839 11.170443 5.083988 6 7 0 2.152721 10.907476 5.912649 7 7 0 2.697181 12.553642 4.461223 8 7 0 -0.511681 7.358227 6.486310 9 7 0 3.790056 4.281106 11.977673 10 6 0 3.071219 11.761459 5.500726 11 6 0 1.461519 12.147281 4.227471 12 6 0 -0.104930 10.396264 5.145757 13 6 0 -0.064411 9.169003 4.194093 14 6 0 -1.365356 8.319807 4.372528 15 6 0 -1.374168 7.104589 3.433892 16 6 0 -1.499804 7.859580 5.800680 17 6 0 -2.209382 7.235560 8.040794 18 6 0 -0.891115 7.006943 7.765387 19 6 0 2.998020 4.743632 11.267699 20 6 0 0.109566 6.428608 8.681243 21 6 0 -0.108115 6.398501 10.064153 22 6 0 0.833184 5.843539 10.916135 23 6 0 2.017532 5.315582 10.389108 24 6 0 2.250896 5.347849 9.009918 25 6 0 1.300128 5.901646 8.166911 26 6 0 0.063149 9.652129 2.751958 27 6 0 1.188627 9.324473 1.997984 28 6 0 1.314337 9.798361 0.702340 29 6 0 0.354558 10.599271 0.106190 30 6 0 -0.773921 10.932338 0.847013 31 6 0 -0.898042 10.457895 2.141546 32 1 0 4.042893 11.819143 5.970581 33 1 0 0.790659 12.526907 3.470334 34 1 0 0.903031 7.945089 5.320997 35 1 0 -2.219728 8.957641 4.136105 36 1 0 -2.757880 7.021845 8.946004 37 1 0 -1.011023 6.825999 10.485943 38 1 0 0.658875 5.825719 11.985737 39 1 0 3.169304 4.938880 8.604592 40 1 0 1.474596 5.922891 7.097689 41 1 0 1.961478 8.703999 2.431166 42 1 0 0.487333 10.952499 -0.909111 43 1 0 -1.556849 11.555919 0.432417 44 1 0 -0.946547 11.044961 4.901325 45 1 0 -0.209910 10.061781 6.178175 46 1 0 -0.495157 6.482421 3.615047 47 1 0 -2.270915 6.503473 3.600335 48 1 0 -1.365405 7.426960 2.390312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905271 0.000000 3 F 8.727969 5.419690 0.000000 4 O 4.648749 4.244196 4.790235 0.000000 5 N 5.472270 3.864276 5.515289 2.844060 0.000000 6 N 5.995225 5.173869 6.090165 3.092133 1.352362 7 N 7.660924 5.271461 5.431383 4.466288 2.190561 8 N 2.553150 5.243678 7.420471 2.763483 4.376251 9 N 9.348773 12.642595 13.123846 8.978775 10.106035 10 C 7.270318 5.811755 5.995296 4.049141 2.083884 11 C 6.606864 3.967145 5.094233 3.782084 1.344113 12 C 4.096501 3.020464 5.802839 2.419183 1.447718 13 C 4.035593 2.883956 4.879557 1.404554 2.488580 14 C 2.849051 2.998169 5.891103 2.441358 3.846244 15 C 3.717691 3.809265 5.631336 2.954217 5.045701 16 C 1.733148 4.215590 7.178684 2.943978 4.280453 17 C 1.717984 6.319382 9.538785 4.984475 5.940518 18 C 2.539579 6.327096 8.789698 4.076904 5.343829 19 C 8.191506 11.531521 12.230932 7.949766 9.114880 20 C 3.986027 7.607222 9.480952 4.743420 6.036542 21 C 4.704254 8.679951 10.818653 6.052992 7.005283 22 C 6.078570 9.902064 11.609054 6.933764 7.903816 23 C 6.760537 10.171758 11.194105 6.735653 7.952040 24 C 6.292468 9.279546 9.907500 5.590088 7.113482 25 C 4.975448 7.967056 8.979778 4.461761 6.107227 26 C 5.265484 2.373828 3.622835 2.359035 2.975552 27 C 6.429407 3.622355 2.346948 2.646602 3.596690 28 C 7.599863 4.074711 1.344988 4.030858 4.595700 29 C 7.843992 3.614737 2.351644 4.944531 5.068115 30 C 6.924501 2.342229 3.608272 4.796118 4.645818 31 C 5.600638 1.354560 4.065413 3.685271 3.636680 32 H 8.071373 6.886557 6.619930 4.775146 3.125484 33 H 6.764256 3.340506 4.902051 4.262817 2.133136 34 H 4.125630 4.781580 5.735935 0.974365 3.241111 35 H 2.849271 2.275990 6.230838 3.357507 4.114323 36 H 2.453836 7.230263 10.617662 6.047000 6.865820 37 H 4.432298 8.684130 11.341844 6.554284 7.251421 38 H 6.777238 10.756341 12.648110 7.950486 8.741278 39 H 7.114923 9.724640 9.752016 5.779336 7.445780 40 H 4.914941 7.361543 7.988002 3.626964 5.632032 41 H 6.571412 4.511154 2.587043 2.248071 3.719440 42 H 8.878164 4.500847 2.596672 5.987976 6.030010 43 H 7.364058 2.555107 4.506595 5.765524 5.379062 44 H 4.130390 2.332905 6.147392 3.360575 2.075252 45 H 3.542482 3.868053 6.737377 2.708958 2.046128 46 H 4.208217 4.652393 5.516354 2.616337 5.170481 47 H 3.467111 4.385076 6.609170 3.938623 5.954721 48 H 4.613270 3.474895 4.914277 3.348843 5.237470 6 7 8 9 10 6 N 0.000000 7 N 2.261181 0.000000 8 N 4.474963 6.433515 0.000000 9 N 9.130945 11.230594 7.624217 0.000000 10 C 1.320078 1.359421 5.761684 9.920849 0.000000 11 C 2.203339 1.321601 5.650744 11.285585 2.088341 12 C 2.438534 3.602040 3.345474 9.961985 3.475296 13 C 3.300212 4.376475 2.955202 9.966573 4.273207 14 C 4.630861 5.868342 2.474161 10.036315 5.727216 15 C 5.748489 6.879205 3.182054 10.374847 6.761634 16 C 4.758481 6.437628 1.303008 8.885006 6.017382 17 C 6.086042 8.072775 2.305137 7.760224 7.404084 18 C 5.283155 7.386422 1.379640 6.861990 6.590462 19 C 8.208780 10.364115 6.481959 1.159876 9.083680 20 C 5.647995 7.875300 2.463304 5.387413 6.879416 21 C 6.532781 8.783409 3.726245 4.831216 7.726212 22 C 7.240132 9.495571 4.870965 3.508724 8.328099 23 C 7.164233 9.380365 5.079483 2.595288 8.158178 24 C 6.364917 8.533069 4.247594 3.509205 7.356749 25 C 5.555802 7.741636 2.868571 4.831956 6.677028 26 C 3.991513 4.275336 4.420159 11.307146 4.588408 27 C 4.331279 4.332530 5.186737 11.480295 4.663931 28 C 5.392619 4.861382 6.537805 12.794624 5.474020 29 C 6.086324 5.317308 7.208375 13.879984 6.150768 30 C 5.850343 5.266848 6.681670 13.746285 6.093405 31 C 4.871396 4.764314 5.351092 12.525190 5.360821 32 H 2.099343 2.151415 6.396084 9.642152 1.080852 33 H 3.231513 2.148815 6.124333 12.221474 3.147913 34 H 3.269176 5.019656 1.924518 8.128408 4.392952 35 H 5.106493 6.100240 3.316476 10.930584 6.141474 36 H 6.957972 8.970604 3.347934 7.718687 8.265124 37 H 6.898025 9.102413 4.065670 5.634899 8.116394 38 H 8.058426 10.297473 5.827734 3.491444 9.116346 39 H 6.626019 8.681878 4.887740 3.492231 7.496078 40 H 5.168197 7.239650 2.525722 5.645445 6.260062 41 H 4.124635 4.413859 4.936781 10.679021 4.472336 42 H 7.022247 6.023917 8.283059 14.882361 6.958225 43 H 6.649386 5.943358 7.440606 14.656235 6.866514 44 H 3.262996 3.968194 4.036495 10.874734 4.124936 45 H 2.523436 4.196245 2.737740 9.113183 3.756814 46 H 5.645471 6.911351 3.001909 9.651028 6.644025 47 H 6.656619 7.875763 3.486310 10.576109 7.732806 48 H 6.074377 6.861206 4.184587 11.331049 6.938746 11 12 13 14 15 11 C 0.000000 12 C 2.522513 0.000000 13 C 3.346598 1.553537 0.000000 14 C 4.760444 2.549163 1.563787 0.000000 15 C 5.839489 3.921296 2.560306 1.535535 0.000000 16 C 5.443235 2.968057 2.521123 1.506487 2.487464 17 C 7.220939 4.774936 4.810012 3.917160 4.683832 18 C 6.668943 4.355231 4.255829 3.668788 4.359440 19 C 10.331489 8.891498 8.888099 8.909067 9.276782 20 C 7.373403 5.318643 5.260660 4.931232 5.494825 21 C 8.341408 6.338197 6.491163 6.137318 6.786885 22 C 9.212503 7.409766 7.553162 7.333777 7.902317 23 C 9.216671 7.603348 7.586933 7.527850 7.942241 24 C 8.350281 6.779982 6.569174 6.589022 6.878902 25 C 7.386013 5.594922 5.321736 5.229689 5.567800 26 C 3.218441 2.512421 1.526249 2.538101 3.003476 27 C 3.607399 3.567983 2.533213 3.629138 3.682069 28 C 4.238589 4.702739 3.806491 4.778824 4.684638 29 C 4.539455 5.064541 4.351109 5.133781 5.125904 30 C 4.230931 4.383391 3.849116 4.427682 4.658744 31 C 3.573883 3.107750 2.563032 3.125233 3.625122 32 H 3.132027 4.461990 5.200875 6.636888 7.616190 33 H 1.080475 2.854603 3.539843 4.812696 5.838607 34 H 4.377914 2.656116 1.924532 2.487084 3.074612 35 H 4.871728 2.749800 2.166432 1.092099 2.154502 36 H 8.144813 5.732951 5.869048 4.953838 5.683739 37 H 8.578927 6.487325 6.780349 6.303242 7.066888 38 H 10.039775 8.261877 8.509431 8.263107 8.882726 39 H 8.604462 7.243424 6.913997 7.064289 7.215925 40 H 6.854295 5.129913 4.619162 4.608367 4.789079 41 H 3.915720 3.808255 2.725503 3.870958 3.832767 42 H 5.362930 6.109140 5.433964 6.185405 6.093707 43 H 4.884945 5.066403 4.698398 5.102310 5.371830 44 H 2.732759 1.090355 2.190333 2.807400 4.226434 45 H 3.308811 1.090315 2.180552 2.762226 4.198996 46 H 6.024474 4.220606 2.781827 2.169565 1.092049 47 H 6.795361 4.715255 3.510876 2.171494 1.092336 48 H 5.800697 4.242410 2.825053 2.174019 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431258 0.000000 18 C 2.226559 1.365996 0.000000 19 C 7.734847 6.613597 5.702117 0.000000 20 C 3.596581 2.537492 1.474661 4.227537 0.000000 21 C 4.716858 3.034794 2.503521 3.719568 1.400262 22 C 5.972867 4.411635 3.775438 2.453550 2.420883 23 C 6.316427 5.202663 4.266713 1.435412 2.792125 24 C 5.538570 4.939306 3.764796 2.453742 2.421025 25 C 4.155980 3.756581 2.486855 3.720044 1.399880 26 C 3.866621 6.243076 5.748225 10.257908 6.749049 27 C 4.882015 7.240551 6.554327 10.496934 7.363175 28 C 6.137697 8.534486 7.908391 11.832662 8.744689 29 C 6.585726 8.991456 8.551013 12.878497 9.538657 30 C 5.874314 8.214451 7.955272 12.693239 9.079608 31 C 4.527982 6.848663 6.598235 11.450711 7.747132 32 H 6.813846 8.024086 7.122010 8.900230 7.202542 33 H 5.697427 7.608397 7.193458 11.236135 8.050261 34 H 2.451739 4.193786 3.173975 7.071179 3.771014 35 H 2.120103 4.267583 4.329217 9.789914 5.699113 36 H 3.489645 1.079782 2.208822 6.611423 2.940115 37 H 4.822747 2.753645 2.729203 4.584738 2.161153 38 H 6.859404 5.077119 4.648561 2.675461 3.403660 39 H 6.180047 5.875617 4.633373 2.675743 3.403992 40 H 3.778896 4.022965 2.686555 4.593523 2.150976 41 H 4.903788 7.142851 6.282611 9.738750 6.904378 42 H 7.650892 10.059260 9.628834 13.897061 10.610522 43 H 6.518008 8.773751 8.654989 13.585192 9.854409 44 H 3.355828 5.095346 4.950910 9.787598 6.059197 45 H 2.579926 3.931255 3.509318 8.029744 4.423501 46 H 2.771800 4.805520 4.202050 8.590039 5.102443 47 H 2.697250 4.500824 4.416445 9.468220 5.611409 48 H 3.440325 5.716370 5.412282 10.249280 6.538200 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407630 1.399705 0.000000 24 C 2.789304 2.426784 1.399165 0.000000 25 C 2.414444 2.789202 2.407550 1.386114 0.000000 26 C 8.005225 9.041687 8.997295 7.904122 6.702086 27 C 8.677899 9.580014 9.336447 8.130755 7.055765 28 C 10.061111 10.963290 10.696880 9.471011 8.420475 29 C 10.817651 11.819517 11.679951 10.509515 9.377473 30 C 10.293427 11.395871 11.418920 10.342585 9.120879 31 C 8.937023 10.063938 10.147228 9.121564 7.867425 32 H 7.960626 8.394557 8.119223 7.370650 6.882107 33 H 9.046746 10.005457 10.068657 9.184670 8.137043 34 H 5.090371 5.977204 5.817402 4.708560 3.525985 35 H 6.793369 8.061434 8.385643 7.534662 6.162458 36 H 2.942800 4.262108 5.272423 5.281495 4.281269 37 H 1.084391 2.133399 3.385687 3.873460 3.402023 38 H 2.146821 1.083859 2.157640 3.408576 3.873036 39 H 3.873278 3.408679 2.157077 1.083982 2.147627 40 H 3.395745 3.872755 3.390728 2.142413 1.083570 41 H 8.237781 9.024965 8.649471 7.391042 6.417892 42 H 11.895629 12.886331 12.718730 11.528634 10.418537 43 H 11.021258 12.175874 12.282251 11.252226 9.997775 44 H 6.996239 8.148631 8.469198 7.717595 6.493480 45 H 5.341424 6.428832 6.724571 6.024575 4.852011 46 H 6.461255 7.448393 7.318676 6.158953 4.927455 47 H 6.816866 7.974452 8.117222 7.144637 5.828221 48 H 7.843873 8.945987 8.937725 7.824291 6.542228 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405782 1.385303 0.000000 29 C 2.825258 2.428923 1.384929 0.000000 30 C 2.443038 2.785958 2.380684 1.390402 0.000000 31 C 1.394901 2.378959 2.720463 2.394090 1.384311 32 H 5.558223 5.491059 6.267610 7.034414 7.087952 33 H 3.051178 3.547080 3.921861 3.901721 3.445631 34 H 3.196772 3.609249 4.993574 5.877050 5.634923 35 H 2.758570 4.040175 4.998717 5.055899 4.099746 36 H 7.296767 8.315768 9.604686 10.031329 9.209870 37 H 8.303938 9.117362 10.486235 11.128417 10.479848 38 H 10.012941 10.596090 11.980257 12.806368 12.337003 39 H 8.131189 8.173357 9.460499 10.591773 10.566484 40 H 5.897863 6.136736 7.479668 8.485522 8.319936 41 H 2.146045 1.081634 2.145986 3.402905 3.867485 42 H 3.908237 3.404921 2.147731 1.083160 2.162207 43 H 3.410144 3.868849 3.377215 2.162193 1.083384 44 H 2.753044 3.993550 4.929207 4.988470 4.059548 45 H 3.461408 4.469175 5.690122 6.121807 5.431139 46 H 3.332218 3.677945 4.770072 5.475633 5.247998 47 H 4.010190 4.742783 5.666452 5.989801 5.425552 48 H 2.668882 3.205863 3.956489 4.270719 3.875474 31 32 33 34 35 31 C 0.000000 32 H 6.397448 0.000000 33 H 2.982985 4.162834 0.000000 34 H 4.434745 5.028816 4.942736 0.000000 35 H 2.824161 7.125582 4.716496 3.490108 0.000000 36 H 7.846406 8.838423 8.537025 5.234055 5.212681 37 H 9.101231 8.417960 9.217656 5.620732 6.806270 38 H 10.990412 9.140832 10.836760 6.997864 8.928159 39 H 9.421984 7.418840 9.465554 4.995526 8.072142 40 H 7.124537 6.529342 7.565613 2.751837 5.623942 41 H 3.367029 5.154015 4.131019 3.169760 4.522570 42 H 3.386798 7.792512 4.663722 6.930481 6.063155 43 H 2.135604 7.880206 3.960120 6.556471 4.572501 44 H 2.821947 5.161121 2.694770 3.634043 2.561924 45 H 4.113977 4.606272 3.796101 2.540429 3.070594 46 H 4.258863 7.390740 6.181430 2.646619 3.061432 47 H 4.432865 8.587117 6.758097 3.887527 2.512491 48 H 3.076829 7.833216 5.641322 3.742082 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.336938 0.000000 38 H 4.727041 2.457336 0.000000 39 H 6.291806 4.957401 4.303589 0.000000 40 H 4.747402 4.298159 4.956597 2.472057 0.000000 41 H 8.218583 8.788748 10.063355 7.331177 5.454178 42 H 11.095258 12.211484 13.877695 11.570096 9.506866 43 H 9.720158 11.124004 13.085252 11.528494 9.238318 44 H 5.985467 6.999411 8.944650 8.242490 6.076311 45 H 4.836760 5.446920 7.240634 6.599295 4.562180 46 H 5.816356 6.898795 8.475347 6.380153 4.040025 47 H 5.392775 7.007350 8.908310 7.555562 5.157268 48 H 6.714180 8.125638 9.936492 8.085259 5.699758 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950461 2.518431 0.000000 44 H 4.476427 5.985460 4.539238 0.000000 45 H 4.538566 7.176988 6.087728 1.771898 0.000000 46 H 3.517391 6.435440 6.082492 4.761831 4.411668 47 H 4.911457 6.909186 6.006064 4.906285 4.853304 48 H 3.563796 5.171871 4.573653 4.423863 4.756613 46 47 48 46 H 0.000000 47 H 1.775943 0.000000 48 H 1.774672 1.771139 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318684 0.0729726 0.0655541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4887350535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4462780593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000533 -0.000017 0.000042 Rot= 1.000000 0.000001 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3518 3339. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3663 3573. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775719 A.U. after 7 cycles NFock= 7 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 -0.000004319 0.000000432 0.000006133 2 9 0.000004539 -0.000004046 -0.000002734 3 9 0.000004477 -0.000002186 -0.000003177 4 8 0.000012141 -0.000011223 -0.000008072 5 7 0.000012423 0.000044176 0.000008162 6 7 0.000008407 -0.000017478 0.000011901 7 7 0.000005379 0.000018472 -0.000011063 8 7 -0.000011166 -0.000006541 0.000004041 9 7 0.000010247 0.000001287 0.000001928 10 6 -0.000020189 -0.000015851 -0.000000043 11 6 0.000019927 -0.000014256 -0.000011219 12 6 -0.000014644 -0.000009556 0.000002361 13 6 -0.000000341 0.000015143 -0.000007499 14 6 -0.000020477 -0.000010857 -0.000002926 15 6 0.000006641 0.000008018 0.000001517 16 6 0.000022849 0.000000677 0.000001060 17 6 -0.000001753 0.000001619 -0.000003101 18 6 -0.000005736 0.000002680 0.000004950 19 6 -0.000018092 -0.000012143 -0.000007236 20 6 -0.000002754 -0.000000597 0.000000122 21 6 -0.000002120 -0.000000246 0.000006180 22 6 -0.000000210 -0.000000300 0.000006058 23 6 0.000002070 0.000006517 -0.000006279 24 6 0.000008842 -0.000004259 -0.000003850 25 6 0.000003338 -0.000003398 -0.000001017 26 6 -0.000005381 0.000001323 0.000012621 27 6 -0.000001381 -0.000000889 -0.000001985 28 6 -0.000002272 -0.000003797 0.000006319 29 6 -0.000006099 0.000006185 0.000002919 30 6 0.000000336 0.000003158 -0.000004289 31 6 -0.000002128 -0.000011468 0.000010059 32 1 0.000000423 -0.000000753 -0.000002273 33 1 -0.000001072 0.000002593 0.000005719 34 1 0.000004229 0.000010051 -0.000008649 35 1 -0.000001906 -0.000000480 -0.000000008 36 1 0.000000306 0.000003371 0.000002374 37 1 0.000001906 -0.000001741 0.000001909 38 1 -0.000002392 0.000000385 -0.000000933 39 1 -0.000001908 -0.000001579 -0.000004666 40 1 0.000000708 -0.000001973 -0.000000126 41 1 0.000000838 -0.000002413 -0.000002448 42 1 -0.000002659 0.000001582 -0.000000619 43 1 0.000002010 0.000001734 -0.000000475 44 1 0.000005256 0.000003314 0.000006867 45 1 0.000005876 -0.000001655 -0.000006778 46 1 -0.000007197 0.000000068 -0.000000508 47 1 -0.000003432 0.000003627 0.000000513 48 1 -0.000003537 0.000003276 -0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044176 RMS 0.000008014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000036298 RMS 0.000006491 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 39 38 40 41 42 43 44 DE= -1.09D-08 DEPred=-4.68D-08 R= 2.33D-01 Trust test= 2.33D-01 RLast= 3.20D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00302 0.00421 0.00570 Eigenvalues --- 0.00765 0.00886 0.01007 0.01452 0.01599 Eigenvalues --- 0.01704 0.01870 0.02003 0.02041 0.02119 Eigenvalues --- 0.02160 0.02163 0.02170 0.02196 0.02206 Eigenvalues --- 0.02216 0.02232 0.02238 0.02245 0.02262 Eigenvalues --- 0.02274 0.02325 0.02375 0.02430 0.02510 Eigenvalues --- 0.02667 0.02763 0.03219 0.04159 0.04758 Eigenvalues --- 0.04974 0.05100 0.05318 0.05464 0.05560 Eigenvalues --- 0.05689 0.06045 0.06198 0.06741 0.07096 Eigenvalues --- 0.07728 0.08378 0.08457 0.09249 0.11651 Eigenvalues --- 0.12684 0.13918 0.15365 0.15706 0.15935 Eigenvalues --- 0.15960 0.15984 0.15998 0.16006 0.16010 Eigenvalues --- 0.16027 0.16038 0.16192 0.16346 0.17666 Eigenvalues --- 0.18849 0.19740 0.20340 0.21966 0.22230 Eigenvalues --- 0.22576 0.22773 0.23206 0.23855 0.24004 Eigenvalues --- 0.24196 0.24359 0.24429 0.24834 0.25075 Eigenvalues --- 0.25176 0.25329 0.26047 0.26341 0.27207 Eigenvalues --- 0.28599 0.29288 0.29778 0.30423 0.32574 Eigenvalues --- 0.32850 0.33605 0.33788 0.34261 0.34531 Eigenvalues --- 0.34626 0.34771 0.34875 0.35071 0.35248 Eigenvalues --- 0.35402 0.35498 0.35554 0.35582 0.35639 Eigenvalues --- 0.35671 0.36038 0.36178 0.36280 0.36874 Eigenvalues --- 0.37423 0.39171 0.41058 0.41789 0.42662 Eigenvalues --- 0.43090 0.43952 0.45586 0.45891 0.46208 Eigenvalues --- 0.46716 0.47132 0.47620 0.47909 0.48074 Eigenvalues --- 0.48195 0.49537 0.50246 0.51389 0.51892 Eigenvalues --- 0.53385 0.54232 0.55075 0.56560 0.59841 Eigenvalues --- 0.64661 0.68042 1.26982 Eigenvalue 1 is 1.19D-07 Eigenvector: D65 D63 D67 D73 D75 1 0.33364 0.32841 0.32466 -0.30807 -0.30765 D74 D76 D66 D64 D68 1 -0.29159 -0.29117 0.23684 0.23161 0.22786 Eigenvalue 2 is 2.52D-05 Eigenvector: D6 D5 D7 D19 D18 1 -0.38286 -0.38098 -0.37678 -0.27287 -0.27126 D17 D13 D52 D64 D53 1 -0.25057 0.13521 0.12385 0.11653 0.10838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.06839299D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02279 0.01394 0.01018 0.95308 0.00002 Iteration 1 RMS(Cart)= 0.00081252 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27518 0.00001 0.00006 0.00009 0.00015 3.27533 R2 3.24652 -0.00001 -0.00003 0.00000 -0.00003 3.24649 R3 2.55975 -0.00001 -0.00002 0.00003 0.00000 2.55975 R4 2.54166 0.00001 0.00001 -0.00008 -0.00006 2.54160 R5 2.65422 0.00001 0.00004 -0.00007 -0.00003 2.65419 R6 1.84128 -0.00001 -0.00005 -0.00006 -0.00010 1.84118 R7 2.55559 0.00000 0.00003 -0.00002 0.00000 2.55559 R8 2.54000 0.00000 0.00000 0.00005 0.00005 2.54005 R9 2.73579 0.00002 0.00006 -0.00006 0.00001 2.73580 R10 2.49459 -0.00001 -0.00002 -0.00001 -0.00003 2.49455 R11 2.56893 0.00001 0.00003 0.00002 0.00005 2.56898 R12 2.49746 -0.00001 0.00000 -0.00004 -0.00004 2.49742 R13 2.46233 0.00000 -0.00002 -0.00002 -0.00004 2.46229 R14 2.60714 0.00001 0.00002 0.00001 0.00003 2.60718 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 -0.00001 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93576 0.00001 0.00002 0.00006 0.00008 2.93584 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06040 -0.00001 -0.00002 -0.00001 -0.00002 2.06037 R21 2.95513 0.00002 0.00006 0.00003 0.00009 2.95522 R22 2.88419 -0.00002 -0.00006 0.00003 -0.00003 2.88416 R23 2.90174 -0.00001 -0.00003 -0.00001 -0.00005 2.90170 R24 2.84685 0.00001 0.00001 0.00000 0.00000 2.84685 R25 2.06377 0.00000 -0.00001 -0.00001 -0.00002 2.06375 R26 2.06367 0.00000 -0.00001 -0.00001 -0.00002 2.06365 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00001 0.00001 0.00002 2.06412 R29 2.58136 0.00000 0.00000 -0.00001 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04050 R31 2.78671 0.00000 0.00001 -0.00002 0.00000 2.78670 R32 2.71254 0.00000 -0.00001 -0.00001 -0.00002 2.71251 R33 2.64611 0.00001 0.00002 0.00002 0.00003 2.64614 R34 2.64539 0.00001 0.00002 0.00002 0.00004 2.64543 R35 2.61841 0.00000 -0.00001 -0.00002 -0.00003 2.61838 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00001 0.00001 0.00004 0.00005 2.64511 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04820 R39 2.64404 0.00000 0.00000 0.00002 0.00002 2.64406 R40 2.61938 0.00000 0.00000 -0.00002 -0.00003 2.61935 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 2.63380 0.00000 0.00002 0.00001 0.00002 2.63383 R44 2.63598 -0.00001 -0.00002 -0.00001 -0.00003 2.63595 R45 2.61784 0.00000 -0.00001 0.00003 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04400 R47 2.61714 0.00001 0.00002 0.00002 0.00004 2.61718 R48 2.62748 0.00000 -0.00001 -0.00002 -0.00003 2.62745 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61597 0.00000 0.00002 -0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 -0.00001 2.04729 A1 1.56336 0.00001 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-3.14038 0.00000 0.00000 -0.00002 -0.00002 -3.14040 D120 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D121 3.13176 0.00000 -0.00002 0.00000 -0.00002 3.13173 D122 0.00067 0.00000 0.00003 0.00006 0.00009 0.00075 D123 -0.00873 0.00000 -0.00001 -0.00002 -0.00003 -0.00876 D124 -3.13982 0.00000 0.00004 0.00005 0.00008 -3.13974 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004165 0.000006 NO RMS Displacement 0.000813 0.000004 NO Predicted change in Energy=-3.355316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993222 7.927402 6.677406 2 9 0 -2.006014 10.813125 2.835841 3 9 0 2.412758 9.468177 0.000624 4 8 0 1.072567 8.392786 4.471986 5 7 0 1.117040 11.169787 5.084341 6 7 0 2.152524 10.906324 5.913343 7 7 0 2.698428 12.551851 4.461673 8 7 0 -0.511650 7.358081 6.486151 9 7 0 3.790485 4.282784 11.978035 10 6 0 3.071627 11.759675 5.501516 11 6 0 1.462658 12.146099 4.227561 12 6 0 -0.104922 10.395880 5.145814 13 6 0 -0.064613 9.168795 4.193845 14 6 0 -1.365567 8.319522 4.372278 15 6 0 -1.374344 7.104526 3.433393 16 6 0 -1.499791 7.859209 5.800425 17 6 0 -2.209492 7.235312 8.040560 18 6 0 -0.891172 7.006897 7.765249 19 6 0 2.998251 4.744871 11.267990 20 6 0 0.109547 6.428845 8.681238 21 6 0 -0.108394 6.398485 10.064119 22 6 0 0.832979 5.843829 10.916194 23 6 0 2.017682 5.316481 10.389288 24 6 0 2.251330 5.349025 9.010143 25 6 0 1.300461 5.902481 8.167048 26 6 0 0.062857 9.652224 2.751821 27 6 0 1.188307 9.324759 1.997698 28 6 0 1.313974 9.798969 0.702161 29 6 0 0.354138 10.600061 0.106298 30 6 0 -0.774335 10.932867 0.847218 31 6 0 -0.898403 10.458033 2.141618 32 1 0 4.043166 11.816939 5.971691 33 1 0 0.792197 12.525945 3.470178 34 1 0 0.903252 7.945241 5.320701 35 1 0 -2.220043 8.957275 4.136052 36 1 0 -2.757988 7.021598 8.945775 37 1 0 -1.011574 6.825505 10.485813 38 1 0 0.658448 5.825786 11.985759 39 1 0 3.170006 4.940545 8.604918 40 1 0 1.475136 5.923985 7.097866 41 1 0 1.961193 8.704185 2.430680 42 1 0 0.486883 10.953572 -0.908915 43 1 0 -1.557289 11.556533 0.432805 44 1 0 -0.946475 11.044751 4.901647 45 1 0 -0.209913 10.061106 6.178123 46 1 0 -0.495416 6.482250 3.614499 47 1 0 -2.271169 6.503475 3.599611 48 1 0 -1.365468 7.427153 2.389881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905058 0.000000 3 F 8.728002 5.419675 0.000000 4 O 4.648774 4.244133 4.790162 0.000000 5 N 5.472218 3.864767 5.515301 2.844062 0.000000 6 N 5.994704 5.174277 6.090668 3.092198 1.352362 7 N 7.660933 5.272406 5.430618 4.465575 2.190572 8 N 2.553214 5.243588 7.420696 2.763552 4.375707 9 N 9.348721 12.642169 13.124206 8.978862 10.104510 10 C 7.269899 5.812419 5.995405 4.048718 2.083846 11 C 6.607118 3.968046 5.093226 3.781437 1.344139 12 C 4.096516 3.020632 5.802785 2.419278 1.447722 13 C 4.035577 2.883927 4.879559 1.404539 2.488625 14 C 2.848971 2.998144 5.891222 2.441271 3.846346 15 C 3.717729 3.809170 5.631419 2.953923 5.045688 16 C 1.733229 4.215524 7.178754 2.943888 4.280246 17 C 1.717967 6.319117 9.538943 4.984614 5.940129 18 C 2.539557 6.326872 8.789952 4.077075 5.343205 19 C 8.191442 11.531154 12.231351 7.949919 9.113507 20 C 3.986000 7.606982 9.481318 4.743657 6.035664 21 C 4.704216 8.679747 10.819110 6.053417 7.004655 22 C 6.078521 9.901812 11.609533 6.934147 7.902975 23 C 6.760483 10.171420 11.194508 6.735826 7.950774 24 C 6.292457 9.279190 9.907820 5.590066 7.111948 25 C 4.975445 7.966741 8.980082 4.461730 6.105836 26 C 5.265439 2.373811 3.622843 2.358954 2.975727 27 C 6.429421 3.622347 2.346946 2.646520 3.596745 28 C 7.599885 4.074729 1.344955 4.030783 4.595806 29 C 7.843940 3.614709 2.351647 4.944435 5.068286 30 C 6.924404 2.342220 3.608268 4.796040 4.646143 31 C 5.600512 1.354561 4.065397 3.685184 3.637063 32 H 8.070767 6.887218 6.620314 4.774767 3.125445 33 H 6.764785 3.341574 4.900405 4.262069 2.133123 34 H 4.125951 4.781539 5.735953 0.974311 3.240257 35 H 2.849021 2.276079 6.231021 3.357496 4.114679 36 H 2.453837 7.229968 10.617819 6.047156 6.865419 37 H 4.432276 8.684013 11.342351 6.554855 7.251184 38 H 6.777175 10.756110 12.648639 7.950960 8.740607 39 H 7.114913 9.724228 9.752269 5.779130 7.443963 40 H 4.914946 7.361178 7.988195 3.626608 5.630359 41 H 6.571476 4.511154 2.587038 2.248011 3.719369 42 H 8.878125 4.500829 2.596662 5.987884 6.030172 43 H 7.363935 2.555111 4.506582 5.765450 5.379442 44 H 4.130419 2.333201 6.147361 3.360663 2.075357 45 H 3.542426 3.868120 6.737318 2.709049 2.046054 46 H 4.208194 4.652385 5.516640 2.616104 5.170440 47 H 3.467240 4.384830 6.609185 3.938414 5.954734 48 H 4.613317 3.474764 4.914195 3.348375 5.237391 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.473921 6.432602 0.000000 9 N 9.128783 11.227901 7.624080 0.000000 10 C 1.320061 1.359446 5.760506 9.917962 0.000000 11 C 2.203365 1.321579 5.650154 11.283632 2.088316 12 C 2.438384 3.602087 3.345170 9.961093 3.475187 13 C 3.300209 4.376208 2.955198 9.966368 4.273016 14 C 4.630701 5.868276 2.474268 10.036317 5.727000 15 C 5.748271 6.878821 3.182430 10.375383 6.761228 16 C 4.757843 6.437251 1.302986 8.884857 6.016714 17 C 6.085111 8.072280 2.305195 7.760210 7.403164 18 C 5.281968 7.385484 1.379659 6.861943 6.589171 19 C 8.206766 10.361698 6.481840 1.159880 9.081029 20 C 5.646488 7.873897 2.463285 5.387369 6.877668 21 C 6.531563 8.782344 3.726297 4.831203 7.724782 22 C 7.238686 9.494120 4.870961 3.508733 8.326315 23 C 7.162305 9.378199 5.079382 2.595280 8.155726 24 C 6.362665 8.530486 4.247458 3.509166 7.353897 25 C 5.553705 7.739396 2.868437 4.831900 6.674490 26 C 3.991829 4.275239 4.420223 11.307038 4.588559 27 C 4.331667 4.331947 5.186896 11.480416 4.663952 28 C 5.393128 4.860968 6.537996 12.794794 5.474260 29 C 6.086852 5.317375 7.208506 13.880008 6.151246 30 C 5.850883 5.267398 6.681742 13.746137 6.094057 31 C 4.871861 4.764863 5.351098 12.524954 5.361373 32 H 2.099321 2.151412 6.394720 9.638646 1.080848 33 H 3.231519 2.148825 6.123964 12.219782 3.147905 34 H 3.268014 5.018112 1.924832 8.128333 4.391407 35 H 5.106555 6.100686 3.316473 10.930416 6.141638 36 H 6.957002 8.970137 3.347985 7.718691 8.264183 37 H 6.897252 9.101946 4.065815 5.634884 8.115528 38 H 8.057194 10.296278 5.827756 3.491500 9.114817 39 H 6.623471 8.678759 4.887560 3.492214 7.492752 40 H 5.165815 7.237027 2.525499 5.645390 6.257187 41 H 4.124920 4.412820 4.936982 10.679282 4.472037 42 H 7.022806 6.024006 8.283215 14.882429 6.958759 43 H 6.649946 5.944204 7.440656 14.656003 6.867311 44 H 3.262896 3.968658 4.036244 10.873742 4.125058 45 H 2.523017 4.196244 2.737201 9.112144 3.756520 46 H 5.645237 6.910745 3.002287 9.651700 6.643481 47 H 6.656388 7.875462 3.486886 10.577008 7.732423 48 H 6.074181 6.860765 4.184878 11.331530 6.938359 11 12 13 14 15 11 C 0.000000 12 C 2.522649 0.000000 13 C 3.346346 1.553579 0.000000 14 C 4.760514 2.549284 1.563836 0.000000 15 C 5.839241 3.921330 2.560252 1.535511 0.000000 16 C 5.443109 2.967976 2.521081 1.506489 2.487594 17 C 7.220767 4.774721 4.809998 3.917143 4.684075 18 C 6.668370 4.354864 4.255812 3.668827 4.359812 19 C 10.329756 8.890705 8.887956 8.909090 9.277309 20 C 7.372459 5.318139 5.260642 4.931304 5.495303 21 C 8.340784 6.337895 6.491275 6.137420 6.787315 22 C 9.211564 7.409326 7.553214 7.333859 7.902780 23 C 9.215129 7.602616 7.586817 7.527884 7.942759 24 C 8.348372 6.779064 6.568939 6.589050 6.879494 25 C 7.384350 5.594068 5.321520 5.229729 5.568391 26 C 3.218177 2.512444 1.526232 2.538182 3.003473 27 C 3.606593 3.567965 2.533218 3.629243 3.682096 28 C 4.237873 4.702725 3.806505 4.778960 4.684731 29 C 4.539147 5.064499 4.351083 5.133891 5.126010 30 C 4.231169 4.383423 3.849100 4.427774 4.658810 31 C 3.574260 3.107840 2.563002 3.125271 3.625081 32 H 3.131989 4.461851 5.200697 6.636598 7.615721 33 H 1.080477 2.854777 3.539530 4.812871 5.838410 34 H 4.376653 2.655679 1.924487 2.487394 3.075090 35 H 4.872295 2.750081 2.166555 1.092090 2.154441 36 H 8.144686 5.732735 5.869034 4.953819 5.683987 37 H 8.578826 6.487310 6.780605 6.303388 7.067254 38 H 10.039061 8.261558 8.509550 8.263198 8.883151 39 H 8.602110 7.242322 6.913640 7.064286 7.216550 40 H 6.852262 5.128834 4.618761 4.608364 4.789736 41 H 3.914599 3.808229 2.725528 3.871059 3.832773 42 H 5.362615 6.109091 5.433944 6.185531 6.093847 43 H 4.885472 5.066452 4.698383 5.102396 5.371905 44 H 2.733365 1.090350 2.190405 2.807622 4.226607 45 H 3.308985 1.090302 2.180525 2.762196 4.198905 46 H 6.024042 4.220653 2.781862 2.169553 1.092036 47 H 6.795218 4.715315 3.510832 2.171441 1.092331 48 H 5.800328 4.242344 2.824858 2.173987 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431281 0.000000 18 C 2.226519 1.365994 0.000000 19 C 7.734710 6.613561 5.702066 0.000000 20 C 3.596525 2.537480 1.474659 4.227489 0.000000 21 C 4.716862 3.034746 2.503539 3.719541 1.400278 22 C 5.972827 4.411590 3.775430 2.453542 2.420872 23 C 6.316307 5.202638 4.266675 1.435399 2.792090 24 C 5.538431 4.939343 3.764786 2.453725 2.421038 25 C 4.155851 3.756622 2.486851 3.720000 1.399902 26 C 3.866621 6.243059 5.748251 10.257864 6.749099 27 C 4.882053 7.240649 6.554492 10.497122 7.363406 28 C 6.137772 8.534591 7.908575 11.832897 8.744945 29 C 6.585773 8.991454 8.551092 12.878586 9.538788 30 C 5.874345 8.214363 7.955254 12.693156 9.079612 31 C 4.527960 6.848532 6.598153 11.450537 7.747061 32 H 6.813026 8.022920 7.120467 8.897009 7.200456 33 H 5.697516 7.608503 7.193140 11.234663 8.049584 34 H 2.451969 4.194139 3.174313 7.071184 3.771291 35 H 2.120059 4.267370 4.329082 9.789764 5.699006 36 H 3.489682 1.079785 2.208814 6.611388 2.940084 37 H 4.822837 2.753582 2.729261 4.584706 2.161189 38 H 6.859385 5.077051 4.648553 2.675490 3.403649 39 H 6.179869 5.875666 4.633359 2.675770 3.404008 40 H 3.778708 4.023026 2.686543 4.593487 2.150997 41 H 4.903832 7.143035 6.282865 9.739081 6.904726 42 H 7.650961 10.059274 9.628937 13.897193 10.610683 43 H 6.518041 8.773611 8.654920 13.585026 9.854349 44 H 3.355837 5.095077 4.950510 9.786709 6.058638 45 H 2.579688 3.930915 3.508743 8.028787 4.422778 46 H 2.771833 4.805744 4.202452 8.590699 5.103007 47 H 2.697522 4.501269 4.417055 9.469082 5.612158 48 H 3.440425 5.716585 5.412592 10.249756 6.538613 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407627 1.399730 0.000000 24 C 2.789360 2.426845 1.399176 0.000000 25 C 2.414492 2.789226 2.407520 1.386101 0.000000 26 C 8.005364 9.041788 8.997272 7.904019 6.702008 27 C 8.678229 9.580328 9.336645 8.130858 7.055880 28 C 10.061446 10.963620 10.697119 9.471178 8.420650 29 C 10.817827 11.819682 11.680047 10.509576 9.377552 30 C 10.293463 11.395878 11.418855 10.342499 9.120826 31 C 8.937006 10.063883 10.147077 9.121371 7.867265 32 H 7.958835 8.392344 8.116261 7.367277 6.879159 33 H 9.046375 10.004774 10.067386 9.183053 8.135674 34 H 5.090766 5.977492 5.817466 4.708464 3.525951 35 H 6.793265 8.061316 8.385503 7.534548 6.162357 36 H 2.942670 4.262010 5.272397 5.281563 4.281337 37 H 1.084391 2.133375 3.385684 3.873517 3.402079 38 H 2.146795 1.083862 2.157690 3.408646 3.873063 39 H 3.873340 3.408755 2.157118 1.083987 2.147615 40 H 3.395789 3.872779 3.390705 2.142396 1.083570 41 H 8.238254 9.025433 8.649807 7.391252 6.418101 42 H 11.895825 12.886523 12.718866 11.528744 10.418663 43 H 11.021206 12.175788 12.282110 11.252087 9.997677 44 H 6.995805 8.148057 8.468383 7.716670 6.492650 45 H 5.340980 6.428247 6.723656 6.023434 4.850898 46 H 6.461765 7.448957 7.319320 6.159690 4.928184 47 H 6.817514 7.975165 8.118061 7.145601 5.829169 48 H 7.844254 8.946401 8.938185 7.824813 6.542740 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405813 1.385311 0.000000 29 C 2.825250 2.428916 1.384950 0.000000 30 C 2.443042 2.785961 2.380714 1.390386 0.000000 31 C 1.394883 2.378946 2.720481 2.394068 1.384317 32 H 5.558454 5.491248 6.268066 7.035095 7.088732 33 H 3.050615 3.545799 3.920532 3.900848 3.445554 34 H 3.196748 3.609248 4.993588 5.877040 5.634914 35 H 2.758747 4.040353 4.998933 5.056093 4.099935 36 H 7.296741 8.315862 9.604782 10.031306 9.209753 37 H 8.304178 9.117775 10.486635 11.128647 10.479944 38 H 10.013090 10.596458 11.980630 12.806557 12.337028 39 H 8.130992 8.173360 9.460587 10.591779 10.566346 40 H 5.897660 6.136712 7.479740 8.485538 8.319833 41 H 2.146063 1.081637 2.145979 3.402900 3.867491 42 H 3.908235 3.404913 2.147732 1.083166 2.162198 43 H 3.410147 3.868850 3.377237 2.162174 1.083381 44 H 2.753114 3.993568 4.929228 4.988458 4.059624 45 H 3.461377 4.469136 5.690089 6.121739 5.431122 46 H 3.332359 3.678155 4.770349 5.475910 5.248203 47 H 4.010118 4.742757 5.666458 5.989782 5.425467 48 H 2.668717 3.205695 3.956427 4.270731 3.875472 31 32 33 34 35 31 C 0.000000 32 H 6.398061 0.000000 33 H 2.983196 4.162818 0.000000 34 H 4.434710 5.027215 4.941621 0.000000 35 H 2.824318 7.125660 4.717243 3.490355 0.000000 36 H 7.846254 8.837203 8.537202 5.234401 5.212453 37 H 9.101299 8.416775 9.217795 5.621276 6.806196 38 H 10.990387 9.138886 10.836288 6.998215 8.928036 39 H 9.421723 7.414923 9.463500 4.995243 8.072020 40 H 7.124301 6.526097 7.563888 2.751516 5.623837 41 H 3.367021 5.153893 4.129523 3.169772 4.522729 42 H 3.386788 7.793285 4.662835 6.930479 6.063361 43 H 2.135621 7.881127 3.960490 6.556464 4.572683 44 H 2.822110 5.161181 2.695555 3.633739 2.562356 45 H 4.113993 4.605893 3.796396 2.539919 3.070687 46 H 4.258947 7.390127 6.181021 2.647213 3.061389 47 H 4.432692 8.586646 6.758041 3.888161 2.512274 48 H 3.076689 7.832809 5.640943 3.742353 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.726891 2.457285 0.000000 39 H 6.291905 4.957463 4.303680 0.000000 40 H 4.747511 4.298214 4.956624 2.472032 0.000000 41 H 8.218773 8.789308 10.063889 7.331263 5.454208 42 H 11.095248 12.211721 13.877905 11.570163 9.506941 43 H 9.719979 11.124001 13.085171 11.528315 9.238194 44 H 5.985175 6.999228 8.944161 8.241417 6.075345 45 H 4.836444 5.446831 7.240209 6.597979 4.560820 46 H 5.816583 6.899216 8.475868 6.380944 4.040863 47 H 5.393229 7.007857 8.908951 7.556602 5.158333 48 H 6.714412 8.125966 9.936875 8.085816 5.700321 41 42 43 44 45 41 H 0.000000 42 H 4.287917 0.000000 43 H 4.950465 2.518414 0.000000 44 H 4.476433 5.985437 4.539335 0.000000 45 H 4.538530 7.176916 6.087725 1.771856 0.000000 46 H 3.517577 6.435753 6.082689 4.761997 4.411562 47 H 4.911457 6.909199 6.005971 4.906455 4.853271 48 H 3.563586 5.171934 4.573699 4.423973 4.756446 46 47 48 46 H 0.000000 47 H 1.775943 0.000000 48 H 1.774689 1.771136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318874 0.0729813 0.0655540 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5260441825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4835859723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000271 -0.000195 0.000228 Rot= 1.000000 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3670 3669. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775719 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 0.000017356 -0.000002907 -0.000010379 2 9 0.000006638 -0.000007084 -0.000000616 3 9 0.000021615 -0.000006830 -0.000013759 4 8 0.000038816 0.000024479 -0.000020802 5 7 0.000015216 0.000007521 -0.000015992 6 7 0.000007781 0.000008410 0.000007008 7 7 0.000020123 -0.000005197 0.000003105 8 7 -0.000021281 -0.000003315 0.000017006 9 7 0.000000379 -0.000002422 -0.000002031 10 6 0.000008976 0.000001439 -0.000001892 11 6 -0.000034264 -0.000012088 0.000015592 12 6 -0.000015521 -0.000021792 -0.000009918 13 6 -0.000021498 0.000016482 -0.000012784 14 6 0.000014482 0.000011790 0.000000806 15 6 -0.000005210 0.000003557 0.000002306 16 6 -0.000033502 0.000004994 -0.000005050 17 6 0.000004194 0.000002417 -0.000003484 18 6 0.000008242 -0.000008849 0.000008917 19 6 0.000002260 -0.000005971 0.000001882 20 6 0.000008077 -0.000000526 0.000001022 21 6 -0.000002723 -0.000001978 -0.000014118 22 6 0.000019532 -0.000008798 -0.000001607 23 6 -0.000009734 0.000003596 0.000000258 24 6 0.000003175 -0.000005987 0.000011507 25 6 -0.000014896 0.000009343 0.000000806 26 6 -0.000003295 -0.000010270 0.000000584 27 6 0.000004469 -0.000000935 -0.000005694 28 6 -0.000038811 0.000011291 0.000027662 29 6 0.000013652 -0.000005619 -0.000011810 30 6 0.000000785 -0.000001046 0.000002603 31 6 -0.000014102 0.000009548 0.000012598 32 1 0.000004424 -0.000001725 -0.000001757 33 1 0.000005537 0.000002073 0.000001204 34 1 -0.000007995 -0.000018504 0.000018469 35 1 0.000000279 0.000011669 -0.000001957 36 1 0.000001168 0.000004458 -0.000000290 37 1 0.000001677 -0.000000397 -0.000001272 38 1 0.000003774 -0.000001959 -0.000003084 39 1 -0.000004174 -0.000001202 0.000001267 40 1 -0.000002400 -0.000003448 0.000000602 41 1 -0.000000773 -0.000000200 -0.000001764 42 1 -0.000004146 0.000001612 0.000002744 43 1 -0.000000045 0.000002404 0.000000410 44 1 0.000006854 0.000006151 -0.000004674 45 1 0.000004733 0.000001368 0.000002176 46 1 -0.000001414 -0.000003034 -0.000001169 47 1 -0.000005561 -0.000002228 0.000000167 48 1 -0.000002869 -0.000000291 0.000005201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038816 RMS 0.000010844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031324 RMS 0.000007429 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 39 38 40 41 42 43 44 45 DE= 2.13D-09 DEPred=-3.36D-08 R=-6.34D-02 Trust test=-6.34D-02 RLast= 3.31D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00037 0.00324 0.00348 0.00577 Eigenvalues --- 0.00804 0.00851 0.00979 0.01172 0.01542 Eigenvalues --- 0.01651 0.01833 0.02015 0.02041 0.02122 Eigenvalues --- 0.02160 0.02165 0.02173 0.02199 0.02203 Eigenvalues --- 0.02213 0.02226 0.02233 0.02241 0.02248 Eigenvalues --- 0.02265 0.02300 0.02376 0.02427 0.02459 Eigenvalues --- 0.02539 0.02802 0.03071 0.04205 0.04707 Eigenvalues --- 0.04758 0.05138 0.05329 0.05442 0.05558 Eigenvalues --- 0.05626 0.06159 0.06341 0.06834 0.06906 Eigenvalues --- 0.07143 0.08415 0.08850 0.09466 0.12075 Eigenvalues --- 0.13830 0.15107 0.15392 0.15709 0.15856 Eigenvalues --- 0.15955 0.15978 0.15999 0.16004 0.16008 Eigenvalues --- 0.16014 0.16037 0.16157 0.16471 0.17869 Eigenvalues --- 0.18852 0.19982 0.20867 0.21465 0.22045 Eigenvalues --- 0.22460 0.22820 0.22972 0.23548 0.23884 Eigenvalues --- 0.24023 0.24393 0.24463 0.24755 0.25009 Eigenvalues --- 0.25299 0.25443 0.26306 0.26466 0.26856 Eigenvalues --- 0.28528 0.29674 0.29696 0.30939 0.32197 Eigenvalues --- 0.32780 0.33310 0.34088 0.34269 0.34453 Eigenvalues --- 0.34573 0.34778 0.34903 0.34965 0.35230 Eigenvalues --- 0.35301 0.35496 0.35530 0.35563 0.35624 Eigenvalues --- 0.35692 0.36033 0.36211 0.36236 0.36525 Eigenvalues --- 0.38943 0.39169 0.40956 0.41617 0.42672 Eigenvalues --- 0.43030 0.44030 0.45576 0.45836 0.46317 Eigenvalues --- 0.46511 0.46916 0.47480 0.47797 0.47931 Eigenvalues --- 0.48113 0.49079 0.50060 0.51376 0.52644 Eigenvalues --- 0.53386 0.54201 0.55812 0.56402 0.59584 Eigenvalues --- 0.65420 0.67245 1.26823 Eigenvalue 1 is 1.88D-07 Eigenvector: D75 D73 D76 D74 D65 1 -0.34187 -0.33430 -0.33104 -0.32347 0.28891 D63 D67 D66 D64 D68 1 0.28658 0.28529 0.19356 0.19123 0.18994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.71247015D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01392 0.01540 -0.00377 0.00239 0.97205 Iteration 1 RMS(Cart)= 0.00062224 RMS(Int)= 0.00000004 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 3.27533 -0.00002 -0.00009 0.00000 -0.00010 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00001 3.24649 R3 2.55975 -0.00001 -0.00003 0.00000 -0.00002 2.55973 R4 2.54160 0.00003 0.00008 -0.00001 0.00007 2.54167 R5 2.65419 0.00002 0.00007 -0.00001 0.00006 2.65425 R6 1.84118 0.00003 0.00006 0.00001 0.00007 1.84125 R7 2.55559 0.00001 0.00002 -0.00002 0.00001 2.55560 R8 2.54005 -0.00002 -0.00005 0.00000 -0.00004 2.54001 R9 2.73580 0.00002 0.00005 -0.00001 0.00004 2.73584 R10 2.49455 0.00000 0.00001 0.00000 0.00002 2.49457 R11 2.56898 -0.00001 -0.00002 0.00000 -0.00002 2.56896 R12 2.49742 0.00002 0.00004 0.00000 0.00004 2.49746 R13 2.46229 0.00001 0.00002 0.00001 0.00003 2.46232 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93584 -0.00001 -0.00006 0.00002 -0.00004 2.93580 R19 2.06046 0.00000 0.00001 0.00000 0.00000 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95522 0.00001 -0.00003 0.00000 -0.00003 2.95520 R22 2.88416 -0.00001 -0.00003 0.00001 -0.00002 2.88414 R23 2.90170 0.00000 0.00001 0.00001 0.00002 2.90171 R24 2.84685 0.00001 0.00000 0.00001 0.00001 2.84686 R25 2.06375 0.00001 0.00001 0.00000 0.00001 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06421 0.00001 0.00001 0.00000 0.00001 2.06422 R28 2.06412 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00000 2.58135 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78670 0.00001 0.00001 0.00000 0.00001 2.78671 R32 2.71251 0.00001 0.00001 0.00000 0.00001 2.71252 R33 2.64614 -0.00001 -0.00002 0.00000 -0.00001 2.64613 R34 2.64543 -0.00001 -0.00003 0.00000 -0.00002 2.64541 R35 2.61838 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64511 -0.00002 -0.00004 0.00001 -0.00003 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64406 -0.00001 -0.00002 0.00000 -0.00001 2.64405 R40 2.61935 0.00001 0.00002 0.00000 0.00002 2.61937 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 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63596 R45 2.61786 -0.00001 -0.00003 0.00001 -0.00002 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 -0.00001 -0.00002 0.00000 -0.00002 2.61715 R48 2.62745 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61598 0.00000 0.00001 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56335 0.00001 0.00001 0.00000 0.00002 1.56336 A2 1.86042 0.00000 0.00000 -0.00002 -0.00002 1.86040 A3 1.91279 0.00000 0.00001 0.00001 0.00001 1.91280 A4 2.11310 0.00001 0.00011 0.00000 0.00011 2.11321 A5 2.25542 -0.00001 -0.00011 0.00000 -0.00010 2.25532 A6 1.78844 0.00001 0.00000 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95756 0.00002 0.00004 0.00000 0.00004 1.95760 A9 2.00886 -0.00001 0.00000 0.00001 0.00000 2.00887 A10 2.12278 0.00000 0.00001 -0.00001 0.00000 2.12278 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14434 0.00000 0.00004 0.00000 0.00004 2.14437 A14 2.20990 0.00000 -0.00004 0.00000 -0.00004 2.20986 A15 1.95445 0.00001 0.00004 -0.00001 0.00003 1.95448 A16 1.90057 -0.00001 -0.00012 0.00001 -0.00011 1.90046 A17 1.86045 -0.00001 0.00001 0.00001 0.00002 1.86047 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89697 0.00000 0.00005 -0.00001 0.00004 1.89701 A21 1.91352 -0.00001 -0.00007 0.00001 -0.00006 1.91346 A22 1.92933 0.00002 0.00013 0.00001 0.00014 1.92947 A23 1.86971 0.00000 0.00001 -0.00001 0.00000 1.86971 A24 1.91499 0.00000 -0.00005 0.00001 -0.00004 1.91496 A25 1.90809 0.00001 0.00004 -0.00002 0.00002 1.90811 A26 1.92762 -0.00002 -0.00005 -0.00002 -0.00007 1.92755 A27 1.94411 0.00000 0.00008 -0.00001 0.00008 1.94419 A28 1.92647 0.00003 0.00013 0.00002 0.00015 1.92662 A29 1.88502 -0.00002 -0.00012 0.00000 -0.00012 1.88490 A30 1.91492 -0.00002 -0.00010 0.00000 -0.00009 1.91482 A31 1.90217 0.00001 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88996 A33 1.92291 0.00000 0.00003 -0.00001 0.00002 1.92293 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92878 0.00000 0.00002 -0.00001 0.00001 1.92879 A36 1.89865 0.00000 -0.00003 0.00001 -0.00002 1.89863 A37 1.89674 0.00000 -0.00001 0.00000 0.00000 1.89674 A38 1.89080 0.00000 -0.00001 0.00001 -0.00001 1.89079 A39 1.98482 -0.00001 -0.00002 0.00000 -0.00002 1.98480 A40 2.14649 -0.00001 0.00006 0.00000 0.00006 2.14655 A41 2.15179 0.00002 -0.00004 0.00000 -0.00005 2.15174 A42 1.92593 0.00000 0.00001 0.00000 0.00001 1.92594 A43 2.10969 0.00000 -0.00003 0.00001 -0.00003 2.10967 A44 2.24734 0.00000 0.00002 0.00000 0.00002 2.24736 A45 1.99300 -0.00002 -0.00005 0.00001 -0.00005 1.99296 A46 2.08172 0.00001 0.00004 0.00000 0.00004 2.08176 A47 2.20841 0.00000 0.00002 -0.00001 0.00001 2.20843 A48 2.11334 0.00000 0.00000 -0.00001 0.00000 2.11333 A49 2.09040 0.00001 0.00002 0.00000 0.00002 2.09042 A50 2.07944 -0.00001 -0.00003 0.00001 -0.00002 2.07943 A51 2.10627 0.00000 0.00002 0.00000 0.00001 2.10628 A52 2.10034 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07643 0.00000 -0.00001 0.00001 0.00000 2.07643 A54 2.08789 0.00000 0.00001 0.00000 0.00001 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09611 0.00000 -0.00001 0.00000 -0.00001 2.09610 A57 2.09183 0.00000 0.00001 0.00000 0.00001 2.09184 A58 2.09277 0.00000 0.00001 0.00000 0.00001 2.09277 A59 2.09858 -0.00001 -0.00002 0.00001 -0.00001 2.09856 A60 2.08780 0.00000 0.00002 0.00000 0.00001 2.08781 A61 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09956 0.00000 -0.00001 0.00000 0.00000 2.09956 A63 2.10634 0.00000 0.00001 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00001 2.08531 A65 2.09152 0.00000 -0.00001 0.00000 -0.00001 2.09151 A66 2.09930 0.00001 0.00000 0.00000 -0.00001 2.09929 A67 2.13975 -0.00001 -0.00001 0.00000 0.00000 2.13974 A68 2.04373 0.00001 0.00001 0.00000 0.00001 2.04374 A69 2.09305 0.00000 -0.00002 0.00000 -0.00002 2.09303 A70 2.08886 0.00000 0.00002 0.00000 0.00002 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06886 -0.00001 -0.00003 0.00000 -0.00003 2.06883 A73 2.07607 0.00000 -0.00001 0.00000 -0.00001 2.07606 A74 2.13826 0.00001 0.00005 -0.00001 0.00004 2.13830 A75 2.06199 0.00000 -0.00004 0.00001 -0.00003 2.06196 A76 2.10261 0.00001 0.00005 -0.00001 0.00004 2.10265 A77 2.11859 0.00000 -0.00002 0.00000 -0.00001 2.11857 A78 2.08164 0.00000 0.00002 0.00000 0.00001 2.08165 A79 2.11825 0.00000 -0.00002 0.00000 -0.00001 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05170 0.00001 0.00002 0.00000 0.00002 2.05172 A83 2.14770 -0.00001 -0.00002 0.00000 -0.00002 2.14769 A84 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 A85 3.14184 0.00000 -0.00001 -0.00003 -0.00004 3.14179 D1 0.00025 0.00000 0.00003 0.00003 0.00005 0.00031 D2 3.12767 0.00000 -0.00011 -0.00005 -0.00016 3.12752 D3 0.00809 0.00000 -0.00004 -0.00001 -0.00005 0.00804 D4 -3.11310 0.00000 -0.00006 0.00001 -0.00005 -3.11315 D5 1.26534 0.00000 0.00076 -0.00004 0.00071 1.26605 D6 -0.84799 0.00000 0.00078 -0.00008 0.00070 -0.84729 D7 -2.94910 0.00001 0.00077 -0.00006 0.00071 -2.94839 D8 0.00513 0.00000 -0.00010 0.00000 -0.00010 0.00503 D9 3.08668 0.00000 0.00008 0.00007 0.00015 3.08684 D10 -0.00613 0.00001 0.00012 -0.00001 0.00011 -0.00601 D11 -3.13999 0.00000 0.00005 -0.00001 0.00004 -3.13996 D12 -3.08133 0.00000 -0.00009 -0.00008 -0.00017 -3.08150 D13 0.06799 0.00000 -0.00016 -0.00009 -0.00025 0.06774 D14 -1.58175 0.00000 0.00015 0.00002 0.00017 -1.58158 D15 2.55981 0.00000 0.00020 0.00001 0.00021 2.56002 D16 0.51618 0.00000 0.00019 0.00002 0.00021 0.51640 D17 1.48681 0.00000 0.00038 0.00010 0.00048 1.48729 D18 -0.65482 0.00000 0.00042 0.00010 0.00052 -0.65430 D19 -2.69845 0.00000 0.00042 0.00011 0.00053 -2.69792 D20 -0.00266 0.00000 0.00005 0.00001 0.00006 -0.00260 D21 3.13194 0.00000 0.00005 0.00000 0.00005 3.13199 D22 -0.00084 0.00000 0.00002 -0.00001 0.00001 -0.00083 D23 -3.13531 0.00000 0.00002 -0.00001 0.00001 -3.13530 D24 0.00414 0.00000 -0.00008 0.00001 -0.00007 0.00406 D25 3.13764 0.00000 -0.00001 0.00001 0.00001 3.13765 D26 -0.00855 0.00000 -0.00001 -0.00003 -0.00004 -0.00859 D27 -3.13592 0.00000 0.00012 0.00005 0.00017 -3.13575 D28 0.01519 0.00000 -0.00002 0.00003 0.00000 0.01519 D29 -3.13623 0.00000 -0.00003 0.00003 0.00000 -3.13623 D30 0.95367 -0.00001 0.00011 -0.00009 0.00003 0.95370 D31 3.07564 0.00001 0.00019 -0.00005 0.00014 3.07578 D32 -1.09115 0.00000 0.00012 -0.00008 0.00005 -1.09110 D33 3.07770 -0.00001 -0.00001 -0.00008 -0.00009 3.07761 D34 -1.08352 0.00001 0.00007 -0.00005 0.00002 -1.08350 D35 1.03288 -0.00001 0.00000 -0.00007 -0.00007 1.03281 D36 -1.11044 -0.00001 0.00006 -0.00009 -0.00003 -1.11047 D37 1.01153 0.00001 0.00015 -0.00006 0.00009 1.01161 D38 3.12793 0.00000 0.00007 -0.00008 -0.00001 3.12792 D39 -1.04259 0.00000 -0.00015 0.00000 -0.00015 -1.04274 D40 1.08919 0.00000 -0.00013 0.00001 -0.00012 1.08907 D41 -3.13086 0.00000 -0.00012 0.00001 -0.00011 -3.13097 D42 3.12814 0.00000 -0.00012 -0.00003 -0.00015 3.12799 D43 -1.02327 0.00000 -0.00009 -0.00002 -0.00011 -1.02338 D44 1.03986 0.00000 -0.00008 -0.00002 -0.00010 1.03976 D45 1.02353 0.00000 -0.00010 -0.00001 -0.00011 1.02343 D46 -3.12788 0.00000 -0.00007 0.00000 -0.00007 -3.12795 D47 -1.06474 0.00000 -0.00006 0.00000 -0.00006 -1.06481 D48 -0.02852 0.00000 -0.00008 -0.00001 -0.00008 -0.02860 D49 -3.13838 0.00000 -0.00003 -0.00004 -0.00007 -3.13845 D50 2.04374 0.00000 -0.00013 -0.00001 -0.00014 2.04360 D51 -1.06612 0.00000 -0.00009 -0.00004 -0.00012 -1.06625 D52 -2.13071 -0.00001 -0.00020 -0.00001 -0.00022 -2.13093 D53 1.04261 -0.00001 -0.00016 -0.00004 -0.00020 1.04241 D54 1.00715 0.00001 0.00008 -0.00004 0.00005 1.00719 D55 3.10358 0.00001 0.00007 -0.00003 0.00003 3.10361 D56 -1.08919 0.00001 0.00006 -0.00003 0.00003 -1.08916 D57 -1.13129 -0.00001 -0.00007 -0.00005 -0.00013 -1.13141 D58 0.96514 -0.00001 -0.00009 -0.00005 -0.00014 0.96500 D59 3.05556 -0.00001 -0.00010 -0.00005 -0.00015 3.05542 D60 3.08522 0.00000 -0.00002 -0.00004 -0.00006 3.08516 D61 -1.10153 0.00000 -0.00004 -0.00004 -0.00008 -1.10161 D62 0.98888 0.00000 -0.00004 -0.00004 -0.00008 0.98881 D63 2.36992 0.00000 -0.00024 0.00020 -0.00004 2.36989 D64 -0.78719 -0.00001 -0.00039 0.00012 -0.00027 -0.78746 D65 -1.76439 0.00001 -0.00012 0.00021 0.00009 -1.76430 D66 1.36168 0.00000 -0.00026 0.00012 -0.00014 1.36154 D67 0.30982 0.00000 -0.00017 0.00020 0.00003 0.30985 D68 -2.84729 0.00000 -0.00032 0.00011 -0.00021 -2.84750 D69 -0.01470 0.00000 0.00004 0.00000 0.00004 -0.01466 D70 3.13756 0.00000 0.00005 -0.00001 0.00004 3.13760 D71 3.10444 0.00000 0.00007 -0.00003 0.00004 3.10448 D72 -0.02649 0.00000 0.00008 -0.00003 0.00005 -0.02644 D73 2.83174 0.00000 0.00015 -0.00022 -0.00007 2.83167 D74 -0.30754 0.00000 0.00009 -0.00020 -0.00011 -0.30765 D75 -0.32101 0.00000 0.00014 -0.00022 -0.00007 -0.32108 D76 2.82290 0.00000 0.00008 -0.00020 -0.00012 2.82278 D77 3.13270 0.00000 -0.00002 0.00001 -0.00001 3.13270 D78 -0.02735 0.00000 -0.00003 0.00001 -0.00002 -0.02737 D79 -0.01119 0.00000 0.00004 -0.00001 0.00004 -0.01115 D80 3.11194 0.00000 0.00003 -0.00001 0.00002 3.11197 D81 -3.13637 0.00000 0.00005 -0.00002 0.00003 -3.13635 D82 -0.00130 0.00000 -0.00001 -0.00001 -0.00002 -0.00132 D83 0.00749 0.00000 -0.00001 0.00000 -0.00001 0.00747 D84 -3.14062 0.00000 -0.00007 0.00001 -0.00006 -3.14068 D85 0.00732 0.00000 -0.00004 0.00001 -0.00003 0.00729 D86 3.13925 0.00000 -0.00002 0.00000 -0.00002 3.13923 D87 -3.11606 0.00000 -0.00003 0.00001 -0.00002 -3.11608 D88 0.01586 0.00000 -0.00001 0.00000 -0.00001 0.01586 D89 3.13787 0.00000 0.00003 -0.00002 0.00001 3.13788 D90 0.00033 0.00000 0.00001 -0.00001 0.00000 0.00033 D91 0.00592 0.00000 0.00001 -0.00001 0.00000 0.00592 D92 -3.13161 0.00000 -0.00001 0.00000 -0.00001 -3.13162 D93 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D94 0.00329 0.00000 0.00001 0.00001 0.00001 0.00330 D95 -0.00398 0.00000 0.00002 0.00000 0.00002 -0.00396 D96 3.14082 0.00000 0.00002 0.00000 0.00002 3.14084 D97 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D98 -3.13505 0.00000 0.00004 -0.00001 0.00003 -3.13501 D99 3.13839 0.00000 -0.00002 0.00001 -0.00002 3.13837 D100 0.00333 0.00000 0.00004 -0.00001 0.00003 0.00337 D101 -3.10974 0.00000 0.00001 -0.00002 -0.00001 -3.10975 D102 0.02729 0.00000 0.00002 -0.00001 0.00001 0.02730 D103 0.00182 0.00000 -0.00003 0.00001 -0.00002 0.00180 D104 3.13886 0.00000 -0.00003 0.00002 -0.00001 3.13885 D105 -0.02200 0.00000 -0.00004 0.00001 -0.00002 -0.02202 D106 3.10880 0.00000 0.00003 0.00002 0.00005 3.10885 D107 -3.13281 0.00000 0.00001 -0.00002 -0.00001 -3.13282 D108 -0.00202 0.00000 0.00008 -0.00001 0.00007 -0.00195 D109 3.13914 0.00000 -0.00003 0.00000 -0.00002 3.13912 D110 -0.00044 0.00000 -0.00003 0.00000 -0.00004 -0.00048 D111 0.00214 0.00000 -0.00003 0.00000 -0.00003 0.00210 D112 -3.13745 0.00000 -0.00004 -0.00001 -0.00005 -3.13749 D113 -3.14044 0.00000 0.00005 -0.00001 0.00004 -3.14041 D114 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D115 -0.00087 0.00000 0.00006 -0.00001 0.00005 -0.00082 D116 3.14025 0.00000 0.00003 0.00000 0.00003 3.14028 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14118 0.00000 -0.00002 0.00001 -0.00001 3.14116 D119 -3.14040 0.00000 0.00002 0.00000 0.00001 -3.14038 D120 0.00007 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13173 0.00000 0.00001 0.00001 0.00002 3.13175 D122 0.00075 0.00000 -0.00006 0.00001 -0.00005 0.00070 D123 -0.00876 0.00000 0.00002 0.00001 0.00003 -0.00873 D124 -3.13974 0.00000 -0.00005 0.00000 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002980 0.000006 NO RMS Displacement 0.000622 0.000004 NO Predicted change in Energy=-3.968471D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992989 7.927797 6.677637 2 9 0 -2.006132 10.812614 2.835582 3 9 0 2.413022 9.468128 0.000722 4 8 0 1.073008 8.393315 4.472253 5 7 0 1.117088 11.170450 5.083991 6 7 0 2.152816 10.907299 5.912794 7 7 0 2.697880 12.553106 4.461123 8 7 0 -0.511535 7.358174 6.486395 9 7 0 3.790005 4.281453 11.978060 10 6 0 3.071559 11.760977 5.500816 11 6 0 1.462163 12.146975 4.227270 12 6 0 -0.104756 10.396332 5.145673 13 6 0 -0.064335 9.169082 4.193955 14 6 0 -1.365248 8.319805 4.372540 15 6 0 -1.374162 7.104687 3.433798 16 6 0 -1.499593 7.859549 5.800701 17 6 0 -2.209382 7.235472 8.040745 18 6 0 -0.891089 7.006878 7.765447 19 6 0 2.997851 4.743733 11.268052 20 6 0 0.109523 6.428551 8.681388 21 6 0 -0.108419 6.398134 10.064260 22 6 0 0.832840 5.843215 10.916309 23 6 0 2.017407 5.315627 10.389385 24 6 0 2.251044 5.348193 9.010245 25 6 0 1.300301 5.901936 8.167177 26 6 0 0.063023 9.652211 2.751834 27 6 0 1.188560 9.324856 1.997803 28 6 0 1.314099 9.798802 0.702167 29 6 0 0.354072 10.599471 0.106071 30 6 0 -0.774488 10.932175 0.846920 31 6 0 -0.898434 10.457659 2.141450 32 1 0 4.043185 11.818516 5.970782 33 1 0 0.791436 12.526683 3.470057 34 1 0 0.903496 7.945411 5.320780 35 1 0 -2.219671 8.957610 4.136243 36 1 0 -2.757947 7.021777 8.945921 37 1 0 -1.011504 6.825325 10.485977 38 1 0 0.658310 5.825149 11.985870 39 1 0 3.169610 4.939506 8.604994 40 1 0 1.474974 5.923420 7.097994 41 1 0 1.961603 8.704573 2.430921 42 1 0 0.486704 10.952766 -0.909227 43 1 0 -1.557600 11.555532 0.432340 44 1 0 -0.946353 11.045099 4.901375 45 1 0 -0.209677 10.061755 6.178056 46 1 0 -0.495264 6.482359 3.614906 47 1 0 -2.271010 6.503699 3.600157 48 1 0 -1.365353 7.427172 2.390249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904838 0.000000 3 F 8.728045 5.419686 0.000000 4 O 4.648952 4.244149 4.790141 0.000000 5 N 5.472407 3.864957 5.515158 2.844055 0.000000 6 N 5.995142 5.174461 6.090280 3.092128 1.352366 7 N 7.661097 5.272516 5.430784 4.465892 2.190571 8 N 2.553166 5.243607 7.420842 2.763885 4.376369 9 N 9.348761 12.642633 13.124569 8.979233 10.105987 10 C 7.270277 5.812557 5.995153 4.048864 2.083848 11 C 6.607128 3.968172 5.093531 3.781722 1.344116 12 C 4.096641 3.020768 5.802696 2.419236 1.447746 13 C 4.035651 2.883912 4.879542 1.404569 2.488654 14 C 2.848979 2.997844 5.891244 2.441401 3.846340 15 C 3.717607 3.808670 5.631574 2.954250 5.045780 16 C 1.733178 4.215341 7.178847 2.944139 4.280509 17 C 1.717969 6.319096 9.539043 4.984859 5.940695 18 C 2.539569 6.326967 8.790100 4.077378 5.343998 19 C 8.191480 11.531596 12.231707 7.950305 9.114964 20 C 3.986018 7.607197 9.481513 4.743987 6.036726 21 C 4.704236 8.680019 10.819303 6.053681 7.005709 22 C 6.078552 9.902163 11.609780 6.934446 7.904187 23 C 6.760517 10.171808 11.194824 6.736208 7.952153 24 C 6.292481 9.279543 9.908159 5.590520 7.113369 25 C 4.975459 7.967005 8.980359 4.462184 6.107115 26 C 5.265429 2.373805 3.622844 2.358969 2.975745 27 C 6.429461 3.622341 2.346948 2.646512 3.596648 28 C 7.599862 4.074703 1.344991 4.030766 4.595717 29 C 7.843859 3.614723 2.351661 4.944445 5.068322 30 C 6.924254 2.342225 3.608283 4.796050 4.646246 31 C 5.600388 1.354550 4.065419 3.685207 3.637162 32 H 8.071251 6.887347 6.619922 4.774887 3.125449 33 H 6.764628 3.341703 4.901081 4.262443 2.133119 34 H 4.126011 4.781526 5.735883 0.974346 3.240767 35 H 2.849073 2.275601 6.230972 3.357539 4.114469 36 H 2.453820 7.229931 10.617915 6.047399 6.865995 37 H 4.432289 8.684256 11.342502 6.555048 7.252067 38 H 6.777202 10.756479 12.648877 7.951220 8.741777 39 H 7.114930 9.724598 9.752658 5.779626 7.445467 40 H 4.914970 7.361418 7.988502 3.627185 5.631662 41 H 6.571602 4.511153 2.587018 2.248004 3.719212 42 H 8.878018 4.500830 2.596702 5.987894 6.030210 43 H 7.363731 2.555128 4.506595 5.765468 5.379600 44 H 4.130544 2.333384 6.147246 3.360644 2.075296 45 H 3.542624 3.868226 6.737240 2.709011 2.046092 46 H 4.208116 4.652007 5.516817 2.616538 5.170695 47 H 3.467014 4.384231 6.609382 3.938738 5.954791 48 H 4.613190 3.474210 4.914413 3.348698 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.474826 6.433459 0.000000 9 N 9.130700 11.230197 7.624162 0.000000 10 C 1.320069 1.359436 5.761476 9.920390 0.000000 11 C 2.203358 1.321600 5.650818 11.285390 2.088317 12 C 2.438482 3.602090 3.345655 9.962050 3.475250 13 C 3.300237 4.376394 2.955446 9.966803 4.273130 14 C 4.630797 5.868364 2.474256 10.036377 5.727122 15 C 5.748465 6.879113 3.182252 10.375148 6.761511 16 C 4.758301 6.437602 1.303001 8.884953 6.017184 17 C 6.085989 8.072927 2.305156 7.760240 7.404038 18 C 5.283083 7.386467 1.379654 6.861975 6.590341 19 C 8.208679 10.363907 6.481924 1.159880 9.083400 20 C 5.647950 7.875303 2.463312 5.387395 6.879278 21 C 6.533026 8.783743 3.726298 4.831219 7.726408 22 C 7.240334 9.495811 4.870994 3.508738 8.328225 23 C 7.164147 9.380215 5.079456 2.595286 8.157934 24 C 6.364551 8.532582 4.247551 3.509168 7.356164 25 C 5.555419 7.741197 2.868520 4.831917 6.676466 26 C 3.991760 4.275433 4.420371 11.307462 4.588582 27 C 4.331404 4.332157 5.187063 11.480809 4.663847 28 C 5.392851 4.861151 6.538112 12.795196 5.474105 29 C 6.086728 5.317575 7.208593 13.880458 6.151187 30 C 5.850880 5.267563 6.681789 13.746599 6.094074 31 C 4.871893 4.765004 5.351173 12.525410 5.361421 32 H 2.099327 2.151404 6.395779 9.641515 1.080849 33 H 3.231520 2.148822 6.124502 12.221349 3.147896 34 H 3.268648 5.018932 1.925050 8.128709 4.392204 35 H 5.106473 6.100447 3.316495 10.930542 6.141502 36 H 6.957926 8.970789 3.347954 7.718738 8.265102 37 H 6.898510 9.103069 4.065778 5.634899 8.116890 38 H 8.058787 10.297916 5.827772 3.491500 9.116675 39 H 6.625433 8.681077 4.887663 3.492205 7.495198 40 H 5.167515 7.238876 2.525627 5.645394 6.259164 41 H 4.124561 4.413052 4.937213 10.679650 4.471897 42 H 7.022675 6.024205 8.283285 14.882889 6.958688 43 H 6.650020 5.944355 7.440676 14.656493 6.867370 44 H 3.262944 3.968418 4.036678 10.874717 4.124977 45 H 2.523228 4.196257 2.737799 9.113144 3.756664 46 H 5.645591 6.911310 3.002127 9.651418 6.643996 47 H 6.656591 7.875687 3.486581 10.576556 7.732692 48 H 6.074299 6.861019 4.184756 11.331345 6.938565 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346513 1.553558 0.000000 14 C 4.760524 2.549223 1.563822 0.000000 15 C 5.839435 3.921330 2.560315 1.535521 0.000000 16 C 5.443317 2.968147 2.521205 1.506496 2.487525 17 C 7.221198 4.775137 4.810184 3.917150 4.683872 18 C 6.669114 4.355449 4.256079 3.668845 4.359600 19 C 10.331453 8.891657 8.888394 8.909153 9.277076 20 C 7.373545 5.318880 5.260969 4.931325 5.495060 21 C 8.341843 6.338620 6.491578 6.137436 6.787072 22 C 9.212854 7.410142 7.553566 7.333894 7.902540 23 C 9.216684 7.603530 7.587234 7.527939 7.942523 24 C 8.350007 6.780002 6.569386 6.589109 6.879256 25 C 7.385768 5.594933 5.321933 5.229772 5.568145 26 C 3.218439 2.512435 1.526220 2.538101 3.003407 27 C 3.606901 3.567886 2.533198 3.629248 3.682225 28 C 4.238183 4.702652 3.806470 4.778909 4.684743 29 C 4.539484 5.064521 4.351077 5.133779 5.125824 30 C 4.231443 4.383485 3.849085 4.427581 4.658456 31 C 3.574473 3.107900 2.562992 3.125076 3.624762 32 H 3.131995 4.461931 5.200801 6.636754 7.616044 33 H 1.080474 2.854688 3.539754 4.812857 5.838593 34 H 4.377329 2.655983 1.924526 2.487273 3.074938 35 H 4.871985 2.749861 2.166455 1.092095 2.154445 36 H 8.145099 5.733143 5.869211 4.953816 5.683769 37 H 8.579650 6.487922 6.780846 6.303389 7.067021 38 H 10.040296 8.262342 8.509880 8.263225 8.882911 39 H 8.603920 7.243295 6.914115 7.064349 7.216311 40 H 6.853747 5.129722 4.619225 4.608429 4.789499 41 H 3.914900 3.808118 2.725524 3.871158 3.833109 42 H 5.362953 6.109113 5.433934 6.185408 6.093636 43 H 4.885721 5.066558 4.698376 5.102167 5.371445 44 H 2.733038 1.090351 2.190397 2.807555 4.226541 45 H 3.308891 1.090305 2.180516 2.762177 4.198956 46 H 6.024481 4.220773 2.781991 2.169582 1.092042 47 H 6.795323 4.715280 3.510880 2.171455 1.092336 48 H 5.800520 4.242331 2.824934 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734807 6.613589 5.702098 0.000000 20 C 3.596577 2.537492 1.474664 4.227515 0.000000 21 C 4.716888 3.034765 2.503534 3.719552 1.400271 22 C 5.972879 4.411617 3.775443 2.453540 2.420883 23 C 6.316395 5.202659 4.266700 1.435405 2.792110 24 C 5.538535 4.939348 3.764806 2.453728 2.421040 25 C 4.155944 3.756619 2.486861 3.720018 1.399890 26 C 3.866652 6.243159 5.748429 10.258282 6.749353 27 C 4.882144 7.240765 6.554669 10.497511 7.363641 28 C 6.137803 8.534653 7.908706 11.833287 8.745145 29 C 6.585746 8.991486 8.551210 12.879015 9.538995 30 C 5.874245 8.214356 7.955349 12.693595 9.079812 31 C 4.527879 6.848559 6.598279 11.450976 7.747289 32 H 6.813570 8.023942 7.121780 8.899794 7.202278 33 H 5.697618 7.608746 7.193714 11.236160 8.050478 34 H 2.452047 4.194309 3.174552 7.071571 3.771597 35 H 2.120064 4.267435 4.329158 9.789892 5.699090 36 H 3.489659 1.079783 2.208822 6.611429 2.940115 37 H 4.822827 2.753596 2.729238 4.584713 2.161173 38 H 6.859420 5.077074 4.648558 2.675477 3.403655 39 H 6.179981 5.875661 4.633373 2.675762 3.404001 40 H 3.778838 4.023026 2.686565 4.593495 2.150988 41 H 4.904015 7.143213 6.283088 9.739453 6.904985 42 H 7.650915 10.059282 9.629035 13.897628 10.610876 43 H 6.517895 8.773572 8.654996 13.585485 9.854544 44 H 3.355978 5.095502 4.951080 9.787673 6.059364 45 H 2.579920 3.931451 3.509474 8.029798 4.423656 46 H 2.771828 4.805562 4.202236 8.590420 5.102734 47 H 2.697371 4.500900 4.416674 9.468632 5.611728 48 H 3.440372 5.716401 5.412424 10.249574 6.538420 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399713 0.000000 24 C 2.789335 2.426814 1.399169 0.000000 25 C 2.414463 2.789211 2.407532 1.386112 0.000000 26 C 8.005623 9.042109 8.997654 7.904412 6.702340 27 C 8.678455 9.580611 9.336999 8.131240 7.056206 28 C 10.061655 10.963894 10.697462 9.471534 8.420934 29 C 10.818071 11.820001 11.680421 10.509935 9.377825 30 C 10.293713 11.396210 11.419235 10.342852 9.121086 31 C 8.937270 10.064222 10.147466 9.121744 7.867556 32 H 7.960711 8.394568 8.118830 7.369884 6.881387 33 H 9.047230 10.005855 10.068736 9.184491 8.136901 34 H 5.091035 5.977806 5.817845 4.708884 3.526361 35 H 6.793356 8.061425 8.385622 7.534659 6.162449 36 H 2.942722 4.262064 5.272432 5.281573 4.281339 37 H 1.084389 2.133384 3.385678 3.873489 3.402047 38 H 2.146805 1.083858 2.157666 3.408612 3.873044 39 H 3.873309 3.408718 2.157102 1.083982 2.147620 40 H 3.395764 3.872763 3.390708 2.142399 1.083569 41 H 8.238478 9.025702 8.650158 7.391656 6.418468 42 H 11.896061 12.886839 12.719239 11.529097 10.418922 43 H 11.021469 12.176140 12.282502 11.252435 9.997923 44 H 6.996557 8.148899 8.469296 7.717571 6.493462 45 H 5.341812 6.429149 6.724651 6.024460 4.851879 46 H 6.461494 7.448681 7.319040 6.159401 4.927891 47 H 6.817079 7.974722 8.117614 7.145154 5.828727 48 H 7.844058 8.946210 8.938001 7.824630 6.542549 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405787 1.385301 0.000000 29 C 2.825255 2.428922 1.384938 0.000000 30 C 2.443037 2.785959 2.380690 1.390395 0.000000 31 C 1.394889 2.378954 2.720465 2.394086 1.384317 32 H 5.558435 5.491064 6.267812 7.034946 7.088691 33 H 3.051069 3.546398 3.921190 3.901518 3.446074 34 H 3.196724 3.609197 4.993520 5.876996 5.634874 35 H 2.758578 4.040277 4.998802 5.055902 4.099647 36 H 7.296833 8.315974 9.604838 10.031325 9.209730 37 H 8.304388 9.117951 10.486798 11.128855 10.480163 38 H 10.013402 10.596726 11.980899 12.806886 12.337376 39 H 8.131418 8.173789 9.460991 10.592174 10.566726 40 H 5.898017 6.137080 7.480045 8.485803 8.320074 41 H 2.146068 1.081636 2.145970 3.402898 3.867488 42 H 3.908237 3.404926 2.147744 1.083162 2.162194 43 H 3.410147 3.868849 3.377213 2.162174 1.083382 44 H 2.753090 3.993472 4.929123 4.988449 4.059666 45 H 3.461372 4.469072 5.690027 6.121761 5.431174 46 H 3.332348 3.678325 4.770392 5.475756 5.247912 47 H 4.010049 4.742900 5.666486 5.989577 5.425062 48 H 2.668670 3.205884 3.956477 4.270523 3.875053 31 32 33 34 35 31 C 0.000000 32 H 6.398072 0.000000 33 H 2.983576 4.162811 0.000000 34 H 4.434691 5.028031 4.942245 0.000000 35 H 2.824007 7.125566 4.716870 3.490250 0.000000 36 H 7.846266 8.838300 8.537400 5.234587 5.212503 37 H 9.101526 8.418362 9.218417 5.621483 6.806278 38 H 10.990733 9.141067 10.837313 6.998504 8.928143 39 H 9.422123 7.417748 9.465123 4.995678 8.072128 40 H 7.124586 6.528282 7.565199 2.752004 5.623938 41 H 3.367033 5.153663 4.130088 3.169732 4.522743 42 H 3.386793 7.793113 4.663498 6.930432 6.063158 43 H 2.135622 7.881136 3.960913 6.556433 4.572356 44 H 2.822157 5.161134 2.695121 3.633993 2.562104 45 H 4.114039 4.606084 3.796229 2.540273 3.070540 46 H 4.258712 7.390686 6.181459 2.647084 3.061411 47 H 4.432334 8.586979 6.758094 3.888003 2.512309 48 H 3.076323 7.833033 5.641165 3.742226 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.336756 0.000000 38 H 4.726946 2.457297 0.000000 39 H 6.291901 4.957431 4.303640 0.000000 40 H 4.747508 4.298189 4.956605 2.472029 0.000000 41 H 8.218952 8.789475 10.064130 7.331725 5.454649 42 H 11.095241 12.211923 13.878237 11.570553 9.507186 43 H 9.719919 11.124239 13.085550 11.528686 9.238406 44 H 5.985594 6.999894 8.944993 8.242343 6.076146 45 H 4.836964 5.447530 7.241059 6.599018 4.561814 46 H 5.816392 6.898966 8.475594 6.380648 4.040563 47 H 5.392837 7.007446 8.908509 7.556153 5.157905 48 H 6.714201 8.125776 9.936681 8.085631 5.700140 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950463 2.518395 0.000000 44 H 4.476317 5.985422 4.539431 0.000000 45 H 4.538439 7.176938 6.087817 1.771884 0.000000 46 H 3.517989 6.435571 6.082300 4.762045 4.411731 47 H 4.911820 6.908960 6.005417 4.906342 4.853289 48 H 3.563992 5.171699 4.573153 4.423879 4.756480 46 47 48 46 H 0.000000 47 H 1.775936 0.000000 48 H 1.774686 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318794 0.0729710 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4613001370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4188438540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000197 0.000131 -0.000161 Rot= 1.000000 -0.000005 0.000000 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 6.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3669 3579. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3652 3592. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775722 A.U. after 6 cycles NFock= 6 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 -0.000000277 0.000004155 0.000001452 2 9 0.000001974 0.000002651 0.000000284 3 9 0.000000821 -0.000000953 -0.000002254 4 8 -0.000001039 -0.000005473 0.000008783 5 7 -0.000002175 0.000004400 -0.000004180 6 7 0.000006832 0.000001063 0.000001114 7 7 0.000002747 -0.000004694 -0.000001256 8 7 -0.000003460 0.000004954 -0.000002127 9 7 -0.000001510 -0.000003224 -0.000002740 10 6 0.000004724 -0.000002742 0.000003282 11 6 -0.000001827 -0.000001680 0.000000927 12 6 -0.000001796 -0.000007951 -0.000001661 13 6 -0.000005410 0.000007958 -0.000004372 14 6 -0.000001197 0.000002292 0.000004041 15 6 -0.000000186 0.000003555 0.000002401 16 6 0.000006203 -0.000005655 -0.000001902 17 6 -0.000001814 0.000001232 0.000000009 18 6 0.000001648 -0.000000471 -0.000000248 19 6 0.000002565 -0.000002554 -0.000000002 20 6 0.000000882 0.000000292 0.000000495 21 6 0.000000471 -0.000001652 -0.000002312 22 6 0.000003258 -0.000002043 -0.000001937 23 6 -0.000002096 -0.000001219 -0.000000840 24 6 -0.000001283 -0.000002004 0.000001014 25 6 -0.000001423 0.000000467 -0.000000409 26 6 -0.000001101 -0.000000861 0.000000490 27 6 0.000001484 0.000000122 -0.000002801 28 6 -0.000005561 0.000000168 0.000004963 29 6 0.000000490 0.000000690 -0.000001976 30 6 0.000000925 0.000000986 -0.000000068 31 6 -0.000001973 0.000002088 0.000003864 32 1 0.000003014 -0.000001767 -0.000001433 33 1 0.000001560 0.000000229 0.000000785 34 1 0.000001059 0.000001564 -0.000004613 35 1 -0.000000013 0.000002380 0.000001111 36 1 0.000000773 0.000002207 0.000001435 37 1 0.000001097 0.000000168 0.000000378 38 1 0.000001333 -0.000001273 -0.000000648 39 1 -0.000001373 -0.000002165 -0.000001301 40 1 -0.000001564 -0.000000861 -0.000000637 41 1 -0.000001168 0.000000050 -0.000001270 42 1 -0.000001484 0.000000869 0.000000875 43 1 -0.000000211 0.000002010 0.000001096 44 1 0.000001170 0.000001459 -0.000000364 45 1 0.000002284 -0.000000283 0.000001440 46 1 -0.000002368 -0.000000211 -0.000000396 47 1 -0.000002945 0.000000994 0.000000623 48 1 -0.000002061 0.000000736 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008783 RMS 0.000002572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007022 RMS 0.000001322 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 39 38 40 41 42 43 44 45 46 DE= -3.40D-08 DEPred=-3.97D-08 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.84D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00181 0.00271 0.00383 0.00447 Eigenvalues --- 0.00782 0.00898 0.01054 0.01311 0.01473 Eigenvalues --- 0.01554 0.01773 0.01881 0.02019 0.02038 Eigenvalues --- 0.02132 0.02159 0.02167 0.02179 0.02199 Eigenvalues --- 0.02210 0.02217 0.02225 0.02243 0.02252 Eigenvalues --- 0.02261 0.02301 0.02315 0.02419 0.02480 Eigenvalues --- 0.02517 0.02698 0.03205 0.04250 0.04522 Eigenvalues --- 0.04695 0.04998 0.05163 0.05527 0.05549 Eigenvalues --- 0.05643 0.06180 0.06326 0.06742 0.06981 Eigenvalues --- 0.07678 0.08423 0.08892 0.09462 0.11993 Eigenvalues --- 0.13742 0.14458 0.15273 0.15533 0.15767 Eigenvalues --- 0.15872 0.15934 0.15996 0.15998 0.16007 Eigenvalues --- 0.16015 0.16020 0.16075 0.16324 0.17284 Eigenvalues --- 0.18982 0.19472 0.20910 0.21261 0.21967 Eigenvalues --- 0.22112 0.22500 0.23108 0.23307 0.23433 Eigenvalues --- 0.24123 0.24276 0.24410 0.24702 0.24961 Eigenvalues --- 0.25235 0.25384 0.25797 0.26204 0.26769 Eigenvalues --- 0.28785 0.28965 0.29796 0.30556 0.31985 Eigenvalues --- 0.32673 0.33269 0.33752 0.34213 0.34554 Eigenvalues --- 0.34681 0.34788 0.34894 0.35008 0.35165 Eigenvalues --- 0.35332 0.35500 0.35540 0.35561 0.35634 Eigenvalues --- 0.35707 0.35998 0.36202 0.36358 0.36648 Eigenvalues --- 0.39033 0.40090 0.40433 0.41621 0.42660 Eigenvalues --- 0.43041 0.44410 0.45559 0.45883 0.46175 Eigenvalues --- 0.46402 0.46846 0.47484 0.47797 0.47935 Eigenvalues --- 0.48149 0.49841 0.50740 0.51533 0.52545 Eigenvalues --- 0.53366 0.54201 0.55410 0.56048 0.59961 Eigenvalues --- 0.65403 0.67839 1.26021 Eigenvalue 1 is 2.31D-06 Eigenvector: D76 D75 D7 D5 D6 1 -0.32600 -0.29200 -0.27559 -0.27085 -0.26511 D74 D18 D19 D73 D17 1 -0.25990 0.24590 0.22683 -0.22589 0.20080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-8.89051579D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94531 0.03876 0.00326 0.00155 0.01111 Iteration 1 RMS(Cart)= 0.00159098 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00005 0.00005 3.27528 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00003 0.00003 2.55976 R4 2.54167 0.00000 0.00000 -0.00006 -0.00007 2.54160 R5 2.65425 0.00000 0.00000 -0.00004 -0.00005 2.65420 R6 1.84125 0.00000 0.00000 -0.00013 -0.00013 1.84112 R7 2.55560 0.00001 0.00000 0.00006 0.00006 2.55566 R8 2.54001 0.00000 0.00000 0.00002 0.00002 2.54003 R9 2.73584 0.00000 0.00000 0.00005 0.00005 2.73589 R10 2.49457 0.00000 0.00000 -0.00002 -0.00003 2.49454 R11 2.56896 0.00000 0.00000 0.00003 0.00003 2.56899 R12 2.49746 0.00000 0.00000 -0.00007 -0.00007 2.49739 R13 2.46232 0.00000 0.00000 -0.00005 -0.00005 2.46227 R14 2.60717 0.00000 0.00000 -0.00008 -0.00008 2.60709 R15 2.19186 0.00000 0.00000 -0.00002 -0.00002 2.19184 R16 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93580 -0.00001 0.00000 -0.00014 -0.00013 2.93567 R19 2.06047 0.00000 0.00000 0.00006 0.00006 2.06053 R20 2.06038 0.00000 0.00000 0.00002 0.00002 2.06040 R21 2.95520 0.00000 0.00000 0.00008 0.00008 2.95527 R22 2.88414 0.00000 0.00000 -0.00011 -0.00011 2.88403 R23 2.90171 0.00000 0.00000 -0.00014 -0.00014 2.90157 R24 2.84686 0.00000 0.00000 -0.00009 -0.00009 2.84677 R25 2.06376 0.00000 0.00000 0.00003 0.00003 2.06379 R26 2.06366 0.00000 0.00000 -0.00003 -0.00003 2.06363 R27 2.06422 0.00000 0.00000 0.00007 0.00007 2.06429 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 0.00002 0.00003 2.58138 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00001 0.00001 2.78673 R32 2.71252 0.00000 0.00000 0.00010 0.00010 2.71263 R33 2.64613 0.00000 0.00000 -0.00012 -0.00011 2.64601 R34 2.64541 0.00000 0.00000 -0.00011 -0.00011 2.64530 R35 2.61841 0.00000 0.00000 0.00008 0.00008 2.61848 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64507 0.00000 0.00000 -0.00011 -0.00011 2.64496 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04818 R39 2.64405 0.00000 0.00000 -0.00004 -0.00004 2.64400 R40 2.61937 0.00000 0.00000 0.00005 0.00005 2.61942 R41 2.04843 0.00000 0.00000 -0.00003 -0.00003 2.04840 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63382 0.00000 0.00000 0.00003 0.00003 2.63385 R44 2.63596 0.00000 0.00000 -0.00005 -0.00005 2.63591 R45 2.61784 0.00000 0.00000 -0.00008 -0.00007 2.61776 R46 2.04400 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 -0.00003 -0.00003 2.62744 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61598 0.00000 0.00000 0.00006 0.00006 2.61604 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00001 1.56337 A2 1.86040 0.00000 0.00000 0.00031 0.00031 1.86071 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11321 0.00000 0.00000 0.00001 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00004 0.00005 2.25536 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78573 0.00000 0.00000 0.00001 0.00001 1.78574 A8 1.95760 0.00000 0.00000 0.00002 0.00002 1.95762 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12278 0.00000 0.00000 0.00009 0.00009 2.12287 A11 2.15151 0.00000 0.00000 -0.00010 -0.00009 2.15142 A12 1.92893 0.00000 0.00000 0.00002 0.00002 1.92895 A13 2.14437 0.00000 0.00000 -0.00008 -0.00009 2.14429 A14 2.20986 0.00000 0.00000 0.00007 0.00007 2.20993 A15 1.95448 0.00000 0.00000 0.00009 0.00009 1.95457 A16 1.90046 0.00000 0.00001 -0.00013 -0.00012 1.90033 A17 1.86047 0.00000 0.00000 -0.00011 -0.00011 1.86036 A18 1.93142 0.00000 0.00000 -0.00016 -0.00017 1.93125 A19 1.91788 0.00000 0.00000 0.00013 0.00013 1.91800 A20 1.89701 0.00000 0.00000 0.00019 0.00019 1.89721 A21 1.91346 0.00000 0.00000 0.00009 0.00009 1.91355 A22 1.92947 0.00000 0.00000 -0.00010 -0.00010 1.92937 A23 1.86971 0.00000 0.00000 0.00002 0.00002 1.86973 A24 1.91496 0.00000 0.00000 -0.00007 -0.00007 1.91489 A25 1.90811 0.00000 0.00000 -0.00005 -0.00006 1.90806 A26 1.92755 0.00000 0.00000 0.00012 0.00012 1.92768 A27 1.94419 0.00000 0.00000 0.00002 0.00001 1.94420 A28 1.92662 0.00000 -0.00001 0.00000 -0.00001 1.92661 A29 1.88490 0.00000 0.00001 -0.00010 -0.00010 1.88480 A30 1.91482 0.00000 0.00000 0.00002 0.00002 1.91484 A31 1.90216 0.00000 0.00000 0.00000 0.00000 1.90216 A32 1.88996 0.00000 0.00000 0.00008 0.00008 1.89004 A33 1.92293 0.00000 0.00000 0.00017 0.00017 1.92310 A34 1.92521 0.00000 0.00000 0.00001 0.00001 1.92522 A35 1.92879 0.00000 0.00000 -0.00012 -0.00012 1.92867 A36 1.89863 0.00000 0.00000 -0.00002 -0.00002 1.89861 A37 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 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0.00006 D121 3.13175 0.00000 0.00000 -0.00022 -0.00022 3.13153 D122 0.00070 0.00000 0.00000 -0.00006 -0.00005 0.00065 D123 -0.00873 0.00000 0.00000 -0.00013 -0.00013 -0.00886 D124 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.009537 0.000006 NO RMS Displacement 0.001591 0.000004 NO Predicted change in Energy=-5.345726D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992227 7.928702 6.677772 2 9 0 -2.006676 10.811413 2.835274 3 9 0 2.413923 9.470279 0.001077 4 8 0 1.073398 8.393286 4.471863 5 7 0 1.116558 11.170796 5.083365 6 7 0 2.152824 10.907851 5.911611 7 7 0 2.696205 12.554786 4.460580 8 7 0 -0.511035 7.357962 6.486593 9 7 0 3.788668 4.278658 11.978413 10 6 0 3.070870 11.762261 5.499638 11 6 0 1.460562 12.148247 4.227256 12 6 0 -0.104874 10.395999 5.145290 13 6 0 -0.064105 9.168799 4.193637 14 6 0 -1.364777 8.319118 4.372424 15 6 0 -1.373326 7.103845 3.434002 16 6 0 -1.498966 7.859186 5.800653 17 6 0 -2.208860 7.236494 8.041077 18 6 0 -0.890647 7.007366 7.765777 19 6 0 2.996931 4.741669 11.268434 20 6 0 0.109687 6.428691 8.681816 21 6 0 -0.107383 6.400053 10.064802 22 6 0 0.833559 5.844479 10.916839 23 6 0 2.016857 5.314343 10.389774 24 6 0 2.249588 5.345129 9.010462 25 6 0 1.299236 5.899641 8.167417 26 6 0 0.063071 9.652002 2.751584 27 6 0 1.189033 9.325590 1.997746 28 6 0 1.314617 9.799971 0.702315 29 6 0 0.354249 10.600231 0.106204 30 6 0 -0.774683 10.932040 0.846859 31 6 0 -0.898692 10.457081 2.141252 32 1 0 4.042741 11.820124 5.969043 33 1 0 0.789245 12.527847 3.470498 34 1 0 0.904928 7.946409 5.321059 35 1 0 -2.219349 8.956668 4.135916 36 1 0 -2.757313 7.023303 8.946438 37 1 0 -1.009497 6.829238 10.486589 38 1 0 0.659782 5.827836 11.986539 39 1 0 3.167191 4.934460 8.605077 40 1 0 1.473122 5.919801 7.098075 41 1 0 1.962437 8.705805 2.430920 42 1 0 0.486960 10.953954 -0.908929 43 1 0 -1.558025 11.555116 0.432287 44 1 0 -0.946790 11.044373 4.900908 45 1 0 -0.209374 10.061525 6.177762 46 1 0 -0.494534 6.481485 3.615415 47 1 0 -2.270281 6.502884 3.600127 48 1 0 -1.364192 7.426212 2.390427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903685 0.000000 3 F 8.728183 5.419687 0.000000 4 O 4.648783 4.244127 4.790078 0.000000 5 N 5.471328 3.864927 5.514034 2.844356 0.000000 6 N 5.994488 5.174416 6.088448 3.092099 1.352397 7 N 7.659952 5.272387 5.429644 4.466734 2.190565 8 N 2.553157 5.243605 7.421535 2.764320 4.376735 9 N 9.348805 12.643570 13.126287 8.980598 10.108581 10 C 7.269479 5.812437 5.993240 4.049223 2.083854 11 C 6.605825 3.968183 5.093231 3.782785 1.344126 12 C 4.095469 3.020860 5.802088 2.419233 1.447771 13 C 4.035179 2.883906 4.879454 1.404544 2.488689 14 C 2.848798 2.997732 5.891724 2.441329 3.846366 15 C 3.717966 3.808630 5.632782 2.954026 5.045792 16 C 1.733205 4.215078 7.179234 2.944148 4.280447 17 C 1.717969 6.318331 9.539471 4.985045 5.940134 18 C 2.539539 6.326623 8.790716 4.077759 5.344002 19 C 8.191542 11.532391 12.233273 7.951582 9.117266 20 C 3.985988 7.607187 9.482404 4.744689 6.037400 21 C 4.704367 8.679486 10.819511 6.053774 7.005193 22 C 6.078677 9.901973 11.610247 6.934815 7.904376 23 C 6.760529 10.172367 11.196181 6.737334 7.954027 24 C 6.292290 9.280570 9.910241 5.592277 7.116477 25 C 4.975218 7.967830 8.982265 4.463899 6.109814 26 C 5.264937 2.373834 3.622819 2.358917 2.975529 27 C 6.429376 3.622385 2.346908 2.646473 3.595982 28 C 7.599779 4.074741 1.344956 4.030687 4.594778 29 C 7.843563 3.614746 2.351616 4.944366 5.067425 30 C 6.923662 2.342254 3.608227 4.795971 4.645620 31 C 5.599608 1.354564 4.065409 3.685124 3.636847 32 H 8.070702 6.887194 6.617510 4.775119 3.125475 33 H 6.763008 3.341681 4.901549 4.263575 2.133088 34 H 4.126597 4.781716 5.735979 0.974277 3.240055 35 H 2.848699 2.275297 6.231204 3.357447 4.114402 36 H 2.453931 7.229077 10.618327 6.047564 6.865268 37 H 4.432508 8.683012 11.341995 6.554512 7.250107 38 H 6.777449 10.756007 12.648940 7.951287 8.741262 39 H 7.114663 9.726156 9.755505 5.781947 7.449795 40 H 4.914436 7.362631 7.991143 3.629724 5.635525 41 H 6.571784 4.511201 2.586966 2.248001 3.718489 42 H 8.877778 4.500844 2.596650 5.987809 6.029180 43 H 7.363009 2.555138 4.506536 5.765391 5.378999 44 H 4.128979 2.333339 6.146585 3.360581 2.075254 45 H 3.541641 3.868443 6.736668 2.708988 2.046040 46 H 4.208437 4.652254 5.518645 2.616658 5.171086 47 H 3.467861 4.383823 6.610625 3.938748 5.954836 48 H 4.613494 3.474227 4.915420 3.348053 5.237170 6 7 8 9 10 6 N 0.000000 7 N 2.261227 0.000000 8 N 4.475317 6.434136 0.000000 9 N 9.133908 11.234126 7.624279 0.000000 10 C 1.320056 1.359452 5.762116 9.924418 0.000000 11 C 2.203375 1.321563 5.651428 11.288531 2.088309 12 C 2.438532 3.602115 3.345703 9.963588 3.475282 13 C 3.300077 4.376697 2.955761 9.967952 4.273143 14 C 4.630783 5.868580 2.474350 10.036651 5.727199 15 C 5.748282 6.879514 3.182206 10.374720 6.761551 16 C 4.758387 6.437695 1.302977 8.885042 6.017309 17 C 6.085867 8.072413 2.305165 7.760267 7.403852 18 C 5.283411 7.386725 1.379614 6.862079 6.590754 19 C 8.211569 10.367358 6.482037 1.159869 9.086979 20 C 5.649011 7.876418 2.463299 5.387494 6.880541 21 C 6.532823 8.783402 3.726138 4.831297 7.726273 22 C 7.240891 9.496365 4.870897 3.508760 8.328972 23 C 7.166573 9.383010 5.079511 2.595329 8.160884 24 C 6.368369 8.536982 4.247640 3.509253 7.360705 25 C 5.558727 7.744878 2.868615 4.832033 6.680273 26 C 3.991240 4.275537 4.420691 11.308725 4.588229 27 C 4.330217 4.331839 5.187633 11.482305 4.662823 28 C 5.391359 4.860283 6.538676 12.796726 5.472596 29 C 6.085413 5.316543 7.209049 13.881889 6.149754 30 C 5.850008 5.266816 6.682077 13.747842 6.093103 31 C 4.871402 4.764760 5.351337 12.526532 5.360940 32 H 2.099363 2.151359 6.396532 9.646283 1.080843 33 H 3.231527 2.148834 6.124971 12.224168 3.147911 34 H 3.267436 5.018589 1.926056 8.129496 4.391346 35 H 5.106477 6.100372 3.316607 10.930910 6.141459 36 H 6.957682 8.970011 3.347925 7.718537 8.264737 37 H 6.896795 9.100929 4.065462 5.635014 8.115035 38 H 8.058565 10.297521 5.827650 3.491410 9.116503 39 H 6.630619 8.687236 4.887810 3.492234 7.501460 40 H 5.172073 7.243987 2.525687 5.645600 6.264355 41 H 4.123162 4.412776 4.937938 10.681263 4.470747 42 H 7.021182 6.022878 8.283774 14.884369 6.956988 43 H 6.649236 5.943481 7.440895 14.657660 6.866413 44 H 3.263091 3.968205 4.036571 10.876145 4.124977 45 H 2.523308 4.196124 2.737815 9.114463 3.756642 46 H 5.645683 6.912316 3.002024 9.650802 6.644471 47 H 6.656617 7.876032 3.486802 10.576091 7.732857 48 H 6.073710 6.861096 4.184628 11.330866 6.938176 11 12 13 14 15 11 C 0.000000 12 C 2.522648 0.000000 13 C 3.347066 1.553488 0.000000 14 C 4.760866 2.549139 1.563864 0.000000 15 C 5.840049 3.921193 2.560301 1.535447 0.000000 16 C 5.443384 2.967897 2.521193 1.506447 2.487441 17 C 7.220472 4.774391 4.810049 3.917086 4.684107 18 C 6.669181 4.355138 4.256190 3.668834 4.359652 19 C 10.334215 8.893004 8.889441 8.909410 9.276709 20 C 7.374367 5.319077 5.261382 4.931391 5.494971 21 C 8.341290 6.337916 6.491410 6.137346 6.787153 22 C 9.213097 7.409977 7.553698 7.333886 7.902480 23 C 9.218912 7.604576 7.588105 7.528122 7.942192 24 C 8.353685 6.781912 6.570801 6.589358 6.878626 25 C 7.388909 5.596607 5.323253 5.229991 5.567577 26 C 3.218979 2.512283 1.526164 2.538198 3.003670 27 C 3.607192 3.567493 2.533155 3.629604 3.683024 28 C 4.238031 4.702152 3.806387 4.779307 4.685749 29 C 4.539091 5.064079 4.350992 5.134117 5.126741 30 C 4.231142 4.383207 3.849009 4.427774 4.659052 31 C 3.574568 3.107753 2.562907 3.125100 3.625007 32 H 3.131954 4.461996 5.200746 6.636827 7.616002 33 H 1.080484 2.854673 3.540387 4.813178 5.839336 34 H 4.377280 2.655388 1.924667 2.488047 3.075929 35 H 4.871988 2.749821 2.166428 1.092108 2.154389 36 H 8.144090 5.732298 5.869041 4.953776 5.684089 37 H 8.577429 6.486108 6.780011 6.303093 7.067302 38 H 10.039687 8.261688 8.509721 8.263175 8.882996 39 H 8.609102 7.246030 6.916047 7.064701 7.215438 40 H 6.858229 5.132230 4.621127 4.608640 4.788492 41 H 3.915241 3.807668 2.725511 3.871604 3.834027 42 H 5.362335 6.108614 5.433842 6.185789 6.094675 43 H 4.885229 5.066321 4.698304 5.102324 5.371985 44 H 2.732708 1.090383 2.190238 2.807316 4.226288 45 H 3.308711 1.090316 2.180553 2.762279 4.198913 46 H 6.025690 4.220873 2.782314 2.169627 1.092025 47 H 6.795778 4.715173 3.510922 2.171425 1.092374 48 H 5.800930 4.242027 2.824607 2.173843 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431295 0.000000 18 C 2.226514 1.366007 0.000000 19 C 7.734897 6.613640 5.702214 0.000000 20 C 3.596551 2.537469 1.474672 4.227625 0.000000 21 C 4.716836 3.035013 2.503566 3.719641 1.400210 22 C 5.972862 4.411805 3.775498 2.453566 2.420872 23 C 6.316428 5.202665 4.266762 1.435459 2.792165 24 C 5.538503 4.939101 3.764750 2.453797 2.421010 25 C 4.155879 3.756312 2.486756 3.720130 1.399832 26 C 3.866648 6.243003 5.748549 10.259417 6.749782 27 C 4.882395 7.240984 6.555106 10.498880 7.364360 28 C 6.138073 8.534854 7.909129 11.834672 8.745846 29 C 6.585931 8.991466 8.551462 12.880290 9.539532 30 C 5.874274 8.214055 7.955372 12.694683 9.080133 31 C 4.527759 6.848114 6.598173 11.451954 7.747499 32 H 6.813802 8.024057 7.122444 8.904031 7.203860 33 H 5.697537 7.607710 7.193551 11.238605 8.051046 34 H 2.452820 4.195015 3.175301 7.072347 3.772342 35 H 2.120087 4.267246 4.329102 9.790230 5.699148 36 H 3.489714 1.079783 2.208769 6.611266 2.939945 37 H 4.822693 2.754062 2.729225 4.584832 2.161068 38 H 6.859429 5.077410 4.648650 2.675387 3.403649 39 H 6.179955 5.875320 4.633294 2.675747 3.403960 40 H 3.778601 4.022428 2.686266 4.593678 2.150851 41 H 4.904404 7.143701 6.283748 9.740955 6.905913 42 H 7.651143 10.059303 9.629325 13.898942 10.611444 43 H 6.517878 8.773128 8.654912 13.586492 9.854757 44 H 3.355571 5.094450 4.950561 9.788891 6.059367 45 H 2.579837 3.930737 3.509105 8.030952 4.423751 46 H 2.771680 4.805771 4.202257 8.589876 5.102576 47 H 2.697553 4.501554 4.417073 9.468280 5.611890 48 H 3.440243 5.716582 5.412400 10.249155 6.538268 21 22 23 24 25 21 C 0.000000 22 C 1.385641 0.000000 23 C 2.407647 1.399655 0.000000 24 C 2.789230 2.426677 1.399147 0.000000 25 C 2.414344 2.789125 2.407576 1.386137 0.000000 26 C 8.005459 9.042249 8.998584 7.905920 6.703698 27 C 8.678528 9.580956 9.338176 8.133083 7.057912 28 C 10.061694 10.964207 10.698638 9.473389 8.422622 29 C 10.817960 11.820184 11.681467 10.511623 9.379323 30 C 10.293428 11.396237 11.420089 10.344284 9.122322 31 C 8.936906 10.064180 10.148216 9.123035 7.868661 32 H 7.960900 8.395705 8.122330 7.375038 6.885621 33 H 9.046472 10.005867 10.070653 9.187777 8.139673 34 H 5.091079 5.977956 5.818593 4.710251 3.527959 35 H 6.793259 8.061445 8.385864 7.534973 6.162699 36 H 2.943010 4.262214 5.272235 5.281044 4.280781 37 H 1.084396 2.133476 3.385719 3.873391 3.401905 38 H 2.146869 1.083851 2.157541 3.408448 3.872951 39 H 3.873189 3.408550 2.157017 1.083966 2.147644 40 H 3.395601 3.872683 3.390798 2.142515 1.083575 41 H 8.238738 9.026205 8.651494 7.393713 6.420421 42 H 11.895967 12.887035 12.720318 11.530833 10.420458 43 H 11.021088 12.176078 12.283264 11.253753 9.999029 44 H 6.995721 8.148617 8.470188 7.719239 6.494843 45 H 5.340961 6.428845 6.725540 6.026199 4.853444 46 H 6.461510 7.448517 7.318554 6.158574 4.927157 47 H 6.817677 7.975061 8.117357 7.144322 5.827992 48 H 7.844017 8.946044 8.937619 7.824013 6.542010 26 27 28 29 30 26 C 0.000000 27 C 1.393775 0.000000 28 C 2.405778 1.385261 0.000000 29 C 2.825236 2.428889 1.384944 0.000000 30 C 2.443012 2.785929 2.380682 1.390380 0.000000 31 C 1.394864 2.378962 2.720491 2.394112 1.384347 32 H 5.557928 5.489767 6.265947 7.033206 7.087527 33 H 3.051991 3.547292 3.921755 3.901717 3.446150 34 H 3.196869 3.609330 4.993629 5.877136 5.635029 35 H 2.758497 4.040414 4.998969 5.056015 4.099641 36 H 7.296632 8.316159 9.605002 10.031250 9.209356 37 H 8.303535 9.117333 10.486123 11.128009 10.479147 38 H 10.013226 10.596715 11.980833 12.806696 12.337060 39 H 8.133520 8.176305 9.463555 10.594548 10.568789 40 H 5.899962 6.139500 7.482418 8.487907 8.321831 41 H 2.146091 1.081631 2.145913 3.402854 3.867453 42 H 3.908212 3.404884 2.147743 1.083157 2.162179 43 H 3.410122 3.868821 3.377207 2.162159 1.083383 44 H 2.752837 3.993032 4.928558 4.987901 4.059256 45 H 3.461304 4.468744 5.689593 6.121412 5.431012 46 H 3.333063 3.679699 4.771952 5.477140 5.248889 47 H 4.010175 4.743643 5.667415 5.990318 5.425378 48 H 2.668643 3.206367 3.957331 4.271429 3.875687 31 32 33 34 35 31 C 0.000000 32 H 6.397471 0.000000 33 H 2.983974 4.162792 0.000000 34 H 4.434827 5.027068 4.942422 0.000000 35 H 2.823838 7.125553 4.716751 3.490887 0.000000 36 H 7.845755 8.838275 8.536042 5.235218 5.212334 37 H 9.100449 8.416784 9.216027 5.621013 6.805935 38 H 10.990379 9.141235 10.836506 6.998362 8.928117 39 H 9.424001 7.424799 9.469851 4.997444 8.072570 40 H 7.126185 6.533870 7.569233 2.754591 5.624171 41 H 3.367036 5.152180 4.130993 3.169845 4.522973 42 H 3.386816 7.791042 4.663464 6.930568 6.063310 43 H 2.135641 7.880005 3.960632 6.556599 4.572324 44 H 2.821866 5.161213 2.694548 3.633561 2.561861 45 H 4.114005 4.606160 3.795953 2.539552 3.070805 46 H 4.259327 7.391041 6.182846 2.648342 3.061444 47 H 4.432296 8.587144 6.758526 3.889386 2.512114 48 H 3.076515 7.832488 5.641855 3.742742 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.337646 0.000000 38 H 4.727356 2.457468 0.000000 39 H 6.291227 4.957317 4.303429 0.000000 40 H 4.746657 4.297965 4.956517 2.472210 0.000000 41 H 8.219418 8.789067 10.064267 7.334488 5.457434 42 H 11.095206 12.211081 13.878042 11.572998 9.509329 43 H 9.719382 11.123120 13.085150 11.530623 9.239987 44 H 5.984422 6.997937 8.944244 8.244801 6.078220 45 H 4.836151 5.445536 7.240266 6.601504 4.564170 46 H 5.816661 6.899214 8.475577 6.379517 4.039317 47 H 5.393614 7.008526 8.909145 7.554838 5.156422 48 H 6.714492 8.125886 9.936631 8.084810 5.699261 41 42 43 44 45 41 H 0.000000 42 H 4.287866 0.000000 43 H 4.950430 2.518377 0.000000 44 H 4.475862 5.984817 4.539057 0.000000 45 H 4.538013 7.176524 6.087705 1.772040 0.000000 46 H 3.519565 6.437080 6.083178 4.762035 4.411760 47 H 4.912821 6.909848 6.005628 4.905994 4.853397 48 H 3.564472 5.172763 4.573809 4.423554 4.756300 46 47 48 46 H 0.000000 47 H 1.775942 0.000000 48 H 1.774658 1.771132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319287 0.0729526 0.0655429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4284694155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3860144170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000597 0.000549 -0.000828 Rot= 1.000000 -0.000024 0.000015 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3661 3339. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775701 A.U. after 7 cycles NFock= 7 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 -0.000013048 -0.000028040 0.000002131 2 9 0.000010766 -0.000006060 -0.000007428 3 9 0.000024655 -0.000011215 -0.000014236 4 8 0.000061187 0.000022054 -0.000026460 5 7 -0.000001876 0.000034743 0.000034320 6 7 -0.000002064 -0.000023622 -0.000026730 7 7 0.000015123 0.000025205 0.000029243 8 7 0.000040579 -0.000016648 -0.000039868 9 7 0.000016443 -0.000007301 0.000010826 10 6 0.000008129 0.000014728 -0.000013859 11 6 -0.000018524 -0.000075598 -0.000053403 12 6 0.000007898 0.000051167 0.000004694 13 6 -0.000025830 -0.000047462 0.000036291 14 6 0.000026545 0.000030213 -0.000005683 15 6 -0.000032433 -0.000019181 -0.000026700 16 6 -0.000032956 0.000058977 0.000039443 17 6 0.000025317 0.000021745 0.000009578 18 6 -0.000028103 -0.000010742 0.000025590 19 6 -0.000042557 0.000012507 -0.000039510 20 6 -0.000019718 0.000002009 -0.000021881 21 6 -0.000005708 0.000004047 0.000053447 22 6 -0.000044228 0.000017571 0.000020184 23 6 0.000027859 -0.000009705 -0.000001795 24 6 0.000011918 0.000002754 -0.000035690 25 6 0.000047081 -0.000025185 -0.000009288 26 6 0.000022373 0.000007327 0.000000316 27 6 -0.000005375 -0.000008439 0.000020835 28 6 -0.000024976 0.000017695 -0.000010013 29 6 -0.000002805 0.000000249 0.000001503 30 6 -0.000010575 0.000000806 0.000016530 31 6 -0.000006363 0.000020047 -0.000025346 32 1 0.000003453 -0.000007405 0.000008271 33 1 0.000005227 0.000009080 0.000008457 34 1 -0.000049281 -0.000027397 0.000009490 35 1 -0.000000430 -0.000013104 0.000012441 36 1 -0.000007697 0.000003776 -0.000001938 37 1 0.000004088 -0.000005425 0.000009424 38 1 -0.000014032 0.000003971 0.000004053 39 1 0.000007030 -0.000003990 -0.000015007 40 1 0.000014945 -0.000007202 0.000002964 41 1 -0.000002753 -0.000005815 0.000001782 42 1 -0.000002257 0.000000836 -0.000003300 43 1 -0.000000285 0.000000950 0.000001235 44 1 0.000009211 -0.000011465 0.000027059 45 1 -0.000018872 -0.000002976 -0.000008958 46 1 0.000008784 0.000003409 0.000009021 47 1 0.000016462 0.000014010 -0.000000783 48 1 -0.000002330 -0.000005898 -0.000011253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075598 RMS 0.000022264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000060194 RMS 0.000013776 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 38 40 41 42 43 44 45 46 47 DE= 2.17D-07 DEPred=-5.35D-09 R=-4.07D+01 Trust test=-4.07D+01 RLast= 5.76D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00186 0.00297 0.00456 0.00667 Eigenvalues --- 0.00812 0.00913 0.01009 0.01486 0.01574 Eigenvalues --- 0.01699 0.01780 0.01880 0.02018 0.02058 Eigenvalues --- 0.02132 0.02158 0.02169 0.02179 0.02190 Eigenvalues --- 0.02209 0.02218 0.02220 0.02242 0.02247 Eigenvalues --- 0.02261 0.02300 0.02320 0.02418 0.02447 Eigenvalues --- 0.02502 0.02791 0.03230 0.04306 0.04590 Eigenvalues --- 0.04649 0.04928 0.05193 0.05528 0.05562 Eigenvalues --- 0.05743 0.06233 0.06612 0.06708 0.07024 Eigenvalues --- 0.07460 0.08431 0.08846 0.09478 0.11776 Eigenvalues --- 0.13883 0.14559 0.15385 0.15690 0.15792 Eigenvalues --- 0.15923 0.15994 0.15999 0.16006 0.16011 Eigenvalues --- 0.16025 0.16046 0.16212 0.16571 0.17643 Eigenvalues --- 0.18841 0.19586 0.20810 0.21406 0.21932 Eigenvalues --- 0.22077 0.22707 0.23007 0.23285 0.23733 Eigenvalues --- 0.24077 0.24422 0.24549 0.24786 0.24961 Eigenvalues --- 0.25251 0.25363 0.26061 0.26192 0.26347 Eigenvalues --- 0.28417 0.28829 0.29757 0.31087 0.32093 Eigenvalues --- 0.32695 0.33351 0.33765 0.34309 0.34497 Eigenvalues --- 0.34570 0.34754 0.34885 0.34920 0.35171 Eigenvalues --- 0.35348 0.35501 0.35536 0.35560 0.35636 Eigenvalues --- 0.35709 0.36020 0.36216 0.36348 0.36552 Eigenvalues --- 0.38934 0.39616 0.40542 0.41639 0.42660 Eigenvalues --- 0.43039 0.44425 0.45807 0.46051 0.46346 Eigenvalues --- 0.46500 0.46847 0.47487 0.47843 0.47964 Eigenvalues --- 0.48105 0.49434 0.50846 0.52058 0.52128 Eigenvalues --- 0.53377 0.54602 0.55894 0.55989 0.59950 Eigenvalues --- 0.64802 0.65927 1.26463 Eigenvalue 1 is 2.73D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.36131 0.34031 0.34006 0.32800 0.30700 D68 D75 D76 D73 D74 1 0.30675 -0.27014 -0.26845 -0.25257 -0.25088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.11167306D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01622 0.85287 0.07616 0.00921 0.04554 Iteration 1 RMS(Cart)= 0.00152386 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27528 0.00000 -0.00005 0.00000 -0.00004 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24650 R3 2.55976 -0.00001 -0.00002 0.00000 -0.00003 2.55973 R4 2.54160 0.00003 0.00006 0.00001 0.00007 2.54166 R5 2.65420 0.00001 0.00004 0.00001 0.00005 2.65426 R6 1.84112 0.00003 0.00012 0.00000 0.00012 1.84124 R7 2.55566 -0.00001 -0.00005 0.00001 -0.00004 2.55562 R8 2.54003 -0.00001 -0.00002 0.00000 -0.00002 2.54001 R9 2.73589 -0.00001 -0.00005 0.00000 -0.00005 2.73584 R10 2.49454 0.00001 0.00002 0.00000 0.00002 2.49456 R11 2.56899 -0.00001 -0.00003 0.00000 -0.00003 2.56897 R12 2.49739 0.00003 0.00006 0.00000 0.00007 2.49746 R13 2.46227 0.00001 0.00004 -0.00001 0.00004 2.46231 R14 2.60709 0.00002 0.00007 0.00000 0.00008 2.60717 R15 2.19184 0.00002 0.00002 0.00000 0.00002 2.19186 R16 2.04250 0.00000 0.00001 0.00000 0.00001 2.04251 R17 2.04182 0.00000 -0.00002 0.00000 -0.00002 2.04180 R18 2.93567 0.00002 0.00013 -0.00001 0.00012 2.93579 R19 2.06053 -0.00002 -0.00006 0.00000 -0.00006 2.06046 R20 2.06040 -0.00001 -0.00002 0.00000 -0.00002 2.06038 R21 2.95527 -0.00002 -0.00008 0.00000 -0.00007 2.95520 R22 2.88403 0.00002 0.00011 -0.00001 0.00010 2.88413 R23 2.90157 0.00003 0.00014 0.00000 0.00014 2.90171 R24 2.84677 0.00001 0.00009 -0.00001 0.00008 2.84685 R25 2.06379 -0.00001 -0.00003 0.00000 -0.00003 2.06376 R26 2.06363 0.00001 0.00003 0.00000 0.00003 2.06366 R27 2.06429 -0.00002 -0.00007 0.00000 -0.00007 2.06422 R28 2.06409 0.00001 0.00001 0.00000 0.00001 2.06410 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00002 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 -0.00001 0.00001 0.00000 2.78672 R32 2.71263 -0.00004 -0.00010 0.00000 -0.00011 2.71252 R33 2.64601 0.00004 0.00011 0.00000 0.00012 2.64613 R34 2.64530 0.00006 0.00011 0.00000 0.00011 2.64541 R35 2.61848 -0.00003 -0.00008 0.00000 -0.00007 2.61841 R36 2.04921 0.00000 -0.00001 0.00000 -0.00002 2.04920 R37 2.64496 0.00005 0.00011 -0.00001 0.00010 2.64507 R38 2.04818 0.00001 0.00001 0.00000 0.00001 2.04819 R39 2.64400 0.00003 0.00004 0.00000 0.00004 2.64404 R40 2.61942 -0.00003 -0.00005 0.00000 -0.00004 2.61938 R41 2.04840 0.00001 0.00003 0.00000 0.00003 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00002 2.04765 R43 2.63385 -0.00001 -0.00003 0.00000 -0.00003 2.63382 R44 2.63591 0.00002 0.00005 0.00000 0.00005 2.63596 R45 2.61776 0.00003 0.00007 -0.00001 0.00007 2.61783 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04400 R47 2.61717 0.00000 -0.00001 0.00000 -0.00001 2.61716 R48 2.62744 0.00000 0.00003 0.00000 0.00003 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61604 -0.00002 -0.00006 0.00000 -0.00005 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 -0.00001 -0.00001 -0.00001 1.56336 A2 1.86071 -0.00006 -0.00031 0.00002 -0.00028 1.86043 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91279 A4 2.11321 0.00000 -0.00001 0.00000 -0.00001 2.11320 A5 2.25536 -0.00001 -0.00004 0.00000 -0.00004 2.25532 A6 1.78843 0.00001 0.00001 0.00000 0.00001 1.78844 A7 1.78574 0.00000 -0.00001 0.00000 0.00000 1.78573 A8 1.95762 -0.00002 -0.00002 0.00001 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 -0.00001 2.00887 A10 2.12287 -0.00001 -0.00009 0.00000 -0.00009 2.12279 A11 2.15142 0.00001 0.00009 0.00000 0.00009 2.15151 A12 1.92895 -0.00001 -0.00002 0.00000 -0.00002 1.92893 A13 2.14429 0.00001 0.00008 0.00000 0.00009 2.14437 A14 2.20993 0.00000 -0.00007 0.00000 -0.00007 2.20986 A15 1.95457 -0.00004 -0.00010 0.00001 -0.00008 1.95448 A16 1.90033 0.00001 0.00013 -0.00001 0.00013 1.90046 A17 1.86036 0.00002 0.00010 0.00000 0.00010 1.86046 A18 1.93125 0.00002 0.00017 0.00000 0.00016 1.93142 A19 1.91800 0.00000 -0.00012 0.00000 -0.00012 1.91788 A20 1.89721 -0.00002 -0.00019 0.00000 -0.00019 1.89701 A21 1.91355 0.00001 -0.00009 -0.00001 -0.00010 1.91345 A22 1.92937 -0.00001 0.00009 0.00000 0.00009 1.92946 A23 1.86973 0.00000 -0.00002 0.00001 -0.00001 1.86972 A24 1.91489 0.00000 0.00007 -0.00001 0.00006 1.91496 A25 1.90806 0.00000 0.00005 0.00002 0.00007 1.90813 A26 1.92768 0.00001 -0.00011 0.00000 -0.00011 1.92756 A27 1.94420 -0.00001 -0.00002 0.00000 -0.00002 1.94418 A28 1.92661 -0.00003 0.00000 -0.00003 -0.00003 1.92658 A29 1.88480 0.00002 0.00011 0.00000 0.00011 1.88491 A30 1.91484 0.00002 -0.00001 0.00001 0.00000 1.91484 A31 1.90216 -0.00001 0.00000 0.00001 0.00001 1.90217 A32 1.89004 0.00000 -0.00008 0.00001 -0.00007 1.88997 A33 1.92310 -0.00002 -0.00017 0.00002 -0.00015 1.92295 A34 1.92522 0.00000 -0.00001 0.00000 -0.00001 1.92521 A35 1.92867 0.00002 0.00012 0.00000 0.00011 1.92879 A36 1.89861 0.00001 0.00002 0.00000 0.00001 1.89863 A37 1.89673 0.00000 0.00001 -0.00001 0.00001 1.89673 A38 1.89076 0.00000 0.00003 0.00000 0.00003 1.89079 A39 1.98478 0.00001 0.00002 0.00000 0.00002 1.98480 A40 2.14634 0.00004 0.00021 0.00001 0.00022 2.14656 A41 2.15198 -0.00005 -0.00023 -0.00001 -0.00024 2.15173 A42 1.92590 0.00001 0.00004 0.00002 0.00006 1.92596 A43 2.10984 -0.00001 -0.00017 -0.00002 -0.00018 2.10966 A44 2.24724 0.00001 0.00012 0.00000 0.00012 2.24736 A45 1.99300 0.00001 -0.00004 -0.00002 -0.00006 1.99294 A46 2.08178 -0.00001 -0.00002 0.00001 -0.00001 2.08176 A47 2.20836 0.00000 0.00006 0.00001 0.00008 2.20844 A48 2.11344 -0.00002 -0.00011 0.00001 -0.00010 2.11334 A49 2.09034 0.00001 0.00008 0.00001 0.00009 2.09043 A50 2.07940 0.00001 0.00002 -0.00002 0.00001 2.07941 A51 2.10629 -0.00001 -0.00001 0.00001 0.00000 2.10629 A52 2.10023 0.00002 0.00009 0.00000 0.00010 2.10033 A53 2.07651 -0.00001 -0.00008 -0.00002 -0.00010 2.07642 A54 2.08795 -0.00001 -0.00005 0.00000 -0.00005 2.08790 A55 2.09920 -0.00001 -0.00006 0.00000 -0.00006 2.09914 A56 2.09599 0.00002 0.00011 0.00000 0.00010 2.09610 A57 2.09188 -0.00001 -0.00004 0.00000 -0.00004 2.09185 A58 2.09283 -0.00002 -0.00006 0.00001 -0.00005 2.09278 A59 2.09847 0.00003 0.00010 -0.00001 0.00009 2.09855 A60 2.08787 -0.00002 -0.00006 0.00001 -0.00005 2.08781 A61 2.09573 0.00002 0.00008 -0.00001 0.00008 2.09581 A62 2.09959 0.00000 -0.00003 0.00000 -0.00003 2.09956 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10635 A64 2.08516 0.00002 0.00014 0.00000 0.00014 2.08530 A65 2.09166 -0.00002 -0.00014 0.00000 -0.00014 2.09151 A66 2.09928 0.00000 0.00001 0.00000 0.00001 2.09929 A67 2.13972 0.00001 0.00002 -0.00001 0.00001 2.13974 A68 2.04376 -0.00001 -0.00002 0.00000 -0.00002 2.04375 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08890 0.00000 -0.00002 0.00000 -0.00002 2.08888 A71 2.10124 0.00000 0.00003 0.00000 0.00003 2.10127 A72 2.06886 0.00000 -0.00003 0.00000 -0.00003 2.06883 A73 2.07603 0.00001 0.00003 0.00000 0.00003 2.07606 A74 2.13829 0.00000 0.00000 0.00000 0.00001 2.13830 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10265 0.00000 0.00000 0.00000 0.00000 2.10265 A77 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A78 2.08167 0.00000 -0.00002 0.00000 -0.00002 2.08165 A79 2.11823 0.00000 0.00001 0.00000 0.00001 2.11824 A80 2.08328 0.00000 0.00001 0.00000 0.00001 2.08329 A81 2.08378 -0.00001 -0.00005 0.00000 -0.00005 2.08373 A82 2.05171 -0.00001 0.00001 0.00000 0.00001 2.05172 A83 2.14764 0.00001 0.00004 0.00000 0.00004 2.14768 A84 3.14155 0.00000 0.00002 -0.00001 0.00002 3.14157 A85 3.14195 -0.00001 -0.00015 0.00001 -0.00013 3.14181 D1 -0.00010 0.00001 0.00039 0.00000 0.00039 0.00029 D2 3.12778 0.00000 -0.00024 0.00007 -0.00018 3.12760 D3 0.00834 -0.00001 -0.00029 -0.00001 -0.00030 0.00804 D4 -3.11298 0.00000 -0.00017 0.00000 -0.00017 -3.11315 D5 1.26440 0.00002 0.00157 0.00010 0.00168 1.26608 D6 -0.84885 0.00002 0.00148 0.00012 0.00160 -0.84724 D7 -2.95005 0.00002 0.00157 0.00012 0.00169 -2.94836 D8 0.00468 0.00002 0.00036 0.00001 0.00037 0.00504 D9 3.08694 0.00001 -0.00011 -0.00006 -0.00017 3.08676 D10 -0.00554 -0.00003 -0.00047 0.00000 -0.00047 -0.00602 D11 -3.14011 0.00000 0.00014 0.00003 0.00017 -3.13994 D12 -3.08153 -0.00001 0.00004 0.00008 0.00012 -3.08141 D13 0.06709 0.00001 0.00065 0.00011 0.00076 0.06785 D14 -1.58111 0.00001 -0.00049 -0.00001 -0.00050 -1.58161 D15 2.56072 0.00000 -0.00073 -0.00001 -0.00074 2.55998 D16 0.51700 0.00000 -0.00063 0.00000 -0.00063 0.51636 D17 1.48831 0.00000 -0.00105 -0.00010 -0.00115 1.48716 D18 -0.65304 -0.00001 -0.00129 -0.00010 -0.00139 -0.65444 D19 -2.69677 -0.00001 -0.00119 -0.00009 -0.00128 -2.69805 D20 -0.00247 -0.00001 -0.00014 -0.00002 -0.00015 -0.00262 D21 3.13215 -0.00001 -0.00015 0.00000 -0.00016 3.13199 D22 -0.00069 -0.00001 -0.00013 0.00001 -0.00012 -0.00081 D23 -3.13519 -0.00001 -0.00011 0.00000 -0.00011 -3.13530 D24 0.00370 0.00002 0.00035 -0.00001 0.00035 0.00405 D25 3.13794 -0.00001 -0.00028 -0.00004 -0.00032 3.13762 D26 -0.00820 -0.00001 -0.00037 0.00002 -0.00036 -0.00855 D27 -3.13602 0.00000 0.00026 -0.00005 0.00021 -3.13582 D28 0.01505 0.00000 0.00014 -0.00003 0.00011 0.01516 D29 -3.13673 0.00001 0.00050 -0.00001 0.00049 -3.13625 D30 0.95403 0.00001 -0.00033 0.00006 -0.00027 0.95376 D31 3.07599 0.00000 -0.00022 0.00004 -0.00018 3.07581 D32 -1.09081 0.00001 -0.00028 0.00004 -0.00024 -1.09105 D33 3.07772 0.00001 -0.00010 0.00006 -0.00005 3.07768 D34 -1.08350 0.00000 0.00000 0.00004 0.00004 -1.08345 D35 1.03289 0.00001 -0.00006 0.00004 -0.00001 1.03287 D36 -1.11014 0.00000 -0.00031 0.00005 -0.00027 -1.11040 D37 1.01183 -0.00001 -0.00021 0.00004 -0.00018 1.01165 D38 3.12821 0.00000 -0.00027 0.00004 -0.00023 3.12798 D39 -1.04253 0.00000 -0.00019 0.00003 -0.00016 -1.04270 D40 1.08930 0.00001 -0.00022 0.00002 -0.00020 1.08910 D41 -3.13071 0.00000 -0.00025 0.00002 -0.00024 -3.13095 D42 3.12820 0.00000 -0.00018 0.00005 -0.00014 3.12806 D43 -1.02315 0.00000 -0.00022 0.00004 -0.00017 -1.02332 D44 1.04002 0.00000 -0.00025 0.00004 -0.00021 1.03981 D45 1.02366 0.00000 -0.00022 0.00003 -0.00019 1.02347 D46 -3.12769 0.00000 -0.00026 0.00003 -0.00023 -3.12791 D47 -1.06452 0.00000 -0.00029 0.00002 -0.00026 -1.06478 D48 -0.02927 0.00000 0.00065 0.00002 0.00067 -0.02860 D49 -3.13862 -0.00001 0.00017 0.00005 0.00022 -3.13840 D50 2.04302 0.00000 0.00056 0.00002 0.00058 2.04360 D51 -1.06633 0.00000 0.00008 0.00004 0.00013 -1.06620 D52 -2.13155 0.00001 0.00061 0.00002 0.00063 -2.13092 D53 1.04228 0.00001 0.00013 0.00004 0.00018 1.04246 D54 1.00764 -0.00001 -0.00045 0.00003 -0.00042 1.00722 D55 3.10415 -0.00002 -0.00054 0.00003 -0.00051 3.10364 D56 -1.08873 -0.00001 -0.00043 0.00002 -0.00040 -1.08913 D57 -1.13098 0.00001 -0.00042 0.00005 -0.00037 -1.13135 D58 0.96553 0.00001 -0.00051 0.00005 -0.00046 0.96507 D59 3.05583 0.00001 -0.00040 0.00005 -0.00035 3.05548 D60 3.08550 0.00001 -0.00033 0.00003 -0.00029 3.08520 D61 -1.10118 0.00000 -0.00042 0.00004 -0.00038 -1.10156 D62 0.98912 0.00001 -0.00031 0.00003 -0.00027 0.98885 D63 2.36884 0.00002 0.00103 -0.00036 0.00067 2.36951 D64 -0.78778 0.00001 0.00033 -0.00028 0.00005 -0.78772 D65 -1.76532 0.00001 0.00099 -0.00037 0.00063 -1.76469 D66 1.36125 0.00000 0.00030 -0.00029 0.00001 1.36126 D67 0.30888 0.00001 0.00094 -0.00035 0.00060 0.30948 D68 -2.84774 0.00000 0.00025 -0.00027 -0.00002 -2.84775 D69 -0.01482 0.00001 0.00015 0.00003 0.00018 -0.01464 D70 3.13783 0.00000 -0.00023 0.00000 -0.00023 3.13761 D71 3.10447 0.00000 0.00001 0.00002 0.00003 3.10450 D72 -0.02607 -0.00001 -0.00037 -0.00001 -0.00038 -0.02644 D73 2.83054 0.00000 0.00113 0.00033 0.00146 2.83200 D74 -0.30904 0.00001 0.00138 0.00031 0.00170 -0.30735 D75 -0.32262 0.00001 0.00153 0.00036 0.00189 -0.32074 D76 2.82099 0.00001 0.00178 0.00034 0.00212 2.82311 D77 3.13244 0.00000 0.00026 -0.00001 0.00025 3.13269 D78 -0.02772 0.00001 0.00034 0.00000 0.00034 -0.02738 D79 -0.01116 0.00000 0.00000 0.00001 0.00002 -0.01114 D80 3.11187 0.00000 0.00009 0.00002 0.00011 3.11198 D81 -3.13600 -0.00001 -0.00034 0.00001 -0.00033 -3.13633 D82 -0.00106 0.00000 -0.00025 0.00000 -0.00025 -0.00132 D83 0.00757 0.00000 -0.00010 -0.00001 -0.00010 0.00747 D84 -3.14068 0.00000 0.00000 -0.00002 -0.00002 -3.14070 D85 0.00721 0.00000 0.00008 -0.00001 0.00007 0.00728 D86 3.13915 0.00000 0.00007 0.00000 0.00007 3.13923 D87 -3.11607 0.00000 -0.00001 -0.00001 -0.00002 -3.11609 D88 0.01587 0.00000 -0.00001 0.00000 -0.00002 0.01586 D89 3.13795 0.00000 -0.00007 0.00002 -0.00005 3.13790 D90 0.00041 0.00000 -0.00008 0.00000 -0.00007 0.00034 D91 0.00599 0.00000 -0.00006 0.00001 -0.00005 0.00594 D92 -3.13155 0.00000 -0.00007 -0.00001 -0.00008 -3.13163 D93 -3.14148 0.00000 -0.00002 -0.00002 -0.00003 -3.14152 D94 0.00331 0.00000 -0.00001 -0.00002 -0.00002 0.00328 D95 -0.00395 0.00000 -0.00001 0.00000 -0.00001 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00011 0.00000 0.00010 0.00000 0.00010 -0.00001 D98 -3.13502 0.00000 0.00000 0.00001 0.00002 -3.13500 D99 3.13828 0.00000 0.00009 0.00000 0.00009 3.13837 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10937 -0.00001 -0.00036 0.00001 -0.00035 -3.10972 D102 0.02752 0.00000 -0.00022 0.00001 -0.00021 0.02731 D103 0.00171 0.00000 0.00009 -0.00001 0.00008 0.00179 D104 3.13860 0.00000 0.00023 -0.00002 0.00022 3.13882 D105 -0.02223 0.00000 0.00021 -0.00003 0.00018 -0.02205 D106 3.10847 0.00001 0.00036 -0.00001 0.00036 3.10882 D107 -3.13255 0.00000 -0.00026 -0.00001 -0.00026 -3.13281 D108 -0.00185 0.00000 -0.00010 0.00002 -0.00008 -0.00193 D109 3.13908 0.00000 0.00004 0.00000 0.00004 3.13912 D110 -0.00044 0.00000 -0.00003 -0.00001 -0.00004 -0.00048 D111 0.00222 0.00000 -0.00011 0.00001 -0.00010 0.00212 D112 -3.13730 0.00000 -0.00018 0.00000 -0.00018 -3.13748 D113 -3.14031 0.00000 -0.00009 0.00001 -0.00008 -3.14039 D114 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00068 D115 -0.00080 0.00000 -0.00001 0.00002 0.00001 -0.00080 D116 3.14020 0.00000 0.00007 0.00000 0.00007 3.14027 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14106 0.00000 0.00009 -0.00001 0.00008 3.14115 D119 -3.14030 0.00000 -0.00008 0.00000 -0.00007 -3.14038 D120 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D121 3.13153 0.00000 0.00021 0.00001 0.00022 3.13175 D122 0.00065 0.00000 0.00005 -0.00001 0.00005 0.00069 D123 -0.00886 0.00000 0.00012 0.00001 0.00013 -0.00873 D124 -3.13974 0.00000 -0.00003 -0.00001 -0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009332 0.000006 NO RMS Displacement 0.001524 0.000004 NO Predicted change in Energy=-2.197362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992842 7.928335 6.677824 2 9 0 -2.006152 10.812540 2.835497 3 9 0 2.413142 9.468163 0.000805 4 8 0 1.073024 8.393392 4.472323 5 7 0 1.116922 11.170575 5.083934 6 7 0 2.152663 10.907539 5.912769 7 7 0 2.697680 12.553204 4.460924 8 7 0 -0.511540 7.358107 6.486385 9 7 0 3.789855 4.280899 11.977939 10 6 0 3.071378 11.761205 5.500712 11 6 0 1.461977 12.147019 4.227110 12 6 0 -0.104858 10.396358 5.145642 13 6 0 -0.064350 9.169096 4.193953 14 6 0 -1.365222 8.319747 4.372538 15 6 0 -1.374011 7.104558 3.433889 16 6 0 -1.499554 7.859613 5.800733 17 6 0 -2.209240 7.235993 8.040929 18 6 0 -0.891029 7.007040 7.765521 19 6 0 2.997758 4.743327 11.267962 20 6 0 0.109553 6.428585 8.681422 21 6 0 -0.108404 6.398017 10.064289 22 6 0 0.832820 5.842971 10.916296 23 6 0 2.017369 5.315382 10.389343 24 6 0 2.251022 5.348088 9.010212 25 6 0 1.300320 5.901966 8.167183 26 6 0 0.063031 9.652184 2.751822 27 6 0 1.188609 9.324860 1.997838 28 6 0 1.314180 9.798800 0.702205 29 6 0 0.354144 10.599428 0.106064 30 6 0 -0.774447 10.932112 0.846872 31 6 0 -0.898424 10.457606 2.141404 32 1 0 4.043002 11.818825 5.970671 33 1 0 0.791239 12.526643 3.469864 34 1 0 0.903513 7.945476 5.320836 35 1 0 -2.219679 8.957476 4.136169 36 1 0 -2.757758 7.022546 8.946191 37 1 0 -1.011476 6.825189 10.486049 38 1 0 0.658269 5.824795 11.985852 39 1 0 3.169574 4.939398 8.604931 40 1 0 1.475005 5.923544 7.098007 41 1 0 1.961662 8.704618 2.430996 42 1 0 0.486808 10.952720 -0.909231 43 1 0 -1.557563 11.555447 0.432266 44 1 0 -0.946515 11.045044 4.901341 45 1 0 -0.209736 10.061796 6.178036 46 1 0 -0.495099 6.482276 3.615095 47 1 0 -2.270844 6.503542 3.600225 48 1 0 -1.365141 7.426966 2.390318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904659 0.000000 3 F 8.728019 5.419685 0.000000 4 O 4.648848 4.244149 4.790148 0.000000 5 N 5.471999 3.864875 5.515125 2.844071 0.000000 6 N 5.994763 5.174396 6.090237 3.092158 1.352373 7 N 7.660686 5.272378 5.430572 4.465834 2.190571 8 N 2.553168 5.243659 7.420839 2.763893 4.376490 9 N 9.348796 12.642796 13.124588 8.979312 10.106409 10 C 7.269886 5.812457 5.995023 4.048847 2.083853 11 C 6.606717 3.968040 5.093392 3.781683 1.344117 12 C 4.096239 3.020745 5.802690 2.419222 1.447746 13 C 4.035489 2.883906 4.879539 1.404573 2.488652 14 C 2.848982 2.997883 5.891260 2.441398 3.846342 15 C 3.717841 3.808779 5.631626 2.954220 5.045779 16 C 1.733183 4.215335 7.178843 2.944105 4.280446 17 C 1.717971 6.318976 9.539004 4.984755 5.940380 18 C 2.539583 6.326964 8.790079 4.077332 5.343950 19 C 8.191516 11.531736 12.231709 7.950365 9.115332 20 C 3.986040 7.607242 9.481491 4.743971 6.036819 21 C 4.704253 8.680144 10.819321 6.053708 7.005902 22 C 6.078575 9.902308 11.609797 6.934489 7.904462 23 C 6.760555 10.171925 11.194818 6.736250 7.952449 24 C 6.292521 9.279595 9.908114 5.590527 7.113592 25 C 4.975500 7.967018 8.980304 4.462159 6.107234 26 C 5.265312 2.373805 3.622841 2.358975 2.975726 27 C 6.429393 3.622342 2.346946 2.646520 3.596637 28 C 7.599809 4.074703 1.344991 4.030771 4.595675 29 C 7.843793 3.614723 2.351661 4.944451 5.068257 30 C 6.924158 2.342226 3.608282 4.796055 4.646164 31 C 5.600260 1.354550 4.065419 3.685209 3.637091 32 H 8.070879 6.887249 6.619771 4.774872 3.125456 33 H 6.764223 3.341552 4.900943 4.262404 2.133122 34 H 4.125929 4.781539 5.735877 0.974340 3.240822 35 H 2.849022 2.275654 6.230977 3.357542 4.114484 36 H 2.453814 7.229768 10.617871 6.047281 6.865590 37 H 4.432304 8.684429 11.342560 6.555098 7.252262 38 H 6.777215 10.756660 12.648916 7.951279 8.742093 39 H 7.114974 9.724624 9.752584 5.779624 7.445694 40 H 4.915018 7.361368 7.988411 3.627114 5.631701 41 H 6.571551 4.511153 2.587018 2.248011 3.719222 42 H 8.877966 4.500832 2.596697 5.987899 6.030136 43 H 7.363625 2.555124 4.506597 5.765470 5.379500 44 H 4.130039 2.333368 6.147284 3.360633 2.075300 45 H 3.542192 3.868242 6.737216 2.708967 2.046088 46 H 4.208339 4.652123 5.516927 2.616527 5.170711 47 H 3.467410 4.384328 6.609427 3.938724 5.954793 48 H 4.613404 3.474361 4.914435 3.348637 5.237443 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474983 6.433554 0.000000 9 N 9.131213 11.230734 7.624197 0.000000 10 C 1.320066 1.359438 5.761607 9.920970 0.000000 11 C 2.203362 1.321597 5.650908 11.285841 2.088321 12 C 2.438481 3.602089 3.345736 9.962324 3.475249 13 C 3.300251 4.376331 2.955487 9.966935 4.273106 14 C 4.630819 5.868317 2.474242 10.036395 5.727113 15 C 5.748473 6.879041 3.182119 10.374939 6.761478 16 C 4.758266 6.437520 1.302996 8.884983 6.017130 17 C 6.085681 8.072610 2.305147 7.760268 7.403727 18 C 5.283053 7.386416 1.379655 6.861996 6.590304 19 C 8.209129 10.364362 6.481954 1.159881 9.083898 20 C 5.648077 7.875403 2.463323 5.387411 6.879401 21 C 6.533248 8.783970 3.726351 4.831218 7.726644 22 C 7.240657 9.496144 4.871042 3.508734 8.328576 23 C 7.164512 9.380567 5.079487 2.595284 8.158325 24 C 6.364851 8.532832 4.247544 3.509174 7.356469 25 C 5.555595 7.741314 2.868496 4.831925 6.676630 26 C 3.991749 4.275315 4.420393 11.307570 4.588519 27 C 4.331393 4.332008 5.187069 11.480873 4.663767 28 C 5.392804 4.860944 6.538117 12.795248 5.473979 29 C 6.086660 5.317350 7.208611 13.880538 6.151041 30 C 5.850802 5.267350 6.681821 13.746714 6.093930 31 C 4.871834 4.764836 5.351208 12.525537 5.361310 32 H 2.099328 2.151404 6.395922 9.642182 1.080850 33 H 3.231525 2.148819 6.124572 12.221756 3.147899 34 H 3.268727 5.018928 1.925067 8.128783 4.392240 35 H 5.106508 6.100422 3.316510 10.930610 6.141511 36 H 6.957518 8.970374 3.347946 7.718767 8.264686 37 H 6.898713 9.103303 4.065864 5.634884 8.117113 38 H 8.059146 10.298312 5.827833 3.491490 9.117077 39 H 6.625749 8.681332 4.887636 3.492213 7.495523 40 H 5.167613 7.238891 2.525553 5.645401 6.259237 41 H 4.124571 4.412929 4.937206 10.679687 4.471839 42 H 7.022593 6.023958 8.283301 14.882959 6.958522 43 H 6.649923 5.944132 7.440711 14.656620 6.867210 44 H 3.262943 3.968460 4.036715 10.874976 4.124996 45 H 2.523208 4.196267 2.737900 9.113417 3.756657 46 H 5.645609 6.911254 3.001942 9.651116 6.643974 47 H 6.656611 7.875624 3.486453 10.576309 7.732671 48 H 6.074289 6.860921 4.184632 11.331117 6.938506 11 12 13 14 15 11 C 0.000000 12 C 2.522595 0.000000 13 C 3.346460 1.553552 0.000000 14 C 4.760484 2.549219 1.563827 0.000000 15 C 5.839386 3.921325 2.560317 1.535521 0.000000 16 C 5.443234 2.968063 2.521170 1.506488 2.487532 17 C 7.220888 4.774832 4.810059 3.917140 4.683984 18 C 6.669061 4.355377 4.256052 3.668840 4.359567 19 C 10.331838 8.891895 8.888506 8.909166 9.276879 20 C 7.373631 5.318923 5.260991 4.931322 5.494954 21 C 8.342048 6.338756 6.491661 6.137480 6.786986 22 C 9.213146 7.410332 7.553668 7.333933 7.902412 23 C 9.216986 7.603720 7.587326 7.527952 7.942352 24 C 8.350216 6.780125 6.569429 6.589081 6.879057 25 C 7.385864 5.594979 5.321937 5.229733 5.567975 26 C 3.218342 2.512440 1.526218 2.538112 3.003448 27 C 3.606794 3.567889 2.533198 3.629257 3.682255 28 C 4.238034 4.702645 3.806465 4.778926 4.684805 29 C 4.539312 5.064510 4.351072 5.133806 5.125919 30 C 4.231264 4.383469 3.849080 4.427617 4.658573 31 C 3.574321 3.107884 2.562986 3.125108 3.624862 32 H 3.131998 4.461931 5.200782 6.636751 7.616010 33 H 1.080474 2.854704 3.539698 4.812807 5.838544 34 H 4.377337 2.655998 1.924543 2.487268 3.074870 35 H 4.871965 2.749888 2.166464 1.092093 2.154451 36 H 8.144698 5.732771 5.869062 4.953805 5.683921 37 H 8.579869 6.488078 6.780960 6.303479 7.066997 38 H 10.040644 8.262568 8.510006 8.263283 8.882794 39 H 8.604127 7.243410 6.914140 7.064296 7.216077 40 H 6.853748 5.129694 4.619172 4.608347 4.789306 41 H 3.914822 3.808121 2.725524 3.871158 3.833106 42 H 5.362770 6.109099 5.433929 6.185439 6.093741 43 H 4.885532 5.066533 4.698367 5.102205 5.371577 44 H 2.733087 1.090350 2.190387 2.807524 4.226535 45 H 3.308911 1.090307 2.180513 2.762192 4.198944 46 H 6.024452 4.220770 2.782018 2.169593 1.092043 47 H 6.795275 4.715276 3.510884 2.171456 1.092336 48 H 5.800456 4.242335 2.824920 2.173995 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226561 1.365997 0.000000 19 C 7.734834 6.613619 5.702119 0.000000 20 C 3.596587 2.537507 1.474670 4.227530 0.000000 21 C 4.716935 3.034749 2.503547 3.719552 1.400271 22 C 5.972922 4.411617 3.775460 2.453537 2.420892 23 C 6.316423 5.202693 4.266724 1.435403 2.792127 24 C 5.538532 4.939396 3.764820 2.453730 2.421046 25 C 4.155931 3.756671 2.486872 3.720023 1.399891 26 C 3.866631 6.243064 5.748408 10.258369 6.749364 27 C 4.882129 7.240698 6.554644 10.497556 7.363632 28 C 6.137795 8.534597 7.908685 11.833320 8.745135 29 C 6.585745 8.991425 8.551198 12.879076 9.539001 30 C 5.874246 8.214280 7.955343 12.693688 9.079835 31 C 4.527871 6.848462 6.598269 11.451082 7.747314 32 H 6.813529 8.023643 7.121758 8.900366 7.202422 33 H 5.697530 7.608448 7.193657 11.236506 8.050549 34 H 2.452020 4.194222 3.174512 7.071629 3.771587 35 H 2.120061 4.267407 4.329169 9.789953 5.699118 36 H 3.489652 1.079783 2.208823 6.611462 2.940131 37 H 4.822908 2.753545 2.729258 4.584702 2.161175 38 H 6.859474 5.077056 4.648572 2.675471 3.403660 39 H 6.179962 5.875719 4.633384 2.675761 3.404005 40 H 3.778794 4.023094 2.686570 4.593497 2.150983 41 H 4.903996 7.143153 6.283055 9.739471 6.904960 42 H 7.650919 10.059230 9.629027 13.897679 10.610879 43 H 6.517898 8.773490 8.654993 13.585590 9.854571 44 H 3.355850 5.095131 4.950968 9.787890 6.059372 45 H 2.579845 3.931100 3.509388 8.030036 4.423699 46 H 2.771822 4.805661 4.202163 8.590132 5.102564 47 H 2.697416 4.501126 4.416683 9.468407 5.611638 48 H 3.440375 5.716501 5.412387 10.249360 6.538309 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789323 2.426802 1.399166 0.000000 25 C 2.414453 2.789204 2.407537 1.386114 0.000000 26 C 8.005695 9.042196 8.997722 7.904428 6.702324 27 C 8.678496 9.580660 9.337029 8.131226 7.056168 28 C 10.061694 10.963938 10.697483 9.471509 8.420891 29 C 10.818135 11.820073 11.680466 10.509927 9.377795 30 C 10.293804 11.396313 11.419310 10.342867 9.121074 31 C 8.937365 10.064332 10.147552 9.121771 7.867550 32 H 7.960969 8.394957 8.119274 7.370240 6.881584 33 H 9.047422 10.006125 10.069005 9.184665 8.136972 34 H 5.091066 5.977850 5.817889 4.708896 3.526341 35 H 6.793447 8.061514 8.385679 7.534663 6.162436 36 H 2.942662 4.262037 5.272470 5.281647 4.281420 37 H 1.084388 2.133375 3.385672 3.873476 3.402041 38 H 2.146806 1.083858 2.157660 3.408599 3.873037 39 H 3.873297 3.408705 2.157096 1.083981 2.147619 40 H 3.395753 3.872754 3.390709 2.142400 1.083567 41 H 8.238492 9.025720 8.650162 7.391624 6.418417 42 H 11.896123 12.886906 12.719276 11.529081 10.418887 43 H 11.021570 12.176255 12.282587 11.252457 9.997914 44 H 6.996665 8.149066 8.469463 7.717666 6.493477 45 H 5.341957 6.429348 6.724846 6.024583 4.851924 46 H 6.461326 7.448464 7.318782 6.159127 4.927656 47 H 6.816995 7.974584 8.117427 7.144950 5.828569 48 H 7.843976 8.946082 8.937817 7.824408 6.542360 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825253 2.428922 1.384940 0.000000 30 C 2.443036 2.785959 2.380691 1.390394 0.000000 31 C 1.394888 2.378956 2.720466 2.394087 1.384319 32 H 5.558371 5.490977 6.267672 7.034786 7.088539 33 H 3.050964 3.546290 3.921037 3.901328 3.445865 34 H 3.196731 3.609197 4.993517 5.876999 5.634882 35 H 2.758587 4.040280 4.998809 5.055920 4.099678 36 H 7.296715 8.315893 9.604768 10.031245 9.209625 37 H 8.304500 9.118030 10.486879 11.128966 10.480302 38 H 10.013517 10.596799 11.980969 12.806989 12.337513 39 H 8.131410 8.173750 9.460938 10.592135 10.566712 40 H 5.897944 6.136995 7.479957 8.485723 8.320005 41 H 2.146068 1.081636 2.145969 3.402900 3.867489 42 H 3.908234 3.404923 2.147744 1.083162 2.162195 43 H 3.410144 3.868849 3.377216 2.162177 1.083382 44 H 2.753121 3.993510 4.929159 4.988484 4.059690 45 H 3.461376 4.469061 5.690010 6.121753 5.431175 46 H 3.332427 3.678407 4.770508 5.475898 5.248061 47 H 4.010076 4.742921 5.666537 5.989658 5.425163 48 H 2.668699 3.205882 3.956523 4.270628 3.875202 31 32 33 34 35 31 C 0.000000 32 H 6.397960 0.000000 33 H 2.983401 4.162812 0.000000 34 H 4.434700 5.028072 4.942245 0.000000 35 H 2.824038 7.125580 4.716836 3.490259 0.000000 36 H 7.846138 8.837893 8.537014 5.234492 5.212465 37 H 9.101666 8.418598 9.218633 5.621534 6.806422 38 H 10.990877 9.141511 10.837642 6.998562 8.928258 39 H 9.422123 7.418135 9.465288 4.995680 8.072102 40 H 7.124521 6.528387 7.565175 2.751936 5.623871 41 H 3.367034 5.153597 4.130013 3.169724 4.522739 42 H 3.386795 7.792927 4.663302 6.930433 6.063179 43 H 2.135620 7.880967 3.960694 6.556440 4.572390 44 H 2.822171 5.161152 2.695190 3.633992 2.562104 45 H 4.114043 4.606076 3.796264 2.540261 3.070605 46 H 4.258837 7.390660 6.181434 2.647003 3.061424 47 H 4.432417 8.586962 6.758039 3.887959 2.512299 48 H 3.076452 7.832966 5.641107 3.742136 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336582 0.000000 38 H 4.726880 2.457284 0.000000 39 H 6.291997 4.957417 4.303626 0.000000 40 H 4.747618 4.298184 4.956595 2.472029 0.000000 41 H 8.218885 8.789521 10.064169 7.331672 5.454558 42 H 11.095171 12.212034 13.878335 11.570504 9.507103 43 H 9.719803 11.124392 13.085703 11.528677 9.238339 44 H 5.985140 7.000026 8.945201 8.242432 6.076090 45 H 4.836542 5.447695 7.241294 6.599130 4.561780 46 H 5.816537 6.898858 8.475382 6.380341 4.040317 47 H 5.393126 7.007428 8.908375 7.555910 5.157739 48 H 6.714344 8.125766 9.936570 8.085360 5.699916 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950464 2.518402 0.000000 44 H 4.476348 5.985456 4.539441 0.000000 45 H 4.538415 7.176927 6.087816 1.771883 0.000000 46 H 3.518035 6.435724 6.082459 4.762044 4.411696 47 H 4.911817 6.909054 6.005537 4.906322 4.853292 48 H 3.563939 5.171815 4.573330 4.423909 4.756479 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774681 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318872 0.0729688 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4672263962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4247695910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.001063 -0.000457 0.000788 Rot= 1.000000 0.000022 -0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2782 373. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003136 0.000001220 0.000002284 2 9 0.000001931 0.000002301 0.000000656 3 9 0.000001086 -0.000001214 -0.000002424 4 8 0.000001122 -0.000001063 0.000001168 5 7 0.000003055 0.000002222 -0.000003004 6 7 0.000002046 0.000000042 0.000000212 7 7 0.000003979 -0.000001202 0.000000922 8 7 0.000002032 0.000000940 0.000000699 9 7 -0.000001730 -0.000002333 -0.000003430 10 6 0.000005161 -0.000002312 -0.000001030 11 6 -0.000002811 -0.000003125 0.000002691 12 6 -0.000002797 -0.000003948 -0.000000448 13 6 -0.000002934 0.000002509 -0.000002217 14 6 0.000002785 0.000001345 0.000002494 15 6 -0.000000305 0.000002988 0.000002350 16 6 -0.000000457 -0.000002819 0.000000899 17 6 -0.000001696 -0.000000866 0.000001547 18 6 -0.000000124 0.000003042 -0.000000954 19 6 0.000003791 -0.000003857 0.000001494 20 6 0.000000544 -0.000001416 -0.000000128 21 6 0.000000974 0.000000170 -0.000000853 22 6 0.000000296 -0.000000929 -0.000001521 23 6 -0.000002984 -0.000000744 -0.000003004 24 6 -0.000000466 -0.000001855 -0.000001826 25 6 -0.000002819 -0.000000093 0.000000352 26 6 -0.000000066 0.000000742 0.000002381 27 6 0.000001026 -0.000000304 -0.000000605 28 6 -0.000006613 0.000000663 0.000002221 29 6 0.000002153 0.000001209 -0.000000557 30 6 -0.000000158 0.000000737 0.000001024 31 6 -0.000002526 0.000000066 0.000001829 32 1 0.000002672 -0.000001871 -0.000001045 33 1 0.000001823 -0.000000439 0.000000094 34 1 -0.000001824 -0.000000668 -0.000001668 35 1 -0.000000286 0.000003029 0.000000162 36 1 -0.000000198 0.000001948 0.000001696 37 1 0.000000414 0.000000487 0.000000628 38 1 0.000000467 -0.000000985 -0.000000267 39 1 -0.000001070 -0.000002296 -0.000002051 40 1 -0.000000477 -0.000000779 -0.000001762 41 1 -0.000001410 -0.000000233 -0.000001554 42 1 -0.000001820 0.000000879 0.000000442 43 1 0.000000069 0.000001879 0.000000523 44 1 0.000000985 0.000002782 -0.000000231 45 1 0.000002309 -0.000000105 0.000000321 46 1 -0.000003107 0.000001365 0.000000405 47 1 -0.000002914 0.000001370 0.000001210 48 1 -0.000002264 0.000001520 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003962 RMS 0.000000959 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 39 38 40 41 42 43 44 45 46 47 48 DE= -2.18D-07 DEPred=-2.20D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 6.00D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00010 0.00166 0.00293 0.00475 0.00721 Eigenvalues --- 0.00819 0.00919 0.01069 0.01549 0.01580 Eigenvalues --- 0.01723 0.01852 0.01993 0.02052 0.02056 Eigenvalues --- 0.02143 0.02155 0.02163 0.02169 0.02195 Eigenvalues --- 0.02210 0.02218 0.02222 0.02242 0.02251 Eigenvalues --- 0.02263 0.02308 0.02323 0.02400 0.02456 Eigenvalues --- 0.02526 0.02848 0.03123 0.04314 0.04672 Eigenvalues --- 0.04981 0.05054 0.05230 0.05483 0.05521 Eigenvalues --- 0.05782 0.06103 0.06441 0.06878 0.07001 Eigenvalues --- 0.07328 0.08419 0.08940 0.09469 0.12477 Eigenvalues --- 0.13701 0.14730 0.15270 0.15755 0.15847 Eigenvalues --- 0.15942 0.15991 0.15998 0.16007 0.16011 Eigenvalues --- 0.16024 0.16044 0.16164 0.16694 0.18544 Eigenvalues --- 0.18662 0.19940 0.21009 0.21914 0.21987 Eigenvalues --- 0.22456 0.22714 0.23009 0.23538 0.23890 Eigenvalues --- 0.24249 0.24571 0.24635 0.24764 0.24964 Eigenvalues --- 0.25309 0.25518 0.26102 0.26400 0.26529 Eigenvalues --- 0.28526 0.29288 0.29725 0.30766 0.32520 Eigenvalues --- 0.32844 0.33290 0.33455 0.34420 0.34567 Eigenvalues --- 0.34600 0.34781 0.34905 0.34976 0.35319 Eigenvalues --- 0.35410 0.35500 0.35550 0.35556 0.35656 Eigenvalues --- 0.35728 0.36098 0.36234 0.36356 0.36643 Eigenvalues --- 0.38858 0.39463 0.41400 0.41852 0.42666 Eigenvalues --- 0.42986 0.44332 0.45806 0.46069 0.46249 Eigenvalues --- 0.46578 0.46894 0.47297 0.47568 0.48018 Eigenvalues --- 0.48108 0.48443 0.50673 0.52127 0.52661 Eigenvalues --- 0.53226 0.54584 0.55462 0.55929 0.59871 Eigenvalues --- 0.64525 0.65465 1.26530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.55077343D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.52839 0.00712 0.15804 -0.02681 0.33326 Iteration 1 RMS(Cart)= 0.00129165 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 -0.00003 0.00000 -0.00003 3.27521 R2 3.24650 0.00000 0.00001 -0.00004 -0.00004 3.24646 R3 2.55973 0.00000 0.00001 -0.00009 -0.00008 2.55965 R4 2.54166 0.00000 0.00000 0.00014 0.00014 2.54180 R5 2.65426 0.00000 -0.00001 0.00017 0.00016 2.65442 R6 1.84124 0.00000 0.00002 -0.00008 -0.00006 1.84117 R7 2.55562 0.00000 -0.00001 0.00010 0.00010 2.55571 R8 2.54001 0.00000 0.00000 -0.00009 -0.00009 2.53992 R9 2.73584 0.00000 -0.00002 0.00020 0.00019 2.73603 R10 2.49456 0.00000 0.00001 -0.00003 -0.00002 2.49454 R11 2.56897 0.00000 -0.00001 0.00004 0.00003 2.56899 R12 2.49746 0.00000 0.00000 0.00005 0.00005 2.49751 R13 2.46231 0.00000 0.00001 -0.00005 -0.00004 2.46227 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19184 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 -0.00001 -0.00013 -0.00014 2.93565 R19 2.06046 0.00000 0.00000 0.00002 0.00002 2.06049 R20 2.06038 0.00000 0.00001 -0.00001 -0.00001 2.06037 R21 2.95520 0.00000 -0.00003 0.00009 0.00007 2.95527 R22 2.88413 0.00000 0.00002 -0.00013 -0.00011 2.88402 R23 2.90171 0.00000 0.00001 -0.00008 -0.00007 2.90164 R24 2.84685 0.00000 0.00000 -0.00004 -0.00004 2.84681 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 -0.00002 -0.00002 2.06364 R27 2.06422 0.00000 0.00000 0.00003 0.00003 2.06425 R28 2.06410 0.00000 0.00000 0.00003 0.00003 2.06413 R29 2.58136 0.00000 0.00000 0.00003 0.00003 2.58139 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78672 0.00000 -0.00001 0.00003 0.00002 2.78674 R32 2.71252 0.00000 0.00001 0.00004 0.00005 2.71256 R33 2.64613 0.00000 -0.00001 0.00001 0.00000 2.64613 R34 2.64541 0.00000 -0.00001 0.00005 0.00004 2.64545 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64404 0.00000 0.00000 0.00002 0.00002 2.64406 R40 2.61938 0.00000 0.00000 -0.00003 -0.00003 2.61935 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63382 0.00000 -0.00001 0.00007 0.00007 2.63389 R44 2.63596 0.00000 0.00001 -0.00004 -0.00003 2.63592 R45 2.61783 0.00000 0.00000 -0.00007 -0.00006 2.61777 R46 2.04400 0.00000 0.00000 -0.00002 -0.00002 2.04397 R47 2.61716 0.00000 -0.00001 0.00002 0.00001 2.61717 R48 2.62746 0.00000 0.00001 -0.00003 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 -0.00001 -0.00002 2.04686 R50 2.61598 0.00000 -0.00001 0.00006 0.00005 2.61604 R51 2.04729 0.00000 0.00000 0.00000 0.00001 2.04730 A1 1.56336 0.00000 0.00000 0.00003 0.00004 1.56339 A2 1.86043 0.00000 -0.00001 -0.00004 -0.00004 1.86038 A3 1.91279 0.00000 0.00000 0.00005 0.00005 1.91285 A4 2.11320 0.00000 0.00005 0.00009 0.00014 2.11333 A5 2.25532 0.00000 -0.00003 -0.00016 -0.00019 2.25513 A6 1.78844 0.00000 0.00001 -0.00007 -0.00006 1.78838 A7 1.78573 0.00000 0.00001 -0.00003 -0.00002 1.78572 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00887 0.00000 -0.00002 0.00005 0.00004 2.00890 A10 2.12279 0.00000 0.00000 0.00006 0.00006 2.12285 A11 2.15151 0.00000 0.00001 -0.00011 -0.00010 2.15141 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00001 -0.00001 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00002 0.00001 2.20987 A15 1.95448 0.00000 -0.00001 0.00002 0.00001 1.95449 A16 1.90046 0.00000 -0.00002 -0.00029 -0.00031 1.90015 A17 1.86046 0.00000 0.00003 0.00009 0.00012 1.86058 A18 1.93142 0.00000 -0.00002 -0.00006 -0.00008 1.93133 A19 1.91788 0.00000 0.00002 0.00012 0.00014 1.91802 A20 1.89701 0.00000 0.00000 0.00013 0.00014 1.89715 A21 1.91345 0.00000 0.00000 0.00009 0.00009 1.91353 A22 1.92946 0.00000 0.00001 -0.00015 -0.00014 1.92932 A23 1.86972 0.00000 0.00002 -0.00001 0.00001 1.86973 A24 1.91496 0.00000 -0.00001 -0.00002 -0.00003 1.91493 A25 1.90813 0.00000 -0.00001 -0.00006 -0.00007 1.90805 A26 1.92756 0.00000 0.00000 0.00014 0.00014 1.92770 A27 1.94418 0.00000 0.00001 -0.00007 -0.00006 1.94412 A28 1.92658 0.00000 0.00000 0.00003 0.00003 1.92661 A29 1.88491 0.00000 -0.00001 0.00009 0.00009 1.88499 A30 1.91484 0.00000 -0.00003 0.00004 0.00001 1.91485 A31 1.90217 0.00000 0.00001 -0.00011 -0.00010 1.90207 A32 1.88997 0.00000 0.00002 0.00002 0.00004 1.89001 A33 1.92295 0.00000 -0.00002 0.00013 0.00011 1.92306 A34 1.92521 0.00000 0.00001 -0.00006 -0.00004 1.92517 A35 1.92879 0.00000 0.00001 0.00010 0.00010 1.92889 A36 1.89863 0.00000 0.00000 -0.00009 -0.00009 1.89854 A37 1.89673 0.00000 0.00000 0.00001 0.00000 1.89674 A38 1.89079 0.00000 0.00001 -0.00009 -0.00009 1.89070 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14656 0.00000 0.00004 -0.00008 -0.00004 2.14652 A41 2.15173 0.00000 -0.00004 0.00010 0.00005 2.15179 A42 1.92596 0.00000 -0.00001 -0.00005 -0.00005 1.92590 A43 2.10966 0.00000 0.00001 0.00008 0.00008 2.10974 A44 2.24736 0.00000 0.00000 -0.00002 -0.00002 2.24734 A45 1.99294 0.00000 0.00000 0.00003 0.00003 1.99297 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00002 -0.00003 2.20841 A48 2.11334 0.00000 -0.00001 0.00002 0.00001 2.11335 A49 2.09043 0.00000 0.00000 -0.00006 -0.00006 2.09037 A50 2.07941 0.00000 0.00001 0.00004 0.00005 2.07945 A51 2.10629 0.00000 0.00000 -0.00004 -0.00004 2.10625 A52 2.10033 0.00000 -0.00001 0.00006 0.00005 2.10038 A53 2.07642 0.00000 0.00001 -0.00003 -0.00001 2.07640 A54 2.08790 0.00000 0.00000 -0.00002 -0.00001 2.08789 A55 2.09914 0.00000 0.00001 -0.00007 -0.00006 2.09908 A56 2.09610 0.00000 -0.00001 0.00008 0.00007 2.09617 A57 2.09185 0.00000 0.00000 -0.00002 -0.00001 2.09183 A58 2.09278 0.00000 0.00000 -0.00006 -0.00005 2.09272 A59 2.09855 0.00000 -0.00001 0.00007 0.00007 2.09862 A60 2.08781 0.00000 0.00001 -0.00006 -0.00005 2.08776 A61 2.09581 0.00000 -0.00001 0.00009 0.00008 2.09589 A62 2.09956 0.00000 0.00000 -0.00003 -0.00003 2.09953 A63 2.10635 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08530 0.00000 0.00000 0.00002 0.00002 2.08532 A65 2.09151 0.00000 0.00001 -0.00002 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 0.00009 0.00009 2.09938 A67 2.13974 0.00000 0.00000 -0.00009 -0.00008 2.13965 A68 2.04375 0.00000 0.00000 -0.00001 -0.00001 2.04373 A69 2.09303 0.00000 0.00000 -0.00003 -0.00003 2.09299 A70 2.08888 0.00000 -0.00001 0.00009 0.00009 2.08897 A71 2.10127 0.00000 0.00001 -0.00006 -0.00005 2.10122 A72 2.06883 0.00000 0.00000 -0.00004 -0.00004 2.06879 A73 2.07606 0.00000 0.00000 -0.00004 -0.00005 2.07601 A74 2.13830 0.00000 0.00000 0.00009 0.00009 2.13839 A75 2.06196 0.00000 0.00000 -0.00007 -0.00008 2.06188 A76 2.10265 0.00000 0.00000 0.00012 0.00012 2.10277 A77 2.11858 0.00000 0.00000 -0.00005 -0.00005 2.11853 A78 2.08165 0.00000 0.00000 0.00003 0.00004 2.08169 A79 2.11824 0.00000 0.00000 -0.00006 -0.00006 2.11818 A80 2.08329 0.00000 0.00000 0.00003 0.00002 2.08332 A81 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08372 A82 2.05172 0.00000 0.00000 0.00001 0.00001 2.05174 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 -0.00002 0.00011 0.00009 3.14166 A85 3.14181 0.00000 0.00008 -0.00027 -0.00019 3.14162 D1 0.00029 0.00000 -0.00001 -0.00008 -0.00008 0.00021 D2 3.12760 0.00000 -0.00003 0.00030 0.00028 3.12788 D3 0.00804 0.00000 0.00001 0.00009 0.00010 0.00814 D4 -3.11315 0.00000 0.00002 -0.00023 -0.00021 -3.11336 D5 1.26608 0.00000 0.00011 0.00045 0.00057 1.26665 D6 -0.84724 0.00000 0.00012 0.00051 0.00063 -0.84661 D7 -2.94836 0.00000 0.00011 0.00043 0.00053 -2.94782 D8 0.00504 0.00000 -0.00005 0.00001 -0.00004 0.00500 D9 3.08676 0.00000 0.00012 -0.00024 -0.00012 3.08664 D10 -0.00602 0.00000 0.00006 -0.00004 0.00002 -0.00599 D11 -3.13994 0.00000 -0.00003 0.00000 -0.00004 -3.13997 D12 -3.08141 0.00000 -0.00013 0.00023 0.00010 -3.08131 D13 0.06785 0.00000 -0.00022 0.00026 0.00004 0.06789 D14 -1.58161 0.00000 0.00004 0.00109 0.00113 -1.58048 D15 2.55998 0.00000 0.00009 0.00136 0.00145 2.56143 D16 0.51636 0.00000 0.00008 0.00130 0.00138 0.51775 D17 1.48716 0.00000 0.00025 0.00080 0.00104 1.48820 D18 -0.65444 0.00000 0.00029 0.00106 0.00136 -0.65308 D19 -2.69805 0.00000 0.00028 0.00101 0.00129 -2.69676 D20 -0.00262 0.00000 0.00003 0.00002 0.00005 -0.00258 D21 3.13199 0.00000 0.00003 -0.00007 -0.00005 3.13194 D22 -0.00081 0.00000 0.00001 -0.00004 -0.00003 -0.00084 D23 -3.13530 0.00000 0.00001 0.00006 0.00006 -3.13523 D24 0.00405 0.00000 -0.00004 0.00004 0.00000 0.00406 D25 3.13762 0.00000 0.00006 0.00001 0.00007 3.13769 D26 -0.00855 0.00000 0.00000 0.00004 0.00004 -0.00851 D27 -3.13582 0.00000 0.00002 -0.00034 -0.00032 -3.13613 D28 0.01516 0.00000 0.00000 0.00003 0.00003 0.01519 D29 -3.13625 0.00000 -0.00001 0.00005 0.00004 -3.13621 D30 0.95376 0.00000 0.00005 0.00138 0.00144 0.95519 D31 3.07581 0.00000 0.00006 0.00125 0.00130 3.07712 D32 -1.09105 0.00000 0.00004 0.00137 0.00142 -1.08963 D33 3.07768 0.00000 0.00001 0.00098 0.00099 3.07866 D34 -1.08345 0.00000 0.00001 0.00084 0.00086 -1.08260 D35 1.03287 0.00000 -0.00001 0.00097 0.00097 1.03384 D36 -1.11040 0.00000 0.00001 0.00118 0.00119 -1.10921 D37 1.01165 0.00000 0.00002 0.00105 0.00106 1.01272 D38 3.12798 0.00000 0.00000 0.00117 0.00117 3.12915 D39 -1.04270 0.00000 -0.00001 -0.00010 -0.00011 -1.04281 D40 1.08910 0.00000 -0.00005 -0.00007 -0.00012 1.08898 D41 -3.13095 0.00000 -0.00003 0.00003 0.00000 -3.13096 D42 3.12806 0.00000 -0.00001 -0.00010 -0.00012 3.12794 D43 -1.02332 0.00000 -0.00005 -0.00008 -0.00012 -1.02345 D44 1.03981 0.00000 -0.00003 0.00002 -0.00001 1.03980 D45 1.02347 0.00000 0.00001 -0.00011 -0.00010 1.02337 D46 -3.12791 0.00000 -0.00003 -0.00008 -0.00011 -3.12802 D47 -1.06478 0.00000 -0.00001 0.00002 0.00001 -1.06477 D48 -0.02860 0.00000 0.00009 -0.00022 -0.00013 -0.02873 D49 -3.13840 0.00000 0.00008 -0.00004 0.00004 -3.13836 D50 2.04360 0.00000 0.00008 -0.00015 -0.00006 2.04353 D51 -1.06620 0.00000 0.00008 0.00003 0.00011 -1.06609 D52 -2.13092 0.00000 0.00007 -0.00012 -0.00005 -2.13097 D53 1.04246 0.00000 0.00006 0.00006 0.00012 1.04259 D54 1.00722 0.00000 -0.00010 0.00051 0.00041 1.00763 D55 3.10364 0.00000 -0.00011 0.00045 0.00034 3.10398 D56 -1.08913 0.00000 -0.00009 0.00036 0.00027 -1.08886 D57 -1.13135 0.00000 -0.00009 0.00049 0.00040 -1.13095 D58 0.96507 0.00000 -0.00009 0.00043 0.00034 0.96541 D59 3.05548 0.00000 -0.00007 0.00034 0.00027 3.05575 D60 3.08520 0.00000 -0.00010 0.00051 0.00041 3.08562 D61 -1.10156 0.00000 -0.00010 0.00045 0.00034 -1.10122 D62 0.98885 0.00000 -0.00008 0.00035 0.00027 0.98912 D63 2.36951 0.00000 0.00015 -0.00008 0.00007 2.36957 D64 -0.78772 0.00000 0.00013 0.00033 0.00046 -0.78727 D65 -1.76469 0.00000 0.00014 -0.00012 0.00001 -1.76468 D66 1.36126 0.00000 0.00011 0.00029 0.00041 1.36166 D67 0.30948 0.00000 0.00014 -0.00022 -0.00008 0.30940 D68 -2.84775 0.00000 0.00012 0.00019 0.00031 -2.84744 D69 -0.01464 0.00000 -0.00001 -0.00009 -0.00010 -0.01474 D70 3.13761 0.00000 0.00000 -0.00011 -0.00010 3.13750 D71 3.10450 0.00000 -0.00002 0.00027 0.00024 3.10474 D72 -0.02644 0.00000 -0.00001 0.00025 0.00024 -0.02620 D73 2.83200 0.00000 -0.00026 -0.00016 -0.00041 2.83159 D74 -0.30735 0.00000 -0.00026 -0.00011 -0.00036 -0.30771 D75 -0.32074 0.00000 -0.00027 -0.00014 -0.00041 -0.32114 D76 2.82311 0.00000 -0.00027 -0.00009 -0.00036 2.82275 D77 3.13269 0.00000 -0.00001 0.00006 0.00005 3.13274 D78 -0.02738 0.00000 -0.00002 0.00009 0.00007 -0.02731 D79 -0.01114 0.00000 -0.00001 0.00001 0.00000 -0.01114 D80 3.11198 0.00000 -0.00002 0.00004 0.00002 3.11200 D81 -3.13633 0.00000 0.00001 -0.00008 -0.00007 -3.13640 D82 -0.00132 0.00000 0.00001 -0.00001 0.00000 -0.00132 D83 0.00747 0.00000 0.00001 -0.00003 -0.00002 0.00745 D84 -3.14070 0.00000 0.00001 0.00004 0.00005 -3.14066 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13923 0.00000 -0.00001 0.00003 0.00002 3.13925 D87 -3.11609 0.00000 0.00001 -0.00002 0.00000 -3.11610 D88 0.01586 0.00000 0.00001 0.00000 0.00001 0.01586 D89 3.13790 0.00000 -0.00001 0.00005 0.00004 3.13795 D90 0.00034 0.00000 0.00000 -0.00002 -0.00001 0.00033 D91 0.00594 0.00000 0.00000 0.00003 0.00003 0.00597 D92 -3.13163 0.00000 0.00001 -0.00004 -0.00003 -3.13165 D93 -3.14152 0.00000 0.00001 -0.00007 -0.00006 -3.14157 D94 0.00328 0.00000 0.00001 0.00000 0.00001 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00007 0.00007 3.14091 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13500 0.00000 0.00000 -0.00005 -0.00005 -3.13505 D99 3.13837 0.00000 0.00000 -0.00005 -0.00005 3.13832 D100 0.00338 0.00000 0.00000 -0.00012 -0.00012 0.00326 D101 -3.10972 0.00000 -0.00003 0.00012 0.00010 -3.10963 D102 0.02731 0.00000 -0.00002 0.00017 0.00016 0.02747 D103 0.00179 0.00000 -0.00002 -0.00005 -0.00007 0.00171 D104 3.13882 0.00000 -0.00001 0.00000 -0.00001 3.13881 D105 -0.02205 0.00000 0.00002 0.00003 0.00005 -0.02200 D106 3.10882 0.00000 0.00003 -0.00014 -0.00012 3.10871 D107 -3.13281 0.00000 0.00001 0.00020 0.00022 -3.13259 D108 -0.00193 0.00000 0.00002 0.00003 0.00006 -0.00188 D109 3.13912 0.00000 0.00001 -0.00003 -0.00002 3.13910 D110 -0.00048 0.00000 0.00001 0.00006 0.00007 -0.00041 D111 0.00212 0.00000 0.00000 -0.00009 -0.00008 0.00203 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13748 D113 -3.14039 0.00000 0.00000 0.00005 0.00005 -3.14033 D114 0.00068 0.00000 0.00000 0.00007 0.00007 0.00075 D115 -0.00080 0.00000 0.00001 -0.00004 -0.00003 -0.00083 D116 3.14027 0.00000 0.00000 -0.00002 -0.00002 3.14025 D117 0.00069 0.00000 -0.00001 0.00002 0.00001 0.00070 D118 3.14115 0.00000 0.00000 -0.00002 -0.00003 3.14112 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D121 3.13175 0.00000 0.00000 -0.00018 -0.00019 3.13157 D122 0.00069 0.00000 -0.00001 -0.00001 -0.00003 0.00067 D123 -0.00873 0.00000 0.00000 -0.00014 -0.00015 -0.00887 D124 -3.13979 0.00000 -0.00001 0.00003 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.009627 0.000006 NO RMS Displacement 0.001292 0.000004 NO Predicted change in Energy=-9.650881D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992985 7.927820 6.677787 2 9 0 -2.005192 10.813017 2.836260 3 9 0 2.413951 9.468380 0.001486 4 8 0 1.072995 8.392447 4.472630 5 7 0 1.116839 11.170729 5.083278 6 7 0 2.154174 10.907522 5.910144 7 7 0 2.695663 12.554895 4.458871 8 7 0 -0.511707 7.357593 6.486486 9 7 0 3.789776 4.281150 11.978230 10 6 0 3.071635 11.762123 5.497266 11 6 0 1.459782 12.148159 4.226807 12 6 0 -0.104487 10.395698 5.146096 13 6 0 -0.064165 9.168624 4.194275 14 6 0 -1.365249 8.319501 4.372705 15 6 0 -1.374242 7.104589 3.433764 16 6 0 -1.499677 7.859041 5.800764 17 6 0 -2.209530 7.235455 8.040941 18 6 0 -0.891277 7.006571 7.765604 19 6 0 2.997534 4.743363 11.268288 20 6 0 0.109281 6.428217 8.681615 21 6 0 -0.108546 6.398143 10.064514 22 6 0 0.832712 5.843236 10.916569 23 6 0 2.017114 5.315334 10.389610 24 6 0 2.250654 5.347534 9.010437 25 6 0 1.299920 5.901257 8.167367 26 6 0 0.063532 9.651980 2.752324 27 6 0 1.189148 9.324661 1.998329 28 6 0 1.314910 9.799019 0.702903 29 6 0 0.355183 10.600119 0.106890 30 6 0 -0.773377 10.932809 0.847720 31 6 0 -0.897624 10.457877 2.142099 32 1 0 4.044041 11.820003 5.965577 33 1 0 0.787508 12.528043 3.471048 34 1 0 0.903000 7.944047 5.320752 35 1 0 -2.219631 8.957372 4.136417 36 1 0 -2.758015 7.022189 8.946272 37 1 0 -1.011508 6.825559 10.486272 38 1 0 0.658233 5.825431 11.986149 39 1 0 3.169065 4.938548 8.605128 40 1 0 1.474497 5.922507 7.098163 41 1 0 1.962037 8.704076 2.431256 42 1 0 0.487971 10.953769 -0.908255 43 1 0 -1.556257 11.556525 0.433234 44 1 0 -0.946548 11.044084 4.902334 45 1 0 -0.208393 10.061114 6.178577 46 1 0 -0.495698 6.481818 3.615015 47 1 0 -2.271379 6.503895 3.599733 48 1 0 -1.365032 7.427161 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904836 0.000000 3 F 8.728188 5.419669 0.000000 4 O 4.648740 4.244067 4.790295 0.000000 5 N 5.472620 3.863176 5.514082 2.844936 0.000000 6 N 5.996761 5.172816 6.086941 3.092086 1.352424 7 N 7.661209 5.269254 5.429016 4.467573 2.190544 8 N 2.553135 5.243530 7.420924 2.763661 4.377346 9 N 9.348730 12.642095 13.124125 8.978736 10.106991 10 C 7.271528 5.809985 5.991444 4.049587 2.083833 11 C 6.606489 3.965132 5.093623 3.783570 1.344069 12 C 4.096330 3.020294 5.802539 2.419305 1.447845 13 C 4.035518 2.883715 4.879589 1.404659 2.488678 14 C 2.848919 2.997968 5.891505 2.441381 3.846449 15 C 3.717758 3.808877 5.631913 2.954115 5.045779 16 C 1.733167 4.215425 7.179003 2.943994 4.281147 17 C 1.717952 6.318971 9.539149 4.984620 5.941286 18 C 2.539532 6.326789 8.790139 4.077093 5.344867 19 C 8.191446 11.531135 12.231402 7.949883 9.116052 20 C 3.985999 7.606947 9.481494 4.743680 6.037766 21 C 4.704235 8.679633 10.819144 6.053301 7.006558 22 C 6.078546 9.901707 11.609523 6.934015 7.905074 23 C 6.760459 10.171359 11.194569 6.735773 7.953194 24 C 6.292446 9.279234 9.908038 5.590176 7.114612 25 C 4.975423 7.966797 8.980370 4.461906 6.108392 26 C 5.265385 2.373746 3.622884 2.359002 2.974794 27 C 6.429520 3.622311 2.346951 2.646636 3.595846 28 C 7.599906 4.074614 1.345065 4.030857 4.594399 29 C 7.843984 3.614714 2.351695 4.944568 5.066572 30 C 6.924326 2.342223 3.608285 4.796092 4.644294 31 C 5.600374 1.354507 4.065447 3.685202 3.635485 32 H 8.073169 6.884756 6.614961 4.775368 3.125463 33 H 6.762939 3.338180 4.903542 4.264718 2.133083 34 H 4.125591 4.781346 5.735953 0.974306 3.242467 35 H 2.848967 2.275919 6.231281 3.357613 4.114307 36 H 2.453855 7.229756 10.618017 6.047125 6.866411 37 H 4.432358 8.683888 11.342355 6.554707 7.252772 38 H 6.777178 10.755943 12.648548 7.950759 8.742549 39 H 7.114861 9.724308 9.752550 5.779314 7.446821 40 H 4.914916 7.361327 7.988655 3.627014 5.633073 41 H 6.571745 4.511160 2.586923 2.248270 3.719134 42 H 8.878145 4.500785 2.596808 5.988034 6.028351 43 H 7.363839 2.555168 4.506585 5.765508 5.377471 44 H 4.129314 2.332977 6.147691 3.360711 2.075174 45 H 3.543177 3.868453 6.736800 2.708627 2.046256 46 H 4.208080 4.652345 5.517536 2.616641 5.171263 47 H 3.467376 4.384321 6.609680 3.938708 5.954852 48 H 4.613462 3.474589 4.914609 3.348455 5.237031 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 4.476728 6.435091 0.000000 9 N 9.132671 11.233553 7.624074 0.000000 10 C 1.320055 1.359451 5.763574 9.923890 0.000000 11 C 2.203403 1.321623 5.651765 11.287306 2.088339 12 C 2.438706 3.602117 3.345528 9.961479 3.475369 13 C 3.299849 4.376470 2.955395 9.966455 4.272852 14 C 4.631189 5.868304 2.474242 10.036263 5.727322 15 C 5.748433 6.879013 3.182309 10.375298 6.761397 16 C 4.759814 6.438369 1.302977 8.884858 6.018559 17 C 6.088208 8.073944 2.305179 7.760273 7.406193 18 C 5.285349 7.388133 1.379649 6.861953 6.592821 19 C 8.210836 10.367224 6.481867 1.159873 9.086979 20 C 5.650382 7.877635 2.463322 5.387357 6.882309 21 C 6.535533 8.785922 3.726307 4.831240 7.729526 22 C 7.242758 9.498359 4.870972 3.508770 8.331557 23 C 7.166377 9.383248 5.079383 2.595300 8.161380 24 C 6.366678 8.535856 4.247505 3.509113 7.359574 25 C 5.557652 7.744155 2.868495 4.831854 6.679683 26 C 3.989862 4.274029 4.420303 11.306992 4.586512 27 C 4.328859 4.331081 5.187082 11.480362 4.661281 28 C 5.389666 4.858870 6.538113 12.794719 5.470446 29 C 6.083471 5.314012 7.208656 13.880004 6.146992 30 C 5.848019 5.263630 6.681791 13.746097 6.090168 31 C 4.869683 4.761998 5.351111 12.524901 5.358472 32 H 2.099355 2.151361 6.398382 9.646293 1.080851 33 H 3.231571 2.148853 6.124898 12.222807 3.147924 34 H 3.270321 5.021593 1.924645 8.128488 4.394523 35 H 5.106796 6.099693 3.316493 10.930419 6.141338 36 H 6.960135 8.971633 3.347976 7.718784 8.267250 37 H 6.901080 9.104832 4.065852 5.634916 8.119846 38 H 8.061223 10.300327 5.827742 3.491622 9.120001 39 H 6.627337 8.684717 4.887587 3.492173 7.498632 40 H 5.169499 7.241939 2.525594 5.645319 6.262175 41 H 4.122469 4.413416 4.937339 10.679308 4.470266 42 H 7.019184 6.020261 8.283359 14.882449 6.954097 43 H 6.647184 5.939808 7.440697 14.655992 6.863241 44 H 3.263252 3.967986 4.035944 10.873746 4.124963 45 H 2.523923 4.196412 2.737852 9.112042 3.757153 46 H 5.645910 6.912246 3.002097 9.651508 6.644574 47 H 6.656985 7.875546 3.486917 10.577212 7.732877 48 H 6.073510 6.860188 4.184772 11.331337 6.937549 11 12 13 14 15 11 C 0.000000 12 C 2.522528 0.000000 13 C 3.346805 1.553480 0.000000 14 C 4.760326 2.549166 1.563862 0.000000 15 C 5.839368 3.921194 2.560258 1.535482 0.000000 16 C 5.443554 2.968127 2.521212 1.506468 2.487493 17 C 7.221227 4.774774 4.810049 3.917131 4.684113 18 C 6.669819 4.355116 4.255934 3.668814 4.359782 19 C 10.333351 8.891157 8.888116 8.909080 9.277262 20 C 7.374748 5.318506 5.260812 4.931318 5.495295 21 C 8.342731 6.338083 6.491320 6.137394 6.787334 22 C 9.214021 7.409562 7.553266 7.333831 7.902786 23 C 9.218365 7.603008 7.586946 7.527851 7.942703 24 C 8.352071 6.779659 6.569211 6.589074 6.879418 25 C 7.387649 5.594680 5.321830 5.229769 5.568317 26 C 3.217845 2.512268 1.526159 2.538218 3.003458 27 C 3.607145 3.567779 2.533243 3.629456 3.682413 28 C 4.237611 4.702412 3.806432 4.779087 4.684986 29 C 4.537651 5.064255 4.351063 5.134032 5.126181 30 C 4.228747 4.383142 3.848994 4.427777 4.658748 31 C 3.572173 3.107560 2.562860 3.125208 3.624929 32 H 3.131996 4.462116 5.200450 6.637105 7.615970 33 H 1.080479 2.854528 3.540353 4.812397 5.838528 34 H 4.379644 2.656337 1.924565 2.486908 3.074288 35 H 4.871075 2.749921 2.166566 1.092099 2.154347 36 H 8.144859 5.732636 5.869028 4.953820 5.684133 37 H 8.580108 6.487377 6.780608 6.303388 7.067341 38 H 10.041253 8.261684 8.509530 8.263135 8.883158 39 H 8.606384 7.243034 6.913968 7.064294 7.216397 40 H 6.855921 5.129639 4.619234 4.608455 4.789619 41 H 3.916373 3.808210 2.725718 3.871428 3.833294 42 H 5.360956 6.108815 5.433913 6.185656 6.094027 43 H 4.882389 5.066184 4.698280 5.102376 5.371782 44 H 2.732352 1.090362 2.190273 2.806985 4.226020 45 H 3.308772 1.090303 2.180549 2.762735 4.199315 46 H 6.025415 4.220867 2.782210 2.169630 1.092033 47 H 6.795035 4.715166 3.510848 2.171401 1.092352 48 H 5.800036 4.242168 2.824806 2.174047 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.431284 0.000000 18 C 2.226533 1.366012 0.000000 19 C 7.734738 6.613608 5.702084 0.000000 20 C 3.596568 2.537515 1.474682 4.227484 0.000000 21 C 4.716888 3.034810 2.503566 3.719557 1.400272 22 C 5.972852 4.411660 3.775456 2.453545 2.420862 23 C 6.316309 5.202656 4.266665 1.435427 2.792057 24 C 5.538469 4.939373 3.764803 2.453721 2.421049 25 C 4.155895 3.756635 2.486860 3.719990 1.399913 26 C 3.866683 6.243065 5.748288 10.257901 6.749165 27 C 4.882247 7.240784 6.554629 10.497176 7.363547 28 C 6.137882 8.534654 7.908651 11.832930 8.745038 29 C 6.585911 8.991545 8.551207 12.878681 9.538928 30 C 5.874369 8.214340 7.955272 12.693197 9.079667 31 C 4.527941 6.848462 6.598132 11.450557 7.747082 32 H 6.815364 8.026977 7.125067 8.904649 7.206286 33 H 5.697225 7.607735 7.193620 11.237545 8.050955 34 H 2.451631 4.193968 3.174207 7.071396 3.771357 35 H 2.120075 4.267365 4.329105 9.789805 5.699060 36 H 3.489693 1.079789 2.208831 6.611441 2.940107 37 H 4.822902 2.753710 2.729333 4.584703 2.161212 38 H 6.859383 5.077096 4.648557 2.675542 3.403623 39 H 6.179877 5.875659 4.633346 2.675806 3.404003 40 H 3.778772 4.023024 2.686552 4.593470 2.151018 41 H 4.904195 7.143345 6.283167 9.739232 6.905015 42 H 7.651080 10.059348 9.629046 13.897312 10.610827 43 H 6.518050 8.773574 8.654936 13.585087 9.854408 44 H 3.355239 5.094273 4.950038 9.786738 6.058380 45 H 2.580559 3.931576 3.509304 8.028798 4.423128 46 H 2.771681 4.805623 4.202289 8.590547 5.102873 47 H 2.697496 4.501481 4.417222 9.469301 5.612379 48 H 3.440406 5.716683 5.412577 10.249619 6.538579 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407611 1.399705 0.000000 24 C 2.789387 2.426854 1.399177 0.000000 25 C 2.414505 2.789222 2.407495 1.386099 0.000000 26 C 8.005322 9.041740 8.997284 7.904159 6.702184 27 C 8.678241 9.580312 9.336693 8.131051 7.056132 28 C 10.061408 10.963562 10.697140 9.471348 8.420866 29 C 10.817852 11.819692 11.680124 10.509786 9.377799 30 C 10.293419 11.395832 11.418867 10.342630 9.120982 31 C 8.936931 10.063811 10.147062 9.121476 7.867391 32 H 7.965038 8.399208 8.123498 7.374298 6.885465 33 H 9.047230 10.006221 10.069836 9.186149 8.138321 34 H 5.090808 5.977584 5.817620 4.708697 3.526153 35 H 6.793281 8.061334 8.385516 7.534617 6.162438 36 H 2.942717 4.262079 5.272422 5.281604 4.281356 37 H 1.084391 2.133368 3.385657 3.873544 3.402110 38 H 2.146772 1.083864 2.157706 3.408673 3.873062 39 H 3.873365 3.408777 2.157158 1.083985 2.147591 40 H 3.395806 3.872776 3.390681 2.142383 1.083572 41 H 8.238402 9.025537 8.649971 7.391569 6.418502 42 H 11.895849 12.886538 12.718962 11.528980 10.418928 43 H 11.021176 12.175761 12.282136 11.252224 9.997831 44 H 6.995364 8.147736 8.468297 7.716818 6.492744 45 H 5.341145 6.428293 6.723697 6.023635 4.851257 46 H 6.461651 7.448836 7.319156 6.159515 4.928003 47 H 6.817802 7.975459 8.118268 7.145745 5.829291 48 H 7.844251 8.946360 8.938054 7.824652 6.542604 26 27 28 29 30 26 C 0.000000 27 C 1.393793 0.000000 28 C 2.405763 1.385264 0.000000 29 C 2.825305 2.428957 1.384944 0.000000 30 C 2.443042 2.785954 2.380629 1.390381 0.000000 31 C 1.394871 2.378963 2.720421 2.394125 1.384346 32 H 5.556057 5.487823 6.263247 7.029936 7.084284 33 H 3.051629 3.548503 3.922799 3.901456 3.444268 34 H 3.196649 3.609221 4.993507 5.877004 5.634798 35 H 2.758809 4.040556 4.999036 5.056221 4.099942 36 H 7.296706 8.315972 9.604823 10.031364 9.209684 37 H 8.304114 9.117762 10.486562 11.128644 10.479880 38 H 10.012975 10.596369 11.980495 12.806494 12.336913 39 H 8.131180 8.173608 9.460826 10.592043 10.566522 40 H 5.897975 6.137132 7.480117 8.485918 8.320102 41 H 2.146143 1.081624 2.145897 3.402886 3.867470 42 H 3.908279 3.404978 2.147816 1.083153 2.162149 43 H 3.410159 3.868848 3.377152 2.162132 1.083385 44 H 2.753317 3.993853 4.929463 4.988777 4.059835 45 H 3.461292 4.468776 5.689653 6.121562 5.431123 46 H 3.332702 3.678878 4.771008 5.476436 5.248462 47 H 4.010031 4.743044 5.666651 5.989810 5.425206 48 H 2.668657 3.205921 3.956624 4.270884 3.875431 31 32 33 34 35 31 C 0.000000 32 H 6.394874 0.000000 33 H 2.981838 4.162812 0.000000 34 H 4.434571 5.030405 4.944467 0.000000 35 H 2.824273 7.125592 4.715431 3.490029 0.000000 36 H 7.846131 8.841466 8.535996 5.234238 5.212437 37 H 9.101205 8.422572 9.217816 5.621295 6.806236 38 H 10.990249 9.145812 10.837373 6.998283 8.928015 39 H 9.421873 7.422078 9.467366 4.995518 8.072074 40 H 7.124543 6.531904 7.567101 2.751804 5.623960 41 H 3.367060 5.151230 4.133208 3.169920 4.523061 42 H 3.386805 7.787526 4.663299 6.930455 6.063450 43 H 2.135660 7.876521 3.957954 6.556354 4.572660 44 H 2.822220 5.161251 2.694005 3.634024 2.561588 45 H 4.114075 4.606761 3.795822 2.540281 3.071440 46 H 4.259117 7.391252 6.182571 2.646510 3.061401 47 H 4.432366 8.587360 6.757492 3.887496 2.512023 48 H 3.076570 7.831874 5.640975 3.741538 2.474077 36 37 38 39 40 36 H 0.000000 37 H 2.336782 0.000000 38 H 4.726926 2.457218 0.000000 39 H 6.291916 4.957489 4.303735 0.000000 40 H 4.747522 4.298257 4.956624 2.471979 0.000000 41 H 8.219067 8.789430 10.063920 7.331631 5.454800 42 H 11.095290 12.211708 13.877842 11.570464 9.507343 43 H 9.719889 11.123955 13.085078 11.528493 9.238447 44 H 5.984186 6.998609 8.943718 8.241755 6.075662 45 H 4.836918 5.447022 7.240162 6.598185 4.561340 46 H 5.816561 6.899159 8.475747 6.380706 4.040646 47 H 5.393601 7.008222 8.909261 7.556635 5.158354 48 H 6.714618 8.126058 9.936841 8.085555 5.700135 41 42 43 44 45 41 H 0.000000 42 H 4.287928 0.000000 43 H 4.950449 2.518288 0.000000 44 H 4.476799 5.985729 4.539515 0.000000 45 H 4.538142 7.176695 6.087854 1.771976 0.000000 46 H 3.518548 6.436298 6.082858 4.761799 4.412002 47 H 4.912020 6.909222 6.005596 4.905635 4.853880 48 H 3.563928 5.172097 4.573625 4.423565 4.756795 46 47 48 46 H 0.000000 47 H 1.775884 0.000000 48 H 1.774687 1.771096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319027 0.0729671 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4970318236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4545721589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.001162 -0.000129 0.000086 Rot= 1.000000 0.000004 0.000019 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2804 2685. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775711 A.U. after 7 cycles NFock= 7 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 -0.000018467 0.000000455 -0.000003421 2 9 -0.000032399 0.000004736 0.000009713 3 9 -0.000040663 0.000008504 0.000022906 4 8 -0.000026453 0.000047086 -0.000057533 5 7 -0.000036564 -0.000068962 0.000042944 6 7 -0.000033524 0.000004710 -0.000022678 7 7 -0.000015401 -0.000011202 -0.000002993 8 7 0.000006754 -0.000019008 0.000009989 9 7 0.000005415 -0.000015157 0.000009270 10 6 0.000013706 0.000027803 -0.000011411 11 6 0.000046833 0.000023677 -0.000003653 12 6 0.000055144 0.000063696 0.000001936 13 6 0.000028472 -0.000064384 0.000036909 14 6 0.000015514 0.000009172 -0.000036919 15 6 -0.000027807 -0.000032931 -0.000018193 16 6 -0.000018221 0.000038025 0.000009686 17 6 0.000028297 0.000011945 0.000001159 18 6 -0.000004867 -0.000012737 0.000019170 19 6 -0.000007914 0.000021066 -0.000019370 20 6 0.000004063 0.000002209 -0.000017882 21 6 0.000003356 -0.000002534 -0.000011843 22 6 -0.000002598 -0.000000511 -0.000001333 23 6 0.000018325 -0.000023615 0.000013205 24 6 -0.000010946 -0.000003946 0.000007265 25 6 -0.000017486 0.000014184 0.000003304 26 6 0.000008815 -0.000002515 -0.000029986 27 6 -0.000034755 -0.000003007 0.000020992 28 6 0.000054155 0.000000661 -0.000053882 29 6 -0.000008783 -0.000007503 0.000020548 30 6 -0.000012734 0.000003691 0.000009983 31 6 0.000027071 0.000002489 -0.000035595 32 1 0.000001105 -0.000009458 0.000002883 33 1 0.000005548 0.000001952 0.000002987 34 1 0.000003157 -0.000005652 0.000040700 35 1 0.000007343 0.000008912 0.000005987 36 1 -0.000001981 -0.000003438 -0.000007087 37 1 0.000001410 0.000001563 -0.000005618 38 1 0.000009857 -0.000004603 -0.000004048 39 1 -0.000000437 -0.000000579 0.000007285 40 1 -0.000005191 -0.000001652 0.000000944 41 1 0.000000474 -0.000004523 0.000010972 42 1 0.000007547 -0.000002119 -0.000003079 43 1 -0.000001835 0.000001119 0.000006079 44 1 -0.000002626 -0.000008746 0.000014861 45 1 -0.000002260 -0.000005354 -0.000001183 46 1 0.000007618 0.000004757 0.000001829 47 1 0.000002276 0.000004807 0.000001408 48 1 0.000001657 0.000006918 0.000012791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068962 RMS 0.000020928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000046484 RMS 0.000011306 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 39 38 40 41 42 43 44 45 46 47 48 49 DE= 1.17D-07 DEPred=-9.65D-09 R=-1.22D+01 Trust test=-1.22D+01 RLast= 5.18D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00022 0.00290 0.00357 0.00473 0.00643 Eigenvalues --- 0.00742 0.00999 0.01267 0.01538 0.01591 Eigenvalues --- 0.01719 0.01847 0.01979 0.02035 0.02133 Eigenvalues --- 0.02136 0.02159 0.02169 0.02185 0.02206 Eigenvalues --- 0.02216 0.02218 0.02240 0.02246 0.02253 Eigenvalues --- 0.02263 0.02315 0.02384 0.02410 0.02477 Eigenvalues --- 0.02564 0.02890 0.03094 0.04336 0.04667 Eigenvalues --- 0.04875 0.04964 0.05160 0.05551 0.05562 Eigenvalues --- 0.05790 0.06307 0.06509 0.06880 0.07097 Eigenvalues --- 0.07441 0.08396 0.08909 0.09482 0.12426 Eigenvalues --- 0.13675 0.14251 0.15523 0.15777 0.15857 Eigenvalues --- 0.15943 0.15994 0.15999 0.16008 0.16011 Eigenvalues --- 0.16024 0.16035 0.16189 0.16774 0.18563 Eigenvalues --- 0.19124 0.20221 0.20857 0.21964 0.22114 Eigenvalues --- 0.22606 0.22764 0.23236 0.23373 0.23815 Eigenvalues --- 0.24210 0.24415 0.24580 0.24737 0.24970 Eigenvalues --- 0.25306 0.25502 0.26038 0.26453 0.26911 Eigenvalues --- 0.28754 0.29099 0.30264 0.30555 0.32447 Eigenvalues --- 0.32808 0.33199 0.33905 0.34109 0.34553 Eigenvalues --- 0.34570 0.34815 0.34913 0.35054 0.35308 Eigenvalues --- 0.35386 0.35501 0.35539 0.35561 0.35647 Eigenvalues --- 0.35705 0.36093 0.36142 0.36400 0.36551 Eigenvalues --- 0.38851 0.39385 0.40583 0.41895 0.42672 Eigenvalues --- 0.43051 0.44414 0.45774 0.46102 0.46403 Eigenvalues --- 0.46492 0.46885 0.47569 0.47997 0.48103 Eigenvalues --- 0.48130 0.49918 0.50681 0.52528 0.52659 Eigenvalues --- 0.53353 0.54554 0.55226 0.56267 0.60330 Eigenvalues --- 0.63828 0.65836 1.26093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.11072639D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04280 0.69425 0.00445 0.27776 -0.01927 Iteration 1 RMS(Cart)= 0.00123581 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27521 0.00000 0.00002 0.00000 0.00002 3.27523 R2 3.24646 0.00001 0.00003 -0.00001 0.00002 3.24648 R3 2.55965 0.00003 0.00008 0.00000 0.00008 2.55973 R4 2.54180 -0.00005 -0.00013 0.00000 -0.00013 2.54167 R5 2.65442 -0.00004 -0.00016 0.00000 -0.00016 2.65426 R6 1.84117 0.00004 0.00007 0.00000 0.00006 1.84124 R7 2.55571 -0.00003 -0.00009 0.00000 -0.00009 2.55562 R8 2.53992 0.00003 0.00009 -0.00001 0.00008 2.54000 R9 2.73603 -0.00004 -0.00018 0.00000 -0.00018 2.73586 R10 2.49454 0.00002 0.00002 0.00001 0.00003 2.49457 R11 2.56899 -0.00001 -0.00003 0.00000 -0.00003 2.56897 R12 2.49751 -0.00002 -0.00005 0.00000 -0.00005 2.49746 R13 2.46227 0.00002 0.00004 0.00000 0.00004 2.46231 R14 2.60716 0.00000 0.00001 0.00000 0.00001 2.60717 R15 2.19184 0.00002 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93565 0.00003 0.00013 0.00000 0.00013 2.93578 R19 2.06049 -0.00001 -0.00002 0.00001 -0.00002 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95527 -0.00001 -0.00007 -0.00001 -0.00008 2.95519 R22 2.88402 0.00002 0.00011 0.00000 0.00011 2.88413 R23 2.90164 0.00002 0.00007 0.00000 0.00007 2.90171 R24 2.84681 0.00001 0.00004 0.00000 0.00004 2.84685 R25 2.06377 0.00000 -0.00001 0.00000 -0.00001 2.06376 R26 2.06364 0.00001 0.00002 0.00000 0.00001 2.06366 R27 2.06425 -0.00001 -0.00003 0.00000 -0.00002 2.06422 R28 2.06413 -0.00001 -0.00003 0.00000 -0.00003 2.06410 R29 2.58139 -0.00001 -0.00003 0.00000 -0.00003 2.58136 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04050 R31 2.78674 -0.00001 -0.00002 -0.00001 -0.00004 2.78671 R32 2.71256 -0.00001 -0.00004 0.00001 -0.00004 2.71253 R33 2.64613 -0.00001 0.00000 0.00000 0.00000 2.64613 R34 2.64545 -0.00002 -0.00004 -0.00001 -0.00005 2.64540 R35 2.61840 0.00001 0.00001 -0.00001 0.00000 2.61840 R36 2.04920 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64506 -0.00001 0.00001 0.00001 0.00001 2.64507 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64406 -0.00001 -0.00002 0.00000 -0.00002 2.64404 R40 2.61935 0.00002 0.00003 0.00000 0.00003 2.61937 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63389 -0.00003 -0.00006 0.00000 -0.00006 2.63382 R44 2.63592 0.00001 0.00003 0.00001 0.00004 2.63596 R45 2.61777 0.00002 0.00006 0.00000 0.00006 2.61784 R46 2.04397 0.00001 0.00002 0.00000 0.00002 2.04399 R47 2.61717 0.00000 -0.00001 -0.00001 -0.00001 2.61715 R48 2.62744 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04686 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61604 -0.00002 -0.00005 0.00000 -0.00005 2.61598 R51 2.04730 0.00000 -0.00001 0.00000 -0.00001 2.04729 A1 1.56339 -0.00001 -0.00003 0.00000 -0.00003 1.56336 A2 1.86038 0.00001 0.00004 0.00001 0.00004 1.86043 A3 1.91285 -0.00002 -0.00005 -0.00001 -0.00005 1.91279 A4 2.11333 -0.00001 -0.00013 0.00001 -0.00011 2.11322 A5 2.25513 0.00003 0.00018 0.00000 0.00017 2.25531 A6 1.78838 0.00001 0.00006 0.00001 0.00007 1.78844 A7 1.78572 0.00000 0.00001 0.00000 0.00002 1.78573 A8 1.95760 0.00000 0.00001 -0.00002 -0.00001 1.95760 A9 2.00890 0.00000 -0.00004 -0.00001 -0.00004 2.00886 A10 2.12285 -0.00001 -0.00006 0.00000 -0.00006 2.12279 A11 2.15141 0.00001 0.00010 0.00000 0.00010 2.15151 A12 1.92892 0.00001 0.00001 0.00001 0.00002 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20987 -0.00001 -0.00001 0.00000 -0.00001 2.20986 A15 1.95449 0.00002 -0.00001 0.00001 0.00000 1.95449 A16 1.90015 0.00000 0.00029 0.00000 0.00029 1.90044 A17 1.86058 -0.00001 -0.00011 -0.00001 -0.00012 1.86046 A18 1.93133 0.00000 0.00008 0.00001 0.00009 1.93143 A19 1.91802 -0.00001 -0.00013 -0.00003 -0.00016 1.91786 A20 1.89715 0.00000 -0.00013 0.00001 -0.00012 1.89703 A21 1.91353 -0.00002 -0.00008 -0.00001 -0.00009 1.91344 A22 1.92932 0.00003 0.00014 0.00001 0.00014 1.92946 A23 1.86973 -0.00001 -0.00001 0.00001 0.00000 1.86973 A24 1.91493 0.00000 0.00002 -0.00003 0.00000 1.91492 A25 1.90805 0.00003 0.00007 0.00001 0.00007 1.90813 A26 1.92770 -0.00003 -0.00014 0.00002 -0.00012 1.92758 A27 1.94412 0.00001 0.00006 0.00003 0.00009 1.94421 A28 1.92661 0.00001 -0.00002 0.00001 -0.00001 1.92660 A29 1.88499 -0.00001 -0.00009 -0.00001 -0.00010 1.88489 A30 1.91485 -0.00001 -0.00002 -0.00002 -0.00003 1.91481 A31 1.90207 0.00001 0.00009 0.00000 0.00010 1.90217 A32 1.89001 0.00000 -0.00004 0.00000 -0.00004 1.88997 A33 1.92306 -0.00001 -0.00011 -0.00001 -0.00011 1.92294 A34 1.92517 0.00000 0.00004 -0.00001 0.00004 1.92521 A35 1.92889 -0.00001 -0.00010 0.00001 -0.00009 1.92880 A36 1.89854 0.00001 0.00008 0.00000 0.00008 1.89862 A37 1.89674 0.00001 0.00000 0.00001 0.00001 1.89674 A38 1.89070 0.00001 0.00008 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-3.12802 -0.00001 0.00009 -0.00001 0.00008 -3.12794 D47 -1.06477 -0.00001 -0.00002 -0.00002 -0.00004 -1.06481 D48 -0.02873 0.00001 0.00012 0.00002 0.00014 -0.02859 D49 -3.13836 0.00000 -0.00006 0.00001 -0.00005 -3.13841 D50 2.04353 0.00000 0.00006 0.00001 0.00007 2.04360 D51 -1.06609 -0.00001 -0.00012 0.00001 -0.00012 -1.06621 D52 -2.13097 -0.00001 0.00004 -0.00001 0.00004 -2.13094 D53 1.04259 -0.00001 -0.00014 -0.00001 -0.00015 1.04243 D54 1.00763 0.00000 -0.00039 0.00002 -0.00038 1.00725 D55 3.10398 0.00001 -0.00033 0.00001 -0.00033 3.10366 D56 -1.08886 0.00001 -0.00026 0.00001 -0.00026 -1.08912 D57 -1.13095 -0.00001 -0.00040 0.00000 -0.00040 -1.13135 D58 0.96541 -0.00001 -0.00034 -0.00001 -0.00035 0.96506 D59 3.05575 0.00000 -0.00027 -0.00001 -0.00028 3.05547 D60 3.08562 0.00000 -0.00041 0.00002 -0.00039 3.08523 D61 -1.10122 0.00000 -0.00034 0.00001 -0.00034 -1.10155 D62 0.98912 0.00000 -0.00027 0.00001 -0.00027 0.98886 D63 2.36957 -0.00001 0.00003 0.00000 0.00004 2.36961 D64 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0.00000 0.00002 0.00002 -0.00130 D83 0.00745 0.00000 0.00002 0.00002 0.00004 0.00749 D84 -3.14066 0.00000 -0.00004 0.00001 -0.00004 -3.14069 D85 0.00729 0.00000 -0.00001 -0.00001 -0.00001 0.00727 D86 3.13925 0.00000 -0.00002 0.00000 -0.00003 3.13922 D87 -3.11610 0.00000 0.00001 -0.00001 0.00000 -3.11610 D88 0.01586 0.00000 -0.00001 0.00000 -0.00001 0.01585 D89 3.13795 0.00000 -0.00005 -0.00002 -0.00007 3.13788 D90 0.00033 0.00000 0.00001 0.00001 0.00002 0.00034 D91 0.00597 0.00000 -0.00003 -0.00002 -0.00006 0.00591 D92 -3.13165 0.00000 0.00003 0.00000 0.00003 -3.13162 D93 -3.14157 0.00000 0.00006 0.00003 0.00009 -3.14148 D94 0.00329 0.00000 -0.00001 0.00001 0.00001 0.00330 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14091 0.00000 -0.00006 -0.00001 -0.00007 3.14084 D97 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 D98 -3.13505 0.00000 0.00005 0.00000 0.00004 -3.13501 D99 3.13832 0.00000 0.00005 0.00000 0.00005 3.13837 D100 0.00326 0.00000 0.00011 0.00001 0.00012 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D119 -3.14038 0.00000 0.00000 0.00000 -0.00001 -3.14038 D120 0.00004 0.00000 0.00004 -0.00001 0.00003 0.00007 D121 3.13157 0.00001 0.00018 -0.00003 0.00015 3.13172 D122 0.00067 0.00000 0.00002 -0.00001 0.00002 0.00068 D123 -0.00887 0.00000 0.00014 -0.00002 0.00012 -0.00876 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.009148 0.000006 NO RMS Displacement 0.001236 0.000004 NO Predicted change in Energy=-1.178876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992833 7.928267 6.677833 2 9 0 -2.006094 10.812566 2.835468 3 9 0 2.413204 9.468092 0.000830 4 8 0 1.073053 8.393393 4.472364 5 7 0 1.116926 11.170638 5.083884 6 7 0 2.152748 10.907627 5.912628 7 7 0 2.697556 12.553392 4.460820 8 7 0 -0.511495 7.358167 6.486451 9 7 0 3.789828 4.280793 11.977914 10 6 0 3.071390 11.761358 5.500533 11 6 0 1.461854 12.147145 4.227090 12 6 0 -0.104828 10.396370 5.145640 13 6 0 -0.064316 9.169100 4.193967 14 6 0 -1.365196 8.319785 4.372593 15 6 0 -1.374080 7.104591 3.433957 16 6 0 -1.499519 7.859638 5.800785 17 6 0 -2.209253 7.235919 8.040940 18 6 0 -0.891022 7.007052 7.765561 19 6 0 2.997731 4.743235 11.267948 20 6 0 0.109548 6.428576 8.681451 21 6 0 -0.108434 6.397950 10.064312 22 6 0 0.832778 5.842869 10.916303 23 6 0 2.017336 5.315303 10.389336 24 6 0 2.251011 5.348071 9.010210 25 6 0 1.300321 5.901995 8.167200 26 6 0 0.063073 9.652170 2.751832 27 6 0 1.188653 9.324829 1.997855 28 6 0 1.314234 9.798749 0.702216 29 6 0 0.354217 10.599379 0.106056 30 6 0 -0.774384 10.932068 0.846847 31 6 0 -0.898375 10.457586 2.141387 32 1 0 4.043049 11.819017 5.970418 33 1 0 0.791032 12.526759 3.469916 34 1 0 0.903509 7.945457 5.320861 35 1 0 -2.219637 8.957548 4.136250 36 1 0 -2.757800 7.022432 8.946176 37 1 0 -1.011513 6.825102 10.486078 38 1 0 0.658212 5.824646 11.985856 39 1 0 3.169570 4.939407 8.604918 40 1 0 1.475028 5.923630 7.098027 41 1 0 1.961699 8.704581 2.431015 42 1 0 0.486877 10.952653 -0.909246 43 1 0 -1.557491 11.555397 0.432214 44 1 0 -0.946508 11.045042 4.901364 45 1 0 -0.209649 10.061798 6.178036 46 1 0 -0.495201 6.482262 3.615151 47 1 0 -2.270943 6.503627 3.600337 48 1 0 -1.365231 7.426979 2.390378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904753 0.000000 3 F 8.728039 5.419684 0.000000 4 O 4.648856 4.244169 4.790157 0.000000 5 N 5.472090 3.864821 5.515110 2.844112 0.000000 6 N 5.994925 5.174352 6.090112 3.092164 1.352376 7 N 7.660774 5.272245 5.430602 4.465953 2.190572 8 N 2.553170 5.243698 7.420844 2.763879 4.376516 9 N 9.348766 12.642828 13.124546 8.979288 10.106534 10 C 7.270036 5.812368 5.994915 4.048911 2.083861 11 C 6.606762 3.967918 5.093493 3.781796 1.344111 12 C 4.096306 3.020750 5.802694 2.419219 1.447753 13 C 4.035526 2.883921 4.879540 1.404576 2.488662 14 C 2.848968 2.997909 5.891284 2.441399 3.846326 15 C 3.717733 3.808767 5.631697 2.954278 5.045801 16 C 1.733179 4.215389 7.178859 2.944099 4.280474 17 C 1.717965 6.319068 9.539030 4.984778 5.940511 18 C 2.539567 6.327017 8.790090 4.077337 5.344034 19 C 8.191486 11.531772 12.231676 7.950346 9.115459 20 C 3.986016 7.607288 9.481491 4.743971 6.036924 21 C 4.704239 8.680215 10.819339 6.053724 7.006049 22 C 6.078553 9.902372 11.609803 6.934497 7.904618 23 C 6.760520 10.171962 11.194795 6.736235 7.952579 24 C 6.292480 9.279606 9.908068 5.590493 7.113683 25 C 4.975456 7.967023 8.980265 4.462121 6.107297 26 C 5.265348 2.373808 3.622846 2.358985 2.975705 27 C 6.429417 3.622342 2.346947 2.646532 3.596628 28 C 7.599838 4.074698 1.344995 4.030783 4.595653 29 C 7.843841 3.614721 2.351661 4.944467 5.068218 30 C 6.924213 2.342222 3.608280 4.796068 4.646122 31 C 5.600317 1.354548 4.065420 3.685224 3.637055 32 H 8.071060 6.887161 6.619609 4.774929 3.125466 33 H 6.764208 3.341392 4.901168 4.262530 2.133111 34 H 4.125911 4.781556 5.735881 0.974340 3.240910 35 H 2.849017 2.275681 6.231017 3.357536 4.114417 36 H 2.453805 7.229864 10.617898 6.047310 6.865743 37 H 4.432306 8.684521 11.342598 6.555128 7.252424 38 H 6.777201 10.756741 12.648934 7.951296 8.742269 39 H 7.114924 9.724610 9.752508 5.779567 7.445755 40 H 4.914969 7.361339 7.988341 3.627040 5.631706 41 H 6.571569 4.511159 2.587007 2.248030 3.719246 42 H 8.878010 4.500823 2.596709 5.987916 6.030098 43 H 7.363697 2.555126 4.506590 5.765487 5.379458 44 H 4.130081 2.333387 6.147331 3.360641 2.075295 45 H 3.542297 3.868285 6.737189 2.708914 2.046093 46 H 4.208220 4.652121 5.517003 2.616611 5.170783 47 H 3.467233 4.384304 6.609519 3.938775 5.954793 48 H 4.613312 3.474336 4.914535 3.348709 5.237467 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.475056 6.433627 0.000000 9 N 9.131410 11.231013 7.624158 0.000000 10 C 1.320070 1.359438 5.761701 9.921264 0.000000 11 C 2.203356 1.321600 5.650940 11.286019 2.088323 12 C 2.438504 3.602093 3.345718 9.962359 3.475270 13 C 3.300249 4.376366 2.955491 9.966935 4.273122 14 C 4.630827 5.868318 2.474249 10.036365 5.727126 15 C 5.748513 6.879105 3.182149 10.374921 6.761540 16 C 4.758340 6.437567 1.302997 8.884945 6.017207 17 C 6.085902 8.072766 2.305160 7.760252 7.403950 18 C 5.283217 7.386548 1.379654 6.861980 6.590485 19 C 8.209335 10.364635 6.481918 1.159880 9.084193 20 C 5.648269 7.875588 2.463303 5.387402 6.879631 21 C 6.533498 8.784199 3.726334 4.831219 7.726934 22 C 7.240915 9.496408 4.871015 3.508739 8.328894 23 C 7.164729 9.380828 5.079448 2.595288 8.158619 24 C 6.365008 8.533054 4.247504 3.509174 7.356705 25 C 5.555724 7.741485 2.868455 4.831923 6.676821 26 C 3.991685 4.275304 4.420403 11.307563 4.588464 27 C 4.331302 4.332044 5.187075 11.480853 4.663703 28 C 5.392691 4.860940 6.538127 12.795224 5.473872 29 C 6.086544 5.317271 7.208631 13.880525 6.150903 30 C 5.850712 5.267243 6.681841 13.746713 6.093807 31 C 4.871770 4.764755 5.351229 12.525545 5.361223 32 H 2.099336 2.151405 6.396042 9.642560 1.080851 33 H 3.231517 2.148821 6.124574 12.221897 3.147900 34 H 3.268828 5.019097 1.925031 8.128773 4.392390 35 H 5.106474 6.100346 3.316506 10.930572 6.141464 36 H 6.957775 8.970555 3.347963 7.718773 8.264947 37 H 6.898986 9.103529 4.065858 5.634888 8.117413 38 H 8.059431 10.298597 5.827809 3.491500 9.117423 39 H 6.625858 8.681538 4.887591 3.492219 7.495723 40 H 5.167659 7.239004 2.525509 5.645397 6.259347 41 H 4.124505 4.413042 4.937214 10.679665 4.471828 42 H 7.022472 6.023875 8.283321 14.882946 6.958374 43 H 6.649843 5.943995 7.440741 14.656632 6.867082 44 H 3.262963 3.968426 4.036679 10.874994 4.125000 45 H 2.523249 4.196273 2.737855 9.113420 3.756692 46 H 5.645696 6.911401 3.001972 9.651101 6.644102 47 H 6.656647 7.875663 3.486481 10.576282 7.732723 48 H 6.074317 6.860982 4.184664 11.331106 6.938553 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346497 1.553548 0.000000 14 C 4.760469 2.549183 1.563819 0.000000 15 C 5.839429 3.921309 2.560331 1.535517 0.000000 16 C 5.443249 2.968061 2.521183 1.506490 2.487511 17 C 7.220984 4.774916 4.810109 3.917138 4.683915 18 C 6.669135 4.355406 4.256075 3.668834 4.359548 19 C 10.332012 8.891933 8.888511 8.909139 9.276862 20 C 7.373743 5.318957 5.261008 4.931308 5.494938 21 C 8.342193 6.338825 6.491699 6.137472 6.786959 22 C 9.213316 7.410400 7.553700 7.333917 7.902384 23 C 9.217152 7.603760 7.587333 7.527923 7.942327 24 C 8.350354 6.780133 6.569414 6.589046 6.879045 25 C 7.385963 5.594968 5.321916 5.229697 5.567967 26 C 3.218365 2.512437 1.526218 2.538123 3.003475 27 C 3.606882 3.567890 2.533198 3.629275 3.682314 28 C 4.238100 4.702649 3.806467 4.778949 4.684861 29 C 4.539313 5.064518 4.351079 5.133836 5.125961 30 C 4.231219 4.383480 3.849086 4.427637 4.658578 31 C 3.574276 3.107893 2.562993 3.125123 3.624859 32 H 3.132001 4.461958 5.200797 6.636775 7.616084 33 H 1.080473 2.854676 3.539739 4.812773 5.838571 34 H 4.377472 2.656015 1.924546 2.487238 3.074878 35 H 4.871873 2.749817 2.166447 1.092094 2.154445 36 H 8.144810 5.732870 5.869117 4.953800 5.683837 37 H 8.580013 6.488167 6.781015 6.303481 7.066965 38 H 10.040830 8.262653 8.510049 8.263272 8.882761 39 H 8.604252 7.243392 6.914102 7.064250 7.216067 40 H 6.853801 5.129636 4.619115 4.608299 4.789311 41 H 3.914968 3.808132 2.725530 3.871178 3.833181 42 H 5.362773 6.109108 5.433936 6.185466 6.093780 43 H 4.885457 5.066553 4.698380 5.102230 5.371570 44 H 2.733036 1.090354 2.190395 2.807476 4.226494 45 H 3.308894 1.090306 2.180495 2.762159 4.198921 46 H 6.024569 4.220785 2.782047 2.169585 1.092040 47 H 6.795284 4.715237 3.510890 2.171449 1.092339 48 H 5.800507 4.242330 2.824943 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226548 1.365997 0.000000 19 C 7.734798 6.613603 5.702104 0.000000 20 C 3.596564 2.537498 1.474662 4.227522 0.000000 21 C 4.716917 3.034743 2.503538 3.719554 1.400270 22 C 5.972896 4.411605 3.775445 2.453543 2.420883 23 C 6.316384 5.202671 4.266703 1.435408 2.792115 24 C 5.538489 4.939374 3.764803 2.453731 2.421041 25 C 4.155886 3.756648 2.486855 3.720022 1.399886 26 C 3.866650 6.243109 5.748429 10.258368 6.749378 27 C 4.882144 7.240731 6.554660 10.497542 7.363640 28 C 6.137815 8.534632 7.908702 11.833304 8.745143 29 C 6.585778 8.991476 8.551226 12.879070 9.539018 30 C 5.874279 8.214337 7.955373 12.693693 9.079856 31 C 4.527903 6.848523 6.598301 11.451095 7.747339 32 H 6.813628 8.023911 7.121981 8.900742 7.202707 33 H 5.697508 7.608480 7.193681 11.236640 8.050613 34 H 2.451986 4.194229 3.174508 7.071622 3.771587 35 H 2.120060 4.267402 4.329152 9.789918 5.699093 36 H 3.489652 1.079784 2.208834 6.611468 2.940141 37 H 4.822902 2.753553 2.729256 4.584707 2.161178 38 H 6.859452 5.077047 4.648558 2.675480 3.403653 39 H 6.179911 5.875694 4.633366 2.675769 3.404000 40 H 3.778743 4.023073 2.686559 4.593495 2.150986 41 H 4.904010 7.143184 6.283073 9.739457 6.904971 42 H 7.650950 10.059277 9.629053 13.897673 10.610896 43 H 6.517941 8.773562 8.655033 13.585607 9.854604 44 H 3.355827 5.095182 4.950966 9.787910 6.059378 45 H 2.579843 3.931211 3.509413 8.030044 4.423717 46 H 2.771789 4.805578 4.202140 8.590116 5.102548 47 H 2.697376 4.501002 4.416641 9.468378 5.611604 48 H 3.440364 5.716444 5.412375 10.249350 6.538301 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407626 1.399713 0.000000 24 C 2.789329 2.426808 1.399166 0.000000 25 C 2.414455 2.789203 2.407531 1.386113 0.000000 26 C 8.005731 9.042224 8.997724 7.904407 6.702299 27 C 8.678523 9.580678 9.337021 8.131195 7.056137 28 C 10.061722 10.963957 10.697473 9.471476 8.420859 29 C 10.818175 11.820104 11.680466 10.509902 9.377770 30 C 10.293851 11.396352 11.419319 10.342849 9.121052 31 C 8.937415 10.064375 10.147566 9.121760 7.867534 32 H 7.961328 8.395354 8.119646 7.370542 6.881828 33 H 9.047508 10.006239 10.069126 9.184768 8.137036 34 H 5.091083 5.977863 5.817883 4.708872 3.526307 35 H 6.793426 8.061488 8.385641 7.534621 6.162392 36 H 2.942677 4.262044 5.272469 5.281646 4.281417 37 H 1.084389 2.133374 3.385673 3.873484 3.402043 38 H 2.146801 1.083858 2.157666 3.408607 3.873037 39 H 3.873304 3.408715 2.157102 1.083982 2.147618 40 H 3.395758 3.872756 3.390704 2.142396 1.083569 41 H 8.238520 9.025739 8.650155 7.391595 6.418390 42 H 11.896162 12.886937 12.719276 11.529055 10.418863 43 H 11.021630 12.176308 12.282607 11.252449 9.997902 44 H 6.996703 8.149107 8.469481 7.717657 6.493447 45 H 5.342019 6.429400 6.724859 6.024557 4.851880 46 H 6.461298 7.448434 7.318758 6.159118 4.927653 47 H 6.816934 7.974525 8.117387 7.144936 5.828562 48 H 7.843959 8.946063 8.937800 7.824401 6.542356 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405788 1.385299 0.000000 29 C 2.825261 2.428923 1.384936 0.000000 30 C 2.443039 2.785956 2.380684 1.390394 0.000000 31 C 1.394890 2.378954 2.720463 2.394090 1.384319 32 H 5.558303 5.490884 6.267525 7.034610 7.088393 33 H 3.051038 3.546467 3.921217 3.901430 3.445875 34 H 3.196735 3.609202 4.993523 5.877008 5.634888 35 H 2.758600 4.040305 4.998845 5.055966 4.099714 36 H 7.296763 8.315930 9.604805 10.031298 9.209687 37 H 8.304554 9.118075 10.486927 11.129028 10.480371 38 H 10.013557 10.596830 11.981001 12.807035 12.337568 39 H 8.131364 8.173691 9.460876 10.592080 10.566665 40 H 5.897885 6.136930 7.479893 8.485665 8.319949 41 H 2.146073 1.081635 2.145963 3.402894 3.867483 42 H 3.908242 3.404929 2.147749 1.083161 2.162190 43 H 3.410150 3.868846 3.377206 2.162169 1.083382 44 H 2.753150 3.993546 4.929204 4.988536 4.059741 45 H 3.461365 4.469036 5.689993 6.121755 5.431194 46 H 3.332463 3.678477 4.770569 5.475939 5.248068 47 H 4.010102 4.742987 5.666606 5.989712 5.425171 48 H 2.668741 3.205968 3.956604 4.270685 3.875208 31 32 33 34 35 31 C 0.000000 32 H 6.397862 0.000000 33 H 2.983382 4.162814 0.000000 34 H 4.434707 5.028231 4.942366 0.000000 35 H 2.824061 7.125546 4.716715 3.490225 0.000000 36 H 7.846203 8.838208 8.537053 5.234507 5.212455 37 H 9.101737 8.418966 9.218710 5.621563 6.806410 38 H 10.990935 9.141942 10.837767 6.998583 8.928236 39 H 9.422086 7.418395 9.465390 4.995638 8.072051 40 H 7.124470 6.528539 7.565207 2.751861 5.623819 41 H 3.367035 5.153553 4.130233 3.169740 4.522763 42 H 3.386794 7.792735 4.663408 6.930443 6.063224 43 H 2.135625 7.880815 3.960649 6.556451 4.572432 44 H 2.822215 5.161163 2.695103 3.634001 2.562008 45 H 4.114064 4.606123 3.796224 2.540229 3.070555 46 H 4.258841 7.390802 6.181540 2.647032 3.061415 47 H 4.432411 8.587034 6.758020 3.887959 2.512283 48 H 3.076447 7.833019 5.641155 3.742156 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726889 2.457280 0.000000 39 H 6.291992 4.957425 4.303639 0.000000 40 H 4.747616 4.298189 4.956597 2.472021 0.000000 41 H 8.218919 8.789567 10.064198 7.331614 5.454498 42 H 11.095220 12.212095 13.878381 11.570448 9.507047 43 H 9.719880 11.124476 13.085774 11.528638 9.238291 44 H 5.985204 7.000082 8.945260 8.242401 6.076021 45 H 4.836675 5.447790 7.241368 6.599073 4.561683 46 H 5.816439 6.898823 8.475347 6.380339 4.040334 47 H 5.392976 7.007350 8.908305 7.555911 5.157765 48 H 6.714268 8.125745 9.936548 8.085353 5.699920 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950459 2.518383 0.000000 44 H 4.476388 5.985509 4.539501 0.000000 45 H 4.538387 7.176931 6.087855 1.771898 0.000000 46 H 3.518130 6.435763 6.082453 4.762035 4.411688 47 H 4.911901 6.909106 6.005530 4.906246 4.853251 48 H 3.564040 5.171866 4.573314 4.423885 4.756468 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774686 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318859 0.0729680 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4622070003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4197503268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.001094 0.000121 -0.000093 Rot= 1.000000 -0.000004 -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3662 3565. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3662 3565. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 A.U. after 7 cycles NFock= 7 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 -0.000000324 0.000002781 -0.000000421 2 9 0.000000529 0.000000537 0.000001669 3 9 -0.000001079 -0.000000671 -0.000001085 4 8 -0.000000431 -0.000001061 -0.000002623 5 7 0.000003301 0.000000169 0.000000722 6 7 0.000003411 -0.000002383 -0.000000231 7 7 0.000003027 -0.000002145 -0.000000493 8 7 -0.000005627 0.000002278 0.000000275 9 7 -0.000000258 -0.000002766 -0.000002158 10 6 -0.000001641 -0.000002031 0.000000044 11 6 0.000000552 -0.000000100 -0.000001192 12 6 0.000002686 0.000000836 0.000001128 13 6 -0.000001249 0.000002684 0.000001640 14 6 -0.000001268 0.000001852 0.000000500 15 6 -0.000001755 0.000002464 0.000000700 16 6 0.000000437 0.000000610 -0.000001353 17 6 0.000000261 0.000001684 0.000000512 18 6 0.000001205 -0.000001596 0.000000835 19 6 -0.000000599 -0.000003328 -0.000001754 20 6 -0.000000272 0.000000403 0.000001889 21 6 0.000000286 -0.000000032 -0.000000865 22 6 0.000002967 -0.000002565 -0.000000525 23 6 0.000000059 -0.000000747 0.000000657 24 6 -0.000000624 -0.000000608 -0.000000227 25 6 0.000000718 -0.000002961 -0.000001855 26 6 -0.000000292 -0.000001242 -0.000000387 27 6 -0.000000802 -0.000000054 -0.000001525 28 6 -0.000001294 -0.000000456 0.000002000 29 6 -0.000001754 0.000000082 -0.000001018 30 6 0.000000586 0.000001529 0.000000560 31 6 -0.000000578 0.000001778 0.000002720 32 1 0.000001919 -0.000002550 -0.000001236 33 1 0.000001700 0.000000727 -0.000000557 34 1 -0.000000936 0.000000422 -0.000000830 35 1 -0.000000702 0.000002437 0.000000211 36 1 0.000001709 0.000001091 0.000001351 37 1 0.000000876 0.000000157 -0.000000127 38 1 0.000001442 -0.000001230 -0.000000557 39 1 -0.000001287 -0.000002318 -0.000001082 40 1 -0.000001655 -0.000000830 -0.000000223 41 1 -0.000000860 -0.000000652 -0.000000171 42 1 -0.000000619 0.000000800 0.000000446 43 1 -0.000000366 0.000002034 0.000001773 44 1 0.000002191 0.000000166 0.000000824 45 1 0.000000925 0.000001301 0.000001236 46 1 -0.000001183 0.000000071 -0.000000312 47 1 -0.000001678 0.000001856 0.000000457 48 1 -0.000001653 0.000001572 0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003965 RMS 0.000000930 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 39 38 40 41 42 43 44 45 46 47 48 49 50 DE= -1.17D-07 DEPred=-1.18D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 4.92D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00193 0.00279 0.00362 0.00456 0.00683 Eigenvalues --- 0.00838 0.00980 0.01334 0.01588 0.01656 Eigenvalues --- 0.01849 0.01930 0.01974 0.02075 0.02128 Eigenvalues --- 0.02139 0.02159 0.02171 0.02193 0.02210 Eigenvalues --- 0.02216 0.02238 0.02244 0.02247 0.02260 Eigenvalues --- 0.02286 0.02313 0.02395 0.02413 0.02485 Eigenvalues --- 0.02572 0.02959 0.03222 0.04341 0.04692 Eigenvalues --- 0.05012 0.05085 0.05262 0.05551 0.05576 Eigenvalues --- 0.05779 0.06383 0.06623 0.06928 0.07390 Eigenvalues --- 0.08140 0.08427 0.08947 0.09585 0.12747 Eigenvalues --- 0.14259 0.15027 0.15554 0.15797 0.15867 Eigenvalues --- 0.15967 0.15989 0.16003 0.16005 0.16017 Eigenvalues --- 0.16039 0.16056 0.16241 0.17012 0.18633 Eigenvalues --- 0.19264 0.20350 0.21449 0.21994 0.22213 Eigenvalues --- 0.22653 0.22956 0.23381 0.23692 0.24004 Eigenvalues --- 0.24442 0.24605 0.24672 0.24971 0.25048 Eigenvalues --- 0.25317 0.25728 0.26012 0.26660 0.27930 Eigenvalues --- 0.28856 0.29519 0.30393 0.31719 0.32530 Eigenvalues --- 0.33519 0.33569 0.34054 0.34404 0.34573 Eigenvalues --- 0.34742 0.34831 0.34902 0.35225 0.35322 Eigenvalues --- 0.35501 0.35525 0.35557 0.35625 0.35712 Eigenvalues --- 0.36033 0.36312 0.36394 0.36685 0.37120 Eigenvalues --- 0.39117 0.40112 0.41375 0.42272 0.42703 Eigenvalues --- 0.43054 0.44922 0.45759 0.46141 0.46326 Eigenvalues --- 0.46565 0.46942 0.47892 0.47980 0.48146 Eigenvalues --- 0.48205 0.50420 0.51382 0.52521 0.52812 Eigenvalues --- 0.53388 0.53719 0.54896 0.56282 0.60419 Eigenvalues --- 0.64290 0.66836 1.26243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.75269157D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.38328 0.02553 0.36560 0.00473 0.22086 Iteration 1 RMS(Cart)= 0.00010918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00001 -0.00001 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00001 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 0.00000 -0.00001 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-0.02202 0.00000 -0.00001 0.00000 -0.00001 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13172 0.00000 0.00002 0.00000 0.00002 3.13174 D122 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00876 0.00000 0.00001 0.00000 0.00002 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000516 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-6.861386D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.928104 6.677755 2 9 0 -2.006110 10.812594 2.835526 3 9 0 2.413137 9.468130 0.000801 4 8 0 1.073014 8.393345 4.472314 5 7 0 1.116973 11.170547 5.083939 6 7 0 2.152753 10.907483 5.912718 7 7 0 2.697693 12.553213 4.460919 8 7 0 -0.511527 7.358145 6.486407 9 7 0 3.789900 4.281066 11.977984 10 6 0 3.071448 11.761169 5.500652 11 6 0 1.461977 12.147030 4.227148 12 6 0 -0.104815 10.396333 5.145663 13 6 0 -0.064342 9.169086 4.193960 14 6 0 -1.365232 8.319779 4.372556 15 6 0 -1.374107 7.104623 3.433870 16 6 0 -1.499561 7.859579 5.800731 17 6 0 -2.209297 7.235770 8.040863 18 6 0 -0.891048 7.006980 7.765506 19 6 0 2.997789 4.743454 11.267998 20 6 0 0.109544 6.428573 8.681421 21 6 0 -0.108419 6.398033 10.064285 22 6 0 0.832816 5.843027 10.916304 23 6 0 2.017379 5.315457 10.389362 24 6 0 2.251037 5.348140 9.010231 25 6 0 1.300323 5.901979 8.167191 26 6 0 0.063044 9.652184 2.751835 27 6 0 1.188610 9.324841 1.997840 28 6 0 1.314180 9.798787 0.702210 29 6 0 0.354167 10.599444 0.106078 30 6 0 -0.774416 10.932141 0.846895 31 6 0 -0.898399 10.457628 2.141424 32 1 0 4.043093 11.818780 5.970569 33 1 0 0.791204 12.526680 3.469947 34 1 0 0.903478 7.945418 5.320817 35 1 0 -2.219669 8.957555 4.136229 36 1 0 -2.757836 7.022231 8.946092 37 1 0 -1.011504 6.825195 10.486031 38 1 0 0.658263 5.824870 11.985860 39 1 0 3.169599 4.939465 8.604959 40 1 0 1.475013 5.923545 7.098015 41 1 0 1.961653 8.704577 2.430981 42 1 0 0.486825 10.952741 -0.909215 43 1 0 -1.557520 11.555494 0.432291 44 1 0 -0.946463 11.045044 4.901383 45 1 0 -0.209672 10.061757 6.178054 46 1 0 -0.495220 6.482294 3.615034 47 1 0 -2.270963 6.503641 3.600220 48 1 0 -1.365259 7.427055 2.390305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904769 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648875 4.244154 4.790148 0.000000 5 N 5.472175 3.864859 5.515120 2.844093 0.000000 6 N 5.994971 5.174384 6.090180 3.092166 1.352375 7 N 7.660861 5.272326 5.430595 4.465894 2.190570 8 N 2.553166 5.243656 7.420834 2.763871 4.376452 9 N 9.348776 12.642750 13.124558 8.979275 10.106302 10 C 7.270090 5.812424 5.994977 4.048883 2.083856 11 C 6.606867 3.967992 5.093449 3.781739 1.344112 12 C 4.096397 3.020749 5.802693 2.419224 1.447751 13 C 4.035554 2.883908 4.879540 1.404576 2.488657 14 C 2.848972 2.997885 5.891267 2.441395 3.846333 15 C 3.717713 3.808739 5.631637 2.954247 5.045785 16 C 1.733180 4.215369 7.178846 2.944103 4.280485 17 C 1.717968 6.319058 9.539021 4.984787 5.940534 18 C 2.539573 6.326987 8.790082 4.077335 5.343991 19 C 8.191497 11.531698 12.231685 7.950333 9.115239 20 C 3.986025 7.607241 9.481487 4.743963 6.036812 21 C 4.704243 8.680123 10.819309 6.053693 7.005878 22 C 6.078561 9.902276 11.609780 6.934467 7.904410 23 C 6.760532 10.171894 11.194799 6.736222 7.952378 24 C 6.292494 9.279577 9.908099 5.590502 7.113529 25 C 4.975473 7.967013 8.980296 4.462140 6.107199 26 C 5.265364 2.373805 3.622844 2.358975 2.975718 27 C 6.429422 3.622342 2.346947 2.646520 3.596633 28 C 7.599835 4.074698 1.344996 4.030770 4.595667 29 C 7.843840 3.614723 2.351662 4.944454 5.068247 30 C 6.924220 2.342224 3.608282 4.796055 4.646153 31 C 5.600331 1.354548 4.065421 3.685211 3.637082 32 H 8.071097 6.887217 6.619701 4.774908 3.125460 33 H 6.764343 3.341488 4.901057 4.262466 2.133118 34 H 4.125931 4.781534 5.735877 0.974340 3.240856 35 H 2.849036 2.275655 6.230998 3.357536 4.114445 36 H 2.453816 7.229866 10.617891 6.047318 6.865777 37 H 4.432300 8.684401 11.342544 6.555082 7.252247 38 H 6.777207 10.756621 12.648896 7.951256 8.742036 39 H 7.114943 9.724606 9.752568 5.779594 7.445619 40 H 4.914986 7.361374 7.988404 3.627096 5.631672 41 H 6.571571 4.511156 2.587011 2.248017 3.719230 42 H 8.878007 4.500828 2.596705 5.987903 6.030126 43 H 7.363700 2.555126 4.506594 5.765473 5.379490 44 H 4.130217 2.333377 6.147298 3.360639 2.075294 45 H 3.542387 3.868261 6.737208 2.708954 2.046091 46 H 4.208208 4.652088 5.516923 2.616564 5.170741 47 H 3.467204 4.384288 6.609448 3.938745 5.954791 48 H 4.613294 3.474303 4.914467 3.348679 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474964 6.433539 0.000000 9 N 9.131106 11.230654 7.624179 0.000000 10 C 1.320067 1.359437 5.761600 9.920884 0.000000 11 C 2.203360 1.321600 5.650875 11.285746 2.088324 12 C 2.438496 3.602091 3.345683 9.962224 3.475261 13 C 3.300252 4.376348 2.955468 9.966893 4.273115 14 C 4.630824 5.868316 2.474250 10.036389 5.727118 15 C 5.748493 6.879064 3.182185 10.375034 6.761506 16 C 4.758325 6.437565 1.302996 8.884965 6.017190 17 C 6.085882 8.072779 2.305154 7.760255 7.403930 18 C 5.283131 7.386478 1.379655 6.861986 6.590391 19 C 8.209042 10.364300 6.481938 1.159880 9.083834 20 C 5.648101 7.875428 2.463315 5.387405 6.879443 21 C 6.533265 8.783975 3.726329 4.831219 7.726676 22 C 7.240637 9.496123 4.871020 3.508736 8.328575 23 C 7.164455 9.380531 5.079469 2.595287 8.158293 24 C 6.364789 8.532809 4.247537 3.509174 7.356437 25 C 5.555570 7.741319 2.868494 4.831924 6.676633 26 C 3.991722 4.275314 4.420381 11.307528 4.588497 27 C 4.331350 4.332029 5.187060 11.480838 4.663739 28 C 5.392754 4.860953 6.538109 12.795214 5.473935 29 C 6.086614 5.317327 7.208608 13.880501 6.150987 30 C 5.850769 5.267314 6.681815 13.746670 6.093883 31 C 4.871812 4.764810 5.351200 12.525493 5.361279 32 H 2.099332 2.151403 6.395930 9.642110 1.080850 33 H 3.231524 2.148821 6.124532 12.221662 3.147901 34 H 3.268770 5.019004 1.925027 8.128762 4.392309 35 H 5.106486 6.100379 3.316503 10.930580 6.141483 36 H 6.957760 8.970582 3.347953 7.718756 8.264934 37 H 6.898752 9.103313 4.065834 5.634890 8.117163 38 H 8.059126 10.298282 5.827807 3.491495 9.117074 39 H 6.625660 8.681297 4.887634 3.492214 7.495465 40 H 5.167582 7.238903 2.525566 5.645399 6.259235 41 H 4.124537 4.412981 4.937203 10.679663 4.471831 42 H 7.022545 6.023934 8.283299 14.882925 6.958464 43 H 6.649896 5.944083 7.440709 14.656576 6.867162 44 H 3.262953 3.968433 4.036668 10.874871 4.124993 45 H 2.523234 4.196270 2.737830 9.113295 3.756677 46 H 5.645654 6.911315 3.002027 9.651248 6.644034 47 H 6.656631 7.875638 3.486526 10.576428 7.732696 48 H 6.074305 6.860941 4.184693 11.331218 6.938527 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346477 1.553548 0.000000 14 C 4.760473 2.549200 1.563820 0.000000 15 C 5.839395 3.921313 2.560318 1.535518 0.000000 16 C 5.443263 2.968089 2.521186 1.506490 2.487515 17 C 7.221022 4.774954 4.810115 3.917142 4.683923 18 C 6.669094 4.355394 4.256064 3.668841 4.359582 19 C 10.331758 8.891805 8.888469 8.909162 9.276970 20 C 7.373627 5.318896 5.260984 4.931322 5.495003 21 C 8.342019 6.338712 6.491641 6.137464 6.787021 22 C 9.213095 7.410267 7.553640 7.333918 7.902466 23 C 9.216927 7.603644 7.587294 7.527945 7.942429 24 C 8.350174 6.780058 6.569405 6.589087 6.879151 25 C 7.385847 5.594933 5.321924 5.229742 5.568058 26 C 3.218357 2.512438 1.526216 2.538112 3.003438 27 C 3.606840 3.567889 2.533198 3.629261 3.682264 28 C 4.238075 4.702646 3.806463 4.778928 4.684802 29 C 4.539327 5.064517 4.351074 5.133813 5.125905 30 C 4.231256 4.383476 3.849079 4.427616 4.658536 31 C 3.574311 3.107890 2.562985 3.125105 3.624825 32 H 3.132000 4.461947 5.200793 6.636764 7.616048 33 H 1.080474 2.854689 3.539716 4.812789 5.838542 34 H 4.377394 2.655997 1.924538 2.487245 3.074883 35 H 4.871913 2.749844 2.166451 1.092095 2.154447 36 H 8.144865 5.732918 5.869127 4.953807 5.683845 37 H 8.579840 6.488038 6.780936 6.303450 7.067004 38 H 10.040582 8.262498 8.509974 8.263262 8.882840 39 H 8.604080 7.243337 6.914115 7.064308 7.216186 40 H 6.853745 5.129656 4.619165 4.608368 4.789404 41 H 3.914892 3.808126 2.725531 3.871168 3.833136 42 H 5.362786 6.109106 5.433931 6.185444 6.093724 43 H 4.885511 5.066544 4.698369 5.102207 5.371533 44 H 2.733048 1.090353 2.190389 2.807506 4.226510 45 H 3.308899 1.090307 2.180507 2.762178 4.198940 46 H 6.024495 4.220775 2.782025 2.169588 1.092042 47 H 6.795272 4.715256 3.510883 2.171453 1.092338 48 H 5.800467 4.242326 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613606 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034754 2.503540 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720023 1.399889 26 C 3.866644 6.243109 5.748416 10.258333 6.749357 27 C 4.882135 7.240727 6.554649 10.497527 7.363627 28 C 6.137800 8.534622 7.908689 11.833292 8.745129 29 C 6.585760 8.991466 8.551210 12.879046 9.538999 30 C 5.874263 8.214331 7.955355 12.693651 9.079830 31 C 4.527890 6.848518 6.598281 11.451045 7.747308 32 H 6.813600 8.023870 7.121866 8.900318 7.202490 33 H 5.697543 7.608549 7.193670 11.236424 8.050530 34 H 2.451996 4.194237 3.174507 7.071611 3.771579 35 H 2.120065 4.267414 4.329160 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822881 2.753566 2.729252 4.584708 2.161175 38 H 6.859451 5.077061 4.648564 2.675475 3.403656 39 H 6.179953 5.875691 4.633374 2.675764 3.404001 40 H 3.778792 4.023064 2.686564 4.593498 2.150985 41 H 4.904002 7.143178 6.283064 9.739453 6.904962 42 H 7.650932 10.059267 9.629037 13.897651 10.610878 43 H 6.517921 8.773551 8.655010 13.585554 9.854570 44 H 3.355880 5.095258 4.950983 9.787796 6.059343 45 H 2.579879 3.931254 3.509407 8.029924 4.423660 46 H 2.771802 4.805596 4.202189 8.590258 5.102637 47 H 2.697383 4.501014 4.416686 9.468518 5.611689 48 H 3.440366 5.716450 5.412404 10.249456 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042167 8.997691 7.904406 6.702312 27 C 8.678481 9.580638 9.337005 8.131208 7.056158 28 C 10.061678 10.963916 10.697460 9.471492 8.420882 29 C 10.818120 11.820051 11.680442 10.509912 9.377790 30 C 10.293783 11.396284 11.419279 10.342848 9.121065 31 C 8.937343 10.064302 10.147520 9.121750 7.867541 32 H 7.961034 8.394987 8.119265 7.370224 6.881605 33 H 9.047372 10.006058 10.068940 9.184623 8.136951 34 H 5.091054 5.977836 5.817871 4.708880 3.526327 35 H 6.793407 8.061474 8.385650 7.534652 6.162430 36 H 2.942684 4.262046 5.272455 5.281619 4.281390 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238487 9.025710 8.650148 7.391613 6.418413 42 H 11.896108 12.886885 12.719254 11.529068 10.418884 43 H 11.021552 12.176227 12.282558 11.252440 9.997909 44 H 6.996613 8.148993 8.469383 7.717601 6.493433 45 H 5.341902 6.429267 6.724748 6.024492 4.851856 46 H 6.461390 7.448550 7.318893 6.159252 4.927766 47 H 6.817029 7.974644 8.117519 7.145060 5.828663 48 H 7.844011 8.946136 8.937897 7.824507 6.542446 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558343 5.490936 6.267610 7.034715 7.088481 33 H 3.051004 3.546378 3.921131 3.901391 3.445885 34 H 3.196724 3.609194 4.993513 5.876997 5.634875 35 H 2.758592 4.040293 4.998824 5.055941 4.099691 36 H 7.296769 8.315928 9.604799 10.031294 9.209688 37 H 8.304475 9.118011 10.486858 11.128946 10.480275 38 H 10.013483 10.596774 11.980943 12.806961 12.337477 39 H 8.131388 8.173730 9.460921 10.592119 10.566692 40 H 5.897939 6.136989 7.479952 8.485724 8.320004 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753128 3.993519 4.929170 4.988501 4.059707 45 H 3.461373 4.469052 5.690004 6.121757 5.431185 46 H 3.332413 3.678407 4.770492 5.475870 5.248017 47 H 4.010071 4.742936 5.666542 5.989652 5.425133 48 H 2.668699 3.205912 3.956535 4.270617 3.875156 31 32 33 34 35 31 C 0.000000 32 H 6.397924 0.000000 33 H 2.983405 4.162814 0.000000 34 H 4.434693 5.028150 4.942295 0.000000 35 H 2.824043 7.125560 4.716772 3.490232 0.000000 36 H 7.846207 8.838171 8.537143 5.234512 5.212474 37 H 9.101638 8.418684 9.218575 5.621521 6.806365 38 H 10.990840 9.141541 10.837561 6.998547 8.928209 39 H 9.422103 7.418084 9.465249 4.995663 8.072100 40 H 7.124520 6.528397 7.565175 2.751919 5.623884 41 H 3.367036 5.153575 4.130117 3.169733 4.522755 42 H 3.386796 7.792849 4.663366 6.930432 6.063199 43 H 2.135623 7.880908 3.960689 6.556435 4.572404 44 H 2.822186 5.161153 2.695133 3.633990 2.562054 45 H 4.114054 4.606104 3.796241 2.540246 3.070569 46 H 4.258798 7.390732 6.181467 2.647034 3.061419 47 H 4.432385 8.587000 6.758020 3.887963 2.512296 48 H 3.076406 7.832995 5.641111 3.742161 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726901 2.457287 0.000000 39 H 6.291960 4.957422 4.303631 0.000000 40 H 4.747580 4.298185 4.956597 2.472027 0.000000 41 H 8.218913 8.789514 10.064157 7.331658 5.454554 42 H 11.095216 12.212013 13.878308 11.570492 9.507106 43 H 9.719878 11.124367 13.085668 11.528659 9.238343 44 H 5.985296 6.999975 8.945121 8.242362 6.076059 45 H 4.836723 5.447654 7.241211 6.599031 4.561720 46 H 5.816455 6.898894 8.475463 6.380484 4.040443 47 H 5.392989 7.007427 8.908426 7.556042 5.157850 48 H 6.714276 8.125771 9.936615 8.085479 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985472 4.539463 0.000000 45 H 4.538408 7.176932 6.087835 1.771893 0.000000 46 H 3.518060 6.435693 6.082408 4.762037 4.411708 47 H 4.911851 6.909045 6.005497 4.906288 4.853281 48 H 3.563995 5.171800 4.573269 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4655660516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4231093576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000145 -0.000033 0.000023 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3662 3572. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000185 0.000002018 0.000001201 2 9 0.000000486 0.000001822 0.000001389 3 9 -0.000001610 -0.000000577 -0.000000703 4 8 -0.000000615 -0.000000431 -0.000000007 5 7 0.000001493 -0.000000591 -0.000000068 6 7 0.000001799 -0.000001117 -0.000000347 7 7 0.000002214 -0.000001460 -0.000000174 8 7 -0.000000460 0.000000277 0.000000196 9 7 -0.000000201 -0.000003018 -0.000002091 10 6 0.000002222 -0.000001750 -0.000000821 11 6 0.000001910 -0.000000416 0.000000044 12 6 0.000000836 0.000000055 0.000000402 13 6 -0.000000033 0.000000672 0.000000148 14 6 -0.000000692 0.000001161 0.000000692 15 6 -0.000001564 0.000001502 0.000000628 16 6 -0.000000262 0.000001094 0.000000653 17 6 0.000000128 0.000001243 0.000000874 18 6 0.000000135 0.000000623 0.000000092 19 6 0.000000186 -0.000002634 -0.000001346 20 6 0.000000068 -0.000000336 -0.000000166 21 6 0.000000528 -0.000000371 -0.000000108 22 6 0.000000495 -0.000001058 -0.000000618 23 6 -0.000000149 -0.000001688 -0.000001222 24 6 -0.000000571 -0.000001731 -0.000001083 25 6 -0.000000754 -0.000000888 -0.000000751 26 6 -0.000000430 0.000000485 0.000000286 27 6 -0.000000810 -0.000000052 -0.000000304 28 6 -0.000001195 0.000000032 -0.000000189 29 6 -0.000000717 0.000000645 0.000000230 30 6 -0.000000325 0.000001301 0.000000776 31 6 -0.000000220 0.000001247 0.000000841 32 1 0.000002266 -0.000002440 -0.000001118 33 1 0.000001740 -0.000000094 0.000000267 34 1 -0.000000264 -0.000000331 -0.000000332 35 1 -0.000000315 0.000001861 0.000000993 36 1 0.000000463 0.000001511 0.000001064 37 1 0.000000936 0.000000194 0.000000294 38 1 0.000000926 -0.000001122 -0.000000488 39 1 -0.000001030 -0.000002214 -0.000001599 40 1 -0.000001031 -0.000000894 -0.000000822 41 1 -0.000001115 -0.000000581 -0.000000679 42 1 -0.000001036 0.000000765 0.000000275 43 1 -0.000000086 0.000001884 0.000001162 44 1 0.000001284 0.000000986 0.000000710 45 1 0.000001343 0.000000233 0.000000446 46 1 -0.000002104 0.000000775 0.000000036 47 1 -0.000002104 0.000001881 0.000000802 48 1 -0.000001950 0.000001527 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003018 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000457 RMS 0.000000082 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 39 38 40 41 42 43 44 45 46 47 48 49 50 51 DE= -6.82D-10 DEPred=-6.86D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00012 0.00138 0.00259 0.00328 0.00431 Eigenvalues --- 0.00862 0.01035 0.01109 0.01323 0.01590 Eigenvalues --- 0.01796 0.01863 0.01970 0.02007 0.02080 Eigenvalues --- 0.02097 0.02152 0.02169 0.02182 0.02192 Eigenvalues --- 0.02205 0.02225 0.02241 0.02249 0.02258 Eigenvalues --- 0.02262 0.02290 0.02357 0.02405 0.02450 Eigenvalues --- 0.02541 0.02819 0.03196 0.03480 0.04336 Eigenvalues --- 0.04442 0.04935 0.05104 0.05422 0.05549 Eigenvalues --- 0.05610 0.06030 0.06570 0.07156 0.07395 Eigenvalues --- 0.07959 0.08435 0.08875 0.09512 0.12568 Eigenvalues --- 0.13067 0.14239 0.15379 0.15633 0.15817 Eigenvalues --- 0.15890 0.15982 0.16003 0.16010 0.16019 Eigenvalues --- 0.16024 0.16042 0.16143 0.16913 0.17296 Eigenvalues --- 0.18321 0.19189 0.21072 0.21765 0.21998 Eigenvalues --- 0.22321 0.22848 0.22996 0.23443 0.23879 Eigenvalues --- 0.24077 0.24399 0.24650 0.24709 0.24922 Eigenvalues --- 0.25060 0.25488 0.25582 0.25963 0.27056 Eigenvalues --- 0.28261 0.29185 0.29901 0.30389 0.31664 Eigenvalues --- 0.32837 0.33211 0.34063 0.34348 0.34448 Eigenvalues --- 0.34622 0.34749 0.34834 0.34869 0.35359 Eigenvalues --- 0.35490 0.35505 0.35548 0.35572 0.35657 Eigenvalues --- 0.35727 0.35979 0.36057 0.36491 0.36941 Eigenvalues --- 0.38719 0.40534 0.41665 0.42512 0.42635 Eigenvalues --- 0.43142 0.44754 0.45267 0.45792 0.46082 Eigenvalues --- 0.46748 0.47117 0.47334 0.47933 0.48222 Eigenvalues --- 0.48629 0.48895 0.51003 0.51191 0.52652 Eigenvalues --- 0.53248 0.53781 0.55831 0.57784 0.60823 Eigenvalues --- 0.64139 0.69137 1.26782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-5.95970775D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.00078 0.01086 -0.00265 -0.00404 -0.00496 Iteration 1 RMS(Cart)= 0.00078097 RMS(Int)= 0.00000013 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 3.27524 0.00000 0.00000 -0.00004 -0.00004 3.27519 R2 3.24649 0.00000 0.00000 0.00002 0.00002 3.24651 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55973 R4 2.54167 0.00000 0.00000 -0.00002 -0.00002 2.54165 R5 2.65426 0.00000 0.00000 -0.00001 -0.00001 2.65425 R6 1.84124 0.00000 0.00000 -0.00002 -0.00002 1.84122 R7 2.55562 0.00000 0.00000 0.00003 0.00002 2.55564 R8 2.54000 0.00000 0.00000 0.00002 0.00002 2.54002 R9 2.73585 0.00000 0.00000 0.00006 0.00006 2.73592 R10 2.49457 0.00000 0.00000 0.00001 0.00001 2.49458 R11 2.56896 0.00000 0.00000 -0.00002 -0.00002 2.56894 R12 2.49746 0.00000 0.00000 -0.00002 -0.00002 2.49744 R13 2.46230 0.00000 0.00000 0.00001 0.00001 2.46231 R14 2.60717 0.00000 0.00000 -0.00002 -0.00001 2.60715 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00002 0.00002 2.06049 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00002 -0.00002 2.95517 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 -0.00002 -0.00002 2.84683 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00001 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00002 0.00002 2.78674 R32 2.71253 0.00000 0.00000 0.00004 0.00004 2.71256 R33 2.64613 0.00000 0.00000 0.00002 0.00002 2.64615 R34 2.64541 0.00000 0.00000 -0.00002 -0.00002 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00002 0.00002 2.64509 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00002 0.00002 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00002 0.00002 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 -0.00002 -0.00002 2.61713 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 -0.00002 -0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00005 0.00005 1.86046 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91277 A4 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11320 A5 2.25531 0.00000 0.00000 0.00002 0.00002 2.25533 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78573 0.00000 0.00000 0.00002 0.00002 1.78576 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 -0.00001 -0.00001 2.00885 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00003 -0.00003 2.14435 A14 2.20986 0.00000 0.00000 0.00003 0.00003 2.20988 A15 1.95449 0.00000 0.00000 -0.00011 -0.00011 1.95438 A16 1.90045 0.00000 0.00000 0.00002 0.00002 1.90047 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86047 A18 1.93142 0.00000 0.00000 0.00002 0.00002 1.93144 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89702 0.00000 0.00000 0.00009 0.00009 1.89711 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00004 0.00004 1.92949 A23 1.86972 0.00000 0.00000 0.00005 0.00005 1.86977 A24 1.91494 0.00000 0.00000 0.00004 0.00004 1.91498 A25 1.90813 0.00000 0.00000 -0.00008 -0.00008 1.90805 A26 1.92757 0.00000 0.00000 -0.00003 -0.00003 1.92754 A27 1.94419 0.00000 0.00000 -0.00002 -0.00002 1.94417 A28 1.92660 0.00000 0.00000 0.00001 0.00001 1.92661 A29 1.88490 0.00000 0.00000 0.00003 0.00003 1.88493 A30 1.91482 0.00000 0.00000 -0.00004 -0.00004 1.91478 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00003 0.00003 1.89000 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00001 0.00001 1.92881 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89861 A37 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A38 1.89079 0.00000 0.00000 -0.00002 -0.00001 1.89077 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98481 A40 2.14655 0.00000 0.00000 -0.00004 -0.00004 2.14651 A41 2.15175 0.00000 0.00000 0.00002 0.00002 2.15177 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 -0.00002 -0.00002 2.10964 A44 2.24736 0.00000 0.00000 0.00002 0.00002 2.24739 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 0.00002 0.00002 2.08178 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10032 A53 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00002 0.00002 2.09916 A56 2.09610 0.00000 0.00000 -0.00002 -0.00001 2.09609 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00001 0.00001 2.09856 A60 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 -0.00001 2.09151 A66 2.09929 0.00000 0.00000 0.00006 0.00006 2.09935 A67 2.13974 0.00000 0.00000 -0.00008 -0.00008 2.13966 A68 2.04374 0.00000 0.00000 0.00002 0.00002 2.04376 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A70 2.08888 0.00000 0.00000 0.00002 0.00002 2.08890 A71 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 A72 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06882 A73 2.07605 0.00000 0.00000 0.00001 0.00001 2.07607 A74 2.13831 0.00000 0.00000 -0.00001 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 -0.00002 -0.00002 2.11855 A78 2.08166 0.00000 0.00000 -0.00001 -0.00001 2.08165 A79 2.11823 0.00000 0.00000 -0.00002 -0.00002 2.11821 A80 2.08330 0.00000 0.00000 0.00003 0.00003 2.08333 A81 2.08373 0.00000 0.00000 -0.00004 -0.00004 2.08369 A82 2.05172 0.00000 0.00000 0.00005 0.00005 2.05177 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14768 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14182 0.00000 0.00000 -0.00004 -0.00004 3.14178 D1 0.00028 0.00000 0.00000 0.00006 0.00006 0.00035 D2 3.12758 0.00000 0.00000 -0.00018 -0.00018 3.12739 D3 0.00805 0.00000 0.00000 -0.00002 -0.00002 0.00804 D4 -3.11316 0.00000 0.00000 -0.00006 -0.00006 -3.11322 D5 1.26609 0.00000 0.00001 -0.00032 -0.00031 1.26578 D6 -0.84722 0.00000 0.00001 -0.00038 -0.00037 -0.84759 D7 -2.94834 0.00000 0.00001 -0.00039 -0.00038 -2.94872 D8 0.00503 0.00000 0.00000 0.00002 0.00002 0.00505 D9 3.08677 0.00000 0.00000 -0.00027 -0.00027 3.08649 D10 -0.00601 0.00000 0.00000 -0.00005 -0.00006 -0.00606 D11 -3.13994 0.00000 0.00000 -0.00012 -0.00012 -3.14007 D12 -3.08142 0.00000 0.00000 0.00027 0.00027 -3.08115 D13 0.06783 0.00000 0.00000 0.00020 0.00021 0.06803 D14 -1.58158 0.00000 0.00000 -0.00010 -0.00010 -1.58168 D15 2.56002 0.00000 -0.00001 -0.00007 -0.00007 2.55994 D16 0.51639 0.00000 -0.00001 -0.00018 -0.00019 0.51620 D17 1.48721 0.00000 -0.00001 -0.00046 -0.00046 1.48674 D18 -0.65438 0.00000 -0.00001 -0.00043 -0.00044 -0.65482 D19 -2.69801 0.00000 -0.00001 -0.00054 -0.00055 -2.69856 D20 -0.00261 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13199 0.00000 0.00000 0.00002 0.00002 3.13200 D22 -0.00082 0.00000 0.00000 -0.00005 -0.00005 -0.00086 D23 -3.13529 0.00000 0.00000 -0.00005 -0.00005 -3.13534 D24 0.00405 0.00000 0.00000 0.00006 0.00006 0.00411 D25 3.13763 0.00000 0.00000 0.00013 0.00013 3.13776 D26 -0.00855 0.00000 0.00000 -0.00009 -0.00009 -0.00864 D27 -3.13580 0.00000 0.00000 0.00015 0.00016 -3.13564 D28 0.01517 0.00000 0.00000 0.00008 0.00008 0.01524 D29 -3.13626 0.00000 0.00000 0.00006 0.00006 -3.13620 D30 0.95378 0.00000 0.00000 -0.00035 -0.00035 0.95343 D31 3.07583 0.00000 0.00000 -0.00029 -0.00029 3.07554 D32 -1.09102 0.00000 0.00000 -0.00036 -0.00036 -1.09139 D33 3.07769 0.00000 0.00000 -0.00038 -0.00039 3.07730 D34 -1.08345 0.00000 0.00000 -0.00032 -0.00033 -1.08378 D35 1.03288 0.00000 0.00000 -0.00039 -0.00040 1.03248 D36 -1.11037 0.00000 0.00000 -0.00027 -0.00028 -1.11065 D37 1.01167 0.00000 0.00000 -0.00021 -0.00022 1.01146 D38 3.12800 0.00000 0.00000 -0.00028 -0.00028 3.12772 D39 -1.04274 0.00000 0.00000 -0.00010 -0.00010 -1.04284 D40 1.08906 0.00000 0.00000 -0.00016 -0.00016 1.08890 D41 -3.13098 0.00000 0.00000 -0.00010 -0.00010 -3.13108 D42 3.12803 0.00000 0.00000 -0.00013 -0.00013 3.12789 D43 -1.02336 0.00000 0.00000 -0.00019 -0.00019 -1.02355 D44 1.03978 0.00000 0.00000 -0.00013 -0.00013 1.03965 D45 1.02344 0.00000 0.00000 -0.00004 -0.00004 1.02340 D46 -3.12795 0.00000 0.00000 -0.00010 -0.00010 -3.12805 D47 -1.06481 0.00000 0.00000 -0.00003 -0.00004 -1.06484 D48 -0.02860 0.00000 0.00000 -0.00018 -0.00018 -0.02878 D49 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D50 2.04360 0.00000 0.00000 -0.00021 -0.00021 2.04339 D51 -1.06621 0.00000 0.00000 -0.00003 -0.00003 -1.06624 D52 -2.13093 0.00000 0.00000 -0.00024 -0.00023 -2.13116 D53 1.04244 0.00000 0.00000 -0.00006 -0.00005 1.04239 D54 1.00723 0.00000 0.00000 -0.00004 -0.00004 1.00719 D55 3.10365 0.00000 0.00000 -0.00005 -0.00005 3.10359 D56 -1.08913 0.00000 0.00000 -0.00006 -0.00006 -1.08919 D57 -1.13136 0.00000 0.00000 -0.00001 -0.00001 -1.13137 D58 0.96505 0.00000 0.00000 -0.00002 -0.00002 0.96503 D59 3.05546 0.00000 0.00000 -0.00003 -0.00003 3.05543 D60 3.08521 0.00000 0.00000 -0.00002 -0.00002 3.08519 D61 -1.10157 0.00000 0.00000 -0.00003 -0.00003 -1.10160 D62 0.98884 0.00000 0.00000 -0.00004 -0.00004 0.98880 D63 2.36967 0.00000 0.00000 0.00079 0.00080 2.37047 D64 -0.78758 0.00000 0.00000 0.00053 0.00053 -0.78705 D65 -1.76451 0.00000 0.00000 0.00075 0.00075 -1.76376 D66 1.36142 0.00000 0.00000 0.00048 0.00048 1.36190 D67 0.30964 0.00000 0.00000 0.00073 0.00073 0.31038 D68 -2.84761 0.00000 0.00000 0.00046 0.00046 -2.84714 D69 -0.01466 0.00000 0.00000 -0.00003 -0.00003 -0.01468 D70 3.13761 0.00000 0.00000 -0.00001 -0.00001 3.13760 D71 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D72 -0.02641 0.00000 0.00000 0.00004 0.00003 -0.02637 D73 2.83189 0.00000 0.00001 0.00016 0.00017 2.83206 D74 -0.30745 0.00000 0.00001 0.00018 0.00019 -0.30727 D75 -0.32087 0.00000 0.00001 0.00014 0.00015 -0.32072 D76 2.82298 0.00000 0.00001 0.00016 0.00017 2.82315 D77 3.13268 0.00000 0.00000 0.00000 0.00000 3.13269 D78 -0.02738 0.00000 0.00000 -0.00002 -0.00002 -0.02740 D79 -0.01115 0.00000 0.00000 -0.00002 -0.00002 -0.01116 D80 3.11197 0.00000 0.00000 -0.00004 -0.00004 3.11194 D81 -3.13632 0.00000 0.00000 -0.00002 -0.00002 -3.13635 D82 -0.00131 0.00000 0.00000 0.00002 0.00002 -0.00129 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 0.00000 0.00004 0.00003 -3.14066 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13923 0.00000 0.00000 0.00002 0.00002 3.13924 D87 -3.11609 0.00000 0.00000 0.00004 0.00004 -3.11605 D88 0.01586 0.00000 0.00000 0.00004 0.00004 0.01589 D89 3.13789 0.00000 0.00000 -0.00001 -0.00002 3.13788 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 -0.00001 -0.00002 0.00591 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 -0.00003 -0.00003 0.00326 D95 -0.00395 0.00000 0.00000 -0.00001 -0.00001 -0.00397 D96 3.14085 0.00000 0.00000 -0.00004 -0.00004 3.14080 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13501 0.00000 0.00000 -0.00002 -0.00002 -3.13503 D99 3.13837 0.00000 0.00000 0.00004 0.00004 3.13841 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10973 0.00000 0.00000 0.00013 0.00013 -3.10960 D102 0.02731 0.00000 0.00000 0.00006 0.00006 0.02737 D103 0.00179 0.00000 0.00000 -0.00004 -0.00004 0.00175 D104 3.13883 0.00000 0.00000 -0.00011 -0.00011 3.13872 D105 -0.02203 0.00000 0.00000 -0.00003 -0.00003 -0.02206 D106 3.10883 0.00000 0.00000 -0.00008 -0.00008 3.10875 D107 -3.13280 0.00000 0.00000 0.00014 0.00014 -3.13265 D108 -0.00194 0.00000 0.00000 0.00010 0.00010 -0.00184 D109 3.13911 0.00000 0.00000 -0.00007 -0.00007 3.13905 D110 -0.00048 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00004 0.00004 -3.13744 D113 -3.14039 0.00000 0.00000 0.00009 0.00009 -3.14031 D114 0.00069 0.00000 0.00000 0.00004 0.00004 0.00074 D115 -0.00081 0.00000 0.00000 0.00005 0.00005 -0.00076 D116 3.14027 0.00000 0.00000 0.00001 0.00001 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 -0.00007 -0.00006 3.14109 D119 -3.14038 0.00000 0.00000 0.00004 0.00004 -3.14034 D120 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D121 3.13174 0.00000 0.00000 -0.00012 -0.00012 3.13161 D122 0.00069 0.00000 0.00000 -0.00008 -0.00008 0.00062 D123 -0.00874 0.00000 0.00000 -0.00006 -0.00006 -0.00880 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003891 0.000006 NO RMS Displacement 0.000781 0.000004 NO Predicted change in Energy=-3.663785D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993304 7.927061 6.677363 2 9 0 -2.006259 10.812602 2.835870 3 9 0 2.412963 9.468743 0.000823 4 8 0 1.072783 8.393221 4.472297 5 7 0 1.117309 11.170081 5.084034 6 7 0 2.152797 10.906728 5.913109 7 7 0 2.698943 12.551626 4.460841 8 7 0 -0.511625 7.358368 6.486384 9 7 0 3.790329 4.282487 11.978270 10 6 0 3.072065 11.759743 5.500909 11 6 0 1.463065 12.146046 4.226939 12 6 0 -0.104823 10.396335 5.145603 13 6 0 -0.064511 9.169047 4.193950 14 6 0 -1.365489 8.319891 4.372536 15 6 0 -1.374534 7.104823 3.433728 16 6 0 -1.499771 7.859508 5.800646 17 6 0 -2.209619 7.234831 8.040487 18 6 0 -0.891198 7.006769 7.765340 19 6 0 2.998112 4.744559 11.268207 20 6 0 0.109507 6.428681 8.681353 21 6 0 -0.108804 6.397596 10.064162 22 6 0 0.832536 5.842905 10.916259 23 6 0 2.017571 5.316224 10.389465 24 6 0 2.251583 5.349474 9.010412 25 6 0 1.300738 5.902980 8.167286 26 6 0 0.062844 9.652181 2.751853 27 6 0 1.188424 9.325016 1.997814 28 6 0 1.313960 9.799168 0.702248 29 6 0 0.353880 10.599822 0.106241 30 6 0 -0.774716 10.932367 0.847125 31 6 0 -0.898632 10.457702 2.141597 32 1 0 4.043657 11.816963 5.970975 33 1 0 0.792687 12.525714 3.469406 34 1 0 0.903401 7.945559 5.320960 35 1 0 -2.219886 8.957768 4.136310 36 1 0 -2.758238 7.020866 8.945564 37 1 0 -1.012253 6.824108 10.485785 38 1 0 0.657722 5.824299 11.985767 39 1 0 3.170524 4.941524 8.605268 40 1 0 1.475711 5.925001 7.098166 41 1 0 1.961541 8.704787 2.430870 42 1 0 0.486491 10.953285 -0.909000 43 1 0 -1.557828 11.555765 0.432607 44 1 0 -0.946191 11.045340 4.901099 45 1 0 -0.209949 10.061798 6.177980 46 1 0 -0.495691 6.482403 3.614767 47 1 0 -2.271428 6.503893 3.600093 48 1 0 -1.365757 7.427345 2.390189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904862 0.000000 3 F 8.728155 5.419683 0.000000 4 O 4.648944 4.244031 4.790293 0.000000 5 N 5.472935 3.865063 5.514735 2.843792 0.000000 6 N 5.995403 5.174554 6.090206 3.091939 1.352388 7 N 7.661674 5.272918 5.429338 4.465071 2.190571 8 N 2.553158 5.243274 7.420876 2.763660 4.375976 9 N 9.348808 12.642244 13.124543 8.979021 10.105171 10 C 7.270640 5.812821 5.994501 4.048289 2.083880 11 C 6.607846 3.968546 5.092181 3.781033 1.344123 12 C 4.097185 3.020530 5.802450 2.419207 1.447785 13 C 4.035803 2.883755 4.879549 1.404571 2.488591 14 C 2.848916 2.997589 5.891386 2.441414 3.846310 15 C 3.717212 3.808429 5.631881 2.954312 5.045703 16 C 1.733158 4.215115 7.178932 2.944044 4.280483 17 C 1.717978 6.319006 9.539120 4.984778 5.940981 18 C 2.539583 6.326722 8.790137 4.077205 5.343844 19 C 8.191534 11.531226 12.231690 7.950095 9.114205 20 C 3.986045 7.606898 9.481534 4.743782 6.036326 21 C 4.704254 8.679909 10.819521 6.053728 7.005829 22 C 6.078568 9.901986 11.609961 6.934441 7.904096 23 C 6.760551 10.171440 11.194804 6.735979 7.951460 24 C 6.292528 9.279007 9.907932 5.590032 7.112137 25 C 4.975497 7.966468 8.980135 4.461637 6.105935 26 C 5.265521 2.373779 3.622826 2.359000 2.975733 27 C 6.429565 3.622327 2.346940 2.646635 3.596398 28 C 7.599954 4.074708 1.344985 4.030896 4.595446 29 C 7.843911 3.614748 2.351653 4.944527 5.068179 30 C 6.924281 2.342253 3.608284 4.796080 4.646253 31 C 5.600444 1.354551 4.065416 3.685203 3.637230 32 H 8.071502 6.887605 6.619366 4.774321 3.125481 33 H 6.765525 3.342188 4.899125 4.261659 2.133107 34 H 4.126073 4.781394 5.736089 0.974331 3.240282 35 H 2.849120 2.275344 6.231102 3.357569 4.114533 36 H 2.453810 7.229875 10.617995 6.047330 6.866387 37 H 4.432284 8.684315 11.342866 6.555267 7.252684 38 H 6.777223 10.756420 12.649178 7.951344 8.741997 39 H 7.114986 9.723919 9.752235 5.778943 7.443769 40 H 4.915019 7.360702 7.988042 3.626245 5.629923 41 H 6.571762 4.511136 2.586994 2.248197 3.718828 42 H 8.878058 4.500850 2.596717 5.987990 6.030041 43 H 7.363767 2.555201 4.506581 5.765491 5.379673 44 H 4.131519 2.333041 6.146729 3.360634 2.075346 45 H 3.543099 3.867833 6.737109 2.709040 2.046124 46 H 4.207684 4.651787 5.517163 2.616619 5.170574 47 H 3.466426 4.383985 6.609735 3.938788 5.954740 48 H 4.612862 3.474024 4.914783 3.348816 5.237413 6 7 8 9 10 6 N 0.000000 7 N 2.261204 0.000000 8 N 4.474220 6.432767 0.000000 9 N 9.129527 11.228602 7.624216 0.000000 10 C 1.320075 1.359426 5.760738 9.918743 0.000000 11 C 2.203362 1.321590 5.650340 11.284274 2.088327 12 C 2.438528 3.602122 3.345508 9.961762 3.475305 13 C 3.300227 4.376042 2.955287 9.966639 4.272933 14 C 4.630706 5.868134 2.474260 10.036448 5.726928 15 C 5.748381 6.878651 3.182391 10.375481 6.761196 16 C 4.758094 6.437410 1.303000 8.885003 6.016923 17 C 6.085987 8.073175 2.305142 7.760274 7.404085 18 C 5.282646 7.386086 1.379647 6.862010 6.589831 19 C 8.207555 10.362433 6.481981 1.159874 9.081850 20 C 5.647222 7.874538 2.463334 5.387417 6.878386 21 C 6.532867 8.783662 3.726371 4.831225 7.726178 22 C 7.239952 9.495411 4.871056 3.508748 8.327693 23 C 7.163085 9.378907 5.079491 2.595300 8.156524 24 C 6.362871 8.530517 4.247551 3.509185 7.354003 25 C 5.553811 7.739328 2.868492 4.831942 6.674492 26 C 3.991908 4.275096 4.420216 11.307277 4.588523 27 C 4.331439 4.331188 5.187015 11.480702 4.663441 28 C 5.392904 4.860167 6.538080 12.795110 5.473750 29 C 6.086872 5.317086 7.208491 13.880309 6.151129 30 C 5.851084 5.267566 6.681611 13.746379 6.094258 31 C 4.872078 4.765077 5.350965 12.525166 5.361597 32 H 2.099339 2.151392 6.394944 9.639507 1.080845 33 H 3.231517 2.148821 6.124121 12.220369 3.147901 34 H 3.268050 5.017930 1.924917 8.128483 4.391297 35 H 5.106449 6.100493 3.316487 10.930567 6.141494 36 H 6.958015 8.971224 3.347946 7.718792 8.265291 37 H 6.898891 9.103701 4.065866 5.634904 8.117335 38 H 8.058753 10.297961 5.827860 3.491485 9.116574 39 H 6.623228 8.678266 4.887640 3.492224 7.492319 40 H 5.165308 7.236293 2.525534 5.645416 6.256500 41 H 4.124454 4.411657 4.937265 10.679610 4.471148 42 H 7.022814 6.023690 8.283198 14.882763 6.958628 43 H 6.650255 5.944620 7.440490 14.656251 6.867693 44 H 3.262991 3.968593 4.036798 10.874611 4.125110 45 H 2.523219 4.196363 2.737637 9.112959 3.756735 46 H 5.645487 6.910643 3.002291 9.651828 6.643548 47 H 6.656483 7.875313 3.486791 10.577022 7.732398 48 H 6.074315 6.860586 4.184867 11.331666 6.938337 11 12 13 14 15 11 C 0.000000 12 C 2.522638 0.000000 13 C 3.346206 1.553546 0.000000 14 C 4.760397 2.549222 1.563811 0.000000 15 C 5.839099 3.921318 2.560297 1.535523 0.000000 16 C 5.443285 2.968241 2.521178 1.506480 2.487476 17 C 7.221619 4.775524 4.810252 3.917113 4.683642 18 C 6.668958 4.355522 4.256018 3.668837 4.359598 19 C 10.330432 8.891404 8.888243 8.909225 9.277389 20 C 7.373071 5.318811 5.260863 4.931348 5.495191 21 C 8.341979 6.338940 6.491709 6.137514 6.787113 22 C 9.212716 7.410320 7.553632 7.333967 7.902650 23 C 9.215784 7.603301 7.587076 7.527985 7.942780 24 C 8.348459 6.779397 6.568998 6.589119 6.879636 25 C 7.384345 5.594320 5.321513 5.229756 5.568490 26 C 3.218052 2.512352 1.526198 2.538059 3.003338 27 C 3.605917 3.567742 2.533216 3.629332 3.682371 28 C 4.237159 4.702441 3.806470 4.778987 4.684920 29 C 4.538860 5.064284 4.351038 5.133769 5.125875 30 C 4.231291 4.383263 3.849016 4.427478 4.658367 31 C 3.574461 3.107724 2.562917 3.124945 3.624622 32 H 3.131998 4.461985 5.200608 6.636519 7.615687 33 H 1.080469 2.854718 3.539345 4.812725 5.838166 34 H 4.376550 2.655855 1.924559 2.487467 3.075300 35 H 4.872110 2.749843 2.166473 1.092101 2.154448 36 H 8.145691 5.733595 5.869300 4.953766 5.683487 37 H 8.580406 6.488589 6.781161 6.303487 7.066935 38 H 10.040541 8.262738 8.510075 8.263332 8.882972 39 H 8.601762 7.242386 6.913547 7.064333 7.216804 40 H 6.851678 5.128686 4.618505 4.608359 4.789988 41 H 3.913644 3.808014 2.725596 3.871349 3.833406 42 H 5.362299 6.108851 5.433894 6.185404 6.093714 43 H 4.885814 5.066342 4.698310 5.102050 5.371332 44 H 2.733232 1.090362 2.190410 2.807715 4.226622 45 H 3.309021 1.090307 2.180489 2.762090 4.198914 46 H 6.023979 4.220794 2.781982 2.169590 1.092038 47 H 6.795091 4.715282 3.510868 2.171461 1.092343 48 H 5.800174 4.242306 2.824946 2.174014 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431253 0.000000 18 C 2.226555 1.365999 0.000000 19 C 7.734861 6.613629 5.702140 0.000000 20 C 3.596598 2.537505 1.474678 4.227543 0.000000 21 C 4.716942 3.034740 2.503560 3.719567 1.400280 22 C 5.972925 4.411601 3.775463 2.453559 2.420890 23 C 6.316427 5.202681 4.266721 1.435426 2.792117 24 C 5.538549 4.939398 3.764824 2.453745 2.421045 25 C 4.155939 3.756662 2.486863 3.720044 1.399877 26 C 3.866598 6.243181 5.748343 10.258110 6.749229 27 C 4.882175 7.240819 6.554651 10.497416 7.363593 28 C 6.137835 8.534704 7.908696 11.833213 8.745113 29 C 6.585711 8.991493 8.551143 12.878880 9.538903 30 C 5.874141 8.214327 7.955224 12.693390 9.079657 31 C 4.527761 6.848539 6.598143 11.450748 7.747113 32 H 6.813227 8.023856 7.121131 8.897906 7.201199 33 H 5.697677 7.609341 7.193697 11.235283 8.050152 34 H 2.452088 4.194264 3.174414 7.071348 3.771396 35 H 2.120084 4.267460 4.329165 9.789923 5.699103 36 H 3.489638 1.079782 2.208838 6.611490 2.940145 37 H 4.822888 2.753518 2.729256 4.584728 2.161176 38 H 6.859488 5.077054 4.648590 2.675473 3.403670 39 H 6.179983 5.875728 4.633390 2.675773 3.404005 40 H 3.778805 4.023093 2.686559 4.593516 2.150974 41 H 4.904138 7.143329 6.283149 9.739426 6.905015 42 H 7.650885 10.059285 9.628977 13.897514 10.610798 43 H 6.517786 8.773547 8.654868 13.585262 9.854380 44 H 3.356362 5.096272 4.951461 9.787616 6.059568 45 H 2.579942 3.931839 3.509561 8.029639 4.423626 46 H 2.771761 4.805277 4.202218 8.590803 5.102886 47 H 2.697329 4.500577 4.416696 9.469070 5.611926 48 H 3.440341 5.716208 5.412425 10.249873 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407626 1.399720 0.000000 24 C 2.789333 2.426813 1.399162 0.000000 25 C 2.414454 2.789206 2.407533 1.386123 0.000000 26 C 8.005725 9.042153 8.997477 7.904013 6.701925 27 C 8.678626 9.580731 9.336900 8.130915 7.055872 28 C 10.061828 10.964023 10.697384 9.471246 8.420644 29 C 10.818177 11.820061 11.680281 10.509600 9.377489 30 C 10.293753 11.396198 11.419027 10.342458 9.120690 31 C 8.937300 10.064193 10.147235 9.121320 7.867125 32 H 7.960317 8.393837 8.117123 7.367369 6.879141 33 H 9.047504 10.005856 10.067985 9.183113 8.135650 34 H 5.091042 5.977754 5.817605 4.708430 3.525844 35 H 6.793422 8.061474 8.385633 7.534633 6.162410 36 H 2.942656 4.262028 5.272476 5.281672 4.281433 37 H 1.084389 2.133380 3.385680 3.873486 3.402034 38 H 2.146811 1.083861 2.157663 3.408605 3.873042 39 H 3.873307 3.408718 2.157095 1.083982 2.147633 40 H 3.395757 3.872757 3.390704 2.142404 1.083567 41 H 8.238726 9.025899 8.650130 7.391389 6.418197 42 H 11.896174 12.886911 12.719119 11.528790 10.418616 43 H 11.021489 12.176106 12.282279 11.252040 9.997531 44 H 6.997140 8.149316 8.469287 7.717196 6.493115 45 H 5.342192 6.429395 6.724502 6.023937 4.851317 46 H 6.461545 7.448820 7.319357 6.159873 4.928318 47 H 6.817069 7.974822 8.117983 7.145759 5.829298 48 H 7.844117 8.946329 8.938242 7.824963 6.542838 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405780 1.385305 0.000000 29 C 2.825241 2.428918 1.384927 0.000000 30 C 2.443025 2.785961 2.380692 1.390404 0.000000 31 C 1.394889 2.378960 2.720469 2.394088 1.384312 32 H 5.558408 5.490735 6.267554 7.034983 7.088940 33 H 3.050368 3.544948 3.919559 3.900319 3.445557 34 H 3.196780 3.609354 4.993688 5.877106 5.634917 35 H 2.758584 4.040372 4.998880 5.055894 4.099548 36 H 7.296874 8.316037 9.604895 10.031343 9.209718 37 H 8.304669 9.118287 10.487127 11.129118 10.480361 38 H 10.013577 10.596974 11.981153 12.807071 12.337486 39 H 8.130832 8.173260 9.460511 10.591661 10.566168 40 H 5.897329 6.136466 7.479512 8.485250 8.319474 41 H 2.146074 1.081633 2.145964 3.402885 3.867487 42 H 3.908222 3.404929 2.147746 1.083161 2.162188 43 H 3.410149 3.868852 3.377203 2.162168 1.083381 44 H 2.752872 3.993139 4.928649 4.987919 4.059171 45 H 3.461292 4.469013 5.689895 6.121550 5.430917 46 H 3.332277 3.678481 4.770590 5.475825 5.247845 47 H 4.009994 4.743058 5.666687 5.989647 5.424975 48 H 2.668632 3.206080 3.956712 4.270618 3.874991 31 32 33 34 35 31 C 0.000000 32 H 6.398277 0.000000 33 H 2.983339 4.162809 0.000000 34 H 4.434696 5.027076 4.941490 0.000000 35 H 2.823897 7.125515 4.717054 3.490399 0.000000 36 H 7.846270 8.838354 8.538193 5.234540 5.212518 37 H 9.101725 8.418689 9.219311 5.621637 6.806373 38 H 10.990830 9.140804 10.837693 6.998554 8.928227 39 H 9.421534 7.414413 9.463146 4.995074 8.072071 40 H 7.123936 6.525345 7.563322 2.751119 5.623851 41 H 3.367043 5.152979 4.128469 3.169970 4.522925 42 H 3.386784 7.793166 4.662266 6.930558 6.063144 43 H 2.135633 7.881521 3.960791 6.556464 4.572234 44 H 2.821778 5.161262 2.695357 3.633994 2.562257 45 H 4.113807 4.606150 3.796384 2.540176 3.070366 46 H 4.258591 7.390191 6.180830 2.647523 3.061419 47 H 4.432199 8.586623 6.757826 3.888357 2.512307 48 H 3.076210 7.832786 5.640652 3.742598 2.473999 36 37 38 39 40 36 H 0.000000 37 H 2.336548 0.000000 38 H 4.726879 2.457312 0.000000 39 H 6.292033 4.957428 4.303631 0.000000 40 H 4.747644 4.298176 4.956601 2.472039 0.000000 41 H 8.219072 8.789884 10.064453 7.331234 5.454072 42 H 11.095252 12.212185 13.878431 11.570074 9.506677 43 H 9.719914 11.124415 13.085636 11.528135 9.237832 44 H 5.986452 7.000849 8.945632 8.241650 6.075408 45 H 4.837414 5.448258 7.241522 6.598222 4.560842 46 H 5.816052 6.898875 8.475677 6.381265 4.041187 47 H 5.392431 7.007198 8.908496 7.556959 5.158748 48 H 6.713954 8.125733 9.936767 8.086060 5.700528 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950463 2.518359 0.000000 44 H 4.476062 5.984840 4.538948 0.000000 45 H 4.538466 7.176703 6.087530 1.771957 0.000000 46 H 3.518322 6.435677 6.082210 4.762142 4.411777 47 H 4.912132 6.909061 6.005298 4.906487 4.853234 48 H 3.564326 5.171820 4.573059 4.423867 4.756427 46 47 48 46 H 0.000000 47 H 1.775927 0.000000 48 H 1.774689 1.771121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318895 0.0729795 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5087193512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4662611586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000544 -0.000219 0.000185 Rot= 1.000000 0.000005 0.000004 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3608 3358. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3079 1615. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 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 -0.000001067 0.000003662 0.000013494 2 9 -0.000003842 0.000005168 -0.000012030 3 9 0.000003052 -0.000003676 -0.000006232 4 8 0.000008229 0.000005114 -0.000025477 5 7 0.000005309 -0.000004832 0.000003600 6 7 -0.000002119 0.000000182 -0.000005436 7 7 0.000012851 0.000006574 -0.000012580 8 7 -0.000000003 0.000008460 0.000003189 9 7 0.000007681 -0.000009266 0.000005363 10 6 -0.000014803 -0.000008863 0.000008006 11 6 -0.000011435 -0.000011363 0.000009101 12 6 0.000020659 0.000011955 0.000000879 13 6 -0.000006561 0.000000588 0.000002786 14 6 0.000006347 -0.000003932 -0.000000112 15 6 -0.000008533 -0.000000949 -0.000001201 16 6 0.000004796 -0.000010914 -0.000003589 17 6 -0.000002188 0.000003728 -0.000001462 18 6 -0.000006376 -0.000005588 0.000009554 19 6 -0.000016355 0.000010005 -0.000016814 20 6 -0.000007409 0.000004911 0.000001491 21 6 -0.000001534 0.000002760 -0.000008618 22 6 0.000008464 -0.000005470 -0.000000058 23 6 0.000003289 -0.000006115 0.000009000 24 6 -0.000004289 0.000001529 -0.000003044 25 6 0.000009196 -0.000004012 0.000000370 26 6 0.000005844 0.000005417 -0.000001097 27 6 -0.000000448 -0.000000462 -0.000003439 28 6 -0.000003050 -0.000003271 0.000010393 29 6 -0.000009292 0.000006397 -0.000000142 30 6 0.000003551 0.000004293 -0.000004440 31 6 0.000000720 -0.000000761 0.000002117 32 1 0.000004448 -0.000001495 0.000002051 33 1 -0.000000267 0.000006408 -0.000000802 34 1 -0.000012379 -0.000003358 0.000003200 35 1 0.000004884 -0.000001286 0.000006164 36 1 0.000001107 0.000000552 0.000002365 37 1 0.000000714 -0.000001582 0.000001572 38 1 0.000000265 0.000000160 -0.000002308 39 1 -0.000002357 -0.000003125 -0.000002250 40 1 -0.000000860 -0.000003057 -0.000001232 41 1 -0.000001108 -0.000003689 0.000002040 42 1 0.000000090 0.000000048 -0.000000030 43 1 -0.000001757 0.000001592 0.000002494 44 1 0.000007634 -0.000006229 0.000009561 45 1 -0.000000434 0.000008182 0.000001566 46 1 0.000001010 0.000000634 0.000000527 47 1 -0.000000442 0.000003310 0.000000192 48 1 -0.000001231 0.000001668 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025477 RMS 0.000006419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034804 RMS 0.000005982 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 39 38 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 2.55D-08 DEPred=-3.66D-10 R=-6.96D+01 Trust test=-6.96D+01 RLast= 2.35D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00156 0.00275 0.00303 0.00412 Eigenvalues --- 0.00839 0.00929 0.01003 0.01347 0.01643 Eigenvalues --- 0.01764 0.01823 0.01946 0.02049 0.02094 Eigenvalues --- 0.02114 0.02153 0.02172 0.02187 0.02200 Eigenvalues --- 0.02212 0.02239 0.02244 0.02245 0.02258 Eigenvalues --- 0.02278 0.02291 0.02361 0.02397 0.02439 Eigenvalues --- 0.02548 0.02700 0.03248 0.03546 0.04401 Eigenvalues --- 0.04711 0.04871 0.05074 0.05336 0.05541 Eigenvalues --- 0.05605 0.06024 0.06538 0.07109 0.07418 Eigenvalues --- 0.07962 0.08417 0.08916 0.09649 0.12640 Eigenvalues --- 0.13213 0.13838 0.15135 0.15803 0.15902 Eigenvalues --- 0.15911 0.15991 0.16002 0.16010 0.16015 Eigenvalues --- 0.16029 0.16053 0.16143 0.16515 0.18595 Eigenvalues --- 0.19128 0.19323 0.21015 0.21437 0.21969 Eigenvalues --- 0.22276 0.22806 0.23068 0.23384 0.23949 Eigenvalues --- 0.24128 0.24329 0.24586 0.24847 0.24991 Eigenvalues --- 0.25144 0.25444 0.25850 0.26832 0.27362 Eigenvalues --- 0.28393 0.29377 0.30279 0.30698 0.31276 Eigenvalues --- 0.32935 0.33417 0.34138 0.34477 0.34561 Eigenvalues --- 0.34650 0.34775 0.34843 0.35255 0.35345 Eigenvalues --- 0.35499 0.35506 0.35547 0.35609 0.35725 Eigenvalues --- 0.35831 0.36049 0.36334 0.36513 0.37122 Eigenvalues --- 0.38622 0.40094 0.41280 0.41858 0.42618 Eigenvalues --- 0.43072 0.44806 0.45278 0.45518 0.45923 Eigenvalues --- 0.46314 0.47158 0.47290 0.48182 0.48224 Eigenvalues --- 0.48740 0.49957 0.50655 0.51134 0.52347 Eigenvalues --- 0.53152 0.53747 0.55359 0.57548 0.60272 Eigenvalues --- 0.64376 0.67950 1.26507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.63350416D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01361 0.84769 0.06494 0.00212 0.07164 Iteration 1 RMS(Cart)= 0.00078216 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27519 0.00001 0.00004 0.00000 0.00004 3.27524 R2 3.24651 -0.00001 -0.00002 0.00000 -0.00002 3.24649 R3 2.55973 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54165 0.00001 0.00002 0.00000 0.00002 2.54167 R5 2.65425 -0.00001 0.00001 0.00000 0.00001 2.65426 R6 1.84122 0.00001 0.00002 0.00000 0.00002 1.84123 R7 2.55564 -0.00001 -0.00002 0.00000 -0.00002 2.55562 R8 2.54002 -0.00001 -0.00002 0.00000 -0.00002 2.54001 R9 2.73592 -0.00002 -0.00006 0.00000 -0.00006 2.73585 R10 2.49458 -0.00001 -0.00001 0.00000 -0.00001 2.49457 R11 2.56894 0.00001 0.00002 0.00000 0.00002 2.56896 R12 2.49744 0.00001 0.00002 0.00000 0.00002 2.49746 R13 2.46231 0.00000 -0.00001 0.00000 -0.00001 2.46230 R14 2.60715 0.00001 0.00001 0.00000 0.00001 2.60717 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04250 0.00000 0.00001 0.00000 0.00001 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93578 0.00002 0.00001 0.00000 0.00001 2.93578 R19 2.06049 -0.00001 -0.00002 0.00000 -0.00002 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95517 0.00001 0.00002 0.00000 0.00001 2.95519 R22 2.88410 0.00001 0.00003 0.00000 0.00003 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00001 0.00002 0.00000 0.00002 2.84685 R25 2.06377 -0.00001 -0.00001 0.00000 -0.00001 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78674 -0.00001 -0.00002 0.00000 -0.00002 2.78672 R32 2.71256 -0.00001 -0.00004 0.00000 -0.00004 2.71253 R33 2.64615 -0.00001 -0.00002 0.00000 -0.00002 2.64613 R34 2.64538 0.00001 0.00002 0.00000 0.00002 2.64540 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64509 -0.00001 -0.00002 0.00000 -0.00002 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 0.00000 0.00001 0.00000 0.00001 2.64404 R40 2.61939 -0.00001 -0.00002 0.00000 -0.00002 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00001 0.00000 0.00001 2.63382 R44 2.63596 0.00001 0.00000 0.00000 0.00000 2.63596 R45 2.61785 0.00000 -0.00002 0.00000 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61713 0.00000 0.00002 0.00000 0.00002 2.61715 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00002 0.00000 0.00002 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00001 0.00000 0.00000 0.00000 1.56336 A2 1.86046 -0.00002 -0.00005 0.00000 -0.00005 1.86042 A3 1.91277 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11320 -0.00001 0.00001 0.00000 0.00001 2.11321 A5 2.25533 0.00000 -0.00002 0.00000 -0.00002 2.25531 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78576 -0.00001 -0.00002 0.00000 -0.00002 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00885 0.00000 0.00001 0.00000 0.00001 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14435 0.00000 0.00003 0.00000 0.00003 2.14437 A14 2.20988 0.00000 -0.00003 0.00000 -0.00003 2.20986 A15 1.95438 0.00002 0.00011 0.00000 0.00011 1.95449 A16 1.90047 -0.00001 -0.00002 0.00000 -0.00002 1.90044 A17 1.86047 -0.00001 0.00000 0.00000 0.00000 1.86046 A18 1.93144 0.00000 -0.00002 0.00000 -0.00002 1.93142 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89711 0.00000 -0.00009 0.00000 -0.00009 1.89703 A21 1.91344 0.00001 0.00001 0.00000 0.00001 1.91345 A22 1.92949 0.00000 -0.00004 0.00000 -0.00004 1.92946 A23 1.86977 -0.00002 -0.00005 0.00000 -0.00005 1.86972 A24 1.91498 -0.00001 -0.00003 0.00000 -0.00003 1.91494 A25 1.90805 0.00001 0.00008 0.00000 0.00008 1.90813 A26 1.92754 0.00001 0.00003 0.00000 0.00003 1.92757 A27 1.94417 0.00000 0.00002 0.00000 0.00002 1.94419 A28 1.92661 0.00001 -0.00001 0.00000 -0.00001 1.92660 A29 1.88493 0.00000 -0.00003 0.00000 -0.00003 1.88489 A30 1.91478 0.00000 0.00004 0.00000 0.00004 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.89000 -0.00001 -0.00003 0.00000 -0.00003 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92881 0.00000 -0.00001 0.00000 -0.00001 1.92879 A36 1.89861 0.00000 0.00001 0.00000 0.00001 1.89862 A37 1.89675 0.00000 -0.00001 0.00000 -0.00001 1.89674 A38 1.89077 0.00000 0.00001 0.00000 0.00002 1.89079 A39 1.98481 -0.00001 -0.00001 0.00000 -0.00001 1.98480 A40 2.14651 -0.00001 0.00004 0.00000 0.00003 2.14655 A41 2.15177 0.00001 -0.00002 0.00000 -0.00002 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10964 0.00000 0.00002 0.00000 0.00002 2.10966 A44 2.24739 0.00000 -0.00002 0.00000 -0.00002 2.24737 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08178 0.00000 -0.00002 0.00000 -0.00002 2.08176 A47 2.20842 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09916 0.00000 -0.00002 0.00000 -0.00002 2.09914 A56 2.09609 0.00000 0.00001 0.00000 0.00001 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09278 0.00000 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0.00000 0.00004 0.00179 D104 3.13872 0.00000 0.00011 0.00000 0.00011 3.13883 D105 -0.02206 0.00000 0.00003 0.00000 0.00003 -0.02203 D106 3.10875 0.00000 0.00008 0.00000 0.00008 3.10883 D107 -3.13265 0.00000 -0.00014 0.00000 -0.00014 -3.13279 D108 -0.00184 0.00000 -0.00009 0.00000 -0.00009 -0.00193 D109 3.13905 0.00000 0.00006 0.00000 0.00006 3.13911 D110 -0.00051 0.00000 0.00003 0.00000 0.00003 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13744 0.00000 -0.00004 0.00000 -0.00004 -3.13748 D113 -3.14031 0.00000 -0.00009 0.00000 -0.00008 -3.14039 D114 0.00074 0.00000 -0.00004 0.00000 -0.00004 0.00070 D115 -0.00076 0.00000 -0.00005 0.00000 -0.00005 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14109 0.00000 0.00006 0.00000 0.00006 3.14115 D119 -3.14034 0.00000 -0.00004 0.00000 -0.00004 -3.14038 D120 0.00005 0.00000 0.00002 0.00000 0.00002 0.00007 D121 3.13161 0.00000 0.00012 0.00000 0.00012 3.13173 D122 0.00062 0.00000 0.00007 0.00000 0.00007 0.00069 D123 -0.00880 0.00000 0.00006 0.00000 0.00006 -0.00874 D124 -3.13980 0.00000 0.00001 0.00000 0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003779 0.000006 NO RMS Displacement 0.000782 0.000004 NO Predicted change in Energy=-2.578167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.928143 6.677778 2 9 0 -2.006114 10.812584 2.835517 3 9 0 2.413152 9.468124 0.000819 4 8 0 1.073014 8.393361 4.472327 5 7 0 1.116965 11.170574 5.083922 6 7 0 2.152748 10.907528 5.912704 7 7 0 2.697688 12.553217 4.460858 8 7 0 -0.511524 7.358154 6.486418 9 7 0 3.789877 4.280989 11.977971 10 6 0 3.071445 11.761198 5.500608 11 6 0 1.461968 12.147037 4.227107 12 6 0 -0.104819 10.396355 5.145659 13 6 0 -0.064343 9.169099 4.193967 14 6 0 -1.365229 8.319790 4.372569 15 6 0 -1.374099 7.104628 3.433891 16 6 0 -1.499556 7.859597 5.800746 17 6 0 -2.209288 7.235802 8.040883 18 6 0 -0.891043 7.006996 7.765520 19 6 0 2.997774 4.743397 11.267990 20 6 0 0.109546 6.428575 8.681430 21 6 0 -0.108439 6.397977 10.064290 22 6 0 0.832790 5.842951 10.916302 23 6 0 2.017371 5.315422 10.389360 24 6 0 2.251052 5.348165 9.010235 25 6 0 1.300342 5.902021 8.167201 26 6 0 0.063045 9.652183 2.751840 27 6 0 1.188617 9.324842 1.997853 28 6 0 1.314189 9.798776 0.702219 29 6 0 0.354170 10.599419 0.106076 30 6 0 -0.774418 10.932115 0.846885 31 6 0 -0.898402 10.457616 2.141420 32 1 0 4.043093 11.818818 5.970519 33 1 0 0.791192 12.526670 3.469899 34 1 0 0.903475 7.945435 5.320829 35 1 0 -2.219667 8.957563 4.136236 36 1 0 -2.757827 7.022273 8.946114 37 1 0 -1.011539 6.825105 10.486037 38 1 0 0.658218 5.824745 11.985854 39 1 0 3.169628 4.939525 8.604963 40 1 0 1.475051 5.923633 7.098028 41 1 0 1.961664 8.704589 2.431004 42 1 0 0.486830 10.952708 -0.909220 43 1 0 -1.557524 11.555459 0.432273 44 1 0 -0.946470 11.045060 4.901375 45 1 0 -0.209669 10.061786 6.178054 46 1 0 -0.495209 6.482305 3.615060 47 1 0 -2.270952 6.503643 3.600247 48 1 0 -1.365253 7.427054 2.390325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904761 0.000000 3 F 8.728032 5.419686 0.000000 4 O 4.648868 4.244150 4.790143 0.000000 5 N 5.472165 3.864855 5.515104 2.844098 0.000000 6 N 5.994965 5.174382 6.090162 3.092175 1.352375 7 N 7.660852 5.272313 5.430534 4.465881 2.190570 8 N 2.553166 5.243659 7.420829 2.763870 4.376473 9 N 9.348777 12.642772 13.124554 8.979289 10.106371 10 C 7.270084 5.812416 5.994933 4.048878 2.083856 11 C 6.606857 3.967981 5.093411 3.781732 1.344113 12 C 4.096386 3.020750 5.802687 2.419225 1.447751 13 C 4.035547 2.883905 4.879538 1.404576 2.488657 14 C 2.848971 2.997880 5.891268 2.441392 3.846333 15 C 3.717720 3.808731 5.631640 2.954241 5.045782 16 C 1.733180 4.215367 7.178844 2.944099 4.280489 17 C 1.717968 6.319057 9.539017 4.984781 5.940539 18 C 2.539573 6.326991 8.790076 4.077334 5.344010 19 C 8.191498 11.531718 12.231679 7.950344 9.115303 20 C 3.986026 7.607250 9.481480 4.743965 6.036846 21 C 4.704242 8.680155 10.819319 6.053713 7.005952 22 C 6.078561 9.902309 11.609789 6.934488 7.904491 23 C 6.760534 10.171911 11.194792 6.736231 7.952434 24 C 6.292496 9.279573 9.908074 5.590492 7.113546 25 C 4.975474 7.967003 8.980269 4.462124 6.107200 26 C 5.265359 2.373805 3.622844 2.358971 2.975714 27 C 6.429418 3.622342 2.346947 2.646515 3.596622 28 C 7.599832 4.074699 1.344996 4.030765 4.595655 29 C 7.843835 3.614724 2.351661 4.944449 5.068237 30 C 6.924214 2.342225 3.608282 4.796051 4.646146 31 C 5.600324 1.354548 4.065421 3.685208 3.637078 32 H 8.071093 6.887209 6.619652 4.774903 3.125460 33 H 6.764330 3.341474 4.901017 4.262455 2.133118 34 H 4.125921 4.781530 5.735871 0.974340 3.240868 35 H 2.849036 2.275649 6.230999 3.357533 4.114443 36 H 2.453814 7.229864 10.617886 6.047313 6.865780 37 H 4.432298 8.684447 11.342569 6.555113 7.252343 38 H 6.777205 10.756667 12.648916 7.951286 8.742139 39 H 7.114945 9.724590 9.752526 5.779573 7.445612 40 H 4.914989 7.361341 7.988356 3.627051 5.631629 41 H 6.571568 4.511156 2.587011 2.248012 3.719217 42 H 8.878003 4.500829 2.596705 5.987897 6.030116 43 H 7.363695 2.555128 4.506593 5.765468 5.379486 44 H 4.130204 2.333380 6.147295 3.360640 2.075293 45 H 3.542378 3.868264 6.737200 2.708953 2.046092 46 H 4.208215 4.652079 5.516921 2.616556 5.170738 47 H 3.467215 4.384281 6.609452 3.938739 5.954790 48 H 4.613299 3.474293 4.914473 3.348675 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474992 6.433554 0.000000 9 N 9.131192 11.230744 7.624181 0.000000 10 C 1.320067 1.359437 5.761622 9.920982 0.000000 11 C 2.203360 1.321600 5.650890 11.285821 2.088323 12 C 2.438496 3.602090 3.345699 9.962270 3.475261 13 C 3.300255 4.376334 2.955473 9.966911 4.273108 14 C 4.630828 5.868304 2.474250 10.036392 5.727114 15 C 5.748497 6.879043 3.182174 10.375012 6.761496 16 C 4.758334 6.437564 1.302996 8.884967 6.017194 17 C 6.085892 8.072787 2.305154 7.760255 7.403941 18 C 5.283157 7.386498 1.379655 6.861987 6.590415 19 C 8.209121 10.364381 6.481941 1.159880 9.083923 20 C 5.648145 7.875465 2.463315 5.387406 6.879487 21 C 6.533352 8.784064 3.726336 4.831219 7.726771 22 C 7.240734 9.496225 4.871026 3.508736 8.328684 23 C 7.164526 9.380599 5.079471 2.595286 8.158370 24 C 6.364816 8.532824 4.247533 3.509174 7.356461 25 C 5.555579 7.741315 2.868486 4.831924 6.676636 26 C 3.991719 4.275288 4.420381 11.307541 4.588480 27 C 4.331340 4.331985 5.187057 11.480843 4.663708 28 C 5.392742 4.860903 6.538105 12.795217 5.473900 29 C 6.086603 5.317285 7.208605 13.880508 6.150958 30 C 5.850763 5.267285 6.681814 13.746684 6.093864 31 C 4.871809 4.764787 5.351201 12.525510 5.361264 32 H 2.099332 2.151402 6.395953 9.642222 1.080850 33 H 3.231524 2.148821 6.124542 12.221728 3.147901 34 H 3.268791 5.019004 1.925025 8.128777 4.392318 35 H 5.106488 6.100368 3.316507 10.930589 6.141477 36 H 6.957768 8.970591 3.347954 7.718757 8.264946 37 H 6.898860 9.103429 4.065847 5.634890 8.117282 38 H 8.059247 10.298415 5.827816 3.491494 9.117212 39 H 6.625660 8.681281 4.887626 3.492214 7.495458 40 H 5.167541 7.238846 2.525549 5.645400 6.259184 41 H 4.124523 4.412932 4.937199 10.679662 4.471794 42 H 7.022533 6.023891 8.283296 14.882931 6.958433 43 H 6.649892 5.944060 7.440709 14.656594 6.867147 44 H 3.262952 3.968436 4.036683 10.874918 4.124994 45 H 2.523233 4.196274 2.737852 9.113342 3.756680 46 H 5.645658 6.911291 3.002012 9.651219 6.644022 47 H 6.656635 7.875619 3.486511 10.576393 7.732688 48 H 6.074305 6.860914 4.184684 11.331198 6.938512 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760464 2.549200 1.563819 0.000000 15 C 5.839380 3.921312 2.560316 1.535518 0.000000 16 C 5.443263 2.968092 2.521184 1.506490 2.487513 17 C 7.221027 4.774955 4.810113 3.917141 4.683922 18 C 6.669111 4.355407 4.256067 3.668841 4.359573 19 C 10.331825 8.891847 8.888486 8.909164 9.276949 20 C 7.373659 5.318919 5.260991 4.931322 5.494989 21 C 8.342097 6.338767 6.491667 6.137473 6.787005 22 C 9.213181 7.410325 7.553667 7.333926 7.902447 23 C 9.216984 7.603681 7.587308 7.527947 7.942410 24 C 8.350187 6.780065 6.569400 6.589081 6.879134 25 C 7.385844 5.594928 5.321912 5.229733 5.568044 26 C 3.218338 2.512438 1.526214 2.538109 3.003433 27 C 3.606810 3.567885 2.533196 3.629261 3.682264 28 C 4.238042 4.702642 3.806461 4.778927 4.684801 29 C 4.539299 5.064514 4.351072 5.133810 5.125898 30 C 4.231236 4.383476 3.849077 4.427611 4.658527 31 C 3.574294 3.107891 2.562983 3.125101 3.624817 32 H 3.131999 4.461947 5.200786 6.636760 7.616038 33 H 1.080474 2.854689 3.539703 4.812775 5.838520 34 H 4.377396 2.656002 1.924536 2.487239 3.074872 35 H 4.871903 2.749844 2.166449 1.092095 2.154447 36 H 8.144870 5.732917 5.869124 4.953806 5.683844 37 H 8.579942 6.488112 6.780975 6.303465 7.066990 38 H 10.040695 8.262572 8.510011 8.263274 8.882820 39 H 8.604067 7.243326 6.914098 7.064297 7.216170 40 H 6.853694 5.129617 4.619128 4.608350 4.789394 41 H 3.914860 3.808119 2.725529 3.871171 3.833141 42 H 5.362758 6.109103 5.433928 6.185441 6.093717 43 H 4.885495 5.066546 4.698367 5.102202 5.371522 44 H 2.733050 1.090353 2.190389 2.807506 4.226509 45 H 3.308903 1.090307 2.180507 2.762181 4.198942 46 H 6.024478 4.220773 2.782021 2.169587 1.092042 47 H 6.795259 4.715256 3.510881 2.171453 1.092338 48 H 5.800447 4.242323 2.824927 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613607 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716921 3.034747 2.503541 3.719554 1.400270 22 C 5.972906 4.411611 3.775451 2.453540 2.420887 23 C 6.316405 5.202677 4.266712 1.435407 2.792120 24 C 5.538517 4.939377 3.764810 2.453731 2.421042 25 C 4.155916 3.756652 2.486863 3.720024 1.399888 26 C 3.866641 6.243106 5.748416 10.258344 6.749359 27 C 4.882132 7.240722 6.554645 10.497530 7.363624 28 C 6.137797 8.534618 7.908685 11.833293 8.745125 29 C 6.585757 8.991463 8.551207 12.879051 9.538997 30 C 5.874260 8.214328 7.955354 12.693663 9.079832 31 C 4.527887 6.848516 6.598283 11.451059 7.747313 32 H 6.813605 8.023883 7.121893 8.900420 7.202538 33 H 5.697538 7.608551 7.193683 11.236483 8.050556 34 H 2.451988 4.194230 3.174504 7.071623 3.771581 35 H 2.120067 4.267416 4.329163 9.789934 5.699106 36 H 3.489656 1.079784 2.208827 6.611453 2.940129 37 H 4.822892 2.753553 2.729253 4.584708 2.161175 38 H 6.859459 5.077053 4.648565 2.675474 3.403656 39 H 6.179946 5.875697 4.633374 2.675764 3.404001 40 H 3.778780 4.023073 2.686563 4.593498 2.150984 41 H 4.904000 7.143173 6.283058 9.739450 6.904955 42 H 7.650929 10.059264 9.629033 13.897655 10.610876 43 H 6.517918 8.773550 8.655011 13.585569 9.854575 44 H 3.355883 5.095259 4.950995 9.787839 6.059366 45 H 2.579885 3.931258 3.509425 8.029969 4.423688 46 H 2.771799 4.805594 4.202178 8.590231 5.102619 47 H 2.697380 4.501012 4.416674 9.468486 5.611669 48 H 3.440364 5.716448 5.412397 10.249437 6.538348 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789325 2.426803 1.399166 0.000000 25 C 2.414453 2.789203 2.407534 1.386114 0.000000 26 C 8.005697 9.042190 8.997700 7.904395 6.702295 27 C 8.678496 9.580654 9.337006 8.131189 7.056135 28 C 10.061693 10.963931 10.697459 9.471472 8.420858 29 C 10.818140 11.820070 11.680445 10.509894 9.377767 30 C 10.293808 11.396309 11.419289 10.342835 9.121047 31 C 8.937370 10.064329 10.147532 9.121742 7.867525 32 H 7.961137 8.395106 8.119351 7.370253 6.881612 33 H 9.047442 10.006136 10.068990 9.184631 8.136943 34 H 5.091072 5.977856 5.817881 4.708874 3.526312 35 H 6.793423 8.061489 8.385657 7.534650 6.162425 36 H 2.942672 4.262038 5.272458 5.281629 4.281402 37 H 1.084389 2.133378 3.385673 3.873479 3.402041 38 H 2.146804 1.083858 2.157661 3.408601 3.873036 39 H 3.873299 3.408707 2.157098 1.083981 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083569 41 H 8.238497 9.025720 8.650144 7.391591 6.418387 42 H 11.896127 12.886904 12.719256 11.529049 10.418861 43 H 11.021580 12.176256 12.282570 11.252430 9.997893 44 H 6.996668 8.149052 8.469420 7.717609 6.493430 45 H 5.341964 6.429330 6.724788 6.024502 4.851854 46 H 6.461367 7.448523 7.318868 6.159232 4.927750 47 H 6.816999 7.974609 8.117490 7.145042 5.828650 48 H 7.843999 8.946120 8.937880 7.824491 6.542432 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443035 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720464 2.394090 1.384319 32 H 5.558326 5.490904 6.267573 7.034684 7.088461 33 H 3.050981 3.546346 3.921094 3.901357 3.445859 34 H 3.196720 3.609188 4.993507 5.876990 5.634870 35 H 2.758590 4.040294 4.998824 5.055939 4.099686 36 H 7.296765 8.315923 9.604795 10.031290 9.209684 37 H 8.304511 9.118040 10.486888 11.128980 10.480315 38 H 10.013518 10.596800 11.980970 12.806994 12.337516 39 H 8.131363 8.173697 9.460885 10.592086 10.566665 40 H 5.897898 6.136942 7.479905 8.485678 8.319963 41 H 2.146072 1.081635 2.145965 3.402896 3.867486 42 H 3.908237 3.404927 2.147747 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753131 3.993518 4.929169 4.988502 4.059710 45 H 3.461372 4.469047 5.689999 6.121755 5.431186 46 H 3.332405 3.678403 4.770487 5.475860 5.248005 47 H 4.010067 4.742936 5.666542 5.989648 5.425124 48 H 2.668693 3.205914 3.956536 4.270610 3.875144 31 32 33 34 35 31 C 0.000000 32 H 6.397909 0.000000 33 H 2.983382 4.162813 0.000000 34 H 4.434688 5.028159 4.942293 0.000000 35 H 2.824038 7.125555 4.716757 3.490227 0.000000 36 H 7.846204 8.838185 8.537145 5.234506 5.212475 37 H 9.101680 8.418811 9.218670 5.621547 6.806389 38 H 10.990880 9.141693 10.837664 6.998574 8.928230 39 H 9.422080 7.418080 9.465232 4.995647 8.072092 40 H 7.124482 6.528348 7.565122 2.751875 5.623867 41 H 3.367036 5.153536 4.130085 3.169727 4.522758 42 H 3.386796 7.792815 4.663333 6.930425 6.063196 43 H 2.135623 7.880891 3.960668 6.556430 4.572399 44 H 2.822190 5.161154 2.695136 3.633994 2.562052 45 H 4.114056 4.606106 3.796245 2.540249 3.070574 46 H 4.258788 7.390720 6.181444 2.647021 3.061419 47 H 4.432378 8.586992 6.758000 3.887950 2.512297 48 H 3.076395 7.832981 5.641083 3.742152 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726886 2.457287 0.000000 39 H 6.291975 4.957420 4.303629 0.000000 40 H 4.747597 4.298184 4.956596 2.472027 0.000000 41 H 8.218907 8.789537 10.064176 7.331621 5.454505 42 H 11.095212 12.212047 13.878340 11.570456 9.507060 43 H 9.719876 11.124411 13.085711 11.528635 9.238304 44 H 5.985294 7.000050 8.945197 8.242353 6.076023 45 H 4.836724 5.447735 7.241290 6.599023 4.561682 46 H 5.816454 6.898872 8.475434 6.380465 4.040434 47 H 5.392988 7.007394 8.908387 7.556029 5.157851 48 H 6.714274 8.125762 9.936600 8.085461 5.700006 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985474 4.539468 0.000000 45 H 4.538398 7.176929 6.087838 1.771895 0.000000 46 H 3.518062 6.435683 6.082396 4.762035 4.411708 47 H 4.911856 6.909040 6.005487 4.906287 4.853284 48 H 3.564004 5.171793 4.573255 4.423880 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729692 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661610696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237042847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000607 0.000223 -0.000183 Rot= 1.000000 -0.000005 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 0.000000219 0.000001804 0.000001252 2 9 0.000000488 0.000001752 0.000001128 3 9 -0.000001487 -0.000000707 -0.000000868 4 8 -0.000000011 -0.000000371 0.000000654 5 7 0.000001726 -0.000000266 0.000000219 6 7 0.000001937 -0.000001374 -0.000001133 7 7 0.000002121 -0.000000697 0.000000039 8 7 -0.000000432 0.000000653 0.000000169 9 7 -0.000000057 -0.000002985 -0.000001994 10 6 0.000002268 -0.000001946 -0.000000224 11 6 0.000001683 -0.000001506 -0.000000404 12 6 0.000000653 0.000000592 0.000000497 13 6 0.000000117 0.000000653 -0.000000197 14 6 -0.000000838 0.000001209 0.000000905 15 6 -0.000001990 0.000001295 0.000000401 16 6 -0.000000693 0.000001520 0.000000731 17 6 -0.000000135 0.000001326 0.000000734 18 6 -0.000000021 0.000000386 0.000000281 19 6 0.000000140 -0.000002781 -0.000001339 20 6 -0.000000202 -0.000000228 0.000000096 21 6 0.000000357 -0.000000338 0.000000035 22 6 0.000000030 -0.000000738 -0.000000357 23 6 -0.000000104 -0.000001664 -0.000001218 24 6 -0.000000560 -0.000001694 -0.000001789 25 6 -0.000000023 -0.000001176 -0.000000883 26 6 -0.000000645 0.000001135 0.000000004 27 6 -0.000000728 -0.000000068 -0.000000533 28 6 -0.000001198 0.000000006 0.000000181 29 6 -0.000001082 0.000000866 0.000000133 30 6 -0.000000186 0.000001428 0.000000595 31 6 -0.000000044 0.000001150 0.000000730 32 1 0.000002444 -0.000002418 -0.000001082 33 1 0.000001829 -0.000000077 0.000000305 34 1 -0.000000023 -0.000000601 -0.000000017 35 1 -0.000000328 0.000001560 0.000001359 36 1 0.000000568 0.000001498 0.000001039 37 1 0.000001078 0.000000136 0.000000392 38 1 0.000000864 -0.000001001 -0.000000430 39 1 -0.000000943 -0.000002313 -0.000001719 40 1 -0.000000961 -0.000001077 -0.000000746 41 1 -0.000001229 -0.000000587 -0.000000777 42 1 -0.000001059 0.000000775 0.000000271 43 1 -0.000000124 0.000001929 0.000001154 44 1 0.000001281 0.000000510 0.000000936 45 1 0.000001261 0.000000404 0.000000319 46 1 -0.000002052 0.000000717 -0.000000009 47 1 -0.000001953 0.000001939 0.000000696 48 1 -0.000001956 0.000001369 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002985 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001117 RMS 0.000000210 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -2.54D-08 DEPred=-2.58D-08 R= 9.85D-01 Trust test= 9.85D-01 RLast= 2.35D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00251 0.00274 0.00453 0.00653 Eigenvalues --- 0.00845 0.01011 0.01246 0.01318 0.01671 Eigenvalues --- 0.01816 0.01936 0.02042 0.02098 0.02109 Eigenvalues --- 0.02125 0.02140 0.02163 0.02180 0.02205 Eigenvalues --- 0.02210 0.02234 0.02243 0.02254 0.02260 Eigenvalues --- 0.02280 0.02299 0.02320 0.02415 0.02464 Eigenvalues --- 0.02521 0.02572 0.03286 0.04381 0.04654 Eigenvalues --- 0.04877 0.04935 0.05190 0.05493 0.05522 Eigenvalues --- 0.05614 0.06003 0.06470 0.06789 0.07121 Eigenvalues --- 0.08275 0.08440 0.08911 0.09631 0.12653 Eigenvalues --- 0.13498 0.14385 0.14928 0.15672 0.15823 Eigenvalues --- 0.15927 0.15964 0.15980 0.16002 0.16013 Eigenvalues --- 0.16032 0.16039 0.16111 0.16582 0.18352 Eigenvalues --- 0.18750 0.19407 0.20380 0.21955 0.21992 Eigenvalues --- 0.22552 0.23048 0.23072 0.23349 0.24042 Eigenvalues --- 0.24191 0.24396 0.24614 0.24866 0.25026 Eigenvalues --- 0.25147 0.25387 0.25788 0.26548 0.27128 Eigenvalues --- 0.28465 0.29438 0.30331 0.30676 0.32201 Eigenvalues --- 0.32683 0.33475 0.33901 0.34400 0.34580 Eigenvalues --- 0.34654 0.34828 0.34866 0.35267 0.35358 Eigenvalues --- 0.35459 0.35506 0.35523 0.35618 0.35724 Eigenvalues --- 0.35851 0.35979 0.36107 0.36426 0.37270 Eigenvalues --- 0.37553 0.39560 0.41844 0.42370 0.42916 Eigenvalues --- 0.43173 0.44868 0.45749 0.45969 0.46214 Eigenvalues --- 0.46632 0.47044 0.47444 0.48089 0.48370 Eigenvalues --- 0.48888 0.49336 0.51222 0.51698 0.52512 Eigenvalues --- 0.53092 0.53733 0.55474 0.57220 0.60493 Eigenvalues --- 0.63708 0.68600 1.25360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.69708189D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14178 0.01207 0.83964 0.00762 -0.00111 Iteration 1 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.577012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.928107 6.677756 2 9 0 -2.006116 10.812592 2.835526 3 9 0 2.413128 9.468133 0.000796 4 8 0 1.073011 8.393349 4.472314 5 7 0 1.116976 11.170539 5.083944 6 7 0 2.152744 10.907471 5.912739 7 7 0 2.697720 12.553181 4.460932 8 7 0 -0.511530 7.358146 6.486405 9 7 0 3.789907 4.281078 11.977981 10 6 0 3.071453 11.761143 5.500676 11 6 0 1.462004 12.147009 4.227147 12 6 0 -0.104820 10.396337 5.145658 13 6 0 -0.064346 9.169089 4.193958 14 6 0 -1.365235 8.319781 4.372556 15 6 0 -1.374109 7.104625 3.433869 16 6 0 -1.499564 7.859579 5.800730 17 6 0 -2.209298 7.235772 8.040863 18 6 0 -0.891050 7.006983 7.765505 19 6 0 2.997796 4.743465 11.267996 20 6 0 0.109545 6.428578 8.681420 21 6 0 -0.108427 6.398017 10.064282 22 6 0 0.832809 5.843013 10.916301 23 6 0 2.017383 5.315466 10.389361 24 6 0 2.251050 5.348170 9.010232 25 6 0 1.300334 5.902007 8.167192 26 6 0 0.063039 9.652185 2.751832 27 6 0 1.188605 9.324844 1.997836 28 6 0 1.314172 9.798788 0.702206 29 6 0 0.354157 10.599443 0.106074 30 6 0 -0.774426 10.932138 0.846892 31 6 0 -0.898407 10.457627 2.141423 32 1 0 4.043093 11.818749 5.970606 33 1 0 0.791246 12.526657 3.469930 34 1 0 0.903476 7.945424 5.320818 35 1 0 -2.219672 8.957557 4.136228 36 1 0 -2.757836 7.022235 8.946093 37 1 0 -1.011521 6.825161 10.486028 38 1 0 0.658249 5.824839 11.985855 39 1 0 3.169621 4.939515 8.604961 40 1 0 1.475032 5.923590 7.098017 41 1 0 1.961650 8.704582 2.430977 42 1 0 0.486813 10.952739 -0.909219 43 1 0 -1.557531 11.555489 0.432290 44 1 0 -0.946460 11.045054 4.901368 45 1 0 -0.209687 10.061763 6.178049 46 1 0 -0.495221 6.482298 3.615033 47 1 0 -2.270964 6.503642 3.600220 48 1 0 -1.365262 7.427057 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648874 4.244153 4.790152 0.000000 5 N 5.472172 3.864869 5.515124 2.844082 0.000000 6 N 5.994955 5.174394 6.090203 3.092160 1.352376 7 N 7.660858 5.272349 5.430592 4.465872 2.190570 8 N 2.553165 5.243653 7.420836 2.763870 4.376445 9 N 9.348777 12.642746 13.124559 8.979273 10.106284 10 C 7.270077 5.812441 5.994995 4.048868 2.083856 11 C 6.606872 3.968013 5.093433 3.781716 1.344112 12 C 4.096398 3.020746 5.802692 2.419222 1.447751 13 C 4.035554 2.883905 4.879541 1.404576 2.488654 14 C 2.848972 2.997881 5.891267 2.441395 3.846331 15 C 3.717714 3.808735 5.631636 2.954247 5.045781 16 C 1.733180 4.215366 7.178847 2.944103 4.280481 17 C 1.717969 6.319055 9.539023 4.984785 5.940527 18 C 2.539573 6.326984 8.790083 4.077334 5.343981 19 C 8.191498 11.531695 12.231686 7.950330 9.115222 20 C 3.986025 7.607238 9.481488 4.743960 6.036799 21 C 4.704243 8.680127 10.819317 6.053697 7.005879 22 C 6.078561 9.902279 11.609787 6.934470 7.904408 23 C 6.760533 10.171890 11.194799 6.736218 7.952361 24 C 6.292495 9.279566 9.908093 5.590491 7.113497 25 C 4.975473 7.967002 8.980289 4.462128 6.107165 26 C 5.265364 2.373805 3.622844 2.358976 2.975723 27 C 6.429423 3.622342 2.346947 2.646523 3.596635 28 C 7.599835 4.074698 1.344996 4.030773 4.595673 29 C 7.843838 3.614723 2.351661 4.944457 5.068257 30 C 6.924217 2.342225 3.608281 4.796056 4.646164 31 C 5.600329 1.354548 4.065421 3.685212 3.637093 32 H 8.071079 6.887235 6.619729 4.774895 3.125461 33 H 6.764358 3.341515 4.901017 4.262440 2.133119 34 H 4.125930 4.781532 5.735881 0.974340 3.240842 35 H 2.849037 2.275650 6.230997 3.357536 4.114447 36 H 2.453816 7.229863 10.617892 6.047317 6.865770 37 H 4.432299 8.684411 11.342557 6.555092 7.252263 38 H 6.777206 10.756628 12.648907 7.951262 8.742043 39 H 7.114944 9.724591 9.752555 5.779578 7.445574 40 H 4.914987 7.361356 7.988389 3.627072 5.631622 41 H 6.571573 4.511156 2.587011 2.248022 3.719226 42 H 8.878005 4.500828 2.596705 5.987905 6.030137 43 H 7.363697 2.555126 4.506593 5.765474 5.379504 44 H 4.130232 2.333370 6.147286 3.360638 2.075295 45 H 3.542380 3.868250 6.737212 2.708958 2.046090 46 H 4.208208 4.652083 5.516921 2.616563 5.170733 47 H 3.467205 4.384285 6.609447 3.938745 5.954788 48 H 4.613294 3.474300 4.914466 3.348681 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474948 6.433523 0.000000 9 N 9.131077 11.230610 7.624180 0.000000 10 C 1.320067 1.359437 5.761580 9.920838 0.000000 11 C 2.203360 1.321600 5.650866 11.285718 2.088324 12 C 2.438496 3.602091 3.345687 9.962225 3.475261 13 C 3.300253 4.376342 2.955470 9.966892 4.273113 14 C 4.630818 5.868312 2.474250 10.036389 5.727113 15 C 5.748489 6.879056 3.182184 10.375034 6.761499 16 C 4.758313 6.437558 1.302995 8.884965 6.017178 17 C 6.085861 8.072768 2.305154 7.760256 7.403909 18 C 5.283108 7.386460 1.379655 6.861987 6.590365 19 C 8.209011 10.364258 6.481939 1.159880 9.083788 20 C 5.648074 7.875400 2.463315 5.387406 6.879409 21 C 6.533252 8.783965 3.726331 4.831220 7.726659 22 C 7.240621 9.496107 4.871021 3.508737 8.328552 23 C 7.164425 9.380493 5.079469 2.595287 8.158250 24 C 6.364743 8.532750 4.247535 3.509174 7.356375 25 C 5.555523 7.741264 2.868491 4.831925 6.676574 26 C 3.991734 4.275318 4.420382 11.307527 4.588507 27 C 4.331367 4.332024 5.187062 11.480838 4.663749 28 C 5.392776 4.860957 6.538110 12.795214 5.473955 29 C 6.086637 5.317346 7.208608 13.880500 6.151014 30 C 5.850789 5.267339 6.681814 13.746668 6.093910 31 C 4.871828 4.764829 5.351199 12.525491 5.361298 32 H 2.099332 2.151403 6.395906 9.642051 1.080850 33 H 3.231524 2.148821 6.124528 12.221639 3.147901 34 H 3.268755 5.018978 1.925027 8.128760 4.392286 35 H 5.106483 6.100384 3.316504 10.930581 6.141483 36 H 6.957736 8.970571 3.347953 7.718758 8.264911 37 H 6.898753 9.103321 4.065839 5.634891 8.117162 38 H 8.059119 10.298277 5.827810 3.491495 9.117061 39 H 6.625602 8.681220 4.887631 3.492214 7.495387 40 H 5.167519 7.238831 2.525560 5.645400 6.259160 41 H 4.124548 4.412961 4.937206 10.679663 4.471831 42 H 7.022570 6.023956 8.283299 14.882924 6.958494 43 H 6.649917 5.944116 7.440707 14.656574 6.867192 44 H 3.262953 3.968436 4.036681 10.874879 4.124994 45 H 2.523230 4.196269 2.737835 9.113303 3.756674 46 H 5.645647 6.911298 3.002025 9.651249 6.644021 47 H 6.656624 7.875632 3.486524 10.576428 7.732688 48 H 6.074306 6.860938 4.184692 11.331218 6.938526 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553548 0.000000 14 C 4.760472 2.549199 1.563820 0.000000 15 C 5.839388 3.921312 2.560317 1.535518 0.000000 16 C 5.443262 2.968092 2.521187 1.506490 2.487514 17 C 7.221020 4.774957 4.810116 3.917142 4.683923 18 C 6.669085 4.355396 4.256065 3.668841 4.359581 19 C 10.331731 8.891806 8.888469 8.909162 9.276970 20 C 7.373611 5.318898 5.260983 4.931322 5.495003 21 C 8.342020 6.338725 6.491648 6.137466 6.787019 22 C 9.213090 7.410278 7.553645 7.333920 7.902464 23 C 9.216903 7.603644 7.587293 7.527945 7.942429 24 C 8.350132 6.780047 6.569396 6.589084 6.879152 25 C 7.385807 5.594920 5.321914 5.229738 5.568060 26 C 3.218354 2.512437 1.526216 2.538111 3.003436 27 C 3.606825 3.567889 2.533199 3.629262 3.682263 28 C 4.238066 4.702645 3.806463 4.778928 4.684800 29 C 4.539331 5.064515 4.351074 5.133812 5.125901 30 C 4.231270 4.383474 3.849079 4.427614 4.658532 31 C 3.574324 3.107888 2.562984 3.125103 3.624821 32 H 3.132000 4.461947 5.200791 6.636757 7.616040 33 H 1.080474 2.854691 3.539706 4.812789 5.838535 34 H 4.377371 2.655996 1.924538 2.487246 3.074885 35 H 4.871920 2.749843 2.166451 1.092095 2.154447 36 H 8.144864 5.732920 5.869128 4.953808 5.683846 37 H 8.579858 6.488062 6.780950 6.303455 7.067002 38 H 10.040588 8.262516 8.509983 8.263266 8.882838 39 H 8.604021 7.243318 6.914101 7.064303 7.216189 40 H 6.853686 5.129630 4.619146 4.608361 4.789408 41 H 3.914865 3.808126 2.725532 3.871170 3.833137 42 H 5.362792 6.109104 5.433931 6.185442 6.093720 43 H 4.885533 5.066542 4.698368 5.102204 5.371528 44 H 2.733052 1.090353 2.190388 2.807513 4.226514 45 H 3.308900 1.090307 2.180507 2.762173 4.198937 46 H 6.024480 4.220774 2.782023 2.169588 1.092042 47 H 6.795268 4.715256 3.510882 2.171454 1.092338 48 H 5.800462 4.242324 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613608 5.702112 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716917 3.034752 2.503540 3.719555 1.400270 22 C 5.972903 4.411614 3.775451 2.453541 2.420886 23 C 6.316404 5.202678 4.266712 1.435407 2.792119 24 C 5.538518 4.939375 3.764810 2.453731 2.421042 25 C 4.155919 3.756649 2.486863 3.720024 1.399888 26 C 3.866644 6.243109 5.748416 10.258332 6.749356 27 C 4.882136 7.240728 6.554650 10.497527 7.363628 28 C 6.137800 8.534623 7.908689 11.833292 8.745129 29 C 6.585760 8.991466 8.551209 12.879045 9.538998 30 C 5.874262 8.214329 7.955353 12.693650 9.079828 31 C 4.527888 6.848517 6.598280 11.451043 7.747307 32 H 6.813584 8.023842 7.121834 8.900260 7.202448 33 H 5.697548 7.608558 7.193669 11.236403 8.050521 34 H 2.451997 4.194236 3.174506 7.071608 3.771577 35 H 2.120066 4.267415 4.329161 9.789927 5.699101 36 H 3.489657 1.079783 2.208826 6.611454 2.940128 37 H 4.822885 2.753561 2.729252 4.584709 2.161175 38 H 6.859454 5.077059 4.648564 2.675475 3.403656 39 H 6.179950 5.875694 4.633374 2.675764 3.404001 40 H 3.778787 4.023068 2.686564 4.593499 2.150984 41 H 4.904005 7.143181 6.283066 9.739453 6.904963 42 H 7.650932 10.059267 9.629036 13.897651 10.610877 43 H 6.517919 8.773548 8.655008 13.585552 9.854568 44 H 3.355894 5.095274 4.950997 9.787805 6.059355 45 H 2.579878 3.931253 3.509410 8.029932 4.423664 46 H 2.771801 4.805597 4.202189 8.590259 5.102637 47 H 2.697382 4.501014 4.416686 9.468519 5.611688 48 H 3.440366 5.716450 5.412404 10.249456 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005681 9.042172 8.997690 7.904397 6.702302 27 C 8.678488 9.580644 9.337005 8.131200 7.056150 28 C 10.061685 10.963922 10.697460 9.471485 8.420874 29 C 10.818127 11.820056 11.680441 10.509904 9.377781 30 C 10.293789 11.396288 11.419278 10.342839 9.121055 31 C 8.937349 10.064306 10.147518 9.121741 7.867530 32 H 7.961007 8.394953 8.119210 7.370151 6.881537 33 H 9.047381 10.006061 10.068922 9.184587 8.136917 34 H 5.091058 5.977838 5.817868 4.708870 3.526315 35 H 6.793411 8.061477 8.385651 7.534650 6.162427 36 H 2.942679 4.262044 5.272457 5.281624 4.281395 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238495 9.025717 8.650149 7.391606 6.418405 42 H 11.896115 12.886890 12.719253 11.529061 10.418875 43 H 11.021556 12.176231 12.282555 11.252431 9.997899 44 H 6.996637 8.149015 8.469392 7.717598 6.493429 45 H 5.341919 6.429283 6.724754 6.024487 4.851848 46 H 6.461388 7.448547 7.318893 6.159255 4.927769 47 H 6.817024 7.974639 8.117519 7.145065 5.828668 48 H 7.844010 8.946135 8.937897 7.824508 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558357 5.490953 6.267638 7.034748 7.088512 33 H 3.050990 3.546345 3.921099 3.901375 3.445889 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758591 4.040293 4.998823 5.055939 4.099687 36 H 7.296769 8.315929 9.604799 10.031293 9.209686 37 H 8.304488 9.118024 10.486871 11.128958 10.480286 38 H 10.013492 10.596784 11.980953 12.806971 12.337486 39 H 8.131373 8.173716 9.460907 10.592106 10.566678 40 H 5.897921 6.136971 7.479935 8.485707 8.319987 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993511 4.929158 4.988489 4.059695 45 H 3.461372 4.469055 5.690005 6.121756 5.431180 46 H 3.332409 3.678405 4.770490 5.475866 5.248013 47 H 4.010069 4.742935 5.666540 5.989649 5.425128 48 H 2.668696 3.205910 3.956533 4.270613 3.875151 31 32 33 34 35 31 C 0.000000 32 H 6.397946 0.000000 33 H 2.983411 4.162814 0.000000 34 H 4.434693 5.028127 4.942274 0.000000 35 H 2.824039 7.125558 4.716784 3.490232 0.000000 36 H 7.846205 8.838139 8.537154 5.234511 5.212475 37 H 9.101650 8.418674 9.218603 5.621529 6.806372 38 H 10.990849 9.141518 10.837575 6.998553 8.928214 39 H 9.422088 7.417995 9.465196 4.995648 8.072095 40 H 7.124502 6.528315 7.565122 2.751895 5.623877 41 H 3.367036 5.153582 4.130075 3.169737 4.522757 42 H 3.386796 7.792887 4.663351 6.930434 6.063196 43 H 2.135623 7.880942 3.960705 6.556435 4.572400 44 H 2.822177 5.161154 2.695141 3.633993 2.562060 45 H 4.114049 4.606101 3.796245 2.540249 3.070562 46 H 4.258794 7.390719 6.181450 2.647036 3.061418 47 H 4.432381 8.586991 6.758019 3.887964 2.512297 48 H 3.076402 7.832995 5.641102 3.742164 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336633 0.000000 38 H 4.726897 2.457287 0.000000 39 H 6.291967 4.957421 4.303630 0.000000 40 H 4.747587 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789528 10.064167 7.331644 5.454537 42 H 11.095215 12.212025 13.878318 11.570478 9.507090 43 H 9.719875 11.124378 13.085676 11.528645 9.238326 44 H 5.985312 7.000010 8.945149 8.242350 6.076042 45 H 4.836721 5.447679 7.241233 6.599019 4.561699 46 H 5.816456 6.898890 8.475460 6.380489 4.040449 47 H 5.392990 7.007419 8.908420 7.556050 5.157861 48 H 6.714277 8.125771 9.936614 8.085480 5.700021 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476354 5.985459 4.539451 0.000000 45 H 4.538413 7.176930 6.087829 1.771894 0.000000 46 H 3.518061 6.435689 6.082403 4.762040 4.411707 47 H 4.911852 6.909041 6.005492 4.906294 4.853277 48 H 3.563996 5.171796 4.573264 4.423883 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663339238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238772130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000049 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775723 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 -0.000000160 0.000001963 0.000001273 2 9 0.000000381 0.000001868 0.000001222 3 9 -0.000001554 -0.000000579 -0.000000653 4 8 -0.000000501 -0.000000332 -0.000000521 5 7 0.000001848 -0.000000287 -0.000000420 6 7 0.000001639 -0.000001108 -0.000000104 7 7 0.000002252 -0.000001686 -0.000000893 8 7 -0.000000283 0.000000425 0.000000315 9 7 0.000000150 -0.000003257 -0.000001777 10 6 0.000002112 -0.000001666 -0.000000540 11 6 0.000001785 -0.000000024 0.000000246 12 6 0.000000809 0.000000194 0.000000569 13 6 0.000000012 0.000000256 0.000000313 14 6 -0.000000986 0.000001044 0.000000466 15 6 -0.000001628 0.000001260 0.000000443 16 6 0.000000091 0.000001446 0.000000785 17 6 0.000000244 0.000001466 0.000000843 18 6 0.000000032 0.000000425 -0.000000139 19 6 -0.000000653 -0.000002235 -0.000002065 20 6 -0.000000088 -0.000000290 -0.000000169 21 6 0.000000419 -0.000000309 0.000000075 22 6 0.000000652 -0.000001255 -0.000000412 23 6 0.000000047 -0.000001751 -0.000000973 24 6 -0.000000377 -0.000001721 -0.000001130 25 6 -0.000000417 -0.000001004 -0.000000806 26 6 -0.000000463 0.000000575 0.000000427 27 6 -0.000000952 0.000000015 -0.000000188 28 6 -0.000001026 0.000000015 -0.000000336 29 6 -0.000001006 0.000000682 0.000000426 30 6 -0.000000363 0.000001340 0.000000605 31 6 0.000000041 0.000001171 0.000000777 32 1 0.000002331 -0.000002477 -0.000001070 33 1 0.000001773 -0.000000171 0.000000508 34 1 -0.000000414 -0.000000387 -0.000000238 35 1 -0.000000256 0.000001711 0.000001171 36 1 0.000000421 0.000001502 0.000001056 37 1 0.000000915 0.000000126 0.000000312 38 1 0.000000808 -0.000001137 -0.000000559 39 1 -0.000001043 -0.000002164 -0.000001668 40 1 -0.000000978 -0.000000890 -0.000000765 41 1 -0.000001047 -0.000000689 -0.000000606 42 1 -0.000001025 0.000000749 0.000000250 43 1 -0.000000061 0.000001861 0.000001159 44 1 0.000001452 0.000000840 0.000000955 45 1 0.000001189 0.000000265 0.000000441 46 1 -0.000002107 0.000000757 0.000000041 47 1 -0.000002026 0.000001955 0.000000771 48 1 -0.000001991 0.000001505 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 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 0.000000589 RMS 0.000000144 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 4.64D-11 DEPred=-5.58D-11 R=-8.32D-01 Trust test=-8.32D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- -0.30909 0.00000 0.00011 0.00110 0.00317 Eigenvalues --- 0.00456 0.00545 0.00827 0.00924 0.01027 Eigenvalues --- 0.01507 0.01666 0.01772 0.01859 0.01981 Eigenvalues --- 0.02101 0.02129 0.02156 0.02165 0.02173 Eigenvalues --- 0.02186 0.02211 0.02224 0.02242 0.02253 Eigenvalues --- 0.02263 0.02278 0.02326 0.02358 0.02387 Eigenvalues --- 0.02505 0.02618 0.02832 0.03037 0.03895 Eigenvalues --- 0.04486 0.04628 0.05218 0.05419 0.05493 Eigenvalues --- 0.05650 0.05840 0.06094 0.06531 0.06750 Eigenvalues --- 0.07475 0.07651 0.08363 0.08741 0.09578 Eigenvalues --- 0.11275 0.13174 0.14277 0.15521 0.15611 Eigenvalues --- 0.15806 0.15891 0.15966 0.15973 0.15998 Eigenvalues --- 0.16011 0.16025 0.16058 0.16259 0.17548 Eigenvalues --- 0.18354 0.19007 0.19627 0.20157 0.21074 Eigenvalues --- 0.21894 0.22124 0.22605 0.22902 0.23198 Eigenvalues --- 0.23932 0.24034 0.24280 0.24598 0.24753 Eigenvalues --- 0.25027 0.25109 0.25502 0.25922 0.26260 Eigenvalues --- 0.27515 0.28417 0.28759 0.29816 0.30135 Eigenvalues --- 0.31952 0.32250 0.33415 0.33563 0.34227 Eigenvalues --- 0.34568 0.34650 0.34782 0.35020 0.35221 Eigenvalues --- 0.35333 0.35495 0.35514 0.35547 0.35627 Eigenvalues --- 0.35769 0.35814 0.35941 0.36108 0.36705 Eigenvalues --- 0.36964 0.37733 0.40647 0.41310 0.42567 Eigenvalues --- 0.42765 0.43507 0.44875 0.45526 0.45887 Eigenvalues --- 0.46367 0.46730 0.47088 0.47645 0.48092 Eigenvalues --- 0.48774 0.49107 0.50489 0.51476 0.52271 Eigenvalues --- 0.52752 0.53635 0.54874 0.57953 0.60017 Eigenvalues --- 0.61944 0.68024 1.25368 Eigenvalue 2 is 6.29D-11 Eigenvector: D73 D74 D75 D76 D63 1 -0.30889 -0.30702 -0.30701 -0.30514 0.22292 D31 D67 D65 D32 D34 1 0.22025 0.21985 0.21870 0.21470 0.20313 Use linear search instead of GDIIS. RFO step: Lambda=-3.09086681D-01 EMin=-3.09086677D-01 I= 1 Eig= -3.09D-01 Dot1= 8.41D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.41D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.83D-08. Quartic linear search produced a step of -0.74535. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03617854 RMS(Int)= 0.00022166 Iteration 2 RMS(Cart)= 0.00050302 RMS(Int)= 0.00002487 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00665 -0.00665 3.26858 R2 3.24649 0.00000 0.00000 0.00331 0.00331 3.24980 R3 2.55972 0.00000 0.00000 -0.01295 -0.01295 2.54678 R4 2.54167 0.00000 0.00000 0.00295 0.00295 2.54462 R5 2.65426 0.00000 0.00000 -0.00066 -0.00066 2.65361 R6 1.84124 0.00000 0.00000 -0.01516 -0.01516 1.82608 R7 2.55562 0.00000 0.00000 0.00588 0.00588 2.56150 R8 2.54000 0.00000 0.00000 -0.01116 -0.01117 2.52883 R9 2.73585 0.00000 0.00000 0.03409 0.03409 2.76995 R10 2.49457 0.00000 0.00000 0.00474 0.00475 2.49931 R11 2.56896 0.00000 0.00000 0.00561 0.00563 2.57459 R12 2.49746 0.00000 0.00000 0.00639 0.00638 2.50384 R13 2.46230 0.00000 0.00000 0.01840 0.01840 2.48070 R14 2.60717 0.00000 0.00000 -0.01719 -0.01719 2.58998 R15 2.19185 0.00000 0.00000 -0.00342 -0.00342 2.18843 R16 2.04251 0.00000 0.00000 0.00247 0.00247 2.04498 R17 2.04180 0.00000 0.00000 -0.00335 -0.00335 2.03845 R18 2.93578 0.00000 0.00000 0.00224 0.00224 2.93802 R19 2.06047 0.00000 0.00000 -0.00360 -0.00360 2.05687 R20 2.06038 0.00000 0.00000 -0.00621 -0.00621 2.05418 R21 2.95519 0.00000 0.00000 0.01128 0.01128 2.96647 R22 2.88413 0.00000 0.00000 -0.00736 -0.00736 2.87677 R23 2.90171 0.00000 0.00000 -0.00652 -0.00652 2.89519 R24 2.84685 0.00000 0.00000 0.01028 0.01028 2.85713 R25 2.06376 0.00000 0.00000 0.00072 0.00072 2.06448 R26 2.06366 0.00000 0.00000 0.00250 0.00250 2.06616 R27 2.06422 0.00000 0.00000 -0.00102 -0.00102 2.06320 R28 2.06410 0.00000 0.00000 0.00406 0.00406 2.06817 R29 2.58136 0.00000 0.00000 -0.00370 -0.00370 2.57766 R30 2.04050 0.00000 0.00000 0.00117 0.00117 2.04167 R31 2.78672 0.00000 0.00000 -0.00469 -0.00469 2.78202 R32 2.71253 0.00000 0.00000 0.02700 0.02700 2.73953 R33 2.64613 0.00000 0.00000 0.01271 0.01272 2.65884 R34 2.64541 0.00000 0.00000 0.00849 0.00849 2.65389 R35 2.61841 0.00000 0.00000 -0.00218 -0.00217 2.61623 R36 2.04920 0.00000 0.00000 -0.00338 -0.00338 2.04582 R37 2.64507 0.00000 0.00000 0.03107 0.03107 2.67614 R38 2.04820 0.00000 0.00000 0.00640 0.00640 2.05460 R39 2.64404 0.00000 0.00000 0.01672 0.01672 2.66076 R40 2.61938 0.00000 0.00000 0.00043 0.00043 2.61981 R41 2.04843 0.00000 0.00000 0.00609 0.00609 2.05452 R42 2.04765 0.00000 0.00000 -0.00296 -0.00296 2.04469 R43 2.63382 0.00000 0.00000 0.00823 0.00823 2.64205 R44 2.63596 0.00000 0.00000 -0.00560 -0.00560 2.63036 R45 2.61783 0.00000 0.00000 0.00242 0.00242 2.62025 R46 2.04399 0.00000 0.00000 -0.00173 -0.00173 2.04226 R47 2.61715 0.00000 0.00000 0.00939 0.00939 2.62655 R48 2.62746 0.00000 0.00000 0.00150 0.00150 2.62896 R49 2.04688 0.00000 0.00000 0.00169 0.00169 2.04856 R50 2.61599 0.00000 0.00000 -0.00366 -0.00366 2.61232 R51 2.04730 0.00000 0.00000 -0.00173 -0.00173 2.04556 A1 1.56336 0.00000 0.00000 -0.00128 -0.00128 1.56208 A2 1.86042 0.00000 0.00000 -0.01151 -0.01151 1.84891 A3 1.91280 0.00000 0.00000 -0.00232 -0.00233 1.91046 A4 2.11321 0.00000 0.00000 -0.00373 -0.00372 2.10949 A5 2.25531 0.00000 0.00000 0.00595 0.00595 2.26127 A6 1.78844 0.00000 0.00000 0.00864 0.00865 1.79709 A7 1.78574 0.00000 0.00000 0.00593 0.00594 1.79167 A8 1.95761 0.00000 0.00000 -0.00507 -0.00507 1.95254 A9 2.00886 0.00000 0.00000 -0.01349 -0.01348 1.99538 A10 2.12279 0.00000 0.00000 0.01314 0.01312 2.13591 A11 2.15151 0.00000 0.00000 0.00040 0.00038 2.15189 A12 1.92893 0.00000 0.00000 0.00125 0.00123 1.93016 A13 2.14437 0.00000 0.00000 -0.00699 -0.00699 2.13738 A14 2.20985 0.00000 0.00000 0.00578 0.00578 2.21564 A15 1.95448 0.00000 0.00000 -0.02750 -0.02753 1.92695 A16 1.90045 0.00000 0.00000 0.01177 0.01185 1.91229 A17 1.86046 0.00000 0.00000 0.00513 0.00491 1.86538 A18 1.93142 0.00000 0.00000 0.01300 0.01309 1.94451 A19 1.91788 0.00000 0.00000 -0.00419 -0.00429 1.91359 A20 1.89703 0.00000 0.00000 0.00225 0.00221 1.89923 A21 1.91345 0.00000 0.00000 0.00394 0.00393 1.91738 A22 1.92946 0.00000 0.00000 0.00025 0.00025 1.92971 A23 1.86972 0.00000 0.00000 0.00092 0.00091 1.87063 A24 1.91494 0.00000 0.00000 -0.00955 -0.00955 1.90540 A25 1.90813 0.00000 0.00000 0.00294 0.00293 1.91106 A26 1.92757 0.00000 0.00000 0.00188 0.00188 1.92945 A27 1.94419 0.00000 0.00000 -0.01088 -0.01085 1.93334 A28 1.92661 0.00000 0.00000 -0.00644 -0.00639 1.92021 A29 1.88489 0.00000 0.00000 0.00808 0.00804 1.89293 A30 1.91482 0.00000 0.00000 0.02042 0.02042 1.93524 A31 1.90217 0.00000 0.00000 -0.00354 -0.00352 1.89865 A32 1.88997 0.00000 0.00000 -0.00788 -0.00788 1.88209 A33 1.92294 0.00000 0.00000 0.00530 0.00526 1.92820 A34 1.92521 0.00000 0.00000 -0.00920 -0.00918 1.91603 A35 1.92880 0.00000 0.00000 0.01344 0.01342 1.94221 A36 1.89862 0.00000 0.00000 -0.00239 -0.00238 1.89624 A37 1.89674 0.00000 0.00000 -0.00273 -0.00281 1.89393 A38 1.89079 0.00000 0.00000 -0.00472 -0.00468 1.88610 A39 1.98480 0.00000 0.00000 -0.00004 -0.00006 1.98473 A40 2.14655 0.00000 0.00000 -0.01324 -0.01325 2.13330 A41 2.15175 0.00000 0.00000 0.01315 0.01314 2.16489 A42 1.92595 0.00000 0.00000 -0.00152 -0.00151 1.92444 A43 2.10966 0.00000 0.00000 -0.00491 -0.00492 2.10474 A44 2.24737 0.00000 0.00000 0.00643 0.00643 2.25380 A45 1.99295 0.00000 0.00000 0.00783 0.00784 2.00079 A46 2.08176 0.00000 0.00000 -0.01006 -0.01007 2.07169 A47 2.20843 0.00000 0.00000 0.00219 0.00218 2.21061 A48 2.11334 0.00000 0.00000 -0.00111 -0.00111 2.11223 A49 2.09043 0.00000 0.00000 -0.00941 -0.00942 2.08101 A50 2.07942 0.00000 0.00000 0.01051 0.01052 2.08993 A51 2.10629 0.00000 0.00000 -0.00501 -0.00500 2.10129 A52 2.10033 0.00000 0.00000 0.00696 0.00696 2.10729 A53 2.07642 0.00000 0.00000 -0.00198 -0.00198 2.07444 A54 2.08790 0.00000 0.00000 -0.00776 -0.00776 2.08014 A55 2.09914 0.00000 0.00000 -0.00121 -0.00121 2.09793 A56 2.09610 0.00000 0.00000 0.00895 0.00895 2.10505 A57 2.09185 0.00000 0.00000 -0.00548 -0.00548 2.08637 A58 2.09278 0.00000 0.00000 -0.00665 -0.00665 2.08612 A59 2.09856 0.00000 0.00000 0.01211 0.01210 2.11066 A60 2.08781 0.00000 0.00000 -0.01391 -0.01392 2.07389 A61 2.09581 0.00000 0.00000 0.01319 0.01319 2.10900 A62 2.09956 0.00000 0.00000 0.00073 0.00073 2.10029 A63 2.10635 0.00000 0.00000 0.00409 0.00409 2.11044 A64 2.08530 0.00000 0.00000 0.00488 0.00488 2.09019 A65 2.09151 0.00000 0.00000 -0.00896 -0.00896 2.08255 A66 2.09929 0.00000 0.00000 0.01539 0.01539 2.11468 A67 2.13973 0.00000 0.00000 -0.01435 -0.01435 2.12538 A68 2.04374 0.00000 0.00000 -0.00105 -0.00105 2.04269 A69 2.09303 0.00000 0.00000 0.00003 0.00003 2.09305 A70 2.08889 0.00000 0.00000 0.00659 0.00659 2.09547 A71 2.10127 0.00000 0.00000 -0.00661 -0.00661 2.09465 A72 2.06882 0.00000 0.00000 -0.00225 -0.00225 2.06658 A73 2.07605 0.00000 0.00000 0.00520 0.00520 2.08125 A74 2.13831 0.00000 0.00000 -0.00295 -0.00295 2.13536 A75 2.06195 0.00000 0.00000 -0.00091 -0.00091 2.06104 A76 2.10266 0.00000 0.00000 0.00900 0.00900 2.11166 A77 2.11857 0.00000 0.00000 -0.00809 -0.00809 2.11049 A78 2.08166 0.00000 0.00000 0.00100 0.00100 2.08266 A79 2.11823 0.00000 0.00000 -0.01043 -0.01043 2.10780 A80 2.08330 0.00000 0.00000 0.00943 0.00943 2.09273 A81 2.08373 0.00000 0.00000 -0.00939 -0.00939 2.07434 A82 2.05172 0.00000 0.00000 0.00551 0.00552 2.05724 A83 2.14768 0.00000 0.00000 0.00388 0.00388 2.15156 A84 3.14157 0.00000 0.00000 0.00110 0.00110 3.14266 A85 3.14182 0.00000 0.00000 -0.00689 -0.00689 3.13493 D1 0.00028 0.00000 0.00000 -0.00095 -0.00096 -0.00068 D2 3.12758 0.00000 0.00000 -0.01080 -0.01072 3.11686 D3 0.00806 0.00000 0.00000 0.00313 0.00313 0.01119 D4 -3.11316 0.00000 0.00000 0.00284 0.00283 -3.11033 D5 1.26609 0.00000 0.00001 0.00977 0.00977 1.27586 D6 -0.84722 0.00000 0.00000 0.01894 0.01895 -0.82827 D7 -2.94834 0.00000 0.00001 0.01595 0.01596 -2.93239 D8 0.00503 0.00000 -0.00001 -0.00078 -0.00078 0.00425 D9 3.08677 0.00000 -0.00001 -0.00218 -0.00218 3.08459 D10 -0.00601 0.00000 0.00001 0.00382 0.00381 -0.00220 D11 -3.13995 0.00000 0.00000 -0.00193 -0.00193 3.14131 D12 -3.08142 0.00000 0.00001 0.00584 0.00585 -3.07557 D13 0.06783 0.00000 0.00001 0.00009 0.00011 0.06794 D14 -1.58159 0.00000 0.00000 0.00024 0.00022 -1.58137 D15 2.56001 0.00000 0.00000 -0.00615 -0.00611 2.55390 D16 0.51638 0.00000 0.00000 -0.01755 -0.01757 0.49881 D17 1.48720 0.00000 -0.00001 -0.00188 -0.00191 1.48528 D18 -0.65439 0.00000 -0.00001 -0.00827 -0.00824 -0.66263 D19 -2.69802 0.00000 -0.00001 -0.01967 -0.01970 -2.71772 D20 -0.00261 0.00000 0.00000 -0.00244 -0.00244 -0.00505 D21 3.13199 0.00000 0.00000 0.00566 0.00569 3.13768 D22 -0.00082 0.00000 0.00000 0.00464 0.00463 0.00381 D23 -3.13529 0.00000 0.00000 -0.00367 -0.00364 -3.13893 D24 0.00405 0.00000 -0.00001 -0.00486 -0.00489 -0.00084 D25 3.13763 0.00000 0.00000 0.00108 0.00109 3.13873 D26 -0.00855 0.00000 0.00000 -0.00154 -0.00154 -0.01009 D27 -3.13580 0.00000 0.00000 0.00859 0.00868 -3.12713 D28 0.01517 0.00000 0.00000 0.00416 0.00418 0.01934 D29 -3.13626 0.00000 0.00000 0.00033 0.00033 -3.13592 D30 0.95377 0.00000 0.00001 -0.00362 -0.00353 0.95024 D31 3.07582 0.00000 0.00002 -0.00690 -0.00681 3.06901 D32 -1.09104 0.00000 0.00002 -0.00872 -0.00864 -1.09967 D33 3.07767 0.00000 0.00001 0.00161 0.00161 3.07928 D34 -1.08346 0.00000 0.00001 -0.00166 -0.00167 -1.08514 D35 1.03286 0.00000 0.00001 -0.00349 -0.00350 1.02937 D36 -1.11038 0.00000 0.00001 0.00997 0.00994 -1.10045 D37 1.01166 0.00000 0.00001 0.00670 0.00666 1.01832 D38 3.12799 0.00000 0.00001 0.00488 0.00483 3.13283 D39 -1.04274 0.00000 0.00000 -0.00153 -0.00154 -1.04429 D40 1.08906 0.00000 0.00000 0.01255 0.01258 1.10163 D41 -3.13099 0.00000 0.00000 0.00418 0.00419 -3.12680 D42 3.12802 0.00000 0.00000 -0.00037 -0.00039 3.12763 D43 -1.02336 0.00000 0.00000 0.01372 0.01373 -1.00963 D44 1.03978 0.00000 0.00000 0.00534 0.00534 1.04512 D45 1.02344 0.00000 0.00000 0.00095 0.00092 1.02436 D46 -3.12795 0.00000 0.00000 0.01503 0.01504 -3.11291 D47 -1.06481 0.00000 0.00000 0.00666 0.00665 -1.05815 D48 -0.02860 0.00000 -0.00001 -0.00432 -0.00432 -0.03293 D49 -3.13841 0.00000 0.00000 -0.00358 -0.00359 3.14119 D50 2.04360 0.00000 -0.00001 0.00250 0.00249 2.04609 D51 -1.06621 0.00000 0.00000 0.00323 0.00323 -1.06298 D52 -2.13093 0.00000 0.00000 -0.00627 -0.00628 -2.13721 D53 1.04244 0.00000 0.00000 -0.00554 -0.00554 1.03691 D54 1.00723 0.00000 0.00000 0.00483 0.00482 1.01206 D55 3.10364 0.00000 0.00000 -0.00063 -0.00065 3.10299 D56 -1.08913 0.00000 0.00000 -0.00382 -0.00388 -1.09301 D57 -1.13136 0.00000 0.00000 0.00618 0.00623 -1.12513 D58 0.96505 0.00000 0.00000 0.00072 0.00075 0.96580 D59 3.05546 0.00000 0.00000 -0.00247 -0.00248 3.05299 D60 3.08520 0.00000 0.00000 0.00590 0.00592 3.09113 D61 -1.10157 0.00000 0.00000 0.00043 0.00045 -1.10112 D62 0.98884 0.00000 0.00000 -0.00275 -0.00278 0.98606 D63 2.36967 0.00000 -0.00001 0.00008 0.00009 2.36976 D64 -0.78758 0.00000 -0.00001 -0.01084 -0.01083 -0.79841 D65 -1.76452 0.00000 -0.00001 -0.00410 -0.00410 -1.76862 D66 1.36142 0.00000 -0.00001 -0.01502 -0.01503 1.34639 D67 0.30964 0.00000 -0.00001 -0.00130 -0.00134 0.30830 D68 -2.84761 0.00000 -0.00001 -0.01222 -0.01226 -2.85986 D69 -0.01466 0.00000 0.00000 -0.00484 -0.00486 -0.01952 D70 3.13761 0.00000 0.00000 -0.00060 -0.00059 3.13702 D71 3.10451 0.00000 0.00000 -0.00470 -0.00472 3.09979 D72 -0.02641 0.00000 0.00000 -0.00045 -0.00044 -0.02685 D73 2.83191 0.00000 0.00003 -0.00434 -0.00431 2.82760 D74 -0.30743 0.00000 0.00002 -0.00116 -0.00114 -0.30857 D75 -0.32085 0.00000 0.00002 -0.00868 -0.00864 -0.32949 D76 2.82300 0.00000 0.00002 -0.00549 -0.00548 2.81752 D77 3.13268 0.00000 0.00000 0.00716 0.00717 3.13985 D78 -0.02738 0.00000 0.00000 0.00561 0.00562 -0.02177 D79 -0.01115 0.00000 0.00000 0.00396 0.00396 -0.00718 D80 3.11197 0.00000 0.00000 0.00241 0.00241 3.11438 D81 -3.13632 0.00000 0.00000 -0.00626 -0.00626 3.14060 D82 -0.00131 0.00000 0.00000 -0.00392 -0.00391 -0.00522 D83 0.00747 0.00000 0.00000 -0.00312 -0.00312 0.00436 D84 -3.14069 0.00000 0.00000 -0.00078 -0.00077 -3.14147 D85 0.00728 0.00000 0.00000 -0.00176 -0.00175 0.00553 D86 3.13923 0.00000 0.00000 -0.00375 -0.00374 3.13548 D87 -3.11609 0.00000 0.00000 -0.00033 -0.00033 -3.11642 D88 0.01586 0.00000 0.00000 -0.00232 -0.00231 0.01354 D89 3.13789 0.00000 0.00000 -0.00659 -0.00660 3.13130 D90 0.00034 0.00000 0.00000 -0.00143 -0.00143 -0.00109 D91 0.00593 0.00000 0.00000 -0.00455 -0.00454 0.00139 D92 -3.13162 0.00000 0.00000 0.00061 0.00062 -3.13100 D93 -3.14151 0.00000 0.00000 0.00743 0.00743 -3.13408 D94 0.00329 0.00000 0.00000 0.00567 0.00566 0.00896 D95 -0.00395 0.00000 0.00000 0.00227 0.00226 -0.00169 D96 3.14085 0.00000 0.00000 0.00051 0.00050 3.14135 D97 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00003 D98 -3.13501 0.00000 0.00000 -0.00235 -0.00234 -3.13735 D99 3.13837 0.00000 0.00000 0.00183 0.00182 3.14019 D100 0.00337 0.00000 0.00000 -0.00057 -0.00057 0.00281 D101 -3.10973 0.00000 0.00000 0.00317 0.00317 -3.10655 D102 0.02731 0.00000 0.00000 0.00359 0.00360 0.03091 D103 0.00179 0.00000 0.00000 0.00221 0.00221 0.00400 D104 3.13883 0.00000 0.00000 0.00264 0.00264 3.14147 D105 -0.02203 0.00000 0.00000 -0.00290 -0.00290 -0.02493 D106 3.10883 0.00000 0.00000 -0.00269 -0.00269 3.10614 D107 -3.13280 0.00000 0.00000 -0.00249 -0.00248 -3.13528 D108 -0.00194 0.00000 0.00000 -0.00228 -0.00227 -0.00421 D109 3.13911 0.00000 0.00000 -0.00027 -0.00028 3.13884 D110 -0.00047 0.00000 0.00000 -0.00167 -0.00167 -0.00215 D111 0.00211 0.00000 0.00000 -0.00074 -0.00074 0.00137 D112 -3.13748 0.00000 0.00000 -0.00214 -0.00213 -3.13961 D113 -3.14039 0.00000 0.00000 -0.00041 -0.00041 -3.14080 D114 0.00069 0.00000 0.00000 -0.00068 -0.00068 0.00002 D115 -0.00081 0.00000 0.00000 0.00099 0.00099 0.00018 D116 3.14027 0.00000 0.00000 0.00072 0.00072 3.14100 D117 0.00070 0.00000 0.00000 -0.00093 -0.00093 -0.00023 D118 3.14116 0.00000 0.00000 -0.00018 -0.00018 3.14098 D119 -3.14038 0.00000 0.00000 -0.00067 -0.00067 -3.14105 D120 0.00007 0.00000 0.00000 0.00009 0.00008 0.00016 D121 3.13174 0.00000 0.00000 0.00178 0.00178 3.13352 D122 0.00069 0.00000 0.00000 0.00166 0.00166 0.00235 D123 -0.00874 0.00000 0.00000 0.00105 0.00105 -0.00769 D124 -3.13978 0.00000 0.00000 0.00093 0.00093 -3.13886 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.148936 0.000006 NO RMS Displacement 0.036381 0.000004 NO Predicted change in Energy=-2.414755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986833 7.921230 6.655299 2 9 0 -2.005641 10.769053 2.879430 3 9 0 2.395749 9.546947 -0.032016 4 8 0 1.088281 8.390295 4.457669 5 7 0 1.133227 11.147285 5.077699 6 7 0 2.171347 10.867791 5.903251 7 7 0 2.737891 12.498233 4.450446 8 7 0 -0.499231 7.346206 6.504659 9 7 0 3.800455 4.336114 12.006546 10 6 0 3.110180 11.704190 5.493073 11 6 0 1.490127 12.114220 4.224214 12 6 0 -0.112570 10.378247 5.149237 13 6 0 -0.053895 9.160237 4.184762 14 6 0 -1.354509 8.299278 4.361928 15 6 0 -1.343944 7.097176 3.412151 16 6 0 -1.485529 7.849234 5.799365 17 6 0 -2.218613 7.231238 8.030505 18 6 0 -0.898591 7.006015 7.770841 19 6 0 3.001038 4.778260 11.294814 20 6 0 0.093662 6.432717 8.695010 21 6 0 -0.135141 6.412335 10.083131 22 6 0 0.806029 5.868081 10.940271 23 6 0 2.004573 5.338394 10.403231 24 6 0 2.246986 5.358039 9.016382 25 6 0 1.288113 5.905288 8.177916 26 6 0 0.068866 9.653817 2.749922 27 6 0 1.193723 9.354261 1.975534 28 6 0 1.297839 9.851848 0.685508 29 6 0 0.313234 10.649478 0.114382 30 6 0 -0.810402 10.950285 0.877505 31 6 0 -0.909181 10.451571 2.163003 32 1 0 4.089244 11.746695 5.952089 33 1 0 0.819574 12.499065 3.471984 34 1 0 0.907129 7.932423 5.289120 35 1 0 -2.218428 8.925445 4.127267 36 1 0 -2.782978 7.019463 8.927120 37 1 0 -1.038901 6.837077 10.501269 38 1 0 0.628531 5.859092 12.012893 39 1 0 3.167778 4.951162 8.605767 40 1 0 1.464362 5.920946 7.110480 41 1 0 1.983148 8.738790 2.382910 42 1 0 0.417625 11.027233 -0.896348 43 1 0 -1.603305 11.568175 0.475950 44 1 0 -0.955373 11.027326 4.918808 45 1 0 -0.209203 10.028566 6.173934 46 1 0 -0.460651 6.477573 3.589165 47 1 0 -2.235620 6.488865 3.576147 48 1 0 -1.339537 7.417749 2.365736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830115 0.000000 3 F 8.737009 5.416853 0.000000 4 O 4.653617 4.209713 4.817114 0.000000 5 N 5.465450 3.850706 5.501294 2.826208 0.000000 6 N 5.987872 5.157564 6.084602 3.066060 1.355487 7 N 7.653940 5.287651 5.377697 4.426784 2.189395 8 N 2.557638 5.208400 7.480127 2.792935 4.375996 9 N 9.357146 12.585614 13.192913 8.987648 10.075469 10 C 7.268777 5.820415 5.974171 4.017715 2.095476 11 C 6.598069 3.979738 5.052380 3.752812 1.338199 12 C 4.070201 2.981354 5.816194 2.423275 1.465793 13 C 4.029989 2.846311 4.891986 1.404228 2.480919 14 C 2.840238 2.953229 5.909979 2.446359 3.848676 15 C 3.727755 3.768861 5.643489 2.946352 5.031284 16 C 1.729659 4.161956 7.207743 2.952523 4.272684 17 C 1.719722 6.252605 9.573876 5.004411 5.940482 18 C 2.538268 6.269921 8.842714 4.103779 5.341481 19 C 8.201095 11.479334 12.304627 7.965676 9.094269 20 C 3.983157 7.551943 9.547723 4.772467 6.032644 21 C 4.707328 8.623982 10.887948 6.087274 7.005916 22 C 6.079655 9.843890 11.681282 6.961706 7.895999 23 C 6.755158 10.108484 11.258744 6.745620 7.928666 24 C 6.287887 9.220959 9.972091 5.596342 7.090068 25 C 4.965637 7.910687 9.049393 4.478329 6.092116 26 C 5.252725 2.358834 3.628359 2.356289 2.963420 27 C 6.436678 3.613114 2.347819 2.664835 3.583577 28 C 7.597638 4.070324 1.346556 4.050833 4.582204 29 C 7.817760 3.610674 2.360906 4.956687 5.055167 30 C 6.877131 2.338621 3.616074 4.793342 4.632293 31 C 5.558776 1.347697 4.069277 3.674807 3.626417 32 H 8.074623 6.895262 6.596692 4.743889 3.140364 33 H 6.751207 3.365398 4.845343 4.233883 2.122264 34 H 4.126682 4.726235 5.756489 0.966320 3.229730 35 H 2.826630 2.236351 6.243119 3.365988 4.132008 36 H 2.452736 7.158088 10.652395 6.069746 6.869761 37 H 4.445370 8.630611 11.405714 6.592609 7.260244 38 H 6.784326 10.698912 12.720188 7.981214 8.735939 39 H 7.106678 9.664525 9.814712 5.775696 7.414756 40 H 4.901169 7.310734 8.064156 3.643697 5.617514 41 H 6.604728 4.503214 2.579772 2.286233 3.712830 42 H 8.846748 4.493926 2.617497 6.005724 6.017951 43 H 7.307442 2.564603 4.509526 5.761740 5.370461 44 H 4.097568 2.308426 6.158912 3.367952 2.098067 45 H 3.519631 3.824822 6.747708 2.704249 2.062858 46 H 4.226928 4.616006 5.540129 2.609980 5.153872 47 H 3.478099 4.342616 6.619689 3.929484 5.941774 48 H 4.622492 3.455258 4.922912 3.349080 5.232471 6 7 8 9 10 6 N 0.000000 7 N 2.256093 0.000000 8 N 4.460408 6.422004 0.000000 9 N 9.086639 11.173355 7.603861 0.000000 10 C 1.322580 1.362414 5.748320 9.858517 0.000000 11 C 2.199276 1.324976 5.647295 11.242831 2.098261 12 C 2.454479 3.620467 3.343643 9.941922 3.501781 13 C 3.289475 4.359688 2.978415 9.965364 4.265530 14 C 4.626510 5.864026 2.496226 10.035960 5.727684 15 C 5.725416 6.849150 3.215457 10.389992 6.737510 16 C 4.742912 6.424177 1.312730 8.877653 6.006250 17 C 6.084528 8.070006 2.301674 7.773019 7.405532 18 C 5.275009 7.376550 1.370560 6.866630 6.582653 19 C 8.175557 10.320494 6.464659 1.158068 9.035520 20 C 5.637426 7.861219 2.446144 5.394657 6.865873 21 C 6.530113 8.776082 3.716199 4.847591 7.720394 22 C 7.227224 9.476752 4.854195 3.528520 8.309107 23 C 7.131049 9.340059 5.049673 2.607753 8.115133 24 C 6.328876 8.489472 4.219392 3.521175 7.309750 25 C 5.529976 7.711213 2.840886 4.840721 6.644967 26 C 3.979653 4.255136 4.443630 11.308749 4.580229 27 C 4.321283 4.288847 5.235585 11.515123 4.644142 28 C 5.387021 4.822018 6.585607 12.839482 5.461541 29 C 6.083687 5.300784 7.239291 13.908373 6.153506 30 C 5.844292 5.268058 6.689625 13.742737 6.102688 31 C 4.863368 4.766798 5.353628 12.508990 5.367838 32 H 2.110257 2.155434 6.381515 9.573743 1.082159 33 H 3.224811 2.153446 6.122770 12.180237 3.156501 34 H 3.254503 4.990159 1.949111 8.150373 4.372786 35 H 5.118295 6.118362 3.331910 10.925746 6.162866 36 H 6.964104 8.974270 3.345232 7.747568 8.274579 37 H 6.906093 9.106333 4.064892 5.651552 8.123158 38 H 8.049539 10.281936 5.815840 3.518608 9.101199 39 H 6.580499 8.626110 4.857761 3.513383 7.436100 40 H 5.140866 7.208215 2.500816 5.651591 6.226607 41 H 4.118357 4.356346 5.009023 10.737808 4.442624 42 H 7.023923 6.011296 8.316579 14.923112 6.966550 43 H 6.647867 5.958827 7.442401 14.644384 6.885271 44 H 3.281913 4.002890 4.034060 10.845564 4.161327 45 H 2.538619 4.213672 2.718189 9.082991 3.780158 46 H 5.617510 6.871741 3.042387 9.674460 6.610085 47 H 6.634136 7.849377 3.510878 10.589625 7.710500 48 H 6.061609 6.839792 4.223970 11.351706 6.924868 11 12 13 14 15 11 C 0.000000 12 C 2.537304 0.000000 13 C 3.333403 1.554735 0.000000 14 C 4.760746 2.546445 1.569788 0.000000 15 C 5.819119 3.911417 2.552915 1.532069 0.000000 16 C 5.433759 2.950185 2.524925 1.511930 2.506877 17 C 7.217072 4.758234 4.816304 3.917378 4.702363 18 C 6.661704 4.343107 4.267804 3.674381 4.382332 19 C 10.300124 8.878205 8.893098 8.912534 9.294764 20 C 7.363261 5.308695 5.272900 4.935266 5.515145 21 C 8.335461 6.330266 6.507559 6.146509 6.814117 22 C 9.197156 7.397398 7.564037 7.338477 7.925002 23 C 9.184592 7.582009 7.583741 7.519814 7.948653 24 C 8.317674 6.762012 6.564703 6.579179 6.879447 25 C 7.363655 5.580517 5.323623 5.222681 5.573225 26 C 3.201110 2.512853 1.522320 2.541522 2.995162 27 C 3.572365 3.581528 2.544580 3.647101 3.687554 28 C 4.204491 4.710757 3.814484 4.791814 4.690610 29 C 4.518989 5.060103 4.349783 5.132879 5.122535 30 C 4.224647 4.365993 3.835951 4.411927 4.642795 31 C 3.573468 3.091531 2.546874 3.109012 3.605739 32 H 3.142616 4.491376 5.194113 6.636847 7.588732 33 H 1.078701 2.860059 3.524028 4.812156 5.819347 34 H 4.354462 2.653565 1.910681 2.471694 3.047619 35 H 4.891939 2.754940 2.177988 1.092477 2.149111 36 H 8.144526 5.717071 5.875437 4.951710 5.700153 37 H 8.581704 6.483997 6.801880 6.318952 7.100444 38 H 10.026590 8.251167 8.523081 8.271894 8.910459 39 H 8.562823 7.222294 6.902230 7.047775 7.206571 40 H 6.832850 5.118663 4.621465 4.599677 4.790380 41 H 3.876467 3.838284 2.752060 3.905078 3.850166 42 H 5.343402 6.103391 5.433754 6.183175 6.091932 43 H 4.890498 5.047557 4.685522 5.084134 5.355219 44 H 2.764827 1.088448 2.199433 2.812770 4.226947 45 H 3.322512 1.087023 2.175987 2.754184 4.184272 46 H 5.998384 4.215476 2.777926 2.171348 1.093366 47 H 6.778334 4.702047 3.502366 2.161343 1.091798 48 H 5.789454 4.244747 2.828073 2.182223 1.094427 16 17 18 19 20 16 C 0.000000 17 C 2.428439 0.000000 18 C 2.223113 1.364041 0.000000 19 C 7.730467 6.627034 5.708624 0.000000 20 C 3.589585 2.534920 1.472184 4.236631 0.000000 21 C 4.715811 3.037224 2.506391 3.738181 1.406999 22 C 5.967002 4.412867 3.774375 2.476181 2.422288 23 C 6.299262 5.200768 4.258967 1.449695 2.786959 24 C 5.521496 4.941903 3.763224 2.469006 2.427966 25 C 4.138782 3.751933 2.481731 3.730866 1.404379 26 C 3.869337 6.243878 5.758164 10.265665 6.761669 27 C 4.905628 7.267320 6.593756 10.538271 7.409245 28 C 6.157040 8.554649 7.945125 11.882742 8.791622 29 C 6.587560 8.986635 8.565320 12.911141 9.563287 30 C 5.856366 8.184118 7.942489 12.694145 9.074092 31 C 4.508599 6.820025 6.581779 11.439679 7.734597 32 H 6.803794 8.031079 7.117612 8.848050 7.192124 33 H 5.687806 7.600046 7.183722 11.205636 8.037881 34 H 2.447873 4.216292 3.205900 7.099406 3.809322 35 H 2.119265 4.255068 4.324558 9.788549 5.694183 36 H 3.486365 1.080404 2.210899 6.639564 2.945030 37 H 4.830304 2.766181 2.739245 4.603211 2.169972 38 H 6.858414 5.084135 4.652154 2.704187 3.409323 39 H 6.158569 5.877320 4.631942 2.699754 3.413672 40 H 3.760209 4.015921 2.682723 4.601713 2.156725 41 H 4.949262 7.198809 6.351121 9.805302 6.980741 42 H 7.652075 10.052265 9.644832 13.940879 10.639956 43 H 6.494856 8.732636 8.632807 13.577582 9.838982 44 H 3.340168 5.068405 4.930341 9.765115 6.039091 45 H 2.553194 3.912752 3.487288 8.005921 4.402009 46 H 2.795856 4.835695 4.237624 8.616727 5.136042 47 H 2.712184 4.515830 4.432894 9.482963 5.624186 48 H 3.463712 5.735606 5.438669 10.273069 6.563845 21 22 23 24 25 21 C 0.000000 22 C 1.384451 0.000000 23 C 2.415407 1.416152 0.000000 24 C 2.814965 2.457203 1.408013 0.000000 25 C 2.431583 2.804353 2.405558 1.386342 0.000000 26 C 8.020273 9.053012 8.996831 7.903571 6.708290 27 C 8.726622 9.626540 9.370738 8.164110 7.097455 28 C 10.109352 11.012377 10.738011 9.513079 8.468271 29 C 10.841142 11.845019 11.701651 10.534910 9.406290 30 C 10.285549 11.388631 11.408631 10.337416 9.118759 31 C 8.924292 10.049416 10.126001 9.103530 7.853405 32 H 7.960297 8.379711 8.076189 7.321115 6.850012 33 H 9.036981 9.987264 10.036016 9.152710 8.114383 34 H 5.136101 6.017245 5.838450 4.723892 3.549587 35 H 6.791768 8.056788 8.371880 7.521286 6.150197 36 H 2.952287 4.273105 5.284462 5.298003 4.286779 37 H 1.082602 2.129658 3.393876 3.897371 3.417777 38 H 2.147849 1.087247 2.180741 3.442315 3.891560 39 H 3.902167 3.445070 2.175746 1.087204 2.150943 40 H 3.411235 3.886321 3.387241 2.135843 1.082002 41 H 8.318230 9.102473 8.711412 7.449969 6.487981 42 H 11.922742 12.917943 12.749971 11.564970 10.456306 43 H 11.001642 12.157219 12.262865 11.239640 9.987435 44 H 6.974321 8.122707 8.438254 7.693246 6.472271 45 H 5.325827 6.407675 6.692194 5.993847 4.822792 46 H 6.502446 7.484298 7.335295 6.167604 4.943917 47 H 6.838034 7.991703 8.118614 7.139235 5.825250 48 H 7.875253 8.973716 8.950314 7.831772 6.555419 26 27 28 29 30 26 C 0.000000 27 C 1.398111 0.000000 28 C 2.410684 1.386579 0.000000 29 C 2.827919 2.432434 1.389908 0.000000 30 C 2.441288 2.787378 2.384975 1.391186 0.000000 31 C 1.391927 2.379377 2.722791 2.393807 1.382381 32 H 5.549545 5.469989 6.254539 7.038534 7.098747 33 H 3.029913 3.502734 3.873105 3.866632 3.433200 34 H 3.180159 3.617128 5.003008 5.874777 5.614245 35 H 2.767547 4.056675 5.006802 5.048252 4.079641 36 H 7.295931 8.342061 9.622871 10.021371 9.172716 37 H 8.321331 9.165642 10.530829 11.146752 10.468407 38 H 10.025757 10.643507 12.029120 12.830502 12.328327 39 H 8.124601 8.200254 9.499679 10.617101 10.561318 40 H 5.907301 6.182925 7.533922 8.522294 8.325790 41 H 2.153242 1.080718 2.142363 3.403757 3.867929 42 H 3.911929 3.413044 2.158373 1.084053 2.158824 43 H 3.410553 3.869565 3.377325 2.155888 1.082464 44 H 2.763993 4.010065 4.937564 4.983436 4.044636 45 H 3.455665 4.477662 5.694315 6.113644 5.409544 46 H 3.327648 3.689998 4.786360 5.484323 5.242192 47 H 4.001278 4.746878 5.670166 5.982572 5.405385 48 H 2.670430 3.212435 3.962797 4.271336 3.869577 31 32 33 34 35 31 C 0.000000 32 H 6.404590 0.000000 33 H 2.982324 4.172256 0.000000 34 H 4.406551 5.011392 4.915675 0.000000 35 H 2.810965 7.146758 4.735991 3.479238 0.000000 36 H 7.813051 8.855786 8.530118 5.261694 5.195197 37 H 9.088899 8.431918 9.215361 5.670389 6.810320 38 H 10.976145 9.130922 10.820021 7.041693 8.926969 39 H 9.401346 7.353256 9.425531 4.999860 8.053763 40 H 7.116024 6.493937 7.544935 2.770181 5.611551 41 H 3.368611 5.120759 4.084073 3.202203 4.553116 42 H 3.383995 7.803813 4.627113 6.933792 6.050041 43 H 2.138869 7.900955 3.963978 6.533573 4.549123 44 H 2.815686 5.199357 2.722085 3.631042 2.576771 45 H 4.093467 4.634418 3.802931 2.534345 3.072898 46 H 4.245913 7.351775 6.157196 2.622453 3.061276 47 H 4.411288 8.561179 6.742964 3.859405 2.498190 48 H 3.070892 7.814945 5.630747 3.722711 2.479634 36 37 38 39 40 36 H 0.000000 37 H 2.356483 0.000000 38 H 4.744138 2.453934 0.000000 39 H 6.308140 4.984552 4.345184 0.000000 40 H 4.748349 4.313128 4.973539 2.465358 0.000000 41 H 8.276396 8.868881 10.142200 7.380611 5.528047 42 H 11.081814 12.230476 13.906928 11.609141 9.554010 43 H 9.669782 11.099949 13.064294 11.517032 9.236816 44 H 5.955642 6.980619 8.918825 8.216679 6.060830 45 H 4.822763 5.440572 7.223555 6.564895 4.533263 46 H 5.846419 6.945560 8.516339 6.376655 4.051564 47 H 5.405002 7.036385 8.931890 7.540446 5.148195 48 H 6.730076 8.161769 9.968468 8.083189 5.710943 41 42 43 44 45 41 H 0.000000 42 H 4.294341 0.000000 43 H 4.950208 2.501994 0.000000 44 H 4.505894 5.975044 4.522314 0.000000 45 H 4.565281 7.167924 6.064730 1.769077 0.000000 46 H 3.541230 6.449077 6.075524 4.765811 4.399296 47 H 4.927879 6.902152 5.984182 4.903000 4.835737 48 H 3.575708 5.172734 4.568029 4.437883 4.753567 46 47 48 46 H 0.000000 47 H 1.775053 0.000000 48 H 1.775712 1.769431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2334429 0.0730967 0.0653845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0342307621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9917255080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.011890 -0.001844 0.006381 Rot= 1.000000 0.000157 0.000067 -0.000261 Ang= 0.04 deg. B after Tr= 0.011878 -0.001841 0.006378 Rot= 1.000000 0.000157 0.000067 -0.000260 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3286 3020. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2789 374. Error on total polarization charges = 0.01052 SCF Done: E(RwB97XD) = -1794.99580456 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.001103798 -0.001023188 0.001576343 2 9 -0.005280586 0.002678436 0.001319869 3 9 -0.001655356 0.000739202 0.000463083 4 8 -0.001134803 0.002953942 -0.004945013 5 7 -0.004868866 -0.005814630 0.008034942 6 7 0.000245324 -0.000933563 0.001999210 7 7 -0.000522179 0.000661595 0.000094940 8 7 -0.006670015 0.006740426 -0.013642923 9 7 0.002929498 -0.001874020 0.002677708 10 6 -0.008082674 -0.000270603 -0.005136101 11 6 0.004408919 0.002476430 -0.001114449 12 6 0.012950878 0.002335694 -0.003719602 13 6 -0.003982775 -0.000001265 0.000683568 14 6 0.004328992 0.001805329 0.001388883 15 6 -0.000825368 -0.003595129 0.000352644 16 6 0.005088367 -0.004545214 0.000110230 17 6 -0.004323068 0.001290295 0.000398912 18 6 0.000939467 -0.002155977 0.004190587 19 6 -0.009914710 0.005756815 -0.008492009 20 6 0.002237724 -0.001611094 0.003572005 21 6 0.003872408 -0.001413025 -0.005601171 22 6 0.010772418 -0.004724569 -0.005075028 23 6 -0.000010883 -0.000345115 0.004971950 24 6 -0.003607635 0.000834504 0.009077156 25 6 -0.002377266 0.000871711 0.003041357 26 6 0.003168980 -0.000584951 -0.002974466 27 6 -0.002521412 0.001007427 0.000889421 28 6 -0.002298153 0.001296270 -0.000507491 29 6 0.002123587 -0.001731104 0.001610573 30 6 0.001896138 0.000137536 -0.003039753 31 6 0.002198564 -0.000658399 -0.001262492 32 1 -0.001418582 -0.000508999 0.000073579 33 1 0.000021818 0.001244434 -0.001247434 34 1 0.000869776 -0.003860527 0.006986434 35 1 0.001145883 0.000240729 0.000199946 36 1 0.000782270 0.000065356 -0.000047186 37 1 -0.001264101 0.000737528 -0.000435487 38 1 0.001614360 -0.000630145 -0.002368189 39 1 -0.001808814 0.000666974 0.002047728 40 1 -0.000930296 0.000550007 -0.001120000 41 1 0.000282364 -0.000426055 0.000931345 42 1 0.000793292 -0.000671068 0.000572384 43 1 -0.000964990 0.000254205 0.000603321 44 1 0.000459734 0.001125363 -0.000927739 45 1 0.000954723 0.000354801 0.002154644 46 1 -0.000597357 0.000620021 0.000035293 47 1 -0.000248188 -0.000956028 -0.000350117 48 1 0.000118794 0.000889637 0.001948593 ------------------------------------------------------------------- Cartesian Forces: Max 0.013642923 RMS 0.003437220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014685352 RMS 0.002386718 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 -- 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 38 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 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)= 0.03375793 RMS(Int)= 0.00022035 Iteration 2 RMS(Cart)= 0.00040214 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26858 0.00091 0.00000 0.00308 0.00308 3.27166 R2 3.24980 -0.00116 0.00000 -0.00396 -0.00395 3.24585 R3 2.54678 0.00563 0.00000 0.01916 0.01916 2.56594 R4 2.54462 -0.00176 0.00000 -0.00600 -0.00600 2.53862 R5 2.65361 0.00068 0.00000 0.00231 0.00231 2.65592 R6 1.82608 0.00768 0.00000 0.02614 0.02614 1.85222 R7 2.56150 -0.00448 0.00000 -0.01525 -0.01526 2.54623 R8 2.52883 0.00489 0.00000 0.01664 0.01661 2.54544 R9 2.76995 -0.01046 0.00000 -0.03563 -0.03563 2.73432 R10 2.49931 -0.00253 0.00000 -0.00860 -0.00859 2.49073 R11 2.57459 -0.00190 0.00000 -0.00648 -0.00646 2.56813 R12 2.50384 -0.00490 0.00000 -0.01669 -0.01669 2.48715 R13 2.48070 -0.00980 0.00000 -0.03338 -0.03339 2.44731 R14 2.58998 0.00717 0.00000 0.02440 0.02439 2.61438 R15 2.18843 0.00438 0.00000 0.01492 0.01492 2.20336 R16 2.04498 -0.00127 0.00000 -0.00433 -0.00433 2.04065 R17 2.03845 0.00130 0.00000 0.00443 0.00443 2.04288 R18 2.93802 0.00050 0.00000 0.00169 0.00169 2.93972 R19 2.05687 0.00051 0.00000 0.00174 0.00174 2.05861 R20 2.05418 0.00183 0.00000 0.00624 0.00624 2.06041 R21 2.96647 -0.00114 0.00000 -0.00387 -0.00387 2.96260 R22 2.87677 0.00179 0.00000 0.00611 0.00611 2.88288 R23 2.89519 0.00115 0.00000 0.00390 0.00390 2.89909 R24 2.85713 -0.00449 0.00000 -0.01527 -0.01527 2.84186 R25 2.06448 -0.00081 0.00000 -0.00276 -0.00276 2.06172 R26 2.06616 -0.00083 0.00000 -0.00282 -0.00282 2.06334 R27 2.06320 0.00068 0.00000 0.00233 0.00233 2.06552 R28 2.06817 -0.00160 0.00000 -0.00546 -0.00546 2.06271 R29 2.57766 0.00227 0.00000 0.00773 0.00774 2.58541 R30 2.04167 -0.00046 0.00000 -0.00157 -0.00157 2.04010 R31 2.78202 0.00292 0.00000 0.00994 0.00994 2.79196 R32 2.73953 -0.00988 0.00000 -0.03363 -0.03363 2.70590 R33 2.65884 -0.00606 0.00000 -0.02063 -0.02062 2.63822 R34 2.65389 -0.00564 0.00000 -0.01921 -0.01920 2.63469 R35 2.61623 0.00094 0.00000 0.00319 0.00319 2.61943 R36 2.04582 0.00118 0.00000 0.00401 0.00401 2.04983 R37 2.67614 -0.01469 0.00000 -0.05000 -0.05000 2.62614 R38 2.05460 -0.00259 0.00000 -0.00883 -0.00883 2.04577 R39 2.66076 -0.00936 0.00000 -0.03188 -0.03188 2.62887 R40 2.61981 0.00088 0.00000 0.00301 0.00300 2.62281 R41 2.05452 -0.00256 0.00000 -0.00870 -0.00870 2.04582 R42 2.04469 0.00096 0.00000 0.00327 0.00327 2.04796 R43 2.64205 -0.00399 0.00000 -0.01360 -0.01359 2.62845 R44 2.63036 0.00402 0.00000 0.01369 0.01369 2.64405 R45 2.62025 -0.00150 0.00000 -0.00509 -0.00509 2.61517 R46 2.04226 0.00080 0.00000 0.00273 0.00273 2.04499 R47 2.62655 -0.00448 0.00000 -0.01525 -0.01525 2.61129 R48 2.62896 -0.00088 0.00000 -0.00298 -0.00298 2.62598 R49 2.04856 -0.00069 0.00000 -0.00235 -0.00235 2.04621 R50 2.61232 0.00177 0.00000 0.00604 0.00603 2.61835 R51 2.04556 0.00063 0.00000 0.00214 0.00214 2.04770 A1 1.56208 0.00112 0.00000 0.00382 0.00383 1.56591 A2 1.84891 0.00394 0.00000 0.01341 0.01341 1.86232 A3 1.91046 0.00172 0.00000 0.00585 0.00581 1.91628 A4 2.10949 -0.00066 0.00000 -0.00226 -0.00224 2.10724 A5 2.26127 -0.00105 0.00000 -0.00356 -0.00355 2.25772 A6 1.79709 -0.00431 0.00000 -0.01468 -0.01467 1.78242 A7 1.79167 -0.00288 0.00000 -0.00982 -0.00980 1.78187 A8 1.95254 0.00127 0.00000 0.00434 0.00432 1.95686 A9 1.99538 0.00601 0.00000 0.02046 0.02049 2.01587 A10 2.13591 -0.00382 0.00000 -0.01299 -0.01301 2.12290 A11 2.15189 -0.00219 0.00000 -0.00747 -0.00748 2.14441 A12 1.93016 -0.00053 0.00000 -0.00181 -0.00183 1.92833 A13 2.13738 0.00148 0.00000 0.00503 0.00504 2.14242 A14 2.21564 -0.00095 0.00000 -0.00322 -0.00321 2.21243 A15 1.92695 0.00641 0.00000 0.02182 0.02185 1.94880 A16 1.91229 -0.00277 0.00000 -0.00945 -0.00945 1.90285 A17 1.86538 -0.00275 0.00000 -0.00936 -0.00940 1.85597 A18 1.94451 -0.00181 0.00000 -0.00617 -0.00613 1.93838 A19 1.91359 -0.00037 0.00000 -0.00124 -0.00122 1.91237 A20 1.89923 0.00119 0.00000 0.00405 0.00399 1.90323 A21 1.91738 -0.00077 0.00000 -0.00261 -0.00261 1.91477 A22 1.92971 -0.00084 0.00000 -0.00286 -0.00286 1.92685 A23 1.87063 0.00034 0.00000 0.00117 0.00117 1.87180 A24 1.90540 0.00177 0.00000 0.00601 0.00601 1.91141 A25 1.91106 -0.00037 0.00000 -0.00126 -0.00126 1.90980 A26 1.92945 -0.00018 0.00000 -0.00061 -0.00061 1.92883 A27 1.93334 0.00253 0.00000 0.00862 0.00862 1.94196 A28 1.92021 0.00030 0.00000 0.00102 0.00104 1.92125 A29 1.89293 -0.00128 0.00000 -0.00436 -0.00437 1.88856 A30 1.93524 -0.00312 0.00000 -0.01061 -0.01061 1.92463 A31 1.89865 0.00032 0.00000 0.00109 0.00109 1.89974 A32 1.88209 0.00125 0.00000 0.00425 0.00424 1.88634 A33 1.92820 -0.00021 0.00000 -0.00072 -0.00073 1.92748 A34 1.91603 0.00163 0.00000 0.00553 0.00554 1.92157 A35 1.94221 -0.00228 0.00000 -0.00775 -0.00775 1.93447 A36 1.89624 -0.00037 0.00000 -0.00127 -0.00127 1.89497 A37 1.89393 0.00088 0.00000 0.00299 0.00298 1.89690 A38 1.88610 0.00039 0.00000 0.00134 0.00135 1.88745 A39 1.98473 0.00104 0.00000 0.00355 0.00353 1.98827 A40 2.13330 0.00324 0.00000 0.01102 0.01102 2.14432 A41 2.16489 -0.00427 0.00000 -0.01455 -0.01454 2.15035 A42 1.92444 -0.00126 0.00000 -0.00429 -0.00427 1.92017 A43 2.10474 0.00124 0.00000 0.00423 0.00422 2.10896 A44 2.25380 0.00002 0.00000 0.00005 0.00004 2.25384 A45 2.00079 -0.00218 0.00000 -0.00741 -0.00740 1.99339 A46 2.07169 0.00338 0.00000 0.01150 0.01150 2.08319 A47 2.21061 -0.00120 0.00000 -0.00409 -0.00409 2.20652 A48 2.11223 0.00046 0.00000 0.00156 0.00156 2.11379 A49 2.08101 0.00314 0.00000 0.01068 0.01068 2.09168 A50 2.08993 -0.00360 0.00000 -0.01225 -0.01223 2.07770 A51 2.10129 0.00136 0.00000 0.00465 0.00466 2.10595 A52 2.10729 -0.00168 0.00000 -0.00571 -0.00572 2.10157 A53 2.07444 0.00031 0.00000 0.00107 0.00106 2.07550 A54 2.08014 0.00197 0.00000 0.00671 0.00671 2.08685 A55 2.09793 0.00042 0.00000 0.00144 0.00144 2.09937 A56 2.10505 -0.00239 0.00000 -0.00814 -0.00814 2.09691 A57 2.08637 0.00047 0.00000 0.00159 0.00159 2.08796 A58 2.08612 0.00139 0.00000 0.00473 0.00474 2.09086 A59 2.11066 -0.00186 0.00000 -0.00632 -0.00633 2.10433 A60 2.07389 0.00312 0.00000 0.01063 0.01061 2.08450 A61 2.10900 -0.00277 0.00000 -0.00943 -0.00942 2.09958 A62 2.10029 -0.00035 0.00000 -0.00120 -0.00119 2.09910 A63 2.11044 -0.00100 0.00000 -0.00341 -0.00342 2.10702 A64 2.09019 -0.00075 0.00000 -0.00255 -0.00255 2.08764 A65 2.08255 0.00175 0.00000 0.00597 0.00597 2.08852 A66 2.11468 -0.00543 0.00000 -0.01849 -0.01849 2.09619 A67 2.12538 0.00564 0.00000 0.01922 0.01922 2.14460 A68 2.04269 -0.00021 0.00000 -0.00073 -0.00073 2.04196 A69 2.09305 0.00067 0.00000 0.00227 0.00228 2.09533 A70 2.09547 -0.00104 0.00000 -0.00354 -0.00354 2.09193 A71 2.09465 0.00037 0.00000 0.00127 0.00126 2.09592 A72 2.06658 0.00011 0.00000 0.00039 0.00039 2.06697 A73 2.08125 -0.00147 0.00000 -0.00501 -0.00502 2.07623 A74 2.13536 0.00136 0.00000 0.00462 0.00463 2.13998 A75 2.06104 0.00034 0.00000 0.00117 0.00117 2.06221 A76 2.11166 -0.00116 0.00000 -0.00395 -0.00395 2.10771 A77 2.11049 0.00082 0.00000 0.00278 0.00278 2.11327 A78 2.08266 -0.00019 0.00000 -0.00066 -0.00067 2.08200 A79 2.10780 0.00110 0.00000 0.00375 0.00375 2.11155 A80 2.09273 -0.00091 0.00000 -0.00309 -0.00309 2.08964 A81 2.07434 0.00385 0.00000 0.01311 0.01311 2.08745 A82 2.05724 -0.00189 0.00000 -0.00644 -0.00643 2.05081 A83 2.15156 -0.00196 0.00000 -0.00667 -0.00668 2.14488 A84 3.14266 0.00000 0.00000 -0.00001 -0.00001 3.14265 A85 3.13493 0.00039 0.00000 0.00133 0.00133 3.13626 D1 -0.00068 0.00019 0.00000 0.00065 0.00065 -0.00003 D2 3.11686 0.00035 0.00000 0.00120 0.00122 3.11807 D3 0.01119 -0.00023 0.00000 -0.00079 -0.00079 0.01040 D4 -3.11033 -0.00014 0.00000 -0.00049 -0.00049 -3.11082 D5 1.27586 0.00006 0.00000 0.00021 0.00022 1.27607 D6 -0.82827 -0.00110 0.00000 -0.00374 -0.00374 -0.83202 D7 -2.93239 -0.00060 0.00000 -0.00206 -0.00206 -2.93444 D8 0.00425 -0.00009 0.00000 -0.00030 -0.00030 0.00396 D9 3.08459 -0.00002 0.00000 -0.00008 -0.00008 3.08451 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-0.00012 0.00000 -0.00041 -0.00041 0.01894 D29 -3.13592 0.00005 0.00000 0.00018 0.00018 -3.13574 D30 0.95024 0.00026 0.00000 0.00090 0.00091 0.95115 D31 3.06901 -0.00014 0.00000 -0.00046 -0.00045 3.06856 D32 -1.09967 0.00051 0.00000 0.00175 0.00177 -1.09791 D33 3.07928 -0.00005 0.00000 -0.00019 -0.00018 3.07910 D34 -1.08514 -0.00045 0.00000 -0.00154 -0.00155 -1.08668 D35 1.02937 0.00020 0.00000 0.00067 0.00067 1.03004 D36 -1.10045 0.00002 0.00000 0.00008 0.00007 -1.10038 D37 1.01832 -0.00038 0.00000 -0.00128 -0.00129 1.01703 D38 3.13283 0.00027 0.00000 0.00094 0.00092 3.13375 D39 -1.04429 0.00071 0.00000 0.00240 0.00240 -1.04189 D40 1.10163 -0.00132 0.00000 -0.00449 -0.00448 1.09715 D41 -3.12680 -0.00039 0.00000 -0.00134 -0.00134 -3.12814 D42 3.12763 0.00105 0.00000 0.00357 0.00357 3.13120 D43 -1.00963 -0.00097 0.00000 -0.00332 -0.00331 -1.01295 D44 1.04512 -0.00005 0.00000 -0.00018 -0.00017 1.04495 D45 1.02436 0.00049 0.00000 0.00166 0.00166 1.02602 D46 -3.11291 -0.00154 0.00000 -0.00523 -0.00522 -3.11813 D47 -1.05815 -0.00061 0.00000 -0.00209 -0.00208 -1.06024 D48 -0.03293 0.00015 0.00000 0.00052 0.00052 -0.03241 D49 3.14119 0.00019 0.00000 0.00063 0.00063 -3.14137 D50 2.04609 -0.00077 0.00000 -0.00262 -0.00262 2.04347 D51 -1.06298 -0.00074 0.00000 -0.00251 -0.00251 -1.06549 D52 -2.13721 0.00107 0.00000 0.00364 0.00363 -2.13357 D53 1.03691 0.00110 0.00000 0.00374 0.00375 1.04065 D54 1.01206 -0.00039 0.00000 -0.00133 -0.00134 1.01072 D55 3.10299 0.00005 0.00000 0.00017 0.00016 3.10315 D56 -1.09301 0.00016 0.00000 0.00053 0.00051 -1.09250 D57 -1.12513 -0.00037 0.00000 -0.00125 -0.00124 -1.12638 D58 0.96580 0.00007 0.00000 0.00025 0.00026 0.96606 D59 3.05299 0.00018 0.00000 0.00061 0.00061 3.05360 D60 3.09113 -0.00024 0.00000 -0.00083 -0.00082 3.09030 D61 -1.10112 0.00020 0.00000 0.00067 0.00068 -1.10044 D62 0.98606 0.00030 0.00000 0.00103 0.00103 0.98709 D63 2.36976 -0.00082 0.00000 -0.00278 -0.00278 2.36698 D64 -0.79841 -0.00055 0.00000 -0.00187 -0.00187 -0.80028 D65 -1.76862 0.00048 0.00000 0.00163 0.00164 -1.76699 D66 1.34639 0.00075 0.00000 0.00254 0.00255 1.34894 D67 0.30830 -0.00017 0.00000 -0.00059 -0.00059 0.30772 D68 -2.85986 0.00010 0.00000 0.00033 0.00032 -2.85954 D69 -0.01952 0.00030 0.00000 0.00101 0.00100 -0.01852 D70 3.13702 0.00007 0.00000 0.00022 0.00022 3.13725 D71 3.09979 0.00021 0.00000 0.00072 0.00072 3.10051 D72 -0.02685 -0.00002 0.00000 -0.00006 -0.00006 -0.02691 D73 2.82760 -0.00006 0.00000 -0.00019 -0.00019 2.82742 D74 -0.30857 -0.00014 0.00000 -0.00049 -0.00049 -0.30907 D75 -0.32949 0.00014 0.00000 0.00047 0.00048 -0.32901 D76 2.81752 0.00005 0.00000 0.00017 0.00017 2.81769 D77 3.13985 -0.00016 0.00000 -0.00055 -0.00054 3.13931 D78 -0.02177 -0.00008 0.00000 -0.00029 -0.00029 -0.02205 D79 -0.00718 -0.00005 0.00000 -0.00017 -0.00017 -0.00736 D80 3.11438 0.00003 0.00000 0.00009 0.00009 3.11447 D81 3.14060 0.00014 0.00000 0.00049 0.00049 3.14109 D82 -0.00522 0.00008 0.00000 0.00027 0.00027 -0.00495 D83 0.00436 0.00004 0.00000 0.00015 0.00015 0.00451 D84 -3.14147 -0.00002 0.00000 -0.00007 -0.00007 -3.14154 D85 0.00553 0.00003 0.00000 0.00011 0.00011 0.00564 D86 3.13548 0.00008 0.00000 0.00028 0.00028 3.13577 D87 -3.11642 -0.00002 0.00000 -0.00006 -0.00006 -3.11648 D88 0.01354 0.00003 0.00000 0.00011 0.00011 0.01365 D89 3.13130 0.00014 0.00000 0.00046 0.00046 3.13176 D90 -0.00109 0.00002 0.00000 0.00008 0.00008 -0.00101 D91 0.00139 0.00007 0.00000 0.00023 0.00023 0.00161 D92 -3.13100 -0.00005 0.00000 -0.00015 -0.00015 -3.13115 D93 -3.13408 -0.00014 0.00000 -0.00047 -0.00047 -3.13455 D94 0.00896 -0.00008 0.00000 -0.00027 -0.00027 0.00869 D95 -0.00169 -0.00003 0.00000 -0.00011 -0.00011 -0.00180 D96 3.14135 0.00003 0.00000 0.00010 0.00010 3.14145 D97 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 D98 -3.13735 0.00007 0.00000 0.00022 0.00022 -3.13713 D99 3.14019 -0.00007 0.00000 -0.00023 -0.00023 3.13996 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D101 -3.10655 -0.00014 0.00000 -0.00047 -0.00047 -3.10703 D102 0.03091 -0.00013 0.00000 -0.00043 -0.00043 0.03048 D103 0.00400 -0.00006 0.00000 -0.00019 -0.00019 0.00381 D104 3.14147 -0.00004 0.00000 -0.00015 -0.00015 3.14132 D105 -0.02493 0.00005 0.00000 0.00018 0.00018 -0.02475 D106 3.10614 -0.00006 0.00000 -0.00020 -0.00021 3.10594 D107 -3.13528 0.00018 0.00000 0.00062 0.00062 -3.13466 D108 -0.00421 0.00007 0.00000 0.00024 0.00023 -0.00398 D109 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D110 -0.00215 0.00003 0.00000 0.00012 0.00012 -0.00203 D111 0.00137 -0.00001 0.00000 -0.00002 -0.00002 0.00135 D112 -3.13961 0.00002 0.00000 0.00008 0.00008 -3.13953 D113 -3.14080 0.00001 0.00000 0.00004 0.00004 -3.14077 D114 0.00002 0.00001 0.00000 0.00002 0.00002 0.00004 D115 0.00018 -0.00002 0.00000 -0.00007 -0.00007 0.00011 D116 3.14100 -0.00003 0.00000 -0.00009 -0.00008 3.14091 D117 -0.00023 0.00002 0.00000 0.00008 0.00008 -0.00015 D118 3.14098 -0.00003 0.00000 -0.00009 -0.00009 3.14089 D119 -3.14105 0.00003 0.00000 0.00010 0.00010 -3.14095 D120 0.00016 -0.00002 0.00000 -0.00007 -0.00007 0.00009 D121 3.13352 -0.00013 0.00000 -0.00045 -0.00045 3.13307 D122 0.00235 -0.00005 0.00000 -0.00018 -0.00018 0.00217 D123 -0.00769 -0.00008 0.00000 -0.00028 -0.00028 -0.00797 D124 -3.13886 0.00000 0.00000 -0.00001 -0.00001 -3.13887 Item Value Threshold Converged? Maximum Force 0.014685 0.000002 NO RMS Force 0.002387 0.000001 NO Maximum Displacement 0.141093 0.000006 NO RMS Displacement 0.033729 0.000004 NO Predicted change in Energy=-7.100319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988090 7.937113 6.676754 2 9 0 -2.021484 10.815210 2.825353 3 9 0 2.416617 9.483674 0.012747 4 8 0 1.072740 8.389377 4.466791 5 7 0 1.114424 11.158941 5.093118 6 7 0 2.139049 10.885149 5.924197 7 7 0 2.703699 12.529245 4.473494 8 7 0 -0.513816 7.361649 6.478061 9 7 0 3.803039 4.318756 11.976148 10 6 0 3.061860 11.732334 5.514418 11 6 0 1.469797 12.136750 4.237558 12 6 0 -0.110065 10.390203 5.150571 13 6 0 -0.065325 9.166584 4.191018 14 6 0 -1.367347 8.312079 4.370913 15 6 0 -1.371769 7.099968 3.430524 16 6 0 -1.496871 7.863094 5.800317 17 6 0 -2.210773 7.241744 8.041486 18 6 0 -0.891292 7.011940 7.762274 19 6 0 2.999813 4.769307 11.261090 20 6 0 0.110837 6.429838 8.678643 21 6 0 -0.100914 6.406434 10.058379 22 6 0 0.844423 5.855518 10.909386 23 6 0 2.016962 5.327799 10.382215 24 6 0 2.247544 5.347338 9.010457 25 6 0 1.293449 5.898124 8.166247 26 6 0 0.058742 9.655257 2.751185 27 6 0 1.184302 9.333780 1.999908 28 6 0 1.314772 9.811695 0.707734 29 6 0 0.359166 10.610351 0.109036 30 6 0 -0.773458 10.940214 0.843448 31 6 0 -0.905345 10.462320 2.137294 32 1 0 4.033795 11.781181 5.982467 33 1 0 0.802942 12.520157 3.477979 34 1 0 0.898866 7.925427 5.312496 35 1 0 -2.225022 8.943959 4.135463 36 1 0 -2.763191 7.029451 8.944397 37 1 0 -1.001619 6.836573 10.483038 38 1 0 0.676369 5.845445 11.978787 39 1 0 3.162597 4.935126 8.604525 40 1 0 1.467378 5.911537 7.096647 41 1 0 1.959263 8.712424 2.429355 42 1 0 0.492288 10.968357 -0.904169 43 1 0 -1.551222 11.564127 0.419190 44 1 0 -0.950161 11.042305 4.914506 45 1 0 -0.206770 10.043819 6.179877 46 1 0 -0.493959 6.475675 3.609121 47 1 0 -2.267833 6.497147 3.599013 48 1 0 -1.367768 7.418513 2.386506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.718470 5.420377 0.000000 4 O 4.645301 4.260658 4.779330 0.000000 5 N 5.451486 3.885206 5.505670 2.839807 0.000000 6 N 5.961947 5.188233 6.081646 3.080572 1.347409 7 N 7.637965 5.289767 5.408899 4.449559 2.188028 8 N 2.548072 5.248088 7.408827 2.760180 4.357597 9 N 9.343207 12.643814 13.104255 8.967437 10.069403 10 C 7.235788 5.823450 5.978394 4.028583 2.073351 11 C 6.592374 3.991219 5.077826 3.775315 1.346991 12 C 4.077980 3.039867 5.796823 2.422784 1.446938 13 C 4.029025 2.899925 4.870168 1.405451 2.484970 14 C 2.843293 3.013688 5.889366 2.443193 3.845178 15 C 3.721735 3.819867 5.631619 2.951618 5.041888 16 C 1.731287 4.223816 7.172004 2.942476 4.263988 17 C 1.717630 6.325626 9.534131 4.987681 5.924039 18 C 2.535914 6.333671 8.781053 4.076145 5.323992 19 C 8.179616 11.529442 12.210266 7.936059 9.078876 20 C 3.985321 7.618352 9.473135 4.743917 6.018935 21 C 4.702568 8.685767 10.803800 6.047758 6.979769 22 C 6.077530 9.907753 11.591896 6.926731 7.875796 23 C 6.752000 10.174816 11.178411 6.727336 7.924098 24 C 6.290069 9.293962 9.904375 5.592769 7.099593 25 C 4.970679 7.980706 8.977597 4.465539 6.095274 26 C 5.257879 2.382925 3.617743 2.360921 2.976605 27 C 6.421248 3.626714 2.343050 2.643833 3.592220 28 C 7.593279 4.077004 1.343379 4.026422 4.592037 29 C 7.841253 3.617712 2.347718 4.942868 5.070744 30 C 6.924643 2.345451 3.603908 4.800399 4.655281 31 C 5.596535 1.357838 4.062866 3.692758 3.647142 32 H 8.035283 6.896874 6.597830 4.750732 3.114619 33 H 6.753399 3.363056 4.881804 4.256041 2.135090 34 H 4.119438 4.802621 5.728791 0.980153 3.248108 35 H 2.837988 2.293337 6.231604 3.360442 4.120090 36 H 2.452883 7.233588 10.612634 6.050845 6.849885 37 H 4.432274 8.689638 11.327774 6.550526 7.225768 38 H 6.776053 10.759291 12.627403 7.940957 8.708476 39 H 7.110498 9.739041 9.750099 5.781021 7.433765 40 H 4.912277 7.379845 7.990173 3.634773 5.627961 41 H 6.566416 4.519388 2.577594 2.245312 3.714140 42 H 8.875352 4.500204 2.597703 5.986257 6.032481 43 H 7.374071 2.563521 4.498581 5.774710 5.395873 44 H 4.111070 2.358785 6.147501 3.366095 2.075576 45 H 3.524321 3.891152 6.725282 2.703514 2.042081 46 H 4.215076 4.666818 5.518461 2.617709 5.169344 47 H 3.473436 4.393735 6.612467 3.936115 5.950153 48 H 4.615259 3.486759 4.921504 3.350558 5.241930 6 7 8 9 10 6 N 0.000000 7 N 2.264161 0.000000 8 N 4.445167 6.408958 0.000000 9 N 9.083638 11.176337 7.623870 0.000000 10 C 1.318037 1.358997 5.728608 9.862273 0.000000 11 C 2.204350 1.316143 5.635261 11.245036 2.080527 12 C 2.429399 3.598778 3.331274 9.937975 3.463352 13 C 3.288866 4.365178 2.947796 9.953588 4.256025 14 C 4.618246 5.862460 2.464124 10.025923 5.711710 15 C 5.733397 6.868353 3.176797 10.370220 6.742292 16 C 4.729490 6.417025 1.295060 8.876501 5.986216 17 C 6.056258 8.052346 2.310484 7.758309 7.372389 18 C 5.250070 7.360753 1.383469 6.859061 6.554569 19 C 8.162528 10.313864 6.476357 1.165966 9.028390 20 C 5.616975 7.849139 2.470025 5.381688 6.843779 21 C 6.493672 8.749035 3.728485 4.824634 7.682182 22 C 7.198982 9.456017 4.873385 3.500432 8.280077 23 C 7.125515 9.340526 5.077775 2.597857 8.112048 24 C 6.340671 8.507168 4.253891 3.503266 7.324859 25 C 5.532833 7.719910 2.873689 4.827814 6.648118 26 C 3.988523 4.268718 4.413396 11.295926 4.579129 27 C 4.326469 4.317197 5.179455 11.468810 4.650813 28 C 5.389177 4.847179 6.530171 12.780493 5.463093 29 C 6.087660 5.312954 7.202822 13.866246 6.146671 30 C 5.856599 5.271895 6.680001 13.737723 6.095497 31 C 4.877269 4.770242 5.348805 12.518598 5.362520 32 H 2.096743 2.146103 6.360711 9.574197 1.079867 33 H 3.231473 2.145695 6.111019 12.185337 3.141729 34 H 3.266831 5.015625 1.916262 8.114589 4.383133 35 H 5.100284 6.104165 3.304497 10.918167 6.134140 36 H 6.929644 8.951178 3.354528 7.723649 8.234869 37 H 6.858410 9.069207 4.068598 5.626146 8.072640 38 H 8.012247 10.252448 5.828671 3.479491 9.062786 39 H 6.605647 8.657174 4.891409 3.486820 7.467325 40 H 5.153891 7.225198 2.531917 5.639308 6.239190 41 H 4.119100 4.393269 4.932822 10.669821 4.455692 42 H 7.024623 6.020462 8.277555 14.868787 6.955906 43 H 6.662148 5.955937 7.446271 14.653558 6.875331 44 H 3.253827 3.969405 4.022726 10.847387 4.114893 45 H 2.505210 4.190456 2.716105 9.080290 3.738698 46 H 5.633451 6.900570 3.002693 9.650059 6.626196 47 H 6.639401 7.865561 3.480353 10.572477 7.712430 48 H 6.068821 6.859442 4.180106 11.327266 6.929249 11 12 13 14 15 11 C 0.000000 12 C 2.525863 0.000000 13 C 3.343749 1.555631 0.000000 14 C 4.763957 2.550927 1.567738 0.000000 15 C 5.839091 3.921238 2.560478 1.534132 0.000000 16 C 5.432078 2.954941 2.517589 1.503849 2.492776 17 C 7.209546 4.762684 4.809788 3.915366 4.688816 18 C 6.652972 4.340963 4.251891 3.663102 4.359204 19 C 10.293210 8.865904 8.872262 8.893698 9.266093 20 C 7.357911 5.308538 5.259238 4.927920 5.494538 21 C 8.317789 6.321161 6.484259 6.130465 6.784137 22 C 9.184675 7.391777 7.545016 7.326544 7.898958 23 C 9.187928 7.584344 7.576483 7.516331 7.934109 24 C 8.335561 6.774033 6.569855 6.586539 6.877993 25 C 7.374697 5.589537 5.322739 5.226048 5.565509 26 C 3.218414 2.515093 1.525553 2.541924 3.006221 27 C 3.597948 3.566243 2.527940 3.629938 3.683759 28 C 4.229607 4.701450 3.801855 4.781369 4.688769 29 C 4.539614 5.068108 4.350544 5.140671 5.133343 30 C 4.240740 4.392484 3.854017 4.438785 4.668879 31 C 3.585544 3.117292 2.569504 3.134651 3.632548 32 H 3.121734 4.449544 5.181524 6.618468 7.592516 33 H 1.081044 2.857946 3.536774 4.818238 5.840383 34 H 4.383685 2.668198 1.930763 2.484311 3.062513 35 H 4.884263 2.755922 2.171851 1.091016 2.150647 36 H 8.133697 5.720738 5.868597 4.950785 5.687163 37 H 8.556038 6.469803 6.774593 6.298329 7.067130 38 H 10.006832 8.240014 8.498789 8.254745 8.879273 39 H 8.590656 7.238645 6.914026 7.060289 7.212303 40 H 6.850378 5.131665 4.624628 4.607374 4.786813 41 H 3.903228 3.808159 2.721888 3.872500 3.833814 42 H 5.362651 6.112035 5.433070 6.191974 6.101533 43 H 4.902488 5.083404 4.709861 5.121107 5.387861 44 H 2.740851 1.089369 2.196520 2.814902 4.233435 45 H 3.311169 1.090323 2.178327 2.760111 4.193140 46 H 6.024869 4.224568 2.786274 2.171523 1.091874 47 H 6.795788 4.713722 3.511040 2.168105 1.093028 48 H 5.808609 4.248860 2.829907 2.176311 1.091541 16 17 18 19 20 16 C 0.000000 17 C 2.432811 0.000000 18 C 2.222715 1.368138 0.000000 19 C 7.720863 6.605225 5.693138 0.000000 20 C 3.594956 2.540675 1.477443 4.215754 0.000000 21 C 4.711862 3.035968 2.502685 3.706914 1.396087 22 C 5.967797 4.413694 3.775491 2.439109 2.417480 23 C 6.306229 5.197685 4.261263 1.431898 2.783875 24 C 5.536666 4.940068 3.765787 2.442413 2.418145 25 C 4.152664 3.755057 2.485332 3.709981 1.394217 26 C 3.863804 6.242037 5.744623 10.244066 6.748392 27 C 4.877982 7.239048 6.550105 10.483319 7.361433 28 C 6.134883 8.533349 7.903915 11.816868 8.741956 29 C 6.586576 8.993101 8.548933 12.863092 9.538161 30 C 5.878992 8.219265 7.957096 12.682466 9.083818 31 C 4.530300 6.850967 6.598918 11.441342 7.751308 32 H 6.780328 7.990036 7.083067 8.837384 7.162111 33 H 5.689520 7.600640 7.180952 11.201730 8.038526 34 H 2.445692 4.193407 3.168680 7.054137 3.766792 35 H 2.114288 4.260840 4.320335 9.772471 5.693639 36 H 3.490525 1.079575 2.213985 6.609654 2.947914 37 H 4.819428 2.754522 2.728641 4.570603 2.158433 38 H 6.853274 5.078147 4.647285 2.659240 3.398867 39 H 6.176344 5.874573 4.632123 2.666708 3.398956 40 H 3.778335 4.023800 2.686497 4.582100 2.147452 41 H 4.902000 7.144797 6.281507 9.727819 6.905105 42 H 7.651767 10.060762 9.626773 13.881982 10.610087 43 H 6.531242 8.787343 8.664801 13.580438 9.866201 44 H 3.345285 5.080493 4.935290 9.758685 6.047255 45 H 2.562027 3.915768 3.487813 7.995085 4.405174 46 H 2.780667 4.814580 4.206440 8.583168 5.105677 47 H 2.702949 4.504803 4.415044 9.457322 5.609388 48 H 3.445058 5.720202 5.412135 10.239741 6.538710 21 22 23 24 25 21 C 0.000000 22 C 1.386140 0.000000 23 C 2.398692 1.389692 0.000000 24 C 2.781202 2.415146 1.391140 0.000000 25 C 2.404743 2.779973 2.399844 1.387931 0.000000 26 C 7.998463 9.033911 8.988555 7.907433 6.705479 27 C 8.669491 9.570403 9.327607 8.134494 7.059701 28 C 10.051593 10.951998 10.686158 9.472895 8.422940 29 C 10.810829 11.810651 11.670126 10.511925 9.380652 30 C 10.291862 11.392752 11.413751 10.349239 9.127879 31 C 8.935374 10.061507 10.143072 9.129300 7.874952 32 H 7.911812 8.340270 8.066693 7.331695 6.847536 33 H 9.027526 9.982232 10.043522 9.173032 8.128455 34 H 5.082352 5.967635 5.805158 4.705358 3.522719 35 H 6.784674 8.052701 8.372153 7.530279 6.156621 36 H 2.952427 4.272491 5.273784 5.285956 4.282727 37 H 1.084723 2.133568 3.376151 3.865666 3.393456 38 H 2.146356 1.082572 2.148067 3.395245 3.862515 39 H 3.863799 3.396091 2.151012 1.082599 2.147828 40 H 3.387672 3.863702 3.381974 2.142346 1.083733 41 H 8.231885 9.017522 8.643321 7.397149 6.424604 42 H 11.888670 12.877314 12.709169 11.531547 10.422168 43 H 11.028107 12.180786 12.283549 11.264499 10.010626 44 H 6.976528 8.127846 8.447202 7.709395 6.486155 45 H 5.318322 6.404306 6.696676 6.007726 4.835609 46 H 6.461595 7.447801 7.314174 6.161446 4.929077 47 H 6.813749 7.971159 8.107938 7.141037 5.822473 48 H 7.841355 8.942943 8.930780 7.825405 6.542100 26 27 28 29 30 26 C 0.000000 27 C 1.390917 0.000000 28 C 2.403701 1.383886 0.000000 29 C 2.825494 2.426084 1.381838 0.000000 30 C 2.446044 2.784036 2.377537 1.389607 0.000000 31 C 1.399169 2.378886 2.719535 2.394730 1.385574 32 H 5.546330 5.474500 6.252581 7.026446 7.087060 33 H 3.047904 3.533147 3.907940 3.897958 3.452827 34 H 3.202879 3.610840 4.993477 5.880144 5.644289 35 H 2.763647 4.041787 5.003242 5.066261 4.114539 36 H 7.294795 8.313757 9.602775 10.031728 9.212952 37 H 8.297643 9.109214 10.477289 11.122637 10.479199 38 H 10.002238 10.583218 11.965590 12.794372 12.331036 39 H 8.134811 8.178189 9.463334 10.594374 10.572982 40 H 5.906160 6.145618 7.486837 8.493156 8.331353 41 H 2.145808 1.082161 2.141901 3.397987 3.865995 42 H 3.908172 3.403585 2.147692 1.082808 2.158025 43 H 3.416719 3.867326 3.371676 2.157653 1.083595 44 H 2.760750 3.996232 4.933686 4.999347 4.076170 45 H 3.460839 4.462216 5.684481 6.123427 5.440785 46 H 3.339352 3.684411 4.776880 5.483973 5.259199 47 H 4.013156 4.745614 5.672811 5.999959 5.437567 48 H 2.677862 3.214151 3.967571 4.284508 3.890580 31 32 33 34 35 31 C 0.000000 32 H 6.396863 0.000000 33 H 2.991718 4.154149 0.000000 34 H 4.446674 5.014327 4.948354 0.000000 35 H 2.835427 7.115760 4.731812 3.490199 0.000000 36 H 7.846836 8.806303 8.529179 5.234896 5.203923 37 H 9.099821 8.370166 9.199479 5.615331 6.799228 38 H 10.985096 9.080811 10.808864 6.986793 8.918329 39 H 9.429905 7.382590 9.454213 4.990374 8.066579 40 H 7.136849 6.502355 7.563736 2.749937 5.621211 41 H 3.369482 5.132793 4.115279 3.171168 4.524671 42 H 3.385254 7.786444 4.659164 6.933372 6.072878 43 H 2.140798 7.886037 3.976465 6.571720 4.596734 44 H 2.837481 5.150368 2.705740 3.645850 2.575894 45 H 4.123788 4.586915 3.801582 2.542118 3.076143 46 H 4.269526 7.367613 6.183439 2.635001 3.060399 47 H 4.440224 8.562265 6.761728 3.873498 2.505294 48 H 3.088803 7.819251 5.650670 3.735774 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.346860 0.000000 38 H 4.737084 2.456673 0.000000 39 H 6.294178 4.948233 4.289016 0.000000 40 H 4.749908 4.291769 4.946247 2.469989 0.000000 41 H 8.220690 8.783362 10.052713 7.338169 5.465394 42 H 11.095376 12.205403 13.865377 11.573491 9.515003 43 H 9.731973 11.132513 13.087771 11.539647 9.254844 44 H 5.969095 6.978493 8.919474 8.235815 6.077089 45 H 4.823305 5.425440 7.213434 6.582575 4.551812 46 H 5.824196 6.902080 8.474561 6.379480 4.040784 47 H 5.394614 7.007731 8.905821 7.548817 5.150551 48 H 6.715989 8.125672 9.933020 8.084255 5.700390 41 42 43 44 45 41 H 0.000000 42 H 4.284113 0.000000 43 H 4.949391 2.506423 0.000000 44 H 4.479851 5.995257 4.565242 0.000000 45 H 4.531085 7.178242 6.107732 1.775040 0.000000 46 H 3.523236 6.444118 6.098016 4.771400 4.407144 47 H 4.913643 6.920161 6.024872 4.911745 4.846413 48 H 3.570039 5.185532 4.592396 4.438136 4.757080 46 47 48 46 H 0.000000 47 H 1.774033 0.000000 48 H 1.774055 1.768956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325085 0.0731872 0.0656808 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.8979945273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.8554922123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-3695.chk" B after Tr= -0.002363 0.004737 -0.005272 Rot= 1.000000 -0.000132 0.000014 0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3088 1624. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3668 3470. Error on total polarization charges = 0.01052 SCF Done: E(RwB97XD) = -1794.99705307 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002366938 0.000427577 0.000179750 2 9 0.002738278 -0.001168308 -0.000736243 3 9 0.001378547 -0.000386709 -0.000898602 4 8 -0.001309000 -0.001648282 0.003769541 5 7 -0.004711719 0.001303496 -0.002684469 6 7 0.001707495 0.000912083 0.000073886 7 7 0.003226617 0.000861471 0.001682362 8 7 0.005473296 -0.004367826 0.008374773 9 7 -0.010140101 0.005479872 -0.008898981 10 6 0.006340352 0.000895246 0.001433278 11 6 -0.006237891 -0.003111231 -0.000950370 12 6 0.001575758 -0.001569472 -0.000743497 13 6 -0.002586635 -0.000497793 0.001027731 14 6 0.002024229 0.002428940 -0.001665614 15 6 -0.001224289 -0.001873814 0.001044282 16 6 -0.005805030 0.001206629 -0.004818910 17 6 0.003143610 0.000219194 -0.002032598 18 6 -0.000192996 -0.000731714 0.000489858 19 6 0.012622328 -0.006899668 0.010809379 20 6 -0.003941572 0.002444385 -0.002731765 21 6 -0.001428394 0.000338720 0.004110671 22 6 -0.007810793 0.003620305 0.001953718 23 6 0.005319152 -0.002821759 0.002758188 24 6 -0.001092277 0.001234798 -0.007605473 25 6 0.005208248 -0.002269440 -0.002094375 26 6 -0.003469826 0.001979006 -0.000077426 27 6 0.001894558 -0.001097724 0.000085599 28 6 0.000918125 -0.000577360 -0.000339675 29 6 -0.001255856 0.001293773 -0.001065357 30 6 -0.000932335 -0.000240654 0.001570616 31 6 -0.000093375 -0.000238541 0.001067194 32 1 0.000637224 -0.000039288 0.000696522 33 1 0.000120464 -0.000155814 0.000317636 34 1 0.000568322 0.002948953 -0.004270476 35 1 -0.000197539 0.001029100 -0.000621912 36 1 0.000398164 -0.000030050 0.000313547 37 1 0.000171459 -0.000001443 -0.000116249 38 1 -0.000384713 0.000048223 0.000839220 39 1 0.000752056 -0.000332977 -0.000344561 40 1 -0.000118659 0.000051590 0.000014822 41 1 -0.000437380 0.000249571 0.000248504 42 1 0.000486372 -0.000150406 -0.000253828 43 1 -0.000306086 -0.000176756 0.000749769 44 1 -0.000763883 -0.000044823 -0.000412635 45 1 -0.000619587 0.000462294 -0.000036297 46 1 0.000285258 0.000231585 0.000124221 47 1 0.000233574 0.000040889 -0.000128781 48 1 0.000203387 0.000724152 -0.000206975 ------------------------------------------------------------------- Cartesian Forces: Max 0.012622328 RMS 0.002972154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014560282 RMS 0.001736644 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 -- 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 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)= 0.01367663 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00010228 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27166 0.00073 0.00358 0.00000 0.00358 3.27524 R2 3.24585 0.00133 0.00064 0.00000 0.00064 3.24649 R3 2.56594 -0.00293 -0.00622 0.00000 -0.00622 2.55972 R4 2.53862 0.00169 0.00306 0.00000 0.00306 2.54167 R5 2.65592 -0.00142 -0.00165 0.00000 -0.00165 2.65427 R6 1.85222 -0.00518 -0.01098 0.00000 -0.01098 1.84124 R7 2.54623 0.00514 0.00938 0.00000 0.00938 2.55562 R8 2.54544 -0.00206 -0.00544 0.00000 -0.00544 2.54000 R9 2.73432 0.00124 0.00154 0.00000 0.00154 2.73585 R10 2.49073 0.00223 0.00384 0.00000 0.00384 2.49457 R11 2.56813 0.00068 0.00083 0.00000 0.00083 2.56896 R12 2.48715 0.00679 0.01031 0.00000 0.01031 2.49746 R13 2.44731 0.00889 0.01500 0.00000 0.01500 2.46231 R14 2.61438 -0.00309 -0.00721 0.00000 -0.00721 2.60717 R15 2.20336 -0.01456 -0.01150 0.00000 -0.01150 2.19186 R16 2.04065 0.00087 0.00186 0.00000 0.00186 2.04251 R17 2.04288 -0.00035 -0.00108 0.00000 -0.00108 2.04180 R18 2.93972 -0.00080 -0.00394 0.00000 -0.00394 2.93578 R19 2.05861 0.00065 0.00186 0.00000 0.00186 2.06047 R20 2.06041 -0.00013 -0.00003 0.00000 -0.00003 2.06038 R21 2.96260 -0.00109 -0.00740 0.00000 -0.00740 2.95519 R22 2.88288 -0.00042 0.00125 0.00000 0.00125 2.88413 R23 2.89909 0.00019 0.00262 0.00000 0.00262 2.90171 R24 2.84186 0.00187 0.00499 0.00000 0.00499 2.84685 R25 2.06172 0.00088 0.00204 0.00000 0.00204 2.06376 R26 2.06334 0.00012 0.00032 0.00000 0.00032 2.06366 R27 2.06552 -0.00023 -0.00130 0.00000 -0.00130 2.06422 R28 2.06271 0.00041 0.00139 0.00000 0.00139 2.06410 R29 2.58541 -0.00195 -0.00405 0.00000 -0.00405 2.58136 R30 2.04010 0.00006 0.00039 0.00000 0.00039 2.04049 R31 2.79196 -0.00173 -0.00525 0.00000 -0.00525 2.78672 R32 2.70590 0.00343 0.00663 0.00000 0.00663 2.71253 R33 2.63822 0.00405 0.00791 0.00000 0.00791 2.64613 R34 2.63469 0.00527 0.01072 0.00000 0.01072 2.64541 R35 2.61943 0.00001 -0.00102 0.00000 -0.00102 2.61841 R36 2.04983 -0.00019 -0.00063 0.00000 -0.00063 2.04920 R37 2.62614 0.00945 0.01893 0.00000 0.01893 2.64507 R38 2.04577 0.00089 0.00243 0.00000 0.00243 2.04820 R39 2.62887 0.00751 0.01517 0.00000 0.01517 2.64404 R40 2.62281 -0.00094 -0.00343 0.00000 -0.00343 2.61938 R41 2.04582 0.00089 0.00261 0.00000 0.00261 2.04843 R42 2.04796 -0.00003 -0.00031 0.00000 -0.00031 2.04765 R43 2.62845 0.00223 0.00537 0.00000 0.00537 2.63382 R44 2.64405 -0.00379 -0.00809 0.00000 -0.00809 2.63596 R45 2.61517 0.00172 0.00267 0.00000 0.00267 2.61783 R46 2.04499 -0.00036 -0.00099 0.00000 -0.00099 2.04399 R47 2.61129 0.00237 0.00586 0.00000 0.00586 2.61715 R48 2.62598 0.00154 0.00149 0.00000 0.00149 2.62746 R49 2.04621 0.00025 0.00067 0.00000 0.00067 2.04688 R50 2.61835 -0.00156 -0.00237 0.00000 -0.00237 2.61599 R51 2.04770 -0.00018 -0.00040 0.00000 -0.00040 2.04730 A1 1.56591 -0.00107 -0.00255 0.00000 -0.00255 1.56336 A2 1.86232 -0.00100 -0.00190 0.00000 -0.00190 1.86042 A3 1.91628 -0.00193 -0.00348 0.00000 -0.00348 1.91279 A4 2.10724 0.00205 0.00597 0.00000 0.00597 2.11321 A5 2.25772 -0.00012 -0.00240 0.00000 -0.00240 2.25531 A6 1.78242 0.00361 0.00602 0.00000 0.00602 1.78844 A7 1.78187 0.00211 0.00386 0.00000 0.00386 1.78573 A8 1.95686 -0.00008 0.00075 0.00000 0.00075 1.95761 A9 2.01587 -0.00377 -0.00701 0.00000 -0.00701 2.00886 A10 2.12290 0.00158 -0.00011 0.00000 -0.00011 2.12279 A11 2.14441 0.00219 0.00710 0.00000 0.00710 2.15151 A12 1.92833 -0.00003 0.00060 0.00000 0.00060 1.92893 A13 2.14242 -0.00010 0.00195 0.00000 0.00195 2.14437 A14 2.21243 0.00013 -0.00258 0.00000 -0.00258 2.20986 A15 1.94880 0.00108 0.00569 0.00000 0.00569 1.95449 A16 1.90285 -0.00006 -0.00240 0.00000 -0.00240 1.90045 A17 1.85597 -0.00021 0.00449 0.00000 0.00449 1.86046 A18 1.93838 -0.00098 -0.00696 0.00000 -0.00696 1.93142 A19 1.91237 0.00022 0.00550 0.00000 0.00550 1.91788 A20 1.90323 -0.00004 -0.00620 0.00000 -0.00620 1.89703 A21 1.91477 -0.00034 -0.00132 0.00000 -0.00132 1.91345 A22 1.92685 0.00023 0.00261 0.00000 0.00261 1.92946 A23 1.87180 0.00027 -0.00208 0.00000 -0.00208 1.86972 A24 1.91141 0.00068 0.00354 0.00000 0.00354 1.91494 A25 1.90980 -0.00034 -0.00167 0.00000 -0.00167 1.90813 A26 1.92883 -0.00052 -0.00127 0.00000 -0.00127 1.92757 A27 1.94196 0.00044 0.00223 0.00000 0.00223 1.94419 A28 1.92125 0.00125 0.00535 0.00000 0.00535 1.92661 A29 1.88856 -0.00092 -0.00366 0.00000 -0.00366 1.88490 A30 1.92463 -0.00169 -0.00981 0.00000 -0.00981 1.91482 A31 1.89974 0.00043 0.00243 0.00000 0.00243 1.90217 A32 1.88634 0.00050 0.00363 0.00000 0.00363 1.88997 A33 1.92748 -0.00038 -0.00453 0.00000 -0.00453 1.92295 A34 1.92157 0.00050 0.00364 0.00000 0.00364 1.92521 A35 1.93447 -0.00093 -0.00567 0.00000 -0.00567 1.92880 A36 1.89497 0.00013 0.00365 0.00000 0.00365 1.89862 A37 1.89690 0.00041 -0.00017 0.00000 -0.00017 1.89674 A38 1.88745 0.00031 0.00333 0.00000 0.00333 1.89079 A39 1.98827 -0.00147 -0.00347 0.00000 -0.00347 1.98480 A40 2.14432 0.00037 0.00223 0.00000 0.00223 2.14655 A41 2.15035 0.00111 0.00140 0.00000 0.00140 2.15175 A42 1.92017 0.00267 0.00578 0.00000 0.00578 1.92595 A43 2.10896 -0.00085 0.00070 0.00000 0.00070 2.10966 A44 2.25384 -0.00182 -0.00648 0.00000 -0.00648 2.24737 A45 1.99339 -0.00004 -0.00044 0.00000 -0.00044 1.99295 A46 2.08319 -0.00047 -0.00143 0.00000 -0.00143 2.08176 A47 2.20652 0.00051 0.00191 0.00000 0.00191 2.20843 A48 2.11379 -0.00060 -0.00045 0.00000 -0.00045 2.11334 A49 2.09168 -0.00060 -0.00126 0.00000 -0.00126 2.09043 A50 2.07770 0.00121 0.00172 0.00000 0.00172 2.07942 A51 2.10595 -0.00006 0.00034 0.00000 0.00034 2.10629 A52 2.10157 -0.00002 -0.00124 0.00000 -0.00124 2.10033 A53 2.07550 0.00008 0.00092 0.00000 0.00092 2.07642 A54 2.08685 -0.00010 0.00105 0.00000 0.00105 2.08790 A55 2.09937 -0.00020 -0.00022 0.00000 -0.00022 2.09914 A56 2.09691 0.00031 -0.00081 0.00000 -0.00081 2.09610 A57 2.08796 0.00099 0.00389 0.00000 0.00389 2.09185 A58 2.09086 0.00046 0.00191 0.00000 0.00191 2.09278 A59 2.10433 -0.00145 -0.00577 0.00000 -0.00577 2.09856 A60 2.08450 0.00034 0.00331 0.00000 0.00331 2.08781 A61 2.09958 -0.00016 -0.00377 0.00000 -0.00377 2.09581 A62 2.09910 -0.00018 0.00046 0.00000 0.00046 2.09956 A63 2.10702 0.00007 -0.00067 0.00000 -0.00067 2.10635 A64 2.08764 -0.00016 -0.00233 0.00000 -0.00233 2.08530 A65 2.08852 0.00009 0.00299 0.00000 0.00299 2.09151 A66 2.09619 0.00159 0.00310 0.00000 0.00310 2.09929 A67 2.14460 -0.00232 -0.00487 0.00000 -0.00487 2.13974 A68 2.04196 0.00073 0.00179 0.00000 0.00179 2.04374 A69 2.09533 -0.00058 -0.00231 0.00000 -0.00231 2.09302 A70 2.09193 -0.00014 -0.00305 0.00000 -0.00305 2.08889 A71 2.09592 0.00072 0.00535 0.00000 0.00535 2.10127 A72 2.06697 0.00064 0.00186 0.00000 0.00186 2.06882 A73 2.07623 0.00055 -0.00018 0.00000 -0.00018 2.07605 A74 2.13998 -0.00119 -0.00168 0.00000 -0.00168 2.13831 A75 2.06221 -0.00028 -0.00026 0.00000 -0.00026 2.06195 A76 2.10771 -0.00039 -0.00505 0.00000 -0.00505 2.10266 A77 2.11327 0.00066 0.00531 0.00000 0.00531 2.11857 A78 2.08200 0.00016 -0.00034 0.00000 -0.00034 2.08166 A79 2.11155 0.00075 0.00668 0.00000 0.00668 2.11823 A80 2.08964 -0.00091 -0.00634 0.00000 -0.00634 2.08330 A81 2.08745 -0.00175 -0.00371 0.00000 -0.00371 2.08373 A82 2.05081 0.00059 0.00092 0.00000 0.00092 2.05172 A83 2.14488 0.00116 0.00280 0.00000 0.00280 2.14768 A84 3.14265 -0.00012 -0.00109 0.00000 -0.00109 3.14157 A85 3.13626 0.00031 0.00556 0.00000 0.00556 3.14182 D1 -0.00003 0.00013 0.00031 0.00000 0.00031 0.00028 D2 3.11807 0.00029 0.00949 0.00000 0.00949 3.12756 D3 0.01040 -0.00017 -0.00234 0.00000 -0.00234 0.00806 D4 -3.11082 -0.00013 -0.00235 0.00000 -0.00235 -3.11316 D5 1.27607 0.00020 -0.00997 0.00000 -0.00997 1.26610 D6 -0.83202 -0.00057 -0.01519 0.00000 -0.01519 -0.84720 D7 -2.93444 -0.00023 -0.01388 0.00000 -0.01388 -2.94833 D8 0.00396 0.00004 0.00107 0.00000 0.00107 0.00503 D9 3.08451 0.00002 0.00225 0.00000 0.00225 3.08676 D10 -0.00268 -0.00020 -0.00333 0.00000 -0.00333 -0.00601 D11 -3.14151 0.00007 0.00157 0.00000 0.00157 -3.13995 D12 -3.07641 -0.00026 -0.00500 0.00000 -0.00500 -3.08142 D13 0.06794 0.00001 -0.00011 0.00000 -0.00011 0.06783 D14 -1.58348 -0.00041 0.00189 0.00000 0.00189 -1.58159 D15 2.55142 0.00014 0.00859 0.00000 0.00859 2.56000 D16 0.50170 0.00033 0.01467 0.00000 0.01467 0.51637 D17 1.48381 -0.00049 0.00337 0.00000 0.00337 1.48718 D18 -0.66448 0.00007 0.01007 0.00000 0.01007 -0.65441 D19 -2.71419 0.00026 0.01616 0.00000 0.01616 -2.69803 D20 -0.00414 0.00015 0.00152 0.00000 0.00152 -0.00261 D21 3.13705 -0.00023 -0.00507 0.00000 -0.00507 3.13199 D22 0.00262 -0.00027 -0.00344 0.00000 -0.00344 -0.00082 D23 -3.13856 0.00012 0.00327 0.00000 0.00327 -3.13529 D24 0.00013 0.00027 0.00392 0.00000 0.00392 0.00406 D25 3.13882 -0.00002 -0.00119 0.00000 -0.00119 3.13763 D26 -0.01038 -0.00005 0.00183 0.00000 0.00183 -0.00855 D27 -3.12839 -0.00019 -0.00740 0.00000 -0.00740 -3.13579 D28 0.01894 -0.00009 -0.00377 0.00000 -0.00377 0.01517 D29 -3.13574 0.00002 -0.00052 0.00000 -0.00052 -3.13626 D30 0.95115 -0.00001 0.00263 0.00000 0.00263 0.95378 D31 3.06856 0.00049 0.00728 0.00000 0.00728 3.07583 D32 -1.09791 0.00006 0.00688 0.00000 0.00688 -1.09102 D33 3.07910 -0.00002 -0.00141 0.00000 -0.00141 3.07768 D34 -1.08668 0.00048 0.00323 0.00000 0.00323 -1.08345 D35 1.03004 0.00005 0.00284 0.00000 0.00284 1.03288 D36 -1.10038 -0.00055 -0.00999 0.00000 -0.00999 -1.11037 D37 1.01703 -0.00005 -0.00535 0.00000 -0.00535 1.01168 D38 3.13375 -0.00048 -0.00574 0.00000 -0.00574 3.12801 D39 -1.04189 0.00027 -0.00085 0.00000 -0.00085 -1.04274 D40 1.09715 -0.00070 -0.00809 0.00000 -0.00809 1.08906 D41 -3.12814 0.00006 -0.00284 0.00000 -0.00284 -3.13098 D42 3.13120 0.00011 -0.00318 0.00000 -0.00318 3.12802 D43 -1.01295 -0.00087 -0.01042 0.00000 -0.01042 -1.02336 D44 1.04495 -0.00010 -0.00517 0.00000 -0.00517 1.03978 D45 1.02602 0.00042 -0.00258 0.00000 -0.00258 1.02343 D46 -3.11813 -0.00055 -0.00982 0.00000 -0.00982 -3.12795 D47 -1.06024 0.00022 -0.00457 0.00000 -0.00457 -1.06481 D48 -0.03241 0.00021 0.00381 0.00000 0.00381 -0.02860 D49 -3.14137 0.00021 0.00295 0.00000 0.00295 -3.13841 D50 2.04347 -0.00022 0.00013 0.00000 0.00013 2.04360 D51 -1.06549 -0.00023 -0.00072 0.00000 -0.00072 -1.06621 D52 -2.13357 0.00007 0.00265 0.00000 0.00265 -2.13092 D53 1.04065 0.00007 0.00180 0.00000 0.00180 1.04245 D54 1.01072 0.00025 -0.00348 0.00000 -0.00348 1.00724 D55 3.10315 0.00048 0.00049 0.00000 0.00049 3.10365 D56 -1.09250 0.00060 0.00337 0.00000 0.00337 -1.08913 D57 -1.12638 -0.00048 -0.00498 0.00000 -0.00498 -1.13136 D58 0.96606 -0.00024 -0.00101 0.00000 -0.00101 0.96505 D59 3.05360 -0.00013 0.00187 0.00000 0.00187 3.05546 D60 3.09030 -0.00035 -0.00510 0.00000 -0.00510 3.08521 D61 -1.10044 -0.00011 -0.00112 0.00000 -0.00112 -1.10157 D62 0.98709 0.00000 0.00175 0.00000 0.00175 0.98884 D63 2.36698 -0.00027 0.00270 0.00000 0.00270 2.36968 D64 -0.80028 -0.00014 0.01269 0.00000 0.01269 -0.78759 D65 -1.76699 0.00000 0.00247 0.00000 0.00247 -1.76451 D66 1.34894 0.00013 0.01247 0.00000 0.01247 1.36141 D67 0.30772 -0.00016 0.00193 0.00000 0.00193 0.30965 D68 -2.85954 -0.00003 0.01193 0.00000 0.01193 -2.84762 D69 -0.01852 0.00016 0.00386 0.00000 0.00386 -0.01466 D70 3.13725 0.00005 0.00037 0.00000 0.00037 3.13761 D71 3.10051 0.00014 0.00399 0.00000 0.00399 3.10451 D72 -0.02691 0.00003 0.00050 0.00000 0.00050 -0.02641 D73 2.82742 0.00000 0.00449 0.00000 0.00449 2.83190 D74 -0.30907 -0.00006 0.00163 0.00000 0.00163 -0.30744 D75 -0.32901 0.00012 0.00815 0.00000 0.00815 -0.32086 D76 2.81769 0.00006 0.00529 0.00000 0.00529 2.82299 D77 3.13931 -0.00014 -0.00662 0.00000 -0.00662 3.13268 D78 -0.02205 -0.00008 -0.00533 0.00000 -0.00533 -0.02738 D79 -0.00736 -0.00008 -0.00379 0.00000 -0.00379 -0.01115 D80 3.11447 -0.00002 -0.00250 0.00000 -0.00250 3.11197 D81 3.14109 0.00011 0.00577 0.00000 0.00577 -3.13633 D82 -0.00495 0.00006 0.00364 0.00000 0.00364 -0.00131 D83 0.00451 0.00006 0.00297 0.00000 0.00297 0.00747 D84 -3.14154 0.00000 0.00085 0.00000 0.00085 -3.14070 D85 0.00564 0.00004 0.00164 0.00000 0.00164 0.00728 D86 3.13577 0.00009 0.00346 0.00000 0.00346 3.13922 D87 -3.11648 -0.00001 0.00039 0.00000 0.00039 -3.11609 D88 0.01365 0.00004 0.00221 0.00000 0.00221 0.01586 D89 3.13176 0.00011 0.00613 0.00000 0.00613 3.13789 D90 -0.00101 0.00000 0.00135 0.00000 0.00135 0.00034 D91 0.00161 0.00006 0.00431 0.00000 0.00431 0.00593 D92 -3.13115 -0.00004 -0.00047 0.00000 -0.00047 -3.13162 D93 -3.13455 -0.00014 -0.00695 0.00000 -0.00695 -3.14150 D94 0.00869 -0.00009 -0.00540 0.00000 -0.00540 0.00330 D95 -0.00180 -0.00003 -0.00216 0.00000 -0.00216 -0.00395 D96 3.14145 0.00002 -0.00060 0.00000 -0.00060 3.14085 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13713 0.00006 0.00212 0.00000 0.00212 -3.13501 D99 3.13996 -0.00005 -0.00159 0.00000 -0.00159 3.13837 D100 0.00282 0.00000 0.00055 0.00000 0.00055 0.00337 D101 -3.10703 -0.00001 -0.00270 0.00000 -0.00270 -3.10973 D102 0.03048 -0.00001 -0.00317 0.00000 -0.00317 0.02731 D103 0.00381 -0.00006 -0.00202 0.00000 -0.00202 0.00179 D104 3.14132 -0.00007 -0.00249 0.00000 -0.00249 3.13883 D105 -0.02475 0.00007 0.00271 0.00000 0.00271 -0.02203 D106 3.10594 0.00007 0.00289 0.00000 0.00289 3.10883 D107 -3.13466 0.00004 0.00186 0.00000 0.00186 -3.13280 D108 -0.00398 0.00005 0.00204 0.00000 0.00204 -0.00194 D109 3.13885 0.00001 0.00027 0.00000 0.00027 3.13912 D110 -0.00203 0.00005 0.00155 0.00000 0.00155 -0.00048 D111 0.00135 0.00002 0.00076 0.00000 0.00076 0.00211 D112 -3.13953 0.00006 0.00205 0.00000 0.00205 -3.13748 D113 -3.14077 0.00002 0.00037 0.00000 0.00037 -3.14039 D114 0.00004 0.00002 0.00066 0.00000 0.00066 0.00069 D115 0.00011 -0.00003 -0.00092 0.00000 -0.00092 -0.00081 D116 3.14091 -0.00003 -0.00063 0.00000 -0.00063 3.14028 D117 -0.00015 0.00002 0.00086 0.00000 0.00086 0.00070 D118 3.14089 0.00000 0.00027 0.00000 0.00027 3.14116 D119 -3.14095 0.00002 0.00057 0.00000 0.00057 -3.14038 D120 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13307 -0.00004 -0.00133 0.00000 -0.00133 3.13174 D122 0.00217 -0.00003 -0.00148 0.00000 -0.00148 0.00069 D123 -0.00797 -0.00003 -0.00076 0.00000 -0.00076 -0.00874 D124 -3.13887 -0.00002 -0.00091 0.00000 -0.00091 -3.13979 Item Value Threshold Converged? Maximum Force 0.014560 0.000002 NO RMS Force 0.001737 0.000001 NO Maximum Displacement 0.071421 0.000006 NO RMS Displacement 0.013695 0.000004 NO Predicted change in Energy=-1.724787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927938 6.677700 2 9 0 -2.006177 10.812521 2.835518 3 9 0 2.413173 9.468281 0.000848 4 8 0 1.073039 8.393410 4.472336 5 7 0 1.116855 11.170607 5.083981 6 7 0 2.152629 10.907595 5.912785 7 7 0 2.697532 12.553335 4.460984 8 7 0 -0.511487 7.358102 6.486385 9 7 0 3.789990 4.281118 11.977977 10 6 0 3.071297 11.761316 5.500731 11 6 0 1.461839 12.147095 4.227188 12 6 0 -0.104898 10.396336 5.145681 13 6 0 -0.064351 9.169098 4.193969 14 6 0 -1.365202 8.319726 4.372536 15 6 0 -1.374002 7.104580 3.433835 16 6 0 -1.499533 7.859502 5.800702 17 6 0 -2.209279 7.235612 8.040807 18 6 0 -0.891014 7.006892 7.765469 19 6 0 2.997870 4.743482 11.267986 20 6 0 0.109589 6.428515 8.681391 21 6 0 -0.108403 6.397923 10.064250 22 6 0 0.832843 5.842944 10.916274 23 6 0 2.017448 5.315455 10.389344 24 6 0 2.251135 5.348189 9.010219 25 6 0 1.300409 5.902000 8.167174 26 6 0 0.063034 9.652212 2.751850 27 6 0 1.188626 9.324925 1.997869 28 6 0 1.314192 9.798884 0.702244 29 6 0 0.354149 10.599498 0.106103 30 6 0 -0.774460 10.932139 0.846905 31 6 0 -0.898439 10.457614 2.141431 32 1 0 4.042929 11.818975 5.970670 33 1 0 0.791067 12.526707 3.469966 34 1 0 0.903508 7.945457 5.320826 35 1 0 -2.219667 8.957462 4.136200 36 1 0 -2.757826 7.022027 8.946020 37 1 0 -1.011521 6.825022 10.485988 38 1 0 0.658267 5.824748 11.985826 39 1 0 3.169728 4.939578 8.604956 40 1 0 1.475122 5.923606 7.098002 41 1 0 1.961692 8.704694 2.431017 42 1 0 0.486804 10.952806 -0.909187 43 1 0 -1.557587 11.555456 0.432293 44 1 0 -0.946573 11.045009 4.901393 45 1 0 -0.209753 10.061746 6.178068 46 1 0 -0.495089 6.482290 3.615008 47 1 0 -2.270832 6.503553 3.600163 48 1 0 -1.365151 7.427024 2.390274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728029 5.419685 0.000000 4 O 4.648876 4.244153 4.790147 0.000000 5 N 5.472185 3.864860 5.515125 2.844091 0.000000 6 N 5.994980 5.174387 6.090198 3.092173 1.352375 7 N 7.660873 5.272328 5.430584 4.465880 2.190571 8 N 2.553166 5.243657 7.420828 2.763871 4.376463 9 N 9.348778 12.642758 13.124554 8.979277 10.106329 10 C 7.270100 5.812427 5.994986 4.048879 2.083857 11 C 6.606880 3.967992 5.093430 3.781721 1.344112 12 C 4.096406 3.020749 5.802696 2.419223 1.447752 13 C 4.035556 2.883906 4.879539 1.404577 2.488656 14 C 2.848971 2.997882 5.891261 2.441395 3.846334 15 C 3.717710 3.808734 5.631623 2.954247 5.045783 16 C 1.733180 4.215368 7.178841 2.944103 4.280489 17 C 1.717968 6.319063 9.539016 4.984787 5.940553 18 C 2.539574 6.326991 8.790076 4.077336 5.344009 19 C 8.191499 11.531706 12.231680 7.950334 9.115266 20 C 3.986026 7.607247 9.481482 4.743964 6.036835 21 C 4.704244 8.680137 10.819312 6.053700 7.005915 22 C 6.078562 9.902290 11.609782 6.934473 7.904447 23 C 6.760534 10.171901 11.194794 6.736223 7.952405 24 C 6.292496 9.279577 9.908087 5.590498 7.113542 25 C 4.975474 7.967012 8.980283 4.462135 6.107208 26 C 5.265364 2.373805 3.622844 2.358975 2.975718 27 C 6.429420 3.622342 2.346947 2.646520 3.596635 28 C 7.599831 4.074698 1.344996 4.030769 4.595671 29 C 7.843837 3.614723 2.351662 4.944453 5.068251 30 C 6.924219 2.342225 3.608282 4.796055 4.646155 31 C 5.600331 1.354547 4.065421 3.685211 3.637083 32 H 8.071106 6.887221 6.619717 4.774908 3.125461 33 H 6.764358 3.341486 4.901018 4.262440 2.133118 34 H 4.125931 4.781535 5.735874 0.974340 3.240864 35 H 2.849037 2.275652 6.230994 3.357537 4.114448 36 H 2.453814 7.229872 10.617886 6.047319 6.865800 37 H 4.432301 8.684422 11.342553 6.555093 7.252294 38 H 6.777207 10.756639 12.648902 7.951264 8.742080 39 H 7.114944 9.724601 9.752549 5.779586 7.445621 40 H 4.914988 7.361365 7.988382 3.627082 5.631665 41 H 6.571568 4.511157 2.587010 2.248018 3.719233 42 H 8.878003 4.500828 2.596706 5.987902 6.030131 43 H 7.363700 2.555127 4.506593 5.765473 5.379494 44 H 4.130229 2.333378 6.147301 3.360640 2.075295 45 H 3.542400 3.868261 6.737210 2.708952 2.046091 46 H 4.208203 4.652084 5.516909 2.616566 5.170741 47 H 3.467199 4.384282 6.609432 3.938746 5.954791 48 H 4.613292 3.474298 4.914450 3.348679 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474979 6.433545 0.000000 9 N 9.131139 11.230682 7.624180 0.000000 10 C 1.320067 1.359437 5.761610 9.920917 0.000000 11 C 2.203359 1.321601 5.650880 11.285771 2.088323 12 C 2.438497 3.602093 3.345694 9.962244 3.475262 13 C 3.300258 4.376341 2.955471 9.966899 4.273115 14 C 4.630829 5.868312 2.474250 10.036389 5.727119 15 C 5.748499 6.879052 3.182179 10.375023 6.761503 16 C 4.758332 6.437567 1.302996 8.884965 6.017194 17 C 6.085900 8.072800 2.305153 7.760256 7.403949 18 C 5.283151 7.386495 1.379654 6.861987 6.590409 19 C 8.209075 10.364328 6.481939 1.159880 9.083866 20 C 5.648128 7.875450 2.463315 5.387406 6.879468 21 C 6.533305 8.784017 3.726330 4.831219 7.726719 22 C 7.240679 9.496166 4.871021 3.508736 8.328620 23 C 7.164488 9.380558 5.079469 2.595287 8.158324 24 C 6.364809 8.532815 4.247536 3.509174 7.356451 25 C 5.555586 7.741321 2.868493 4.831924 6.676642 26 C 3.991730 4.275305 4.420381 11.307531 4.588498 27 C 4.331364 4.332016 5.187057 11.480838 4.663742 28 C 5.392769 4.860942 6.538104 12.795213 5.473942 29 C 6.086626 5.317322 7.208605 13.880502 6.150994 30 C 5.850777 5.267312 6.681813 13.746674 6.093889 31 C 4.871818 4.764806 5.351200 12.525498 5.361281 32 H 2.099333 2.151402 6.395941 9.642147 1.080850 33 H 3.231523 2.148822 6.124534 12.221683 3.147901 34 H 3.268789 5.019002 1.925026 8.128765 4.392317 35 H 5.106491 6.100380 3.316505 10.930583 6.141485 36 H 6.957781 8.970610 3.347953 7.718758 8.264959 37 H 6.898799 9.103368 4.065837 5.634890 8.117215 38 H 8.059174 10.298336 5.827808 3.491495 9.117127 39 H 6.625671 8.681289 4.887632 3.492215 7.495466 40 H 5.167582 7.238885 2.525563 5.645400 6.259225 41 H 4.124554 4.412966 4.937199 10.679661 4.471835 42 H 7.022559 6.023932 8.283295 14.882926 6.958473 43 H 6.649904 5.944085 7.440708 14.656582 6.867169 44 H 3.262951 3.968439 4.036680 10.874892 4.124994 45 H 2.523229 4.196272 2.737845 9.113317 3.756676 46 H 5.645663 6.911302 3.002019 9.651234 6.644033 47 H 6.656637 7.875628 3.486520 10.576415 7.732695 48 H 6.074310 6.860925 4.184688 11.331207 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346465 1.553548 0.000000 14 C 4.760467 2.549202 1.563820 0.000000 15 C 5.839380 3.921313 2.560317 1.535518 0.000000 16 C 5.443264 2.968094 2.521186 1.506490 2.487514 17 C 7.221043 4.774971 4.810119 3.917140 4.683914 18 C 6.669111 4.355410 4.256068 3.668840 4.359573 19 C 10.331782 8.891825 8.888475 8.909162 9.276959 20 C 7.373647 5.318915 5.260989 4.931321 5.494993 21 C 8.342058 6.338741 6.491652 6.137466 6.787010 22 C 9.213133 7.410295 7.553651 7.333919 7.902454 23 C 9.216950 7.603664 7.587300 7.527945 7.942418 24 C 8.350180 6.780069 6.569405 6.589085 6.879141 25 C 7.385849 5.594941 5.321922 5.229738 5.568049 26 C 3.218341 2.512438 1.526215 2.538109 3.003432 27 C 3.606820 3.567891 2.533198 3.629257 3.682254 28 C 4.238057 4.702648 3.806462 4.778923 4.684789 29 C 4.539314 5.064519 4.351073 5.133808 5.125891 30 C 4.231248 4.383477 3.849078 4.427612 4.658526 31 C 3.574302 3.107890 2.562984 3.125102 3.624818 32 H 3.132000 4.461948 5.200795 6.636766 7.616048 33 H 1.080475 2.854690 3.539698 4.812777 5.838517 34 H 4.377389 2.656005 1.924540 2.487244 3.074876 35 H 4.871911 2.749847 2.166452 1.092095 2.154446 36 H 8.144892 5.732936 5.869132 4.953805 5.683834 37 H 8.579892 6.488075 6.780953 6.303454 7.066994 38 H 10.040631 8.262531 8.509988 8.263264 8.882828 39 H 8.604072 7.243340 6.914110 7.064303 7.216177 40 H 6.853726 5.129652 4.619156 4.608362 4.789397 41 H 3.914870 3.808129 2.725531 3.871165 3.833126 42 H 5.362776 6.109108 5.433930 6.185438 6.093709 43 H 4.885509 5.066546 4.698368 5.102203 5.371523 44 H 2.733056 1.090353 2.190390 2.807509 4.226512 45 H 3.308902 1.090307 2.180507 2.762181 4.198943 46 H 6.024478 4.220777 2.782025 2.169589 1.092042 47 H 6.795260 4.715257 3.510882 2.171453 1.092338 48 H 5.800447 4.242324 2.824928 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202678 4.266712 1.435407 2.792119 24 C 5.538519 4.939375 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720023 1.399888 26 C 3.866642 6.243110 5.748417 10.258336 6.749359 27 C 4.882131 7.240724 6.554647 10.497526 7.363626 28 C 6.137795 8.534619 7.908685 11.833291 8.745127 29 C 6.585756 8.991464 8.551207 12.879046 9.538998 30 C 5.874260 8.214331 7.955355 12.693655 9.079832 31 C 4.527888 6.848521 6.598283 11.451050 7.747312 32 H 6.813604 8.023889 7.121885 8.900355 7.202516 33 H 5.697542 7.608571 7.193685 11.236445 8.050548 34 H 2.451994 4.194237 3.174507 7.071613 3.771580 35 H 2.120066 4.267415 4.329162 9.789929 5.699103 36 H 3.489654 1.079783 2.208826 6.611454 2.940128 37 H 4.822884 2.753565 2.729253 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675476 3.403656 39 H 6.179951 5.875693 4.633374 2.675765 3.404001 40 H 3.778790 4.023066 2.686564 4.593498 2.150984 41 H 4.903999 7.143175 6.283060 9.739450 6.904958 42 H 7.650927 10.059264 9.629034 13.897652 10.610877 43 H 6.517919 8.773553 8.655012 13.585560 9.854574 44 H 3.355887 5.095277 4.951000 9.787818 6.059363 45 H 2.579887 3.931276 3.509428 8.029946 4.423683 46 H 2.771801 4.805584 4.202177 8.590244 5.102623 47 H 2.697383 4.501002 4.416676 9.468505 5.611677 48 H 3.440366 5.716442 5.412397 10.249445 6.538351 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789203 2.407534 1.386114 0.000000 26 C 8.005684 9.042176 8.997694 7.904402 6.702307 27 C 8.678487 9.580643 9.337004 8.131200 7.056149 28 C 10.061683 10.963921 10.697458 9.471483 8.420871 29 C 10.818128 11.820058 11.680442 10.509905 9.377781 30 C 10.293794 11.396294 11.419283 10.342844 9.121059 31 C 8.937355 10.064313 10.147525 9.121748 7.867537 32 H 7.961078 8.395034 8.119300 7.370241 6.881616 33 H 9.047410 10.006095 10.068960 9.184624 8.136949 34 H 5.091061 5.977842 5.817873 4.708877 3.526322 35 H 6.793413 8.061479 8.385653 7.534652 6.162430 36 H 2.942683 4.262047 5.272457 5.281623 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083982 2.147618 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238491 9.025713 8.650146 7.391604 6.418402 42 H 11.896116 12.886892 12.719254 11.529060 10.418874 43 H 11.021564 12.176240 12.282563 11.252437 9.997904 44 H 6.996644 8.149024 8.469404 7.717612 6.493442 45 H 5.341936 6.429299 6.724771 6.024505 4.851867 46 H 6.461375 7.448534 7.318878 6.159240 4.927755 47 H 6.817014 7.974628 8.117506 7.145051 5.828655 48 H 7.844002 8.946126 8.937887 7.824497 6.542437 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558348 5.490945 6.267622 7.034726 7.088490 33 H 3.050974 3.546340 3.921092 3.901359 3.445862 34 H 3.196724 3.609192 4.993511 5.876995 5.634875 35 H 2.758591 4.040291 4.998820 5.055937 4.099687 36 H 7.296770 8.315926 9.604796 10.031292 9.209689 37 H 8.304490 9.118022 10.486870 11.128960 10.480292 38 H 10.013495 10.596783 11.980952 12.806973 12.337492 39 H 8.131379 8.173716 9.460905 10.592106 10.566682 40 H 5.897926 6.136970 7.479933 8.485706 8.319990 41 H 2.146072 1.081635 2.145964 3.402896 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753130 3.993522 4.929172 4.988504 4.059709 45 H 3.461373 4.469053 5.690005 6.121759 5.431186 46 H 3.332408 3.678398 4.770480 5.475858 5.248008 47 H 4.010064 4.742925 5.666528 5.989637 5.425120 48 H 2.668691 3.205899 3.956519 4.270600 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397929 0.000000 33 H 2.983383 4.162814 0.000000 34 H 4.434693 5.028161 4.942284 0.000000 35 H 2.824040 7.125563 4.716767 3.490232 0.000000 36 H 7.846210 8.838194 8.537172 5.234512 5.212475 37 H 9.101656 8.418737 9.218628 5.621531 6.806374 38 H 10.990855 9.141597 10.837609 6.998555 8.928216 39 H 9.422095 7.418090 9.465236 4.995656 8.072098 40 H 7.124508 6.528390 7.565151 2.751904 5.623880 41 H 3.367037 5.153586 4.130080 3.169730 4.522754 42 H 3.386796 7.792863 4.663338 6.930430 6.063193 43 H 2.135623 7.880917 3.960676 6.556435 4.572401 44 H 2.822187 5.161154 2.695145 3.633998 2.562058 45 H 4.114054 4.606102 3.796247 2.540254 3.070574 46 H 4.258793 7.390735 6.181440 2.647026 3.061419 47 H 4.432377 8.587001 6.757999 3.887957 2.512294 48 H 3.076397 7.832994 5.641079 3.742155 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726900 2.457286 0.000000 39 H 6.291964 4.957421 4.303631 0.000000 40 H 4.747583 4.298185 4.956596 2.472026 0.000000 41 H 8.218910 8.789523 10.064163 7.331642 5.454534 42 H 11.095213 12.212027 13.878320 11.570477 9.507087 43 H 9.719882 11.124387 13.085685 11.528650 9.238330 44 H 5.985317 7.000015 8.945157 8.242366 6.076056 45 H 4.836747 5.447695 7.241247 6.599037 4.561719 46 H 5.816441 6.898879 8.475446 6.380472 4.040434 47 H 5.392974 7.007410 8.908408 7.556035 5.157847 48 H 6.714266 8.125764 9.936605 8.085468 5.700010 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476364 5.985476 4.539466 0.000000 45 H 4.538409 7.176934 6.087837 1.771894 0.000000 46 H 3.518051 6.435680 6.082400 4.762040 4.411711 47 H 4.911841 6.909027 6.005484 4.906290 4.853285 48 H 3.563984 5.171782 4.573256 4.423883 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651919972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227352713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-3695.chk" B after Tr= 0.000915 0.000108 -0.000225 Rot= 1.000000 -0.000007 0.000008 -0.000023 Ang= 0.00 deg. B after Tr= -0.009319 -0.002847 -0.001182 Rot= 1.000000 -0.000027 -0.000078 0.000248 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3518 3339. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3671 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 1 cycles NFock= 1 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 0.000000628 0.000001781 0.000001227 2 9 0.000000426 0.000002055 0.000001441 3 9 -0.000001733 -0.000000498 -0.000000628 4 8 -0.000000746 -0.000000272 -0.000000002 5 7 0.000002232 -0.000000785 -0.000000368 6 7 0.000001772 -0.000001669 -0.000000247 7 7 0.000001737 -0.000001808 -0.000001101 8 7 -0.000000205 0.000000670 -0.000000167 9 7 -0.000000052 -0.000003054 -0.000002000 10 6 0.000001889 -0.000001697 -0.000000159 11 6 0.000001372 0.000000259 0.000000187 12 6 0.000001211 0.000000343 0.000000287 13 6 0.000000137 0.000000146 0.000000457 14 6 -0.000000516 0.000001629 0.000000778 15 6 -0.000002110 0.000001187 0.000000502 16 6 -0.000000647 0.000000837 0.000000066 17 6 -0.000000114 0.000001337 0.000001121 18 6 -0.000000374 0.000000306 0.000000799 19 6 -0.000000191 -0.000002530 -0.000001538 20 6 -0.000000021 -0.000000301 -0.000000103 21 6 0.000000465 -0.000000244 -0.000000010 22 6 0.000000435 -0.000001055 -0.000000488 23 6 0.000000019 -0.000001735 -0.000001030 24 6 -0.000000656 -0.000001633 -0.000001335 25 6 -0.000000456 -0.000001087 -0.000000813 26 6 -0.000000292 0.000000670 -0.000000071 27 6 -0.000001039 0.000000064 -0.000000185 28 6 -0.000000890 -0.000000162 -0.000000395 29 6 -0.000000908 0.000000790 0.000000250 30 6 -0.000000350 0.000001342 0.000000752 31 6 0.000000048 0.000000862 0.000000645 32 1 0.000002401 -0.000002532 -0.000001036 33 1 0.000001983 -0.000000085 0.000000488 34 1 -0.000000442 0.000000075 -0.000000453 35 1 -0.000000142 0.000001861 0.000001158 36 1 0.000000630 0.000001544 0.000001152 37 1 0.000000941 0.000000209 0.000000240 38 1 0.000001000 -0.000001100 -0.000000533 39 1 -0.000000999 -0.000002249 -0.000001583 40 1 -0.000001041 -0.000000957 -0.000000869 41 1 -0.000001153 -0.000000561 -0.000000570 42 1 -0.000000956 0.000000786 0.000000270 43 1 -0.000000129 0.000001919 0.000001219 44 1 0.000001385 0.000000803 0.000000823 45 1 0.000001223 0.000000320 0.000000340 46 1 -0.000001898 0.000000803 0.000000084 47 1 -0.000001948 0.000001935 0.000000741 48 1 -0.000001926 0.000001482 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003054 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000682 RMS 0.000000152 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 Update second derivatives using D2CorX 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 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 0.00093 0.00188 0.00221 0.00321 Eigenvalues --- 0.00571 0.00838 0.00929 0.01063 0.01303 Eigenvalues --- 0.01559 0.01744 0.01845 0.01899 0.01940 Eigenvalues --- 0.02027 0.02048 0.02150 0.02172 0.02183 Eigenvalues --- 0.02206 0.02212 0.02212 0.02240 0.02256 Eigenvalues --- 0.02266 0.02276 0.02292 0.02401 0.02458 Eigenvalues --- 0.02521 0.02625 0.02931 0.03842 0.04264 Eigenvalues --- 0.04499 0.04860 0.05184 0.05361 0.05577 Eigenvalues --- 0.05885 0.06261 0.06454 0.06744 0.07374 Eigenvalues --- 0.08211 0.08407 0.08636 0.10470 0.11247 Eigenvalues --- 0.13160 0.14159 0.14663 0.15052 0.15774 Eigenvalues --- 0.15862 0.15954 0.15973 0.15989 0.16004 Eigenvalues --- 0.16024 0.16040 0.16114 0.16807 0.17391 Eigenvalues --- 0.18413 0.19174 0.20111 0.21025 0.21472 Eigenvalues --- 0.21996 0.22347 0.22788 0.22816 0.23318 Eigenvalues --- 0.23934 0.24279 0.24681 0.24841 0.24968 Eigenvalues --- 0.25210 0.25328 0.25656 0.26082 0.27384 Eigenvalues --- 0.28247 0.29083 0.29359 0.30163 0.31862 Eigenvalues --- 0.32477 0.33330 0.34131 0.34351 0.34420 Eigenvalues --- 0.34570 0.34691 0.34907 0.35274 0.35335 Eigenvalues --- 0.35470 0.35494 0.35523 0.35579 0.35642 Eigenvalues --- 0.35710 0.35933 0.36191 0.36446 0.37179 Eigenvalues --- 0.38059 0.40096 0.40491 0.41712 0.42427 Eigenvalues --- 0.42909 0.43068 0.44564 0.45647 0.45847 Eigenvalues --- 0.46389 0.46709 0.46932 0.47498 0.48013 Eigenvalues --- 0.48163 0.49313 0.49536 0.51930 0.52286 Eigenvalues --- 0.52713 0.53764 0.55960 0.59956 0.61048 Eigenvalues --- 0.64801 0.69763 1.26532 RFO step: Lambda=-3.50335339D-07 EMin= 4.38116841D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.07066091 RMS(Int)= 0.00115382 Iteration 2 RMS(Cart)= 0.00209832 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00003111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00795 0.00795 3.28319 R2 3.24649 0.00000 0.00000 -0.00248 -0.00248 3.24401 R3 2.55972 0.00000 0.00000 -0.00182 -0.00182 2.55790 R4 2.54167 0.00000 0.00000 0.00608 0.00608 2.54775 R5 2.65427 0.00000 0.00000 0.00742 0.00742 2.66169 R6 1.84124 0.00000 0.00000 0.00364 0.00364 1.84488 R7 2.55562 0.00000 0.00000 0.00118 0.00117 2.55679 R8 2.54000 0.00000 0.00000 -0.00241 -0.00243 2.53757 R9 2.73585 0.00000 0.00000 -0.00452 -0.00452 2.73133 R10 2.49457 0.00000 0.00000 -0.00314 -0.00312 2.49145 R11 2.56896 0.00000 0.00000 -0.00041 -0.00039 2.56858 R12 2.49746 0.00000 0.00000 0.00510 0.00509 2.50256 R13 2.46231 0.00000 0.00000 -0.00359 -0.00359 2.45871 R14 2.60717 0.00000 0.00000 0.00124 0.00124 2.60840 R15 2.19186 0.00000 0.00000 0.00002 0.00002 2.19187 R16 2.04251 0.00000 0.00000 -0.00038 -0.00038 2.04213 R17 2.04180 0.00000 0.00000 0.00180 0.00180 2.04360 R18 2.93578 0.00000 0.00000 -0.00591 -0.00591 2.92987 R19 2.06047 0.00000 0.00000 -0.00190 -0.00190 2.05857 R20 2.06038 0.00000 0.00000 -0.00184 -0.00184 2.05855 R21 2.95519 0.00000 0.00000 0.00511 0.00511 2.96030 R22 2.88413 0.00000 0.00000 0.00825 0.00825 2.89238 R23 2.90171 0.00000 0.00000 -0.00565 -0.00565 2.89606 R24 2.84685 0.00000 0.00000 0.00464 0.00464 2.85150 R25 2.06376 0.00000 0.00000 -0.00225 -0.00225 2.06151 R26 2.06366 0.00000 0.00000 0.00129 0.00129 2.06495 R27 2.06422 0.00000 0.00000 -0.00141 -0.00141 2.06281 R28 2.06410 0.00000 0.00000 0.00019 0.00019 2.06429 R29 2.58136 0.00000 0.00000 0.00052 0.00052 2.58188 R30 2.04049 0.00000 0.00000 0.00068 0.00068 2.04117 R31 2.78672 0.00000 0.00000 -0.00276 -0.00276 2.78395 R32 2.71253 0.00000 0.00000 -0.00019 -0.00019 2.71234 R33 2.64613 0.00000 0.00000 -0.00035 -0.00035 2.64578 R34 2.64541 0.00000 0.00000 0.00185 0.00185 2.64725 R35 2.61841 0.00000 0.00000 0.00100 0.00100 2.61941 R36 2.04920 0.00000 0.00000 -0.00099 -0.00099 2.04821 R37 2.64507 0.00000 0.00000 0.00141 0.00141 2.64648 R38 2.04820 0.00000 0.00000 -0.00064 -0.00064 2.04756 R39 2.64404 0.00000 0.00000 0.00242 0.00242 2.64646 R40 2.61938 0.00000 0.00000 -0.00100 -0.00100 2.61837 R41 2.04843 0.00000 0.00000 -0.00009 -0.00009 2.04834 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63382 0.00000 0.00000 0.00108 0.00109 2.63491 R44 2.63596 0.00000 0.00000 0.00196 0.00196 2.63792 R45 2.61783 0.00000 0.00000 -0.00130 -0.00129 2.61654 R46 2.04399 0.00000 0.00000 -0.00051 -0.00051 2.04349 R47 2.61715 0.00000 0.00000 -0.00039 -0.00039 2.61676 R48 2.62746 0.00000 0.00000 -0.00052 -0.00053 2.62694 R49 2.04688 0.00000 0.00000 -0.00027 -0.00027 2.04661 R50 2.61599 0.00000 0.00000 0.00095 0.00095 2.61693 R51 2.04730 0.00000 0.00000 0.00026 0.00026 2.04755 A1 1.56336 0.00000 0.00000 0.00267 0.00267 1.56603 A2 1.86042 0.00000 0.00000 -0.00396 -0.00396 1.85646 A3 1.91279 0.00000 0.00000 0.00146 0.00129 1.91409 A4 2.11321 0.00000 0.00000 -0.00710 -0.00710 2.10611 A5 2.25531 0.00000 0.00000 0.00671 0.00672 2.26203 A6 1.78844 0.00000 0.00000 -0.00087 -0.00099 1.78744 A7 1.78573 0.00000 0.00000 -0.00173 -0.00184 1.78390 A8 1.95761 0.00000 0.00000 0.00054 0.00055 1.95816 A9 2.00886 0.00000 0.00000 0.00245 0.00240 2.01126 A10 2.12279 0.00000 0.00000 -0.00280 -0.00278 2.12001 A11 2.15151 0.00000 0.00000 0.00038 0.00040 2.15191 A12 1.92893 0.00000 0.00000 -0.00108 -0.00131 1.92762 A13 2.14437 0.00000 0.00000 0.00618 0.00610 2.15048 A14 2.20986 0.00000 0.00000 -0.00489 -0.00496 2.20489 A15 1.95449 0.00000 0.00000 -0.01075 -0.01074 1.94374 A16 1.90045 0.00000 0.00000 0.01397 0.01400 1.91445 A17 1.86046 0.00000 0.00000 -0.01073 -0.01069 1.84977 A18 1.93142 0.00000 0.00000 0.00319 0.00320 1.93462 A19 1.91788 0.00000 0.00000 0.01147 0.01140 1.92928 A20 1.89703 0.00000 0.00000 -0.00763 -0.00762 1.88941 A21 1.91345 0.00000 0.00000 -0.00538 -0.00537 1.90808 A22 1.92946 0.00000 0.00000 -0.00803 -0.00802 1.92144 A23 1.86972 0.00000 0.00000 0.00724 0.00724 1.87696 A24 1.91494 0.00000 0.00000 0.00789 0.00788 1.92282 A25 1.90813 0.00000 0.00000 -0.00191 -0.00191 1.90622 A26 1.92757 0.00000 0.00000 0.00007 0.00007 1.92763 A27 1.94419 0.00000 0.00000 -0.00480 -0.00480 1.93939 A28 1.92661 0.00000 0.00000 0.00481 0.00481 1.93142 A29 1.88490 0.00000 0.00000 0.00342 0.00341 1.88831 A30 1.91482 0.00000 0.00000 0.00191 0.00191 1.91673 A31 1.90217 0.00000 0.00000 -0.00349 -0.00348 1.89869 A32 1.88997 0.00000 0.00000 -0.00190 -0.00191 1.88806 A33 1.92295 0.00000 0.00000 0.00162 0.00161 1.92456 A34 1.92521 0.00000 0.00000 0.00099 0.00098 1.92619 A35 1.92880 0.00000 0.00000 -0.00509 -0.00509 1.92370 A36 1.89862 0.00000 0.00000 0.00230 0.00230 1.90092 A37 1.89674 0.00000 0.00000 -0.00109 -0.00109 1.89565 A38 1.89079 0.00000 0.00000 0.00135 0.00135 1.89213 A39 1.98480 0.00000 0.00000 -0.00345 -0.00349 1.98131 A40 2.14655 0.00000 0.00000 0.00508 0.00503 2.15158 A41 2.15175 0.00000 0.00000 -0.00141 -0.00146 2.15029 A42 1.92595 0.00000 0.00000 -0.00347 -0.00348 1.92247 A43 2.10966 0.00000 0.00000 0.00802 0.00801 2.11767 A44 2.24737 0.00000 0.00000 -0.00474 -0.00475 2.24262 A45 1.99295 0.00000 0.00000 0.00367 0.00366 1.99661 A46 2.08176 0.00000 0.00000 -0.00185 -0.00185 2.07990 A47 2.20843 0.00000 0.00000 -0.00188 -0.00189 2.20654 A48 2.11334 0.00000 0.00000 0.00029 0.00028 2.11362 A49 2.09043 0.00000 0.00000 -0.00141 -0.00142 2.08900 A50 2.07942 0.00000 0.00000 0.00114 0.00114 2.08056 A51 2.10629 0.00000 0.00000 0.00043 0.00042 2.10671 A52 2.10033 0.00000 0.00000 0.00256 0.00254 2.10287 A53 2.07642 0.00000 0.00000 -0.00279 -0.00282 2.07360 A54 2.08790 0.00000 0.00000 -0.00144 -0.00143 2.08647 A55 2.09914 0.00000 0.00000 0.00024 0.00023 2.09938 A56 2.09610 0.00000 0.00000 0.00123 0.00122 2.09732 A57 2.09185 0.00000 0.00000 0.00241 0.00241 2.09426 A58 2.09278 0.00000 0.00000 -0.00311 -0.00311 2.08967 A59 2.09856 0.00000 0.00000 0.00068 0.00068 2.09924 A60 2.08781 0.00000 0.00000 0.00022 0.00022 2.08803 A61 2.09581 0.00000 0.00000 -0.00116 -0.00117 2.09465 A62 2.09956 0.00000 0.00000 0.00093 0.00093 2.10048 A63 2.10635 0.00000 0.00000 -0.00106 -0.00107 2.10529 A64 2.08530 0.00000 0.00000 0.00007 0.00006 2.08536 A65 2.09151 0.00000 0.00000 0.00095 0.00094 2.09245 A66 2.09929 0.00000 0.00000 0.00761 0.00756 2.10685 A67 2.13974 0.00000 0.00000 -0.00477 -0.00483 2.13491 A68 2.04374 0.00000 0.00000 -0.00237 -0.00239 2.04135 A69 2.09302 0.00000 0.00000 -0.00067 -0.00067 2.09236 A70 2.08889 0.00000 0.00000 -0.00081 -0.00082 2.08806 A71 2.10127 0.00000 0.00000 0.00151 0.00149 2.10276 A72 2.06882 0.00000 0.00000 -0.00141 -0.00141 2.06742 A73 2.07605 0.00000 0.00000 -0.00226 -0.00226 2.07379 A74 2.13831 0.00000 0.00000 0.00367 0.00367 2.14198 A75 2.06195 0.00000 0.00000 -0.00240 -0.00241 2.05954 A76 2.10266 0.00000 0.00000 0.00017 0.00018 2.10283 A77 2.11857 0.00000 0.00000 0.00223 0.00223 2.12081 A78 2.08166 0.00000 0.00000 0.00004 0.00003 2.08169 A79 2.11823 0.00000 0.00000 0.00439 0.00439 2.12261 A80 2.08330 0.00000 0.00000 -0.00442 -0.00442 2.07888 A81 2.08373 0.00000 0.00000 -0.00154 -0.00156 2.08218 A82 2.05172 0.00000 0.00000 -0.00026 -0.00028 2.05145 A83 2.14768 0.00000 0.00000 0.00174 0.00174 2.14943 A84 3.14157 0.00000 0.00000 0.00241 0.00241 3.14398 A85 3.14182 0.00000 0.00000 -0.00197 -0.00197 3.13985 D1 0.00028 0.00000 0.00000 0.00853 0.00855 0.00883 D2 3.12756 0.00000 0.00000 0.02526 0.02529 -3.13033 D3 0.00806 0.00000 0.00000 -0.00509 -0.00509 0.00296 D4 -3.11316 0.00000 0.00000 0.00351 0.00357 -3.10960 D5 1.26610 0.00000 0.00000 -0.00505 -0.00502 1.26108 D6 -0.84720 0.00000 0.00000 -0.00620 -0.00623 -0.85344 D7 -2.94833 0.00000 0.00000 -0.00611 -0.00610 -2.95443 D8 0.00503 0.00000 0.00000 -0.02719 -0.02722 -0.02219 D9 3.08676 0.00000 0.00000 -0.00972 -0.00985 3.07691 D10 -0.00601 0.00000 0.00000 0.03692 0.03692 0.03091 D11 -3.13995 0.00000 0.00000 0.00913 0.00908 -3.13086 D12 -3.08142 0.00000 0.00000 0.01825 0.01818 -3.06324 D13 0.06783 0.00000 0.00000 -0.00955 -0.00966 0.05817 D14 -1.58159 0.00000 0.00000 -0.02359 -0.02362 -1.60521 D15 2.56000 0.00000 0.00000 -0.03025 -0.03024 2.52976 D16 0.51637 0.00000 0.00000 -0.02266 -0.02259 0.49378 D17 1.48718 0.00000 0.00000 -0.00269 -0.00275 1.48443 D18 -0.65441 0.00000 0.00000 -0.00935 -0.00937 -0.66378 D19 -2.69803 0.00000 0.00000 -0.00176 -0.00172 -2.69976 D20 -0.00261 0.00000 0.00000 0.00966 0.00964 0.00703 D21 3.13199 0.00000 0.00000 0.01357 0.01356 -3.13764 D22 -0.00082 0.00000 0.00000 0.01145 0.01145 0.01063 D23 -3.13529 0.00000 0.00000 0.00748 0.00747 -3.12782 D24 0.00406 0.00000 0.00000 -0.02851 -0.02849 -0.02444 D25 3.13763 0.00000 0.00000 0.00063 0.00048 3.13811 D26 -0.00855 0.00000 0.00000 -0.00948 -0.00949 -0.01804 D27 -3.13579 0.00000 0.00000 -0.02633 -0.02627 3.12112 D28 0.01517 0.00000 0.00000 0.00554 0.00557 0.02074 D29 -3.13626 0.00000 0.00000 -0.00110 -0.00107 -3.13733 D30 0.95378 0.00000 0.00000 -0.06375 -0.06376 0.89002 D31 3.07583 0.00000 0.00000 -0.07211 -0.07213 3.00370 D32 -1.09102 0.00000 0.00000 -0.06828 -0.06830 -1.15933 D33 3.07768 0.00000 0.00000 -0.05103 -0.05103 3.02665 D34 -1.08345 0.00000 0.00000 -0.05939 -0.05940 -1.14286 D35 1.03288 0.00000 0.00000 -0.05557 -0.05557 0.97730 D36 -1.11037 0.00000 0.00000 -0.05109 -0.05106 -1.16144 D37 1.01168 0.00000 0.00000 -0.05946 -0.05944 0.95224 D38 3.12801 0.00000 0.00000 -0.05563 -0.05561 3.07240 D39 -1.04274 0.00000 0.00000 -0.00095 -0.00095 -1.04369 D40 1.08906 0.00000 0.00000 0.00155 0.00153 1.09059 D41 -3.13098 0.00000 0.00000 0.00402 0.00402 -3.12696 D42 3.12802 0.00000 0.00000 0.00579 0.00580 3.13382 D43 -1.02336 0.00000 0.00000 0.00828 0.00828 -1.01508 D44 1.03978 0.00000 0.00000 0.01076 0.01077 1.05055 D45 1.02343 0.00000 0.00000 0.00303 0.00303 1.02646 D46 -3.12795 0.00000 0.00000 0.00552 0.00551 -3.12244 D47 -1.06481 0.00000 0.00000 0.00800 0.00801 -1.05681 D48 -0.02860 0.00000 0.00000 0.01085 0.01086 -0.01773 D49 -3.13841 0.00000 0.00000 -0.00718 -0.00719 3.13759 D50 2.04360 0.00000 0.00000 0.00752 0.00754 2.05114 D51 -1.06621 0.00000 0.00000 -0.01051 -0.01051 -1.07673 D52 -2.13092 0.00000 0.00000 0.01611 0.01612 -2.11481 D53 1.04245 0.00000 0.00000 -0.00192 -0.00193 1.04051 D54 1.00724 0.00000 0.00000 -0.00006 -0.00007 1.00717 D55 3.10365 0.00000 0.00000 0.00447 0.00446 3.10811 D56 -1.08913 0.00000 0.00000 0.00352 0.00351 -1.08562 D57 -1.13136 0.00000 0.00000 -0.00425 -0.00425 -1.13561 D58 0.96505 0.00000 0.00000 0.00028 0.00028 0.96533 D59 3.05546 0.00000 0.00000 -0.00067 -0.00067 3.05479 D60 3.08521 0.00000 0.00000 -0.00099 -0.00099 3.08422 D61 -1.10157 0.00000 0.00000 0.00354 0.00354 -1.09802 D62 0.98884 0.00000 0.00000 0.00259 0.00259 0.99144 D63 2.36968 0.00000 0.00000 -0.01297 -0.01299 2.35669 D64 -0.78759 0.00000 0.00000 0.00534 0.00534 -0.78224 D65 -1.76451 0.00000 0.00000 -0.01450 -0.01451 -1.77902 D66 1.36141 0.00000 0.00000 0.00381 0.00383 1.36524 D67 0.30965 0.00000 0.00000 -0.01874 -0.01874 0.29090 D68 -2.84762 0.00000 0.00000 -0.00042 -0.00041 -2.84803 D69 -0.01466 0.00000 0.00000 0.00098 0.00098 -0.01368 D70 3.13761 0.00000 0.00000 0.00818 0.00818 -3.13739 D71 3.10451 0.00000 0.00000 -0.00830 -0.00828 3.09622 D72 -0.02641 0.00000 0.00000 -0.00110 -0.00107 -0.02748 D73 2.83190 0.00000 0.00000 0.03782 0.03781 2.86971 D74 -0.30744 0.00000 0.00000 0.03109 0.03108 -0.27636 D75 -0.32086 0.00000 0.00000 0.03032 0.03032 -0.29054 D76 2.82299 0.00000 0.00000 0.02359 0.02359 2.84658 D77 3.13268 0.00000 0.00000 -0.01085 -0.01086 3.12183 D78 -0.02738 0.00000 0.00000 0.00187 0.00188 -0.02550 D79 -0.01115 0.00000 0.00000 -0.00416 -0.00417 -0.01531 D80 3.11197 0.00000 0.00000 0.00856 0.00857 3.12055 D81 -3.13633 0.00000 0.00000 0.01000 0.01001 -3.12632 D82 -0.00131 0.00000 0.00000 0.00233 0.00233 0.00102 D83 0.00747 0.00000 0.00000 0.00341 0.00341 0.01088 D84 -3.14070 0.00000 0.00000 -0.00427 -0.00427 3.13822 D85 0.00728 0.00000 0.00000 0.00212 0.00212 0.00939 D86 3.13922 0.00000 0.00000 0.00517 0.00516 -3.13880 D87 -3.11609 0.00000 0.00000 -0.01048 -0.01047 -3.12656 D88 0.01586 0.00000 0.00000 -0.00743 -0.00742 0.00843 D89 3.13789 0.00000 0.00000 -0.00317 -0.00317 3.13472 D90 0.00034 0.00000 0.00000 0.00071 0.00071 0.00105 D91 0.00593 0.00000 0.00000 -0.00621 -0.00621 -0.00028 D92 -3.13162 0.00000 0.00000 -0.00233 -0.00233 -3.13395 D93 -3.14150 0.00000 0.00000 0.00242 0.00242 -3.13909 D94 0.00330 0.00000 0.00000 0.00714 0.00714 0.01043 D95 -0.00395 0.00000 0.00000 -0.00145 -0.00145 -0.00540 D96 3.14085 0.00000 0.00000 0.00328 0.00328 -3.13906 D97 -0.00001 0.00000 0.00000 -0.00063 -0.00063 -0.00065 D98 -3.13501 0.00000 0.00000 0.00707 0.00708 -3.12793 D99 3.13837 0.00000 0.00000 -0.00537 -0.00538 3.13299 D100 0.00337 0.00000 0.00000 0.00234 0.00233 0.00571 D101 -3.10973 0.00000 0.00000 -0.01835 -0.01840 -3.12813 D102 0.02731 0.00000 0.00000 -0.00977 -0.00981 0.01750 D103 0.00179 0.00000 0.00000 -0.00135 -0.00134 0.00045 D104 3.13883 0.00000 0.00000 0.00724 0.00725 -3.13711 D105 -0.02203 0.00000 0.00000 0.02021 0.02015 -0.00188 D106 3.10883 0.00000 0.00000 0.01276 0.01270 3.12153 D107 -3.13280 0.00000 0.00000 0.00254 0.00257 -3.13024 D108 -0.00194 0.00000 0.00000 -0.00490 -0.00489 -0.00682 D109 3.13912 0.00000 0.00000 0.00699 0.00699 -3.13708 D110 -0.00048 0.00000 0.00000 0.00500 0.00500 0.00452 D111 0.00211 0.00000 0.00000 -0.00165 -0.00167 0.00044 D112 -3.13748 0.00000 0.00000 -0.00364 -0.00366 -3.14115 D113 -3.14039 0.00000 0.00000 -0.00439 -0.00439 3.13840 D114 0.00069 0.00000 0.00000 -0.00650 -0.00650 -0.00581 D115 -0.00081 0.00000 0.00000 -0.00240 -0.00239 -0.00320 D116 3.14028 0.00000 0.00000 -0.00451 -0.00450 3.13578 D117 0.00070 0.00000 0.00000 -0.00373 -0.00372 -0.00302 D118 3.14116 0.00000 0.00000 0.00009 0.00009 3.14125 D119 -3.14038 0.00000 0.00000 -0.00159 -0.00159 3.14122 D120 0.00007 0.00000 0.00000 0.00222 0.00222 0.00230 D121 3.13174 0.00000 0.00000 0.00022 0.00019 3.13193 D122 0.00069 0.00000 0.00000 0.00754 0.00753 0.00822 D123 -0.00874 0.00000 0.00000 -0.00352 -0.00353 -0.01227 D124 -3.13979 0.00000 0.00000 0.00380 0.00381 -3.13598 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.379941 0.000006 NO RMS Displacement 0.071198 0.000004 NO Predicted change in Energy=-7.361801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002332 7.898884 6.659153 2 9 0 -2.032524 10.811611 2.837853 3 9 0 2.353441 9.490255 -0.057292 4 8 0 1.068007 8.406099 4.458508 5 7 0 1.131743 11.116241 5.125636 6 7 0 2.100758 10.818669 6.021770 7 7 0 2.816455 12.404948 4.577703 8 7 0 -0.515393 7.356165 6.468871 9 7 0 3.817575 4.358312 11.973327 10 6 0 3.085848 11.610995 5.647553 11 6 0 1.566277 12.074804 4.291661 12 6 0 -0.122242 10.397515 5.129761 13 6 0 -0.076662 9.176472 4.175411 14 6 0 -1.367544 8.306260 4.349646 15 6 0 -1.350158 7.097787 3.407341 16 6 0 -1.506235 7.839467 5.777858 17 6 0 -2.209544 7.242688 8.033126 18 6 0 -0.889649 7.024764 7.755478 19 6 0 3.017619 4.810928 11.265831 20 6 0 0.117263 6.467358 8.675130 21 6 0 -0.112811 6.417379 10.055278 22 6 0 0.830499 5.869882 10.910719 23 6 0 2.030580 5.372196 10.387857 24 6 0 2.277550 5.427894 9.010483 25 6 0 1.324610 5.972841 8.165036 26 6 0 0.044745 9.669754 2.731592 27 6 0 1.162905 9.351303 1.961866 28 6 0 1.262384 9.820010 0.662802 29 6 0 0.289269 10.611205 0.075830 30 6 0 -0.830342 10.937706 0.832329 31 6 0 -0.933297 10.462900 2.129127 32 1 0 4.032948 11.617919 6.167898 33 1 0 0.961748 12.484911 3.494267 34 1 0 0.896112 7.960627 5.310039 35 1 0 -2.231772 8.926978 4.109030 36 1 0 -2.748722 7.030580 8.944719 37 1 0 -1.031302 6.811831 10.474256 38 1 0 0.644275 5.832337 11.977456 39 1 0 3.206856 5.039300 8.610113 40 1 0 1.506021 6.006433 7.097292 41 1 0 1.945208 8.735749 2.384297 42 1 0 0.406905 10.962424 -0.941883 43 1 0 -1.626895 11.553246 0.431548 44 1 0 -0.932930 11.072286 4.857465 45 1 0 -0.278838 10.073386 6.157900 46 1 0 -0.460944 6.489129 3.588668 47 1 0 -2.238082 6.482148 3.562747 48 1 0 -1.338746 7.430430 2.366905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901718 0.000000 3 F 8.736555 5.418905 0.000000 4 O 4.654864 4.245739 4.818732 0.000000 5 N 5.458355 3.916546 5.567685 2.791772 0.000000 6 N 5.913791 5.217413 6.227642 3.054646 1.352995 7 N 7.648224 5.392438 5.494815 4.366014 2.190719 8 N 2.552570 5.236992 7.441462 2.766058 4.319203 9 N 9.342763 12.622425 13.161167 8.967564 9.988702 10 C 7.202016 5.893315 6.130189 3.969493 2.082235 11 C 6.626878 4.081738 5.119855 3.706145 1.342824 12 C 4.108177 3.012224 5.818732 2.415163 1.445359 13 C 4.044842 2.878912 4.890770 1.408505 2.475050 14 C 2.858725 3.000749 5.888011 2.440026 3.839868 15 C 3.734396 3.818694 5.607515 2.943493 5.025967 16 C 1.737388 4.213579 7.188267 2.947623 4.256944 17 C 1.716656 6.305506 9.556529 4.987360 5.884056 18 C 2.535635 6.311054 8.811110 4.075600 5.267094 19 C 8.185155 11.512729 12.269895 7.941403 9.000860 20 C 3.980616 7.587353 9.507554 4.737355 5.936345 21 C 4.698708 8.665206 10.853065 6.055837 6.923120 22 C 6.073159 9.888819 11.650052 6.936846 7.815511 23 C 6.754080 10.153748 11.232265 6.729657 7.841742 24 C 6.285834 9.255404 9.936452 5.572538 6.982994 25 C 4.969885 7.941217 9.002076 4.441277 5.977434 26 C 5.276968 2.372799 3.624938 2.371946 3.000889 27 C 6.443851 3.620859 2.348123 2.671261 3.622901 28 C 7.604916 4.070692 1.348214 4.055159 4.649104 29 C 7.844200 3.613815 2.352670 4.967574 5.144450 30 C 6.921261 2.341638 3.608741 4.812685 4.723784 31 C 5.601447 1.353584 4.065602 3.696169 3.697339 32 H 7.972937 6.966296 6.789748 4.693472 3.123296 33 H 6.838280 3.492345 4.849572 4.192584 2.136240 34 H 4.125747 4.776685 5.768172 0.976267 3.169767 35 H 2.855498 2.281979 6.220908 3.358867 4.139999 36 H 2.458064 7.218236 10.635707 6.048599 6.807057 37 H 4.429634 8.678440 11.381737 6.567953 7.198225 38 H 6.771464 10.746663 12.693966 7.958542 8.666297 39 H 7.108972 9.699982 9.780757 5.757242 7.305948 40 H 4.909031 7.331702 8.002699 3.593526 5.489777 41 H 6.591880 4.509686 2.587912 2.276072 3.720673 42 H 8.876031 4.501107 2.595918 6.011329 6.112597 43 H 7.350459 2.550463 4.509764 5.777841 5.462190 44 H 4.195114 2.314279 6.120285 3.357301 2.082481 45 H 3.520957 3.826630 6.774772 2.735282 2.035400 46 H 4.227758 4.660197 5.497321 2.601746 5.129238 47 H 3.489835 4.394540 6.575369 3.928638 5.939122 48 H 4.627133 3.483605 4.873588 3.334545 5.224855 6 7 8 9 10 6 N 0.000000 7 N 2.261379 0.000000 8 N 4.362692 6.337818 0.000000 9 N 8.950123 10.974782 7.619762 0.000000 10 C 1.318416 1.359233 5.634455 9.651541 0.000000 11 C 2.203820 1.324296 5.598138 11.118479 2.088698 12 C 2.432032 3.601457 3.346280 9.941254 3.468787 13 C 3.293480 4.353736 2.960737 9.959279 4.253889 14 C 4.597534 5.861493 2.473855 10.029570 5.695484 15 C 5.708680 6.848092 3.183797 10.372382 6.713103 16 C 4.684607 6.400753 1.301095 8.879483 5.943790 17 C 5.950789 7.990590 2.308661 7.756995 7.267341 18 C 5.132445 7.264973 1.380308 6.859896 6.425063 19 C 8.027063 10.121297 6.478520 1.159889 8.821032 20 C 5.468864 7.702566 2.461262 5.386881 6.666012 21 C 6.367136 8.627596 3.729035 4.833901 7.525497 22 C 7.071482 9.314408 4.873446 3.512350 8.108507 23 C 6.980809 9.156150 5.077062 2.595193 7.906116 24 C 6.166370 8.283673 4.240113 3.506298 7.084729 25 C 5.355188 7.514423 2.859401 4.829560 6.420939 26 C 4.046290 4.309499 4.430993 11.307313 4.638917 27 C 4.417641 4.347594 5.206760 11.498112 4.731618 28 C 5.515318 4.942013 6.552974 12.817454 5.601821 29 C 6.219224 5.465441 7.218985 13.895972 6.313837 30 C 5.961193 5.429526 6.685599 13.748214 6.243096 31 C 4.948205 4.881364 5.353487 12.519786 5.463605 32 H 2.096071 2.151277 6.240236 9.297918 1.080650 33 H 3.234498 2.149457 6.110176 12.086845 3.148360 34 H 3.182159 4.896531 1.923698 8.118561 4.270134 35 H 5.099793 6.148213 3.313949 10.923117 6.152080 36 H 6.812540 8.884022 3.350161 7.709069 8.117494 37 H 6.759377 8.992081 4.074993 5.637249 7.954870 38 H 7.902850 10.132814 5.831929 3.498942 8.911893 39 H 6.428380 8.406278 4.879336 3.485388 7.209617 40 H 4.966697 7.000469 2.510539 5.642278 6.000726 41 H 4.194516 4.362697 4.964026 10.705943 4.496326 42 H 7.168143 6.192951 8.293071 14.901329 7.142692 43 H 6.759112 6.136722 7.436410 14.649983 7.029936 44 H 3.259324 3.989003 4.071918 10.875672 4.130984 45 H 2.497289 4.184978 2.745168 9.124794 3.734408 46 H 5.588132 6.834943 3.008370 9.651353 6.561422 47 H 6.608914 7.852264 3.489573 10.579202 7.680868 48 H 6.055443 6.848295 4.184441 11.327351 6.914970 11 12 13 14 15 11 C 0.000000 12 C 2.523253 0.000000 13 C 3.333630 1.550421 0.000000 14 C 4.776253 2.555915 1.566526 0.000000 15 C 5.835950 3.919529 2.555906 1.532530 0.000000 16 C 5.439411 2.979778 2.529644 1.508947 2.488735 17 C 7.183643 4.768573 4.813592 3.925325 4.707168 18 C 6.597917 4.342667 4.255312 3.670192 4.373065 19 C 10.173953 8.872431 8.882939 8.903966 9.277018 20 C 7.263463 5.298409 5.255890 4.929100 5.504577 21 C 8.248944 6.332637 6.495132 6.139745 6.796253 22 C 9.102437 7.404502 7.557834 7.335872 7.909722 23 C 9.072162 7.585252 7.583368 7.524359 7.945732 24 C 8.182579 6.746565 6.555309 6.579902 6.880699 25 C 7.231555 5.557339 5.305085 5.220129 5.572751 26 C 3.245480 2.511719 1.530581 2.543968 3.002899 27 C 3.606676 3.575153 2.543005 3.632737 3.671950 28 C 4.283114 4.712156 3.813870 4.775016 4.665658 29 C 4.641778 5.075157 4.358776 5.130624 5.111829 30 C 4.359330 4.388751 3.853073 4.425451 4.652512 31 C 3.677317 3.109001 2.564370 3.125758 3.623752 32 H 3.132647 4.453394 5.178761 6.590784 7.551827 33 H 1.081425 2.864803 3.533839 4.859876 5.862898 34 H 4.290998 2.647256 1.926642 2.483134 3.067651 35 H 4.936328 2.766674 2.170519 1.090906 2.148383 36 H 8.106439 5.726129 5.872908 4.964847 5.711659 37 H 8.524715 6.499780 6.795463 6.313258 7.079882 38 H 9.944342 8.265551 8.519091 8.267479 8.889658 39 H 8.416581 7.204596 6.896685 7.053350 7.216134 40 H 6.685830 5.079766 4.592540 4.593054 4.792134 41 H 3.864055 3.817511 2.736839 3.875743 3.819551 42 H 5.474625 6.120782 5.441522 6.180951 6.077700 43 H 5.036750 5.066843 4.697743 5.095260 5.364982 44 H 2.751584 1.089347 2.189178 2.845640 4.251303 45 H 3.300450 1.089335 2.185312 2.752780 4.191359 46 H 5.983610 4.214874 2.777365 2.168635 1.092724 47 H 6.803108 4.718306 3.508059 2.168971 1.091592 48 H 5.806381 4.232829 2.812866 2.167757 1.092377 16 17 18 19 20 16 C 0.000000 17 C 2.436600 0.000000 18 C 2.225960 1.366273 0.000000 19 C 7.730145 6.609619 5.700034 0.000000 20 C 3.593413 2.535220 1.473205 4.227002 0.000000 21 C 4.718081 3.027627 2.502294 3.720982 1.400086 22 C 5.973764 4.405338 3.774680 2.455806 2.421475 23 C 6.312573 5.198284 4.264755 1.435307 2.791701 24 C 5.530152 4.937886 3.762471 2.452538 2.420700 25 C 4.146878 3.757680 2.485402 3.719038 1.400867 26 C 3.877529 6.251298 5.753998 10.260575 6.751758 27 C 4.896096 7.258089 6.572039 10.517543 7.380949 28 C 6.144233 8.545089 7.921534 11.857317 8.760649 29 C 6.589347 8.994973 8.557418 12.895861 9.547200 30 C 5.874877 8.210167 7.952649 12.696542 9.076976 31 C 4.530330 6.845127 6.593823 11.447002 7.740684 32 H 6.716501 7.847957 6.917329 8.564749 6.938810 33 H 5.734621 7.624909 7.169295 11.113677 7.985326 34 H 2.450471 4.192343 3.169378 7.063487 3.763017 35 H 2.119923 4.270346 4.326234 9.783546 5.693590 36 H 3.496723 1.080141 2.206916 6.600386 2.933218 37 H 4.830916 2.744633 2.730780 4.585189 2.162110 38 H 6.862090 5.068641 4.647570 2.680008 3.403873 39 H 6.170562 5.875817 4.631827 2.672228 3.404285 40 H 3.764918 4.026107 2.685041 4.592480 2.151900 41 H 4.922605 7.169412 6.309792 9.769131 6.932644 42 H 7.652966 10.061462 9.634849 13.917076 10.619626 43 H 6.510741 8.758103 8.642374 13.579840 9.842001 44 H 3.409827 5.136183 4.978231 9.791761 6.073124 45 H 2.577078 3.906015 3.495632 8.040587 4.415516 46 H 2.776437 4.835148 4.222914 8.593927 5.119267 47 H 2.699006 4.534702 4.437533 9.473799 5.628883 48 H 3.439471 5.735817 5.422451 10.248442 6.545316 21 22 23 24 25 21 C 0.000000 22 C 1.386133 0.000000 23 C 2.407725 1.400454 0.000000 24 C 2.790072 2.429035 1.400448 0.000000 25 C 2.415948 2.791688 2.408339 1.385584 0.000000 26 C 8.014932 9.052875 9.001718 7.899574 6.695337 27 C 8.702797 9.607952 9.358604 8.143621 7.065371 28 C 10.084030 10.991353 10.721467 9.487098 8.431376 29 C 10.832323 11.839253 11.696892 10.518936 9.381984 30 C 10.296164 11.402420 11.422254 10.339208 9.113852 31 C 8.936627 10.065940 10.144281 9.111195 7.854360 32 H 7.703548 8.111101 7.799140 7.034069 6.571952 33 H 9.000916 9.938792 9.962665 9.053257 8.022145 34 H 5.090858 5.978557 5.811302 4.692163 3.505127 35 H 6.793081 8.061409 8.380202 7.523418 6.150282 36 H 2.925301 4.245374 5.260667 5.276016 4.280041 37 H 1.083864 2.131682 3.384544 3.873812 3.403927 38 H 2.147143 1.083521 2.158796 3.410879 3.875196 39 H 3.873989 3.410239 2.157502 1.083933 2.147660 40 H 3.396936 3.875204 3.391937 2.142490 1.083567 41 H 8.273707 9.063975 8.682036 7.413413 6.437061 42 H 11.910713 12.907269 12.737738 11.540361 10.424687 43 H 11.012982 12.171789 12.276424 11.241119 9.982943 44 H 7.025526 8.174140 8.476948 7.708041 6.483891 45 H 5.346355 6.441224 6.732543 6.021042 4.838813 46 H 6.476371 7.460813 7.326950 6.166170 4.939423 47 H 6.831832 7.986473 8.126228 7.154035 5.842366 48 H 7.851131 8.951965 8.940042 7.824632 6.544949 26 27 28 29 30 26 C 0.000000 27 C 1.394335 0.000000 28 C 2.405226 1.384612 0.000000 29 C 2.828285 2.430582 1.384730 0.000000 30 C 2.445543 2.786676 2.378546 1.390116 0.000000 31 C 1.395926 2.378589 2.717431 2.394305 1.384820 32 H 5.613315 5.573634 6.419858 7.220934 7.251384 33 H 3.057397 3.494026 3.899907 3.955846 3.562491 34 H 3.208477 3.635301 5.018791 5.898370 5.647435 35 H 2.762531 4.039083 4.988298 5.045688 4.091919 36 H 7.305589 8.333475 9.615614 10.035310 9.206339 37 H 8.323127 9.150095 10.515453 11.149279 10.489518 38 H 10.028520 10.628459 12.012702 12.830134 12.347192 39 H 8.123857 8.183538 9.476070 10.601530 10.563337 40 H 5.883416 6.138280 7.483675 8.484418 8.308177 41 H 2.145866 1.081366 2.146023 3.404187 3.867932 42 H 3.911084 3.405732 2.147550 1.083020 2.163150 43 H 3.410590 3.869549 3.377205 2.164639 1.083518 44 H 2.728054 3.967216 4.897223 4.956854 4.028692 45 H 3.465141 4.495189 5.712763 6.132175 5.423367 46 H 3.332668 3.670887 4.756608 5.467574 5.246303 47 H 4.007862 4.728804 5.639527 5.966173 5.411924 48 H 2.657371 3.179948 3.921726 4.244619 3.861915 31 32 33 34 35 31 C 0.000000 32 H 6.504562 0.000000 33 H 3.089229 4.163202 0.000000 34 H 4.441430 4.894021 4.875498 0.000000 35 H 2.822251 7.122276 4.820310 3.487107 0.000000 36 H 7.844034 8.645545 8.557145 5.230746 5.219909 37 H 9.109395 8.203037 9.212835 5.630612 6.814036 38 H 10.996383 8.871698 10.785269 7.003392 8.930879 39 H 9.410604 7.065767 9.308572 4.976362 8.059309 40 H 7.105845 6.223979 7.432947 2.717561 5.606282 41 H 3.366594 5.194343 4.031805 3.203339 4.523100 42 H 3.387738 8.007924 4.722843 6.952455 6.051229 43 H 2.133473 8.058767 4.116956 6.562937 4.559280 44 H 2.795564 5.164775 2.728301 3.637669 2.617153 45 H 4.100127 4.580085 3.801242 2.561859 3.053862 46 H 4.259604 7.290540 6.162984 2.640080 3.057731 47 H 4.427654 8.514034 6.802703 3.880993 2.505127 48 H 3.068681 7.799853 5.666657 3.733327 2.464173 36 37 38 39 40 36 H 0.000000 37 H 2.310166 0.000000 38 H 4.705924 2.454909 0.000000 39 H 6.288566 4.957709 4.305198 0.000000 40 H 4.750232 4.300066 4.958722 2.473219 0.000000 41 H 8.244981 8.832242 10.106975 7.349576 5.463915 42 H 11.097850 12.232093 13.902643 11.582908 9.507799 43 H 9.705003 11.121678 13.084152 11.518922 9.220328 44 H 6.028111 7.050495 8.979917 8.222962 6.052122 45 H 4.808883 5.462131 7.259881 6.595864 4.539635 46 H 5.849306 6.916702 8.486734 6.385113 4.051220 47 H 5.433889 7.023814 8.918384 7.563403 5.170843 48 H 6.739105 8.136727 9.942282 8.084407 5.700616 41 42 43 44 45 41 H 0.000000 42 H 4.288115 0.000000 43 H 4.950903 2.524227 0.000000 44 H 4.456416 5.953122 4.505736 0.000000 45 H 4.579927 7.188014 6.066164 1.765437 0.000000 46 H 3.505335 6.425685 6.080471 4.778906 4.413730 47 H 4.895649 6.881899 5.991160 4.944601 4.844631 48 H 3.533909 5.144936 4.563579 4.430653 4.741335 46 47 48 46 H 0.000000 47 H 1.777341 0.000000 48 H 1.774623 1.771463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324060 0.0735362 0.0657063 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7749109851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.7325414804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.018646 -0.005674 0.006238 Rot= 1.000000 0.000120 -0.000602 0.000049 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= 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 2.47D-15 for 2864 884. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2789 372. Error on total polarization charges = 0.01052 SCF Done: E(RwB97XD) = -1794.99724052 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000108433 0.001227915 -0.001550790 2 9 -0.000750110 -0.000097804 0.000011192 3 9 -0.001657114 0.000666010 0.001313309 4 8 -0.001791011 0.000824468 -0.000990433 5 7 -0.001255847 0.004244999 0.002959364 6 7 -0.000457227 -0.002064358 -0.002108973 7 7 -0.003009598 0.001617333 0.001637154 8 7 0.000937309 0.000464228 0.001869852 9 7 -0.000021257 -0.000055579 0.000066069 10 6 0.001834542 0.000571688 -0.000179486 11 6 0.003718549 -0.002207196 -0.003520271 12 6 -0.000839044 0.000272350 0.001316945 13 6 0.001014176 -0.002505362 0.000328137 14 6 -0.000254547 0.000298839 0.000822343 15 6 0.000716081 -0.000781959 -0.001034024 16 6 -0.001352835 0.001457186 -0.000401001 17 6 0.001465205 -0.000623032 -0.001058930 18 6 0.000202454 -0.000796856 -0.000259110 19 6 -0.000182104 -0.000012584 0.000105120 20 6 0.000864307 -0.000414957 -0.000030122 21 6 0.000541843 -0.001047025 0.000445582 22 6 0.000642615 -0.000067546 -0.001121134 23 6 0.000000042 0.000547162 -0.000517497 24 6 -0.000224276 -0.000219616 0.001043728 25 6 -0.000766226 -0.000159289 0.000480831 26 6 -0.000896335 -0.001227388 0.000756337 27 6 -0.000905665 -0.000651974 0.001417898 28 6 0.002568591 -0.000570373 -0.001876650 29 6 -0.000071862 0.000001816 0.000486349 30 6 -0.000576164 -0.000273126 0.000650504 31 6 0.001563542 0.000581858 0.000590293 32 1 0.000208588 0.000310861 0.000101365 33 1 -0.000135026 -0.000770224 0.000688058 34 1 0.000427374 0.000739968 -0.001527474 35 1 -0.000473879 0.000938278 0.000019190 36 1 -0.000397990 0.000403429 -0.000588666 37 1 -0.000173244 0.000502804 -0.000031776 38 1 0.000077885 0.000028804 0.000220356 39 1 0.000090197 0.000146864 -0.000041341 40 1 0.000063287 0.000119628 0.000140158 41 1 0.000351602 -0.000175233 0.000151890 42 1 -0.000098528 -0.000050931 -0.000073850 43 1 0.000293085 0.000015259 -0.000316920 44 1 0.000205488 0.000893707 -0.000575678 45 1 -0.000468345 -0.001430687 0.000321782 46 1 -0.000501116 0.000173576 0.000014292 47 1 -0.000299776 -0.000362526 -0.000018168 48 1 -0.000119202 -0.000483406 -0.000135803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244999 RMS 0.001072282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003523535 RMS 0.000756230 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 DE= 5.17D-04 DEPred=-7.36D-08 R=-7.02D+03 Trust test=-7.02D+03 RLast= 2.24D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00089 0.00191 0.00240 0.00441 Eigenvalues --- 0.00614 0.00741 0.00942 0.01166 0.01372 Eigenvalues --- 0.01612 0.01761 0.01844 0.01933 0.01960 Eigenvalues --- 0.02038 0.02150 0.02164 0.02183 0.02196 Eigenvalues --- 0.02208 0.02210 0.02238 0.02250 0.02268 Eigenvalues --- 0.02274 0.02292 0.02298 0.02412 0.02488 Eigenvalues --- 0.02537 0.02918 0.03763 0.04296 0.04367 Eigenvalues --- 0.04838 0.05024 0.05297 0.05522 0.05574 Eigenvalues --- 0.05879 0.06136 0.06467 0.06762 0.07476 Eigenvalues --- 0.08143 0.08379 0.09126 0.10116 0.11450 Eigenvalues --- 0.13150 0.14108 0.14645 0.15056 0.15749 Eigenvalues --- 0.15860 0.15958 0.15986 0.15989 0.15996 Eigenvalues --- 0.16020 0.16037 0.16138 0.17040 0.17424 Eigenvalues --- 0.18832 0.19173 0.19744 0.21267 0.21694 Eigenvalues --- 0.22036 0.22173 0.22594 0.22897 0.23330 Eigenvalues --- 0.23959 0.24366 0.24704 0.24935 0.24966 Eigenvalues --- 0.25215 0.25309 0.25982 0.26547 0.27640 Eigenvalues --- 0.28051 0.28748 0.29156 0.30156 0.31638 Eigenvalues --- 0.32664 0.33189 0.33863 0.34329 0.34390 Eigenvalues --- 0.34576 0.34617 0.34841 0.35212 0.35324 Eigenvalues --- 0.35477 0.35500 0.35559 0.35577 0.35645 Eigenvalues --- 0.35705 0.36005 0.36228 0.36352 0.37340 Eigenvalues --- 0.37903 0.39656 0.40205 0.41582 0.42519 Eigenvalues --- 0.42752 0.43471 0.44323 0.45634 0.45905 Eigenvalues --- 0.46337 0.46484 0.46926 0.47205 0.48004 Eigenvalues --- 0.48125 0.49314 0.49556 0.50785 0.51717 Eigenvalues --- 0.52373 0.53668 0.55674 0.58677 0.60570 Eigenvalues --- 0.63647 0.67876 1.26106 Eigenvalue 1 is 1.08D-06 Eigenvector: D6 D7 D5 D19 D18 1 0.41772 0.41036 0.40870 0.28307 0.27019 D17 D16 D15 D14 D31 1 0.26218 0.17672 0.16385 0.15584 0.09514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 RFO step: Lambda=-3.36295424D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00007 0.99993 Iteration 1 RMS(Cart)= 0.07060783 RMS(Int)= 0.00115294 Iteration 2 RMS(Cart)= 0.00204213 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000014 Iteration 4 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 3.28319 -0.00199 -0.00795 0.00005 -0.00790 3.27528 R2 3.24401 0.00076 0.00248 0.00002 0.00250 3.24651 R3 2.55790 0.00059 0.00182 0.00002 0.00184 2.55975 R4 2.54775 -0.00221 -0.00608 -0.00006 -0.00614 2.54161 R5 2.66169 -0.00247 -0.00742 -0.00005 -0.00748 2.65421 R6 1.84488 -0.00175 -0.00364 -0.00005 -0.00370 1.84118 R7 2.55679 -0.00036 -0.00117 0.00001 -0.00116 2.55563 R8 2.53757 0.00020 0.00243 0.00003 0.00247 2.54003 R9 2.73133 0.00164 0.00452 -0.00003 0.00449 2.73582 R10 2.49145 0.00164 0.00312 0.00000 0.00311 2.49456 R11 2.56858 0.00002 0.00039 0.00001 0.00040 2.56897 R12 2.50256 -0.00158 -0.00509 -0.00005 -0.00514 2.49741 R13 2.45871 0.00197 0.00359 -0.00002 0.00357 2.46228 R14 2.60840 -0.00087 -0.00124 0.00000 -0.00124 2.60717 R15 2.19187 0.00005 -0.00002 0.00000 -0.00002 2.19185 R16 2.04213 0.00023 0.00038 0.00000 0.00038 2.04251 R17 2.04360 -0.00072 -0.00180 -0.00001 -0.00180 2.04179 R18 2.92987 0.00152 0.00591 0.00001 0.00592 2.93579 R19 2.05857 0.00054 0.00190 0.00000 0.00190 2.06047 R20 2.05855 0.00080 0.00184 0.00000 0.00184 2.06038 R21 2.96030 -0.00149 -0.00511 0.00000 -0.00511 2.95519 R22 2.89238 -0.00352 -0.00825 0.00001 -0.00824 2.88414 R23 2.89606 0.00186 0.00565 0.00000 0.00565 2.90171 R24 2.85150 -0.00178 -0.00464 0.00000 -0.00464 2.84686 R25 2.06151 0.00091 0.00225 0.00001 0.00225 2.06377 R26 2.06495 -0.00050 -0.00129 0.00000 -0.00129 2.06366 R27 2.06281 0.00045 0.00141 0.00000 0.00141 2.06422 R28 2.06429 -0.00002 -0.00019 0.00000 -0.00019 2.06411 R29 2.58188 0.00011 -0.00052 0.00000 -0.00052 2.58136 R30 2.04117 -0.00038 -0.00068 0.00000 -0.00068 2.04049 R31 2.78395 0.00134 0.00276 0.00000 0.00276 2.78671 R32 2.71234 -0.00001 0.00019 0.00002 0.00021 2.71254 R33 2.64578 0.00002 0.00035 0.00000 0.00035 2.64612 R34 2.64725 -0.00055 -0.00185 0.00000 -0.00185 2.64540 R35 2.61941 -0.00032 -0.00100 -0.00001 -0.00101 2.61840 R36 2.04821 0.00032 0.00099 0.00000 0.00099 2.04920 R37 2.64648 -0.00094 -0.00141 0.00001 -0.00140 2.64507 R38 2.04756 0.00020 0.00064 0.00001 0.00064 2.04820 R39 2.64646 -0.00099 -0.00242 0.00000 -0.00242 2.64404 R40 2.61837 0.00029 0.00100 0.00000 0.00100 2.61937 R41 2.04834 0.00004 0.00009 0.00001 0.00010 2.04843 R42 2.04764 -0.00012 0.00000 0.00000 0.00000 2.04765 R43 2.63491 -0.00076 -0.00109 0.00000 -0.00109 2.63382 R44 2.63792 -0.00085 -0.00196 -0.00001 -0.00197 2.63595 R45 2.61654 0.00013 0.00129 0.00001 0.00130 2.61784 R46 2.04349 0.00041 0.00051 0.00000 0.00051 2.04399 R47 2.61676 0.00012 0.00039 0.00001 0.00040 2.61717 R48 2.62694 0.00030 0.00053 0.00000 0.00052 2.62746 R49 2.04661 0.00004 0.00027 0.00000 0.00027 2.04688 R50 2.61693 -0.00034 -0.00095 0.00000 -0.00095 2.61598 R51 2.04755 -0.00009 -0.00026 0.00000 -0.00026 2.04730 A1 1.56603 -0.00113 -0.00267 -0.00001 -0.00268 1.56335 A2 1.85646 0.00024 0.00396 0.00002 0.00399 1.86044 A3 1.91409 -0.00030 -0.00129 -0.00001 -0.00131 1.91278 A4 2.10611 0.00148 0.00710 -0.00005 0.00704 2.11316 A5 2.26203 -0.00120 -0.00672 0.00006 -0.00666 2.25537 A6 1.78744 0.00005 0.00099 0.00001 0.00100 1.78845 A7 1.78390 0.00039 0.00184 0.00003 0.00186 1.78576 A8 1.95816 0.00003 -0.00055 0.00001 -0.00055 1.95761 A9 2.01126 -0.00076 -0.00240 -0.00002 -0.00241 2.00885 A10 2.12001 0.00061 0.00278 0.00002 0.00280 2.12281 A11 2.15191 0.00015 -0.00040 0.00000 -0.00040 2.15151 A12 1.92762 0.00069 0.00131 0.00000 0.00131 1.92893 A13 2.15048 -0.00109 -0.00610 -0.00001 -0.00611 2.14436 A14 2.20489 0.00044 0.00496 0.00001 0.00498 2.20987 A15 1.94374 0.00172 0.01074 -0.00002 0.01072 1.95447 A16 1.91445 -0.00164 -0.01400 0.00007 -0.01394 1.90051 A17 1.84977 0.00085 0.01069 -0.00002 0.01067 1.86044 A18 1.93462 -0.00016 -0.00320 -0.00003 -0.00323 1.93139 A19 1.92928 -0.00137 -0.01140 0.00000 -0.01140 1.91787 A20 1.88941 0.00060 0.00762 0.00001 0.00762 1.89703 A21 1.90808 0.00100 0.00537 0.00004 0.00541 1.91349 A22 1.92144 0.00098 0.00802 -0.00002 0.00800 1.92943 A23 1.87696 -0.00180 -0.00724 -0.00002 -0.00726 1.86970 A24 1.92282 -0.00139 -0.00788 -0.00001 -0.00789 1.91494 A25 1.90622 0.00066 0.00191 -0.00001 0.00190 1.90812 A26 1.92763 0.00057 -0.00007 0.00002 -0.00004 1.92759 A27 1.93939 0.00116 0.00480 -0.00002 0.00478 1.94417 A28 1.93142 -0.00131 -0.00481 -0.00001 -0.00483 1.92659 A29 1.88831 -0.00022 -0.00341 0.00002 -0.00340 1.88491 A30 1.91673 0.00012 -0.00191 0.00002 -0.00189 1.91484 A31 1.89869 -0.00015 0.00348 0.00002 0.00350 1.90219 A32 1.88806 0.00039 0.00191 -0.00001 0.00190 1.88996 A33 1.92456 -0.00012 -0.00161 -0.00003 -0.00165 1.92291 A34 1.92619 0.00004 -0.00098 0.00002 -0.00096 1.92523 A35 1.92370 0.00075 0.00509 0.00001 0.00510 1.92880 A36 1.90092 -0.00013 -0.00230 0.00001 -0.00228 1.89864 A37 1.89565 -0.00019 0.00109 -0.00002 0.00108 1.89672 A38 1.89213 -0.00037 -0.00135 0.00001 -0.00134 1.89079 A39 1.98131 0.00094 0.00349 0.00000 0.00348 1.98479 A40 2.15158 -0.00123 -0.00503 -0.00007 -0.00511 2.14648 A41 2.15029 0.00029 0.00146 0.00008 0.00153 2.15182 A42 1.92247 0.00164 0.00348 -0.00001 0.00347 1.92594 A43 2.11767 -0.00155 -0.00801 0.00003 -0.00798 2.10969 A44 2.24262 -0.00008 0.00475 -0.00002 0.00473 2.24734 A45 1.99661 -0.00147 -0.00366 0.00001 -0.00365 1.99296 A46 2.07990 0.00065 0.00185 -0.00001 0.00184 2.08175 A47 2.20654 0.00083 0.00189 0.00000 0.00189 2.20843 A48 2.11362 0.00023 -0.00028 0.00001 -0.00027 2.11335 A49 2.08900 0.00041 0.00142 -0.00001 0.00142 2.09042 A50 2.08056 -0.00064 -0.00114 0.00000 -0.00114 2.07941 A51 2.10671 0.00009 -0.00042 0.00000 -0.00042 2.10629 A52 2.10287 -0.00026 -0.00254 -0.00001 -0.00255 2.10032 A53 2.07360 0.00017 0.00282 0.00001 0.00283 2.07643 A54 2.08647 0.00039 0.00143 0.00001 0.00144 2.08791 A55 2.09938 -0.00010 -0.00023 0.00002 -0.00022 2.09916 A56 2.09732 -0.00028 -0.00122 -0.00002 -0.00125 2.09608 A57 2.09426 -0.00028 -0.00241 0.00000 -0.00241 2.09185 A58 2.08967 0.00048 0.00311 0.00002 0.00313 2.09279 A59 2.09924 -0.00020 -0.00068 -0.00001 -0.00069 2.09854 A60 2.08803 0.00005 -0.00022 0.00001 -0.00021 2.08782 A61 2.09465 0.00003 0.00117 -0.00002 0.00115 2.09579 A62 2.10048 -0.00007 -0.00093 0.00001 -0.00092 2.09957 A63 2.10529 0.00031 0.00107 0.00000 0.00106 2.10635 A64 2.08536 -0.00013 -0.00006 -0.00001 -0.00007 2.08529 A65 2.09245 -0.00018 -0.00094 0.00002 -0.00092 2.09153 A66 2.10685 -0.00268 -0.00756 0.00000 -0.00756 2.09929 A67 2.13491 0.00161 0.00483 0.00000 0.00483 2.13973 A68 2.04135 0.00106 0.00239 0.00000 0.00240 2.04375 A69 2.09236 -0.00009 0.00067 0.00001 0.00068 2.09303 A70 2.08806 0.00008 0.00082 -0.00002 0.00081 2.08887 A71 2.10276 0.00001 -0.00149 0.00001 -0.00149 2.10127 A72 2.06742 0.00026 0.00141 0.00002 0.00143 2.06885 A73 2.07379 0.00048 0.00226 0.00000 0.00226 2.07605 A74 2.14198 -0.00074 -0.00367 -0.00002 -0.00369 2.13828 A75 2.05954 0.00040 0.00241 0.00002 0.00243 2.06197 A76 2.10283 -0.00014 -0.00018 -0.00003 -0.00020 2.10263 A77 2.12081 -0.00026 -0.00223 0.00001 -0.00222 2.11858 A78 2.08169 0.00003 -0.00003 0.00000 -0.00004 2.08165 A79 2.12261 -0.00044 -0.00439 0.00001 -0.00437 2.11824 A80 2.07888 0.00042 0.00442 -0.00001 0.00441 2.08329 A81 2.08218 0.00059 0.00156 0.00001 0.00156 2.08374 A82 2.05145 0.00008 0.00028 -0.00001 0.00027 2.05172 A83 2.14943 -0.00066 -0.00174 0.00000 -0.00174 2.14768 A84 3.14398 -0.00012 -0.00241 -0.00001 -0.00242 3.14156 A85 3.13985 0.00009 0.00197 0.00002 0.00198 3.14183 D1 0.00883 -0.00048 -0.00855 0.00000 -0.00855 0.00028 D2 -3.13033 -0.00066 -0.02528 0.00006 -0.02522 3.12763 D3 0.00296 0.00028 0.00509 -0.00001 0.00509 0.00805 D4 -3.10960 0.00003 -0.00357 0.00000 -0.00357 -3.11316 D5 1.26108 -0.00026 0.00502 -0.00069 0.00433 1.26541 D6 -0.85344 0.00021 0.00623 -0.00069 0.00554 -0.84790 D7 -2.95443 0.00005 0.00610 -0.00070 0.00541 -2.94902 D8 -0.02219 0.00148 0.02722 0.00002 0.02724 0.00505 D9 3.07691 0.00083 0.00985 -0.00010 0.00975 3.08666 D10 0.03091 -0.00213 -0.03692 -0.00002 -0.03694 -0.00603 D11 -3.13086 -0.00040 -0.00908 -0.00004 -0.00912 -3.13999 D12 -3.06324 -0.00149 -0.01818 0.00012 -0.01806 -3.08129 D13 0.05817 0.00024 0.00966 0.00010 0.00976 0.06794 D14 -1.60521 0.00026 0.02362 -0.00018 0.02344 -1.58178 D15 2.52976 0.00044 0.03024 -0.00018 0.03006 2.55982 D16 0.49378 0.00009 0.02259 -0.00021 0.02238 0.51616 D17 1.48443 -0.00050 0.00275 -0.00034 0.00241 1.48685 D18 -0.66378 -0.00032 0.00937 -0.00034 0.00904 -0.65474 D19 -2.69976 -0.00066 0.00172 -0.00036 0.00136 -2.69840 D20 0.00703 -0.00038 -0.00964 -0.00001 -0.00965 -0.00263 D21 -3.13764 -0.00079 -0.01356 0.00000 -0.01356 3.13198 D22 0.01063 -0.00084 -0.01145 0.00000 -0.01145 -0.00082 D23 -3.12782 -0.00042 -0.00746 -0.00001 -0.00747 -3.13530 D24 -0.02444 0.00174 0.02849 0.00001 0.02850 0.00406 D25 3.13811 -0.00003 -0.00048 0.00003 -0.00045 3.13767 D26 -0.01804 0.00053 0.00949 0.00001 0.00950 -0.00854 D27 3.12112 0.00071 0.02627 -0.00005 0.02622 -3.13584 D28 0.02074 -0.00035 -0.00557 -0.00002 -0.00559 0.01515 D29 -3.13733 -0.00014 0.00107 -0.00002 0.00106 -3.13628 D30 0.89002 0.00029 0.06376 -0.00016 0.06360 0.95362 D31 3.00370 0.00127 0.07213 -0.00017 0.07196 3.07566 D32 -1.15933 0.00151 0.06830 -0.00015 0.06815 -1.09118 D33 3.02665 -0.00072 0.05103 -0.00010 0.05092 3.07758 D34 -1.14286 0.00026 0.05940 -0.00011 0.05929 -1.08357 D35 0.97730 0.00050 0.05557 -0.00010 0.05547 1.03277 D36 -1.16144 -0.00097 0.05106 -0.00012 0.05094 -1.11049 D37 0.95224 0.00001 0.05943 -0.00013 0.05931 1.01155 D38 3.07240 0.00025 0.05560 -0.00011 0.05549 3.12789 D39 -1.04369 0.00082 0.00095 0.00011 0.00106 -1.04263 D40 1.09059 0.00087 -0.00153 0.00011 -0.00143 1.08916 D41 -3.12696 0.00045 -0.00402 0.00009 -0.00393 -3.13089 D42 3.13382 -0.00016 -0.00580 0.00008 -0.00572 3.12810 D43 -1.01508 -0.00011 -0.00828 0.00008 -0.00821 -1.02329 D44 1.05055 -0.00053 -0.01077 0.00006 -0.01071 1.03984 D45 1.02646 -0.00044 -0.00303 0.00009 -0.00294 1.02352 D46 -3.12244 -0.00040 -0.00551 0.00008 -0.00543 -3.12787 D47 -1.05681 -0.00081 -0.00800 0.00007 -0.00793 -1.06474 D48 -0.01773 -0.00008 -0.01086 -0.00015 -0.01101 -0.02875 D49 3.13759 0.00018 0.00719 -0.00009 0.00710 -3.13850 D50 2.05114 0.00044 -0.00754 -0.00012 -0.00765 2.04348 D51 -1.07673 0.00070 0.01051 -0.00005 0.01046 -1.06627 D52 -2.11481 -0.00050 -0.01612 -0.00012 -0.01624 -2.13105 D53 1.04051 -0.00024 0.00193 -0.00006 0.00187 1.04239 D54 1.00717 -0.00025 0.00007 -0.00004 0.00003 1.00720 D55 3.10811 -0.00046 -0.00446 -0.00003 -0.00449 3.10362 D56 -1.08562 -0.00041 -0.00351 0.00000 -0.00351 -1.08913 D57 -1.13561 0.00054 0.00425 -0.00001 0.00424 -1.13137 D58 0.96533 0.00033 -0.00028 -0.00001 -0.00028 0.96505 D59 3.05479 0.00038 0.00067 0.00002 0.00069 3.05549 D60 3.08422 0.00008 0.00099 -0.00002 0.00097 3.08519 D61 -1.09802 -0.00013 -0.00354 -0.00001 -0.00356 -1.10158 D62 0.99144 -0.00008 -0.00259 0.00002 -0.00258 0.98886 D63 2.35669 -0.00045 0.01299 0.00010 0.01308 2.36977 D64 -0.78224 -0.00064 -0.00534 0.00017 -0.00518 -0.78742 D65 -1.77902 0.00022 0.01451 0.00007 0.01457 -1.76444 D66 1.36524 0.00002 -0.00383 0.00014 -0.00369 1.36155 D67 0.29090 0.00034 0.01874 0.00009 0.01883 0.30974 D68 -2.84803 0.00015 0.00041 0.00016 0.00057 -2.84745 D69 -0.01368 -0.00004 -0.00098 0.00002 -0.00096 -0.01464 D70 -3.13739 -0.00026 -0.00818 0.00001 -0.00817 3.13763 D71 3.09622 0.00021 0.00828 0.00001 0.00829 3.10452 D72 -0.02748 -0.00001 0.00107 0.00001 0.00108 -0.02640 D73 2.86971 -0.00033 -0.03781 0.00001 -0.03779 2.83192 D74 -0.27636 -0.00019 -0.03108 0.00001 -0.03107 -0.30742 D75 -0.29054 -0.00012 -0.03032 0.00002 -0.03030 -0.32084 D76 2.84658 0.00002 -0.02359 0.00002 -0.02357 2.82300 D77 3.12183 0.00027 0.01086 -0.00002 0.01084 3.13267 D78 -0.02550 -0.00005 -0.00188 -0.00005 -0.00193 -0.02743 D79 -0.01531 0.00013 0.00417 -0.00002 0.00415 -0.01116 D80 3.12055 -0.00019 -0.00857 -0.00005 -0.00862 3.11193 D81 -3.12632 -0.00023 -0.01001 0.00001 -0.00999 -3.13631 D82 0.00102 -0.00006 -0.00233 0.00003 -0.00230 -0.00128 D83 0.01088 -0.00009 -0.00341 0.00001 -0.00340 0.00749 D84 3.13822 0.00008 0.00427 0.00003 0.00430 -3.14066 D85 0.00939 -0.00007 -0.00212 0.00000 -0.00211 0.00728 D86 -3.13880 -0.00014 -0.00516 -0.00001 -0.00517 3.13922 D87 -3.12656 0.00025 0.01047 0.00003 0.01050 -3.11606 D88 0.00843 0.00018 0.00742 0.00002 0.00744 0.01588 D89 3.13472 0.00007 0.00317 0.00002 0.00319 3.13791 D90 0.00105 -0.00002 -0.00071 0.00001 -0.00070 0.00035 D91 -0.00028 0.00014 0.00621 0.00003 0.00624 0.00596 D92 -3.13395 0.00005 0.00233 0.00002 0.00235 -3.13160 D93 -3.13909 -0.00003 -0.00242 -0.00002 -0.00244 -3.14152 D94 0.01043 -0.00016 -0.00714 -0.00004 -0.00717 0.00326 D95 -0.00540 0.00006 0.00145 -0.00001 0.00143 -0.00397 D96 -3.13906 -0.00007 -0.00328 -0.00003 -0.00331 3.14082 D97 -0.00065 -0.00001 0.00063 0.00000 0.00064 -0.00001 D98 -3.12793 -0.00018 -0.00707 -0.00002 -0.00709 -3.13502 D99 3.13299 0.00012 0.00538 0.00002 0.00539 3.13838 D100 0.00571 -0.00005 -0.00233 0.00000 -0.00234 0.00337 D101 -3.12813 0.00030 0.01840 0.00007 0.01847 -3.10966 D102 0.01750 0.00009 0.00981 0.00000 0.00980 0.02731 D103 0.00045 0.00006 0.00134 0.00001 0.00135 0.00180 D104 -3.13711 -0.00015 -0.00725 -0.00006 -0.00731 3.13877 D105 -0.00188 -0.00047 -0.02015 -0.00006 -0.02021 -0.02209 D106 3.12153 -0.00015 -0.01270 -0.00008 -0.01278 3.10875 D107 -3.13024 -0.00019 -0.00256 0.00000 -0.00256 -3.13280 D108 -0.00682 0.00012 0.00489 -0.00002 0.00486 -0.00196 D109 -3.13708 -0.00020 -0.00699 -0.00001 -0.00700 3.13911 D110 0.00452 -0.00016 -0.00500 0.00001 -0.00499 -0.00047 D111 0.00044 0.00001 0.00167 0.00007 0.00173 0.00217 D112 -3.14115 0.00005 0.00366 0.00008 0.00375 -3.13740 D113 3.13840 0.00012 0.00439 0.00000 0.00439 -3.14039 D114 -0.00581 0.00015 0.00650 -0.00001 0.00650 0.00069 D115 -0.00320 0.00009 0.00239 -0.00002 0.00237 -0.00083 D116 3.13578 0.00011 0.00450 -0.00002 0.00448 3.14025 D117 -0.00302 0.00009 0.00372 0.00001 0.00373 0.00071 D118 3.14125 0.00001 -0.00009 0.00000 -0.00009 3.14116 D119 3.14122 0.00007 0.00159 0.00001 0.00160 -3.14037 D120 0.00230 -0.00002 -0.00222 0.00001 -0.00221 0.00008 D121 3.13193 0.00011 -0.00019 -0.00001 -0.00020 3.13173 D122 0.00822 -0.00021 -0.00753 0.00001 -0.00751 0.00071 D123 -0.01227 0.00019 0.00353 0.00000 0.00352 -0.00874 D124 -3.13598 -0.00012 -0.00381 0.00002 -0.00379 -3.13977 Item Value Threshold Converged? Maximum Force 0.003524 0.000002 NO RMS Force 0.000756 0.000001 NO Maximum Displacement 0.378233 0.000006 NO RMS Displacement 0.070913 0.000004 NO Predicted change in Energy=-5.099656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992953 7.927669 6.677507 2 9 0 -2.006405 10.812392 2.835602 3 9 0 2.413014 9.468888 0.000702 4 8 0 1.072947 8.393209 4.471995 5 7 0 1.116949 11.170225 5.084093 6 7 0 2.152530 10.907090 5.913106 7 7 0 2.698031 12.552514 4.461188 8 7 0 -0.511477 7.358076 6.486330 9 7 0 3.790043 4.281655 11.978208 10 6 0 3.071457 11.760556 5.501111 11 6 0 1.462315 12.146530 4.227219 12 6 0 -0.104889 10.396108 5.145653 13 6 0 -0.064415 9.168956 4.193820 14 6 0 -1.365264 8.319582 4.372405 15 6 0 -1.374061 7.104470 3.433660 16 6 0 -1.499530 7.859329 5.800570 17 6 0 -2.209327 7.235499 8.040694 18 6 0 -0.891031 7.006893 7.765412 19 6 0 2.997933 4.743947 11.268163 20 6 0 0.109595 6.428655 8.681396 21 6 0 -0.108444 6.398084 10.064247 22 6 0 0.832821 5.843218 10.916320 23 6 0 2.017500 5.315823 10.389456 24 6 0 2.251232 5.348560 9.010340 25 6 0 1.300488 5.902253 8.167241 26 6 0 0.062892 9.652229 2.751742 27 6 0 1.188500 9.325128 1.997705 28 6 0 1.314043 9.799291 0.702148 29 6 0 0.353938 10.599952 0.106153 30 6 0 -0.774692 10.932401 0.847007 31 6 0 -0.898638 10.457656 2.141452 32 1 0 4.043024 11.818071 5.971203 33 1 0 0.791770 12.526166 3.469813 34 1 0 0.903758 7.945665 5.320736 35 1 0 -2.219749 8.957318 4.136132 36 1 0 -2.757861 7.021900 8.945911 37 1 0 -1.011607 6.825141 10.485933 38 1 0 0.658228 5.825036 11.985872 39 1 0 3.169898 4.940045 8.605135 40 1 0 1.475239 5.923877 7.098076 41 1 0 1.961628 8.704933 2.430793 42 1 0 0.486589 10.953437 -0.909077 43 1 0 -1.557863 11.555739 0.432507 44 1 0 -0.946518 11.044850 4.901386 45 1 0 -0.209807 10.061424 6.178005 46 1 0 -0.495104 6.482231 3.614796 47 1 0 -2.270858 6.503392 3.599985 48 1 0 -1.365234 7.426944 2.390107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904604 0.000000 3 F 8.728090 5.419679 0.000000 4 O 4.648930 4.244130 4.790128 0.000000 5 N 5.472150 3.865113 5.514997 2.844015 0.000000 6 N 5.994769 5.174625 6.090386 3.092233 1.352380 7 N 7.660846 5.272786 5.430094 4.465517 2.190560 8 N 2.553176 5.243560 7.421020 2.763954 4.376130 9 N 9.348791 12.642650 13.124948 8.979462 10.105774 10 C 7.269938 5.812800 5.994981 4.048723 2.083866 11 C 6.606974 3.968443 5.092842 3.781395 1.344129 12 C 4.096422 3.020827 5.802594 2.419239 1.447735 13 C 4.035571 2.883914 4.879534 1.404549 2.488631 14 C 2.848940 2.997821 5.891357 2.441354 3.846303 15 C 3.717662 3.808704 5.631839 2.954121 5.045733 16 C 1.733205 4.215276 7.178938 2.944109 4.280343 17 C 1.717978 6.318887 9.539159 4.984900 5.940343 18 C 2.539575 6.326841 8.790271 4.077459 5.343668 19 C 8.191515 11.531588 12.232043 7.950508 9.114707 20 C 3.986028 7.607097 9.481731 4.744110 6.036377 21 C 4.704257 8.679959 10.819544 6.053883 7.005488 22 C 6.078570 9.902116 11.610048 6.934655 7.903961 23 C 6.760543 10.171765 11.195115 6.736381 7.951848 24 C 6.292487 9.279457 9.908424 5.590601 7.112932 25 C 4.975465 7.966893 8.980588 4.462228 6.106637 26 C 5.265351 2.373816 3.622831 2.358943 2.975770 27 C 6.429462 3.622353 2.346939 2.646495 3.596567 28 C 7.599875 4.074724 1.344964 4.030749 4.595623 29 C 7.843817 3.614725 2.351642 4.944417 5.068262 30 C 6.924148 2.342227 3.608264 4.796019 4.646263 31 C 5.600248 1.354559 4.065404 3.685175 3.637235 32 H 8.070878 6.887596 6.619855 4.774795 3.125474 33 H 6.764584 3.342009 4.900012 4.262014 2.133123 34 H 4.126198 4.781534 5.735925 0.974311 3.240253 35 H 2.848967 2.275564 6.231049 3.357509 4.114504 36 H 2.453843 7.229689 10.618026 6.047438 6.865595 37 H 4.432314 8.684202 11.342729 6.555277 7.251923 38 H 6.777236 10.756460 12.649160 7.951469 8.741626 39 H 7.114941 9.724510 9.752927 5.779654 7.444964 40 H 4.914956 7.361258 7.988695 3.627084 5.631045 41 H 6.571650 4.511157 2.587029 2.247984 3.719026 42 H 8.877992 4.500836 2.596670 5.987864 6.030127 43 H 7.363586 2.555116 4.506580 5.765433 5.379636 44 H 4.130293 2.333423 6.147098 3.360627 2.075330 45 H 3.542360 3.868252 6.737162 2.709035 2.046060 46 H 4.208175 4.652040 5.517151 2.616373 5.170575 47 H 3.467150 4.384256 6.609664 3.938634 5.954758 48 H 4.613241 3.474310 4.914667 3.348529 5.237456 6 7 8 9 10 6 N 0.000000 7 N 2.261207 0.000000 8 N 4.474485 6.433065 0.000000 9 N 9.130351 11.229657 7.624184 0.000000 10 C 1.320065 1.359443 5.761068 9.919835 0.000000 11 C 2.203367 1.321574 5.650551 11.285053 2.088328 12 C 2.438448 3.602075 3.345498 9.961970 3.475233 13 C 3.300288 4.376192 2.955461 9.966909 4.273066 14 C 4.630749 5.868217 2.474292 10.036448 5.727022 15 C 5.748428 6.878876 3.182319 10.375237 6.761370 16 C 4.758052 6.437348 1.302984 8.884962 6.016907 17 C 6.085476 8.072526 2.305162 7.760261 7.403534 18 C 5.282598 7.386012 1.379653 6.861999 6.589817 19 C 8.208269 10.363328 6.481941 1.159878 9.082791 20 C 5.647424 7.874758 2.463305 5.387418 6.878664 21 C 6.532619 8.783370 3.726327 4.831223 7.725936 22 C 7.239930 9.495388 4.871011 3.508739 8.327717 23 C 7.163673 9.379615 5.079461 2.595293 8.157286 24 C 6.363950 8.531786 4.247511 3.509198 7.355349 25 C 5.554772 7.740409 2.868467 4.831945 6.675649 26 C 3.991928 4.275257 4.420427 11.307626 4.588632 27 C 4.331550 4.331680 5.187192 11.481075 4.663763 28 C 5.392993 4.860663 6.538257 12.795484 5.474040 29 C 6.086869 5.317293 7.208700 13.880684 6.151218 30 C 5.851037 5.267531 6.681844 13.746741 6.094210 31 C 4.872063 4.765043 5.351191 12.525513 5.361577 32 H 2.099340 2.151409 6.395341 9.640834 1.080850 33 H 3.231525 2.148802 6.124293 12.221063 3.147905 34 H 3.268084 5.018097 1.925294 8.128809 4.391452 35 H 5.106474 6.100464 3.316504 10.930581 6.141512 36 H 6.957338 8.970351 3.347955 7.718732 8.264531 37 H 6.898175 9.102844 4.065830 5.634896 8.116538 38 H 8.058455 10.297603 5.827812 3.491468 9.116260 39 H 6.624779 8.680130 4.887611 3.492231 7.494267 40 H 5.166749 7.237903 2.525510 5.645432 6.258198 41 H 4.124615 4.412333 4.937373 10.679964 4.471623 42 H 7.022798 6.023891 8.283404 14.883132 6.958699 43 H 6.650168 5.944448 7.440703 14.656589 6.867554 44 H 3.262921 3.968572 4.036534 10.874614 4.125049 45 H 2.523085 4.196249 2.737546 9.113007 3.756585 46 H 5.645492 6.910922 3.002179 9.651512 6.643739 47 H 6.656535 7.875494 3.486674 10.576638 7.732554 48 H 6.074340 6.860829 4.184815 11.331434 6.938499 11 12 13 14 15 11 C 0.000000 12 C 2.522624 0.000000 13 C 3.346336 1.553553 0.000000 14 C 4.760443 2.549199 1.563822 0.000000 15 C 5.839275 3.921300 2.560297 1.535518 0.000000 16 C 5.443166 2.968027 2.521176 1.506491 2.487532 17 C 7.220926 4.774868 4.810130 3.917145 4.683973 18 C 6.668802 4.355218 4.256064 3.668861 4.359691 19 C 10.331082 8.891544 8.888477 8.909215 9.277167 20 C 7.373170 5.318662 5.260977 4.931350 5.495152 21 C 8.341632 6.338515 6.491656 6.137492 6.787153 22 C 9.212604 7.410040 7.553647 7.333946 7.902612 23 C 9.216287 7.603374 7.587286 7.527985 7.942609 24 C 8.349433 6.779738 6.569362 6.589116 6.879340 25 C 7.385185 5.594623 5.321878 5.229769 5.568242 26 C 3.218223 2.512433 1.526220 2.538135 3.003485 27 C 3.606385 3.567833 2.533201 3.629330 3.682392 28 C 4.237646 4.702585 3.806473 4.779018 4.684989 29 C 4.539118 5.064449 4.351067 5.133873 5.126079 30 C 4.231329 4.383447 3.849076 4.427645 4.658656 31 C 3.574468 3.107901 2.562984 3.125100 3.624870 32 H 3.132001 4.461917 5.200765 6.636653 7.615902 33 H 1.080471 2.854748 3.539504 4.812776 5.838400 34 H 4.376646 2.655691 1.924511 2.487490 3.075244 35 H 4.872059 2.749887 2.166468 1.092098 2.154461 36 H 8.144801 5.732844 5.869146 4.953813 5.683892 37 H 8.579567 6.487875 6.780954 6.303463 7.067103 38 H 10.040146 8.262302 8.510000 8.263301 8.882988 39 H 8.603222 7.242988 6.914057 7.064345 7.216402 40 H 6.852985 5.129289 4.619067 4.608377 4.789598 41 H 3.914212 3.808022 2.725515 3.871248 3.833281 42 H 5.362560 6.109028 5.433924 6.185516 6.093926 43 H 4.885729 5.066520 4.698360 5.102216 5.371639 44 H 2.733254 1.090354 2.190372 2.807535 4.226536 45 H 3.308961 1.090307 2.180511 2.762116 4.198868 46 H 6.024188 4.220690 2.781952 2.169564 1.092042 47 H 6.795220 4.715267 3.510878 2.171469 1.092339 48 H 5.800389 4.242339 2.824910 2.174008 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431282 0.000000 18 C 2.226549 1.365996 0.000000 19 C 7.734814 6.613618 5.702125 0.000000 20 C 3.596563 2.537498 1.474666 4.227540 0.000000 21 C 4.716916 3.034755 2.503544 3.719564 1.400268 22 C 5.972893 4.411613 3.775450 2.453549 2.420883 23 C 6.316390 5.202682 4.266717 1.435415 2.792125 24 C 5.538483 4.939366 3.764802 2.453749 2.421037 25 C 4.155884 3.756642 2.486856 3.720042 1.399886 26 C 3.866653 6.243123 5.748448 10.258417 6.749401 27 C 4.882198 7.240822 6.554777 10.497745 7.363784 28 C 6.137879 8.534719 7.908826 11.833539 8.745301 29 C 6.585799 8.991486 8.551273 12.879207 9.539089 30 C 5.874262 8.214281 7.955343 12.693705 9.079832 31 C 4.527861 6.848450 6.598238 11.451051 7.747274 32 H 6.813271 8.023382 7.121202 8.899057 7.201584 33 H 5.697530 7.608593 7.193494 11.235851 8.050192 34 H 2.452241 4.194497 3.174744 7.071665 3.771744 35 H 2.120060 4.267362 4.329125 9.789922 5.699071 36 H 3.489678 1.079783 2.208814 6.611437 2.940105 37 H 4.822886 2.753564 2.729250 4.584721 2.161168 38 H 6.859462 5.077076 4.648577 2.675459 3.403662 39 H 6.179916 5.875693 4.633373 2.675769 3.404002 40 H 3.778722 4.023047 2.686539 4.593523 2.150974 41 H 4.904086 7.143326 6.283245 9.739736 6.905180 42 H 7.650983 10.059296 9.629112 13.897834 10.610983 43 H 6.517895 8.773448 8.654950 13.585552 9.854521 44 H 3.355876 5.095204 4.950840 9.787539 6.059134 45 H 2.579742 3.931100 3.509143 8.029624 4.423347 46 H 2.771801 4.805679 4.202338 8.590516 5.102840 47 H 2.697423 4.501074 4.416811 9.468726 5.611853 48 H 3.440385 5.716492 5.412505 10.249662 6.538503 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407631 1.399713 0.000000 24 C 2.789317 2.426796 1.399165 0.000000 25 C 2.414450 2.789199 2.407539 1.386112 0.000000 26 C 8.005720 9.042217 8.997754 7.904457 6.702357 27 C 8.678638 9.580808 9.337197 8.131392 7.056329 28 C 10.061838 10.964096 10.697676 9.471715 8.421087 29 C 10.818185 11.820133 11.680572 10.510061 9.377925 30 C 10.293757 11.396269 11.419309 10.342896 9.121107 31 C 8.937293 10.064258 10.147505 9.121741 7.867527 32 H 7.960148 8.393953 8.118062 7.368951 6.880479 33 H 9.047117 10.005695 10.068411 9.183980 8.136390 34 H 5.091213 5.977949 5.817938 4.708908 3.526402 35 H 6.793368 8.061436 8.385632 7.534634 6.162413 36 H 2.942658 4.262018 5.272438 5.281594 4.281371 37 H 1.084390 2.133383 3.385682 3.873473 3.402035 38 H 2.146814 1.083861 2.157652 3.408590 3.873035 39 H 3.873295 3.408699 2.157089 1.083985 2.147624 40 H 3.395746 3.872750 3.390717 2.142407 1.083568 41 H 8.238712 9.025951 8.650405 7.391857 6.418641 42 H 11.896182 12.886979 12.719403 11.529243 10.419042 43 H 11.021462 12.176148 12.282532 11.252444 9.997909 44 H 6.996423 8.148770 8.469124 7.717307 6.493162 45 H 5.341649 6.428994 6.724429 6.024112 4.851469 46 H 6.461579 7.448756 7.319133 6.159502 4.928010 47 H 6.817171 7.974799 8.117713 7.145270 5.828869 48 H 7.844138 8.946280 8.938081 7.824703 6.542631 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405793 1.385301 0.000000 29 C 2.825248 2.428918 1.384944 0.000000 30 C 2.443032 2.785957 2.380701 1.390392 0.000000 31 C 1.394886 2.378955 2.720477 2.394083 1.384317 32 H 5.558530 5.491062 6.267835 7.035054 7.088878 33 H 3.050640 3.545580 3.920279 3.900796 3.445722 34 H 3.196740 3.609229 4.993558 5.877025 5.634895 35 H 2.758602 4.040336 4.998885 5.055970 4.099693 36 H 7.296781 8.316021 9.604892 10.031305 9.209627 37 H 8.304498 9.118137 10.486976 11.128959 10.480201 38 H 10.013540 10.596948 11.981119 12.807035 12.337453 39 H 8.131444 8.173923 9.461167 10.592303 10.566773 40 H 5.897961 6.137142 7.480155 8.485869 8.320058 41 H 2.146060 1.081634 2.145972 3.402898 3.867484 42 H 3.908229 3.404916 2.147738 1.083162 2.162198 43 H 3.410139 3.868848 3.377227 2.162179 1.083383 44 H 2.753048 3.993383 4.929011 4.988324 4.059576 45 H 3.461370 4.469038 5.689977 6.121699 5.431136 46 H 3.332433 3.678529 4.770683 5.476046 5.248127 47 H 4.010122 4.743064 5.666738 5.989843 5.425267 48 H 2.668748 3.206032 3.956736 4.270829 3.875323 31 32 33 34 35 31 C 0.000000 32 H 6.398261 0.000000 33 H 2.983413 4.162813 0.000000 34 H 4.434701 5.027288 4.941603 0.000000 35 H 2.824021 7.125568 4.716979 3.490419 0.000000 36 H 7.846133 8.837657 8.537240 5.234758 5.212426 37 H 9.101554 8.417923 9.218448 5.621695 6.806303 38 H 10.990796 9.140545 10.837261 6.998670 8.928178 39 H 9.422113 7.416683 9.464474 4.995640 8.072099 40 H 7.124504 6.527242 7.564499 2.751936 5.623861 41 H 3.367027 5.153479 4.129159 3.169756 4.522808 42 H 3.386794 7.793207 4.662755 6.930461 6.063240 43 H 2.135616 7.881365 3.960774 6.556447 4.572386 44 H 2.822114 5.161193 2.695429 3.633775 2.562132 45 H 4.114030 4.605990 3.796367 2.539955 3.070531 46 H 4.258824 7.390430 6.181118 2.647393 3.061413 47 H 4.432438 8.586827 6.757990 3.888358 2.512333 48 H 3.076484 7.832975 5.640966 3.742457 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726892 2.457311 0.000000 39 H 6.291946 4.957416 4.303612 0.000000 40 H 4.747556 4.298169 4.956594 2.472049 0.000000 41 H 8.219060 8.789711 10.064403 7.331904 5.454758 42 H 11.095235 12.212029 13.878388 11.570707 9.507281 43 H 9.719760 11.124222 13.085574 11.528703 9.238365 44 H 5.985255 6.999810 8.944921 8.242044 6.075748 45 H 4.836589 5.447445 7.240980 6.598628 4.561273 46 H 5.816537 6.899050 8.475671 6.380758 4.040699 47 H 5.393047 7.007533 8.908581 7.556284 5.158074 48 H 6.714316 8.125860 9.936760 8.085707 5.700216 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950460 2.518412 0.000000 44 H 4.476199 5.985284 4.539342 0.000000 45 H 4.538369 7.176864 6.087772 1.771899 0.000000 46 H 3.518210 6.435902 6.082508 4.761994 4.411582 47 H 4.911998 6.909273 6.005621 4.906359 4.853217 48 H 3.564116 5.172042 4.573429 4.423922 4.756434 46 47 48 46 H 0.000000 47 H 1.775942 0.000000 48 H 1.774675 1.771131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318970 0.0729724 0.0655485 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4826825782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4402253187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.018860 0.005636 -0.006212 Rot= 1.000000 -0.000120 0.000603 -0.000055 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 6.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3668 3578. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 A.U. after 11 cycles NFock= 11 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 0.000007444 -0.000001302 0.000004277 2 9 0.000008349 0.000000025 -0.000002420 3 9 0.000016979 -0.000006557 -0.000010906 4 8 0.000023418 0.000009018 -0.000005883 5 7 0.000016258 0.000007884 -0.000002826 6 7 0.000001089 -0.000000934 -0.000001471 7 7 0.000026230 0.000008122 0.000003508 8 7 0.000009085 -0.000000190 -0.000002241 9 7 0.000002956 -0.000004318 0.000000261 10 6 -0.000002560 -0.000001025 -0.000004516 11 6 -0.000021679 -0.000017425 0.000006276 12 6 -0.000005805 -0.000004436 -0.000003463 13 6 -0.000016404 0.000005844 -0.000005683 14 6 0.000002102 0.000000233 -0.000000384 15 6 0.000000950 0.000000730 0.000001580 16 6 -0.000018401 0.000006091 0.000001475 17 6 0.000000495 0.000001642 -0.000003612 18 6 -0.000000536 0.000001185 0.000003030 19 6 -0.000007378 0.000001554 -0.000008507 20 6 -0.000000446 -0.000000498 -0.000000696 21 6 -0.000001896 0.000002998 0.000000037 22 6 0.000005612 -0.000003568 0.000005180 23 6 -0.000002304 -0.000001342 0.000000853 24 6 0.000007559 -0.000004848 -0.000000964 25 6 -0.000000880 0.000000019 -0.000000619 26 6 -0.000002853 -0.000000752 0.000003906 27 6 0.000003204 0.000001689 -0.000001262 28 6 -0.000025908 0.000008322 0.000013908 29 6 0.000004048 -0.000002041 -0.000001810 30 6 -0.000000772 0.000001613 -0.000000352 31 6 -0.000008709 0.000003755 0.000005550 32 1 0.000001438 -0.000002761 -0.000000889 33 1 0.000000436 0.000002062 -0.000000932 34 1 -0.000010924 -0.000016345 0.000011193 35 1 0.000001523 0.000000058 0.000001516 36 1 -0.000001544 0.000002081 -0.000000091 37 1 0.000001222 -0.000001868 0.000001145 38 1 -0.000001201 -0.000000346 -0.000002521 39 1 -0.000003407 -0.000001916 -0.000002680 40 1 0.000000233 -0.000002583 -0.000001069 41 1 -0.000000766 -0.000002894 -0.000002399 42 1 -0.000002874 0.000001364 0.000000319 43 1 0.000001011 0.000001650 0.000000367 44 1 0.000003945 0.000002909 0.000001891 45 1 0.000000323 0.000002274 -0.000000303 46 1 -0.000003575 -0.000000676 -0.000000022 47 1 -0.000001841 0.000002736 0.000001088 48 1 -0.000003247 0.000002764 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026230 RMS 0.000006591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021963 RMS 0.000003275 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 DE= -5.17D-04 DEPred=-5.10D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4090D-02 6.6983D-01 Trust test= 1.01D+00 RLast= 2.23D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00091 0.00194 0.00287 0.00485 Eigenvalues --- 0.00694 0.00861 0.00922 0.01163 0.01584 Eigenvalues --- 0.01684 0.01725 0.01859 0.01881 0.02008 Eigenvalues --- 0.02046 0.02059 0.02152 0.02171 0.02188 Eigenvalues --- 0.02206 0.02213 0.02239 0.02245 0.02265 Eigenvalues --- 0.02270 0.02300 0.02302 0.02317 0.02402 Eigenvalues --- 0.02531 0.02721 0.03119 0.04352 0.04659 Eigenvalues --- 0.04720 0.04876 0.05079 0.05296 0.05489 Eigenvalues --- 0.05612 0.05878 0.06541 0.06624 0.07031 Eigenvalues --- 0.07786 0.08392 0.08681 0.09317 0.11693 Eigenvalues --- 0.13677 0.14317 0.14566 0.15353 0.15544 Eigenvalues --- 0.15782 0.15946 0.15962 0.15997 0.16004 Eigenvalues --- 0.16018 0.16028 0.16103 0.16723 0.17286 Eigenvalues --- 0.18587 0.19195 0.19593 0.21108 0.21850 Eigenvalues --- 0.22023 0.22330 0.22718 0.23077 0.23123 Eigenvalues --- 0.23818 0.23977 0.24645 0.24780 0.25013 Eigenvalues --- 0.25090 0.25338 0.25489 0.26280 0.26654 Eigenvalues --- 0.28189 0.29066 0.29463 0.29896 0.31572 Eigenvalues --- 0.32387 0.32814 0.33500 0.34125 0.34440 Eigenvalues --- 0.34587 0.34650 0.34893 0.35264 0.35379 Eigenvalues --- 0.35402 0.35500 0.35546 0.35598 0.35620 Eigenvalues --- 0.35821 0.36062 0.36145 0.36316 0.37595 Eigenvalues --- 0.37930 0.38799 0.40644 0.41833 0.42305 Eigenvalues --- 0.42777 0.43538 0.44370 0.45584 0.45833 Eigenvalues --- 0.46199 0.46656 0.46932 0.47169 0.47947 Eigenvalues --- 0.48219 0.49034 0.49994 0.50957 0.52289 Eigenvalues --- 0.52676 0.53779 0.55734 0.57824 0.60291 Eigenvalues --- 0.63488 0.67239 1.26032 Eigenvalue 1 is 6.69D-05 Eigenvector: D76 D74 D75 D73 D65 1 -0.39025 -0.36012 -0.35821 -0.32808 0.28986 D67 D63 D66 D68 D64 1 0.28320 0.26536 0.17379 0.16713 0.14929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 RFO step: Lambda=-5.49633151D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01505 0.00008 0.98487 Iteration 1 RMS(Cart)= 0.00032938 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 3.27528 -0.00001 -0.00005 0.00000 -0.00005 3.27524 R2 3.24651 0.00000 -0.00002 0.00000 -0.00002 3.24649 R3 2.55975 -0.00001 -0.00002 0.00000 -0.00002 2.55972 R4 2.54161 0.00002 0.00006 0.00000 0.00006 2.54167 R5 2.65421 0.00002 0.00005 0.00000 0.00005 2.65426 R6 1.84118 0.00002 0.00005 0.00000 0.00005 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54003 -0.00001 -0.00003 0.00000 -0.00003 2.54000 R9 2.73582 0.00001 0.00003 0.00000 0.00003 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00001 2.49457 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56897 R12 2.49741 0.00002 0.00005 -0.00001 0.00004 2.49746 R13 2.46228 0.00001 0.00002 0.00000 0.00002 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 -0.00001 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 -0.00001 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06377 0.00000 -0.00001 0.00000 -0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71254 -0.00001 -0.00002 0.00000 -0.00001 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 -0.00001 0.00000 0.00000 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63596 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 -0.00001 0.00000 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86044 -0.00001 -0.00002 -0.00001 -0.00003 1.86041 A3 1.91278 0.00000 0.00001 0.00000 0.00002 1.91280 A4 2.11316 0.00000 0.00005 0.00001 0.00006 2.11322 A5 2.25537 0.00000 -0.00006 -0.00001 -0.00007 2.25530 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78576 -0.00001 -0.00002 0.00000 -0.00002 1.78574 A8 1.95761 0.00000 -0.00001 0.00000 0.00000 1.95761 A9 2.00885 0.00000 0.00002 0.00000 0.00002 2.00886 A10 2.12281 0.00000 -0.00002 0.00000 -0.00002 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00002 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95448 A16 1.90051 0.00000 -0.00007 -0.00001 -0.00007 1.90044 A17 1.86044 0.00000 0.00002 0.00001 0.00004 1.86047 A18 1.93139 0.00000 0.00003 0.00000 0.00003 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 -0.00001 0.00000 -0.00001 1.89702 A21 1.91349 0.00000 -0.00004 0.00000 -0.00004 1.91345 A22 1.92943 0.00000 0.00002 0.00001 0.00003 1.92946 A23 1.86970 0.00000 0.00002 0.00000 0.00002 1.86972 A24 1.91494 0.00000 0.00001 -0.00001 0.00000 1.91493 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92759 0.00000 -0.00002 0.00001 -0.00002 1.92757 A27 1.94417 0.00000 0.00002 0.00001 0.00003 1.94420 A28 1.92659 0.00000 0.00001 0.00000 0.00002 1.92661 A29 1.88491 0.00000 -0.00002 -0.00001 -0.00002 1.88489 A30 1.91484 0.00000 -0.00002 0.00000 -0.00002 1.91481 A31 1.90219 0.00000 -0.00002 0.00001 -0.00001 1.90217 A32 1.88996 0.00000 0.00001 0.00000 0.00001 1.88997 A33 1.92291 0.00000 0.00003 0.00000 0.00003 1.92294 A34 1.92523 0.00000 -0.00002 0.00000 -0.00002 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 -0.00001 1.92880 A36 1.89864 0.00000 -0.00001 0.00000 -0.00001 1.89862 A37 1.89672 0.00000 0.00002 0.00000 0.00001 1.89674 A38 1.89079 0.00000 -0.00001 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14648 0.00001 0.00007 -0.00001 0.00007 2.14654 A41 2.15182 -0.00001 -0.00008 0.00001 -0.00007 2.15175 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10969 0.00000 -0.00003 0.00000 -0.00003 2.10966 A44 2.24734 0.00000 0.00002 0.00000 0.00002 2.24736 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 -0.00001 0.00000 -0.00001 2.11334 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 -0.00001 2.07642 A54 2.08791 0.00000 -0.00001 0.00000 -0.00001 2.08790 A55 2.09916 0.00000 -0.00002 0.00000 -0.00001 2.09915 A56 2.09608 0.00000 0.00002 0.00000 0.00002 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09279 0.00000 -0.00002 0.00000 -0.00002 2.09278 A59 2.09854 0.00000 0.00001 0.00000 0.00002 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09579 0.00000 0.00002 0.00000 0.00002 2.09581 A62 2.09957 0.00000 -0.00001 0.00000 -0.00001 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08529 0.00000 0.00001 0.00000 0.00001 2.08530 A65 2.09153 0.00000 -0.00002 0.00000 -0.00002 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00001 2.13974 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08887 0.00000 0.00002 0.00000 0.00002 2.08888 A71 2.10127 0.00000 -0.00001 0.00000 -0.00001 2.10127 A72 2.06885 0.00000 -0.00002 0.00000 -0.00002 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13828 0.00000 0.00002 0.00000 0.00002 2.13831 A75 2.06197 0.00000 -0.00002 0.00000 -0.00002 2.06195 A76 2.10263 0.00000 0.00003 0.00000 0.00003 2.10266 A77 2.11858 0.00000 -0.00001 0.00000 -0.00001 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11824 0.00000 -0.00001 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08374 0.00000 -0.00001 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00001 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 A85 3.14183 0.00000 -0.00001 0.00000 -0.00002 3.14181 D1 0.00028 0.00000 0.00000 0.00000 0.00001 0.00028 D2 3.12763 0.00000 -0.00006 -0.00001 -0.00007 3.12756 D3 0.00805 0.00000 0.00001 0.00000 0.00000 0.00805 D4 -3.11316 0.00000 0.00000 -0.00001 -0.00001 -3.11317 D5 1.26541 0.00001 0.00068 -0.00004 0.00064 1.26606 D6 -0.84790 0.00001 0.00068 -0.00003 0.00065 -0.84724 D7 -2.94902 0.00001 0.00069 -0.00004 0.00064 -2.94838 D8 0.00505 0.00000 -0.00002 -0.00001 -0.00003 0.00502 D9 3.08666 0.00000 0.00010 0.00001 0.00011 3.08677 D10 -0.00603 0.00000 0.00002 0.00001 0.00003 -0.00600 D11 -3.13999 0.00000 0.00004 0.00001 0.00005 -3.13993 D12 -3.08129 0.00000 -0.00012 -0.00001 -0.00013 -3.08142 D13 0.06794 0.00000 -0.00010 -0.00001 -0.00011 0.06783 D14 -1.58178 0.00000 0.00018 0.00007 0.00025 -1.58153 D15 2.55982 0.00000 0.00018 0.00008 0.00026 2.56008 D16 0.51616 0.00000 0.00020 0.00008 0.00029 0.51645 D17 1.48685 0.00000 0.00033 0.00009 0.00043 1.48727 D18 -0.65474 0.00000 0.00033 0.00010 0.00043 -0.65431 D19 -2.69840 0.00000 0.00036 0.00010 0.00046 -2.69794 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00261 D21 3.13198 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00082 0.00000 0.00000 0.00001 0.00000 -0.00081 D23 -3.13530 0.00000 0.00001 0.00000 0.00000 -3.13529 D24 0.00406 0.00000 -0.00001 -0.00001 -0.00002 0.00404 D25 3.13767 0.00000 -0.00003 -0.00001 -0.00004 3.13762 D26 -0.00854 0.00000 -0.00001 0.00000 -0.00001 -0.00855 D27 -3.13584 0.00000 0.00005 0.00001 0.00006 -3.13578 D28 0.01515 0.00000 0.00002 0.00000 0.00002 0.01517 D29 -3.13628 0.00000 0.00002 0.00001 0.00002 -3.13625 D30 0.95362 0.00000 0.00015 0.00000 0.00015 0.95378 D31 3.07566 0.00000 0.00016 0.00000 0.00016 3.07583 D32 -1.09118 0.00000 0.00015 0.00000 0.00015 -1.09103 D33 3.07758 0.00000 0.00010 -0.00001 0.00009 3.07767 D34 -1.08357 0.00000 0.00011 -0.00001 0.00010 -1.08347 D35 1.03277 0.00000 0.00010 -0.00001 0.00009 1.03286 D36 -1.11049 0.00000 0.00012 -0.00002 0.00010 -1.11039 D37 1.01155 0.00000 0.00012 -0.00002 0.00011 1.01165 D38 3.12789 0.00000 0.00011 -0.00002 0.00009 3.12798 D39 -1.04263 0.00000 -0.00011 -0.00002 -0.00012 -1.04276 D40 1.08916 0.00000 -0.00010 -0.00002 -0.00012 1.08904 D41 -3.13089 0.00000 -0.00009 -0.00003 -0.00012 -3.13101 D42 3.12810 0.00000 -0.00008 -0.00001 -0.00009 3.12801 D43 -1.02329 0.00000 -0.00007 -0.00001 -0.00009 -1.02338 D44 1.03984 0.00000 -0.00006 -0.00002 -0.00008 1.03976 D45 1.02352 0.00000 -0.00009 -0.00001 -0.00010 1.02343 D46 -3.12787 0.00000 -0.00008 -0.00001 -0.00009 -3.12796 D47 -1.06474 0.00000 -0.00007 -0.00002 -0.00009 -1.06483 D48 -0.02875 0.00000 0.00015 -0.00001 0.00014 -0.02861 D49 -3.13850 0.00000 0.00008 0.00001 0.00009 -3.13841 D50 2.04348 0.00000 0.00012 -0.00001 0.00011 2.04359 D51 -1.06627 0.00000 0.00005 0.00001 0.00006 -1.06621 D52 -2.13105 0.00000 0.00012 -0.00002 0.00011 -2.13094 D53 1.04239 0.00000 0.00006 0.00000 0.00006 1.04244 D54 1.00720 0.00000 0.00004 -0.00001 0.00003 1.00723 D55 3.10362 0.00000 0.00003 -0.00001 0.00002 3.10364 D56 -1.08913 0.00000 0.00000 -0.00001 -0.00001 -1.08913 D57 -1.13137 0.00000 0.00001 -0.00001 0.00000 -1.13137 D58 0.96505 0.00000 0.00001 -0.00001 -0.00001 0.96504 D59 3.05549 0.00000 -0.00002 -0.00001 -0.00003 3.05546 D60 3.08519 0.00000 0.00002 -0.00001 0.00001 3.08520 D61 -1.10158 0.00000 0.00001 -0.00001 0.00000 -1.10157 D62 0.98886 0.00000 -0.00002 0.00000 -0.00002 0.98884 D63 2.36977 0.00000 -0.00009 0.00007 -0.00002 2.36975 D64 -0.78742 0.00000 -0.00017 0.00006 -0.00011 -0.78752 D65 -1.76444 0.00000 -0.00007 0.00008 0.00001 -1.76443 D66 1.36155 0.00000 -0.00014 0.00007 -0.00007 1.36148 D67 0.30974 0.00000 -0.00009 0.00008 -0.00001 0.30973 D68 -2.84745 0.00000 -0.00016 0.00007 -0.00009 -2.84754 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00001 -0.01465 D70 3.13763 0.00000 -0.00001 -0.00001 -0.00002 3.13761 D71 3.10452 0.00000 -0.00001 0.00001 0.00000 3.10452 D72 -0.02640 0.00000 -0.00001 0.00000 -0.00001 -0.02641 D73 2.83192 0.00000 -0.00001 -0.00001 -0.00003 2.83189 D74 -0.30742 0.00000 -0.00001 0.00000 -0.00002 -0.30744 D75 -0.32084 0.00000 -0.00002 -0.00001 -0.00002 -0.32086 D76 2.82300 0.00000 -0.00002 0.00000 -0.00001 2.82299 D77 3.13267 0.00000 0.00001 0.00001 0.00003 3.13269 D78 -0.02743 0.00000 0.00005 0.00001 0.00005 -0.02738 D79 -0.01116 0.00000 0.00001 0.00000 0.00002 -0.01114 D80 3.11193 0.00000 0.00005 -0.00001 0.00004 3.11197 D81 -3.13631 0.00000 -0.00001 -0.00001 -0.00003 -3.13634 D82 -0.00128 0.00000 -0.00003 -0.00001 -0.00004 -0.00132 D83 0.00749 0.00000 -0.00001 0.00000 -0.00002 0.00747 D84 -3.14066 0.00000 -0.00003 0.00000 -0.00003 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00001 -0.00001 0.00000 3.13922 D87 -3.11606 0.00000 -0.00003 0.00001 -0.00003 -3.11608 D88 0.01588 0.00000 -0.00002 0.00000 -0.00002 0.01586 D89 3.13791 0.00000 -0.00002 -0.00001 -0.00003 3.13788 D90 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D91 0.00596 0.00000 -0.00003 0.00000 -0.00003 0.00593 D92 -3.13160 0.00000 -0.00002 0.00001 -0.00002 -3.13162 D93 -3.14152 0.00000 0.00002 0.00001 0.00003 -3.14150 D94 0.00326 0.00000 0.00004 0.00000 0.00004 0.00329 D95 -0.00397 0.00000 0.00001 0.00000 0.00002 -0.00395 D96 3.14082 0.00000 0.00003 -0.00001 0.00002 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13502 0.00000 0.00002 0.00000 0.00001 -3.13501 D99 3.13838 0.00000 -0.00002 0.00001 -0.00001 3.13838 D100 0.00337 0.00000 0.00000 0.00000 0.00001 0.00338 D101 -3.10966 0.00000 -0.00007 0.00002 -0.00005 -3.10971 D102 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00180 D104 3.13877 0.00000 0.00006 0.00000 0.00006 3.13883 D105 -0.02209 0.00000 0.00006 -0.00001 0.00005 -0.02205 D106 3.10875 0.00000 0.00008 -0.00001 0.00007 3.10881 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13911 0.00000 0.00001 -0.00001 0.00000 3.13911 D110 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D111 0.00217 0.00000 -0.00007 0.00000 -0.00006 0.00211 D112 -3.13740 0.00000 -0.00008 0.00000 -0.00008 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D115 -0.00083 0.00000 0.00002 0.00000 0.00002 -0.00081 D116 3.14025 0.00000 0.00002 0.00000 0.00002 3.14027 D117 0.00071 0.00000 -0.00001 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D119 -3.14037 0.00000 -0.00001 0.00001 -0.00001 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13173 0.00000 0.00001 0.00000 0.00000 3.13174 D122 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001467 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-1.303526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992923 7.927849 6.677667 2 9 0 -2.006162 10.812539 2.835516 3 9 0 2.413190 9.468289 0.000856 4 8 0 1.073016 8.393358 4.472314 5 7 0 1.116879 11.170542 5.083995 6 7 0 2.152678 10.907455 5.912745 7 7 0 2.697546 12.553290 4.461037 8 7 0 -0.511500 7.358106 6.486382 9 7 0 3.790062 4.281300 11.978001 10 6 0 3.071343 11.761192 5.500718 11 6 0 1.461838 12.147091 4.227265 12 6 0 -0.104890 10.396294 5.145681 13 6 0 -0.064362 9.169066 4.193957 14 6 0 -1.365229 8.319724 4.372527 15 6 0 -1.374080 7.104589 3.433810 16 6 0 -1.499554 7.859480 5.800690 17 6 0 -2.209311 7.235534 8.040779 18 6 0 -0.891034 7.006864 7.765456 19 6 0 2.997921 4.743620 11.268003 20 6 0 0.109580 6.428517 8.681383 21 6 0 -0.108426 6.397909 10.064239 22 6 0 0.832839 5.842971 10.916272 23 6 0 2.017474 5.315542 10.389351 24 6 0 2.251173 5.348291 9.010227 25 6 0 1.300428 5.902060 8.167175 26 6 0 0.063030 9.652196 2.751842 27 6 0 1.188621 9.324906 1.997861 28 6 0 1.314206 9.798892 0.702248 29 6 0 0.354181 10.599536 0.106116 30 6 0 -0.774429 10.932177 0.846917 31 6 0 -0.898424 10.457626 2.141431 32 1 0 4.042997 11.818798 5.970620 33 1 0 0.791042 12.526774 3.470105 34 1 0 0.903489 7.945439 5.320823 35 1 0 -2.219678 8.957490 4.136220 36 1 0 -2.757858 7.021922 8.945985 37 1 0 -1.011565 6.824971 10.485967 38 1 0 0.658258 5.824766 11.985823 39 1 0 3.169794 4.939731 8.604974 40 1 0 1.475151 5.923680 7.098005 41 1 0 1.961674 8.704657 2.431005 42 1 0 0.486852 10.952867 -0.909164 43 1 0 -1.557542 11.555519 0.432315 44 1 0 -0.946546 11.044987 4.901390 45 1 0 -0.209771 10.061697 6.178063 46 1 0 -0.495175 6.482278 3.614956 47 1 0 -2.270920 6.503581 3.600151 48 1 0 -1.365244 7.427044 2.390254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904820 0.000000 3 F 8.728048 5.419685 0.000000 4 O 4.648886 4.244158 4.790144 0.000000 5 N 5.472232 3.864868 5.515106 2.844086 0.000000 6 N 5.995028 5.174388 6.090115 3.092118 1.352376 7 N 7.660914 5.272324 5.430591 4.465900 2.190566 8 N 2.553165 5.243657 7.420831 2.763858 4.376411 9 N 9.348782 12.642718 13.124505 8.979237 10.106180 10 C 7.270148 5.812426 5.994919 4.048856 2.083856 11 C 6.606919 3.968000 5.093485 3.781765 1.344110 12 C 4.096454 3.020754 5.802685 2.419223 1.447751 13 C 4.035580 2.883912 4.879538 1.404576 2.488655 14 C 2.848969 2.997886 5.891279 2.441397 3.846324 15 C 3.717663 3.808724 5.631667 2.954268 5.045787 16 C 1.733180 4.215384 7.178852 2.944100 4.280479 17 C 1.717970 6.319097 9.539029 4.984794 5.940572 18 C 2.539573 6.327004 8.790081 4.077333 5.343984 19 C 8.191502 11.531672 12.231640 7.950298 9.115130 20 C 3.986025 7.607245 9.481476 4.743951 6.036775 21 C 4.704244 8.680138 10.819309 6.053697 7.005871 22 C 6.078564 9.902280 11.609770 6.934461 7.904375 23 C 6.760534 10.171875 11.194763 6.736192 7.952289 24 C 6.292495 9.279545 9.908047 5.590451 7.113405 25 C 4.975471 7.966990 8.980256 4.462094 6.107094 26 C 5.265389 2.373806 3.622844 2.358976 2.975720 27 C 6.429437 3.622341 2.346947 2.646519 3.596628 28 C 7.599855 4.074697 1.344996 4.030768 4.595657 29 C 7.843870 3.614722 2.351663 4.944454 5.068238 30 C 6.924258 2.342223 3.608282 4.796056 4.646148 31 C 5.600369 1.354548 4.065420 3.685213 3.637084 32 H 8.071157 6.887217 6.619611 4.774867 3.125462 33 H 6.764389 3.341505 4.901162 4.262519 2.133114 34 H 4.125937 4.781536 5.735880 0.974340 3.240820 35 H 2.849039 2.275659 6.231021 3.357535 4.114424 36 H 2.453818 7.229914 10.617900 6.047327 6.865829 37 H 4.432298 8.684430 11.342559 6.555101 7.252280 38 H 6.777212 10.756632 12.648892 7.951258 8.742018 39 H 7.114945 9.724559 9.752494 5.779524 7.445453 40 H 4.914983 7.361337 7.988348 3.627020 5.631532 41 H 6.571576 4.511155 2.587010 2.248013 3.719224 42 H 8.878039 4.500827 2.596707 5.987903 6.030113 43 H 7.363744 2.555123 4.506595 5.765474 5.379485 44 H 4.130300 2.333378 6.147279 3.360636 2.075290 45 H 3.542435 3.868256 6.737206 2.708963 2.046099 46 H 4.208161 4.652071 5.516934 2.616583 5.170745 47 H 3.467122 4.384277 6.609486 3.938761 5.954788 48 H 4.613248 3.474278 4.914516 3.348709 5.237456 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474906 6.433501 0.000000 9 N 9.130952 11.230501 7.624175 0.000000 10 C 1.320068 1.359440 5.761551 9.920713 0.000000 11 C 2.203361 1.321598 5.650845 11.285619 2.088325 12 C 2.438500 3.602085 3.345653 9.962148 3.475263 13 C 3.300227 4.376351 2.955456 9.966854 4.273100 14 C 4.630799 5.868310 2.474256 10.036390 5.727102 15 C 5.748473 6.879076 3.182218 10.375091 6.761498 16 C 4.758309 6.437560 1.302996 8.884963 6.017178 17 C 6.085925 8.072814 2.305154 7.760263 7.403972 18 C 5.283118 7.386470 1.379655 6.861989 6.590380 19 C 8.208902 10.364167 6.481934 1.159881 9.083683 20 C 5.648052 7.875388 2.463312 5.387409 6.879397 21 C 6.533260 8.783966 3.726326 4.831224 7.726672 22 C 7.240597 9.496082 4.871017 3.508739 8.328534 23 C 7.164340 9.380427 5.079463 2.595290 8.158173 24 C 6.364621 8.532666 4.247531 3.509178 7.356265 25 C 5.555427 7.741206 2.868488 4.831928 6.676494 26 C 3.991693 4.275322 4.420376 11.307488 4.588478 27 C 4.331303 4.332038 5.187054 11.480794 4.663704 28 C 5.392701 4.860950 6.538107 12.795166 5.473889 29 C 6.086571 5.317317 7.208610 13.880455 6.150946 30 C 5.850742 5.267304 6.681817 13.746627 6.093856 31 C 4.871794 4.764807 5.351199 12.525454 5.361263 32 H 2.099334 2.151408 6.395876 9.641913 1.080851 33 H 3.231523 2.148816 6.124514 12.221549 3.147900 34 H 3.268698 5.018981 1.925015 8.128728 4.392258 35 H 5.106457 6.100359 3.316499 10.930565 6.141457 36 H 6.957821 8.970632 3.347953 7.718768 8.264995 37 H 6.898802 9.103347 4.065831 5.634895 8.117212 38 H 8.059112 10.298259 5.827806 3.491495 9.117057 39 H 6.625432 8.681101 4.887627 3.492216 7.495228 40 H 5.167388 7.238756 2.525558 5.645404 6.259050 41 H 4.124478 4.412995 4.937193 10.679617 4.471791 42 H 7.022498 6.023918 8.283303 14.882877 6.958417 43 H 6.649875 5.944067 7.440712 14.656534 6.867138 44 H 3.262965 3.968412 4.036652 10.874803 4.124993 45 H 2.523265 4.196273 2.737792 9.113228 3.756699 46 H 5.645631 6.911332 3.002071 9.651325 6.644025 47 H 6.656607 7.875644 3.486560 10.576502 7.732684 48 H 6.074288 6.860963 4.184722 11.331274 6.938525 11 12 13 14 15 11 C 0.000000 12 C 2.522581 0.000000 13 C 3.346496 1.553548 0.000000 14 C 4.760479 2.549190 1.563818 0.000000 15 C 5.839421 3.921310 2.560323 1.535520 0.000000 16 C 5.443264 2.968089 2.521187 1.506492 2.487514 17 C 7.221054 4.774996 4.810134 3.917143 4.683900 18 C 6.669089 4.355397 4.256068 3.668846 4.359592 19 C 10.331647 8.891737 8.888435 8.909163 9.277022 20 C 7.373592 5.318876 5.260975 4.931325 5.495029 21 C 8.342007 6.338715 6.491646 6.137468 6.787037 22 C 9.213055 7.410250 7.553635 7.333922 7.902494 23 C 9.216838 7.603587 7.587265 7.527945 7.942473 24 C 8.350057 6.779976 6.569359 6.589085 6.879206 25 C 7.385754 5.594863 5.321884 5.229740 5.568107 26 C 3.218391 2.512438 1.526217 2.538115 3.003443 27 C 3.606885 3.567886 2.533197 3.629267 3.682282 28 C 4.238111 4.702640 3.806463 4.778939 4.684825 29 C 4.539351 5.064511 4.351076 5.133827 5.125923 30 C 4.231272 4.383472 3.849082 4.427627 4.658544 31 C 3.574330 3.107890 2.562988 3.125111 3.624824 32 H 3.132003 4.461951 5.200770 6.636742 7.616030 33 H 1.080471 2.854680 3.539758 4.812811 5.838593 34 H 4.377386 2.655973 1.924533 2.487255 3.074926 35 H 4.871900 2.749818 2.166445 1.092094 2.154451 36 H 8.144908 5.732969 5.869150 4.953809 5.683815 37 H 8.579863 6.488071 6.780956 6.303453 7.067002 38 H 10.040555 8.262494 8.509976 8.263268 8.882864 39 H 8.603923 7.243228 6.914052 7.064305 7.216255 40 H 6.853625 5.129559 4.619104 4.608364 4.789466 41 H 3.914939 3.808122 2.725527 3.871172 3.833158 42 H 5.362805 6.109098 5.433933 6.185459 6.093746 43 H 4.885516 5.066539 4.698371 5.102217 5.371537 44 H 2.733019 1.090351 2.190386 2.807500 4.226502 45 H 3.308891 1.090306 2.180507 2.762158 4.198932 46 H 6.024527 4.220777 2.782026 2.169589 1.092043 47 H 6.795290 4.715249 3.510885 2.171455 1.092338 48 H 5.800504 4.242325 2.824939 2.174001 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734815 6.613613 5.702112 0.000000 20 C 3.596576 2.537500 1.474665 4.227528 0.000000 21 C 4.716914 3.034753 2.503538 3.719557 1.400269 22 C 5.972900 4.411618 3.775451 2.453542 2.420887 23 C 6.316400 5.202680 4.266710 1.435409 2.792119 24 C 5.538515 4.939376 3.764809 2.453734 2.421042 25 C 4.155916 3.756647 2.486861 3.720027 1.399887 26 C 3.866649 6.243128 5.748421 10.258299 6.749351 27 C 4.882137 7.240737 6.554650 10.497489 7.363618 28 C 6.137807 8.534636 7.908692 11.833251 8.745121 29 C 6.585774 8.991489 8.551219 12.879007 9.538995 30 C 5.874278 8.214360 7.955367 12.693616 9.079828 31 C 4.527902 6.848548 6.598293 11.451012 7.747307 32 H 6.813586 8.023916 7.121855 8.900146 7.202440 33 H 5.697552 7.608574 7.193666 11.236326 8.050500 34 H 2.451994 4.194240 3.174503 7.071579 3.771565 35 H 2.120063 4.267414 4.329156 9.789912 5.699093 36 H 3.489658 1.079784 2.208825 6.611461 2.940127 37 H 4.822879 2.753562 2.729248 4.584711 2.161172 38 H 6.859452 5.077065 4.648565 2.675474 3.403657 39 H 6.179947 5.875696 4.633374 2.675766 3.404002 40 H 3.778784 4.023064 2.686561 4.593501 2.150983 41 H 4.903999 7.143179 6.283058 9.739413 6.904947 42 H 7.650947 10.059291 9.629047 13.897612 10.610875 43 H 6.517938 8.773585 8.655025 13.585519 9.854571 44 H 3.355893 5.095319 4.951000 9.787737 6.059336 45 H 2.579866 3.931293 3.509407 8.029864 4.423640 46 H 2.771804 4.805576 4.202207 8.590330 5.102676 47 H 2.697377 4.500969 4.416689 9.468585 5.611714 48 H 3.440366 5.716429 5.412414 10.249507 6.538385 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789327 2.426806 1.399167 0.000000 25 C 2.414454 2.789205 2.407535 1.386114 0.000000 26 C 8.005681 9.042163 8.997664 7.904363 6.702276 27 C 8.678484 9.580632 9.336975 8.131160 7.056119 28 C 10.061681 10.963909 10.697428 9.471445 8.420845 29 C 10.818128 11.820046 11.680413 10.509869 9.377758 30 C 10.293793 11.396282 11.419254 10.342808 9.121035 31 C 8.937353 10.064301 10.147496 9.121712 7.867511 32 H 7.961034 8.394945 8.119130 7.370028 6.881449 33 H 9.047355 10.006017 10.068861 9.184528 8.136878 34 H 5.091052 5.977826 5.817843 4.708835 3.526284 35 H 6.793398 8.061464 8.385636 7.534639 6.162419 36 H 2.942682 4.262049 5.272460 5.281625 4.281393 37 H 1.084388 2.133380 3.385674 3.873481 3.402040 38 H 2.146807 1.083858 2.157661 3.408603 3.873038 39 H 3.873301 3.408710 2.157099 1.083982 2.147621 40 H 3.395755 3.872756 3.390708 2.142400 1.083568 41 H 8.238487 9.025701 8.650115 7.391561 6.418368 42 H 11.896116 12.886880 12.719225 11.529025 10.418853 43 H 11.021562 12.176226 12.282533 11.252402 9.997882 44 H 6.996627 8.148987 8.469337 7.717532 6.493377 45 H 5.341907 6.429254 6.724697 6.024416 4.851788 46 H 6.461420 7.448594 7.318955 6.159327 4.927833 47 H 6.817036 7.974669 8.117573 7.145134 5.828727 48 H 7.844027 8.946164 8.937940 7.824560 6.542492 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378954 2.720462 2.394090 1.384319 32 H 5.558312 5.490881 6.267540 7.034655 7.088443 33 H 3.051083 3.546481 3.921234 3.901477 3.445948 34 H 3.196726 3.609198 4.993517 5.877001 5.634878 35 H 2.758600 4.040306 4.998845 5.055967 4.099713 36 H 7.296791 8.315940 9.604815 10.031321 9.209723 37 H 8.304496 9.118028 10.486876 11.128967 10.480299 38 H 10.013487 10.596775 11.980943 12.806964 12.337482 39 H 8.131326 8.173662 9.460852 10.592056 10.566634 40 H 5.897885 6.136930 7.479898 8.485677 8.319961 41 H 2.146070 1.081635 2.145964 3.402897 3.867485 42 H 3.908239 3.404928 2.147749 1.083161 2.162193 43 H 3.410146 3.868847 3.377209 2.162174 1.083382 44 H 2.753120 3.993506 4.929152 4.988484 4.059692 45 H 3.461373 4.469054 5.690002 6.121753 5.431178 46 H 3.332407 3.678409 4.770498 5.475872 5.248011 47 H 4.010079 4.742956 5.666573 5.989682 5.425150 48 H 2.668710 3.205944 3.956574 4.270645 3.875165 31 32 33 34 35 31 C 0.000000 32 H 6.397900 0.000000 33 H 2.983462 4.162814 0.000000 34 H 4.434694 5.028087 4.942311 0.000000 35 H 2.824057 7.125532 4.716771 3.490230 0.000000 36 H 7.846242 8.838239 8.537175 5.234515 5.212476 37 H 9.101663 8.418746 9.218583 5.621529 6.806355 38 H 10.990846 9.141529 10.837527 6.998543 8.928200 39 H 9.422046 7.417808 9.465124 4.995605 8.072086 40 H 7.124475 6.528189 7.565086 2.751850 5.623872 41 H 3.367034 5.153509 4.130217 3.169735 4.522764 42 H 3.386796 7.792780 4.663444 6.930437 6.063228 43 H 2.135622 7.880874 3.960726 6.556437 4.572427 44 H 2.822177 5.161160 2.695084 3.633972 2.562030 45 H 4.114049 4.606135 3.796218 2.540228 3.070525 46 H 4.258788 7.390710 6.181526 2.647089 3.061422 47 H 4.432390 8.586979 6.758061 3.888000 2.512303 48 H 3.076403 7.832981 5.641179 3.742208 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726907 2.457293 0.000000 39 H 6.291969 4.957422 4.303631 0.000000 40 H 4.747581 4.298182 4.956598 2.472029 0.000000 41 H 8.218915 8.789528 10.064155 7.331584 5.454487 42 H 11.095244 12.212035 13.878310 11.570428 9.507061 43 H 9.719919 11.124392 13.085673 11.528604 9.238304 44 H 5.985370 7.000019 8.945127 8.242266 6.075979 45 H 4.836773 5.447688 7.241211 6.598932 4.561627 46 H 5.816427 6.898905 8.475503 6.380574 4.040525 47 H 5.392933 7.007405 8.908443 7.556140 5.157937 48 H 6.714247 8.125771 9.936639 8.085546 5.700076 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950460 2.518393 0.000000 44 H 4.476348 5.985453 4.539448 0.000000 45 H 4.538412 7.176925 6.087825 1.771889 0.000000 46 H 3.518069 6.435697 6.082400 4.762033 4.411713 47 H 4.911873 6.909080 6.005512 4.906278 4.853262 48 H 3.564034 5.171832 4.573270 4.423870 4.756470 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774683 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318835 0.0729702 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4667973672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4243407185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000093 0.000009 0.000022 Rot= 1.000000 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3643 3502. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3657 3469. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000428 0.000001783 0.000001968 2 9 0.000000629 0.000001783 0.000001685 3 9 -0.000001962 -0.000000505 -0.000000628 4 8 -0.000001620 -0.000000946 -0.000000063 5 7 -0.000000260 -0.000001635 0.000002644 6 7 0.000001788 -0.000000370 -0.000001623 7 7 0.000005555 -0.000000749 0.000002190 8 7 -0.000000987 0.000000269 -0.000000231 9 7 -0.000002241 -0.000001864 -0.000003855 10 6 0.000001271 -0.000001648 -0.000002504 11 6 0.000002949 -0.000001396 -0.000000098 12 6 0.000001881 0.000000342 0.000000186 13 6 -0.000000114 0.000001180 -0.000000237 14 6 -0.000000233 -0.000000248 0.000001539 15 6 -0.000000076 0.000001922 0.000001556 16 6 -0.000000563 0.000000687 0.000000329 17 6 -0.000000156 0.000001464 0.000000541 18 6 -0.000000060 0.000001029 -0.000000518 19 6 0.000000940 -0.000003216 -0.000000790 20 6 0.000000016 -0.000000050 0.000000266 21 6 0.000001625 -0.000000830 0.000001050 22 6 0.000000522 -0.000000608 -0.000001839 23 6 0.000000624 -0.000002016 -0.000000632 24 6 -0.000001051 -0.000001301 -0.000000499 25 6 0.000000734 -0.000001679 -0.000000363 26 6 -0.000000775 0.000000732 0.000001460 27 6 0.000000234 -0.000000120 -0.000000333 28 6 -0.000001320 0.000000077 -0.000000756 29 6 -0.000000518 0.000000550 0.000000421 30 6 0.000000146 0.000001333 0.000000378 31 6 -0.000000855 0.000001182 0.000001178 32 1 0.000001441 -0.000002176 -0.000001442 33 1 0.000000423 0.000000181 -0.000001343 34 1 0.000000235 -0.000000655 -0.000000816 35 1 -0.000001024 0.000001788 0.000000341 36 1 0.000000316 0.000001496 0.000000805 37 1 0.000000546 0.000000155 0.000000729 38 1 0.000000578 -0.000001154 -0.000000481 39 1 -0.000001308 -0.000002378 -0.000001783 40 1 -0.000000907 -0.000001022 -0.000001043 41 1 -0.000001095 -0.000000596 -0.000000747 42 1 -0.000001051 0.000000651 0.000000372 43 1 -0.000000099 0.000001796 0.000001107 44 1 0.000000543 0.000001673 0.000000450 45 1 0.000002124 0.000000356 0.000000734 46 1 -0.000002913 0.000001213 0.000000065 47 1 -0.000002294 0.000001618 0.000000796 48 1 -0.000002062 0.000001905 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005555 RMS 0.000001344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003119 RMS 0.000000548 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 DE= -1.29D-08 DEPred=-1.30D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.59D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00050 0.00170 0.00260 0.00357 0.00542 Eigenvalues --- 0.00760 0.00808 0.00944 0.01237 0.01427 Eigenvalues --- 0.01595 0.01823 0.01883 0.01921 0.02033 Eigenvalues --- 0.02060 0.02133 0.02153 0.02172 0.02188 Eigenvalues --- 0.02207 0.02225 0.02240 0.02242 0.02262 Eigenvalues --- 0.02271 0.02308 0.02319 0.02370 0.02490 Eigenvalues --- 0.02519 0.02664 0.03120 0.04301 0.04528 Eigenvalues --- 0.04694 0.04901 0.05195 0.05436 0.05485 Eigenvalues --- 0.05597 0.05829 0.06580 0.06719 0.07236 Eigenvalues --- 0.08225 0.08360 0.08604 0.09399 0.11156 Eigenvalues --- 0.13803 0.14332 0.14680 0.15541 0.15760 Eigenvalues --- 0.15832 0.15922 0.15960 0.15997 0.16007 Eigenvalues --- 0.16016 0.16062 0.16127 0.16983 0.17980 Eigenvalues --- 0.18677 0.19193 0.19524 0.20808 0.21938 Eigenvalues --- 0.22011 0.22390 0.22901 0.23231 0.23280 Eigenvalues --- 0.23803 0.24054 0.24687 0.24786 0.25034 Eigenvalues --- 0.25227 0.25290 0.25456 0.26346 0.26513 Eigenvalues --- 0.28636 0.29131 0.29456 0.30518 0.31323 Eigenvalues --- 0.32779 0.33491 0.34018 0.34307 0.34449 Eigenvalues --- 0.34533 0.34767 0.34878 0.35271 0.35331 Eigenvalues --- 0.35468 0.35503 0.35568 0.35614 0.35698 Eigenvalues --- 0.35933 0.36033 0.36321 0.36395 0.37304 Eigenvalues --- 0.38170 0.39335 0.40953 0.41585 0.42510 Eigenvalues --- 0.42867 0.43699 0.44157 0.45568 0.45908 Eigenvalues --- 0.46342 0.46734 0.47129 0.47882 0.48054 Eigenvalues --- 0.48443 0.49113 0.49901 0.50846 0.52208 Eigenvalues --- 0.52593 0.53900 0.55819 0.57091 0.60332 Eigenvalues --- 0.62420 0.66786 1.27399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 RFO step: Lambda=-1.39717084D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.19297 0.01361 0.00007 0.79335 Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 -0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86041 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11322 0.00000 0.00000 0.00000 -0.00001 2.11321 A5 2.25530 0.00000 0.00001 0.00000 0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00001 -0.00001 0.00000 1.90044 A17 1.86047 0.00000 -0.00001 0.00000 -0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00001 0.00001 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91493 0.00000 0.00001 0.00000 0.00001 1.91495 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 -0.00001 0.00000 0.00000 1.92757 A27 1.94420 0.00000 -0.00001 0.00000 -0.00001 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 -0.00001 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00001 2.14655 A41 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0.00000 0.00001 -0.02204 D106 3.10881 0.00000 0.00001 0.00000 0.00001 3.10883 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13911 0.00000 0.00000 0.00000 0.00001 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 -0.00001 0.00000 3.13173 D122 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.662333D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927940 6.677690 2 9 0 -2.006188 10.812499 2.835538 3 9 0 2.413178 9.468357 0.000846 4 8 0 1.073022 8.393358 4.472303 5 7 0 1.116874 11.170538 5.083988 6 7 0 2.152647 10.907479 5.912776 7 7 0 2.697559 12.553278 4.461045 8 7 0 -0.511506 7.358052 6.486356 9 7 0 3.790028 4.281253 11.977998 10 6 0 3.071320 11.761211 5.500758 11 6 0 1.461861 12.147059 4.227235 12 6 0 -0.104893 10.396290 5.145675 13 6 0 -0.064360 9.169059 4.193953 14 6 0 -1.365217 8.319694 4.372513 15 6 0 -1.374026 7.104559 3.433800 16 6 0 -1.499550 7.859463 5.800677 17 6 0 -2.209283 7.235627 8.040803 18 6 0 -0.891025 7.006878 7.765455 19 6 0 2.997895 4.743587 11.268004 20 6 0 0.109583 6.428518 8.681382 21 6 0 -0.108415 6.397936 10.064241 22 6 0 0.832840 5.842986 10.916273 23 6 0 2.017460 5.315525 10.389352 24 6 0 2.251155 5.348253 9.010229 25 6 0 1.300417 5.902028 8.167174 26 6 0 0.063026 9.652201 2.751845 27 6 0 1.188624 9.324943 1.997861 28 6 0 1.314192 9.798933 0.702246 29 6 0 0.354145 10.599556 0.106123 30 6 0 -0.774470 10.932169 0.846929 31 6 0 -0.898448 10.457613 2.141443 32 1 0 4.042953 11.818843 5.970699 33 1 0 0.791089 12.526702 3.470028 34 1 0 0.903498 7.945415 5.320800 35 1 0 -2.219675 8.957441 4.136182 36 1 0 -2.757824 7.022081 8.946029 37 1 0 -1.011547 6.825016 10.485970 38 1 0 0.658258 5.824790 11.985823 39 1 0 3.169761 4.939663 8.604975 40 1 0 1.475137 5.923632 7.098003 41 1 0 1.961693 8.704706 2.430995 42 1 0 0.486800 10.952891 -0.909158 43 1 0 -1.557599 11.555491 0.432327 44 1 0 -0.946549 11.044986 4.901382 45 1 0 -0.209763 10.061694 6.178059 46 1 0 -0.495116 6.482265 3.614962 47 1 0 -2.270859 6.503534 3.600127 48 1 0 -1.365180 7.427016 2.390243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904732 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648868 4.244147 4.790153 0.000000 5 N 5.472154 3.864872 5.515084 2.844083 0.000000 6 N 5.994938 5.174392 6.090145 3.092145 1.352374 7 N 7.660839 5.272364 5.430560 4.465891 2.190569 8 N 2.553163 5.243639 7.420849 2.763873 4.376449 9 N 9.348772 12.642701 13.124555 8.979253 10.106205 10 C 7.270059 5.812447 5.994945 4.048871 2.083855 11 C 6.606852 3.968027 5.093409 3.781736 1.344112 12 C 4.096381 3.020743 5.802672 2.419226 1.447750 13 C 4.035543 2.883901 4.879540 1.404574 2.488653 14 C 2.848969 2.997868 5.891279 2.441392 3.846333 15 C 3.717727 3.808722 5.631663 2.954241 5.045779 16 C 1.733176 4.215347 7.178859 2.944104 4.280483 17 C 1.717967 6.319022 9.539032 4.984783 5.940505 18 C 2.539570 6.326960 8.790096 4.077334 5.343967 19 C 8.191494 11.531653 12.231688 7.950315 9.115152 20 C 3.986023 7.607212 9.481501 4.743960 6.036773 21 C 4.704235 8.680096 10.819326 6.053699 7.005853 22 C 6.078553 9.902243 11.609794 6.934466 7.904367 23 C 6.760528 10.171852 11.194805 6.736207 7.952303 24 C 6.292496 9.279535 9.908103 5.590477 7.113435 25 C 4.975475 7.966976 8.980304 4.462119 6.107120 26 C 5.265353 2.373804 3.622845 2.358973 2.975707 27 C 6.429422 3.622341 2.346948 2.646522 3.596602 28 C 7.599834 4.074699 1.344996 4.030773 4.595638 29 C 7.843830 3.614723 2.351661 4.944454 5.068226 30 C 6.924200 2.342224 3.608282 4.796053 4.646146 31 C 5.600309 1.354548 4.065421 3.685208 3.637081 32 H 8.071061 6.887240 6.619675 4.774896 3.125459 33 H 6.764332 3.341531 4.901007 4.262461 2.133116 34 H 4.125928 4.781524 5.735887 0.974340 3.240837 35 H 2.849034 2.275630 6.231000 3.357532 4.114449 36 H 2.453813 7.229822 10.617901 6.047314 6.865736 37 H 4.432285 8.684380 11.342566 6.555098 7.252251 38 H 6.777196 10.756591 12.648913 7.951261 8.742007 39 H 7.114948 9.724560 9.752565 5.779559 7.445502 40 H 4.914994 7.361335 7.988405 3.627056 5.631574 41 H 6.571580 4.511156 2.587011 2.248024 3.719195 42 H 8.877997 4.500828 2.596705 5.987904 6.030105 43 H 7.363677 2.555130 4.506592 5.765471 5.379493 44 H 4.130224 2.333366 6.147257 3.360642 2.075289 45 H 3.542362 3.868243 6.737197 2.708965 2.046092 46 H 4.208223 4.652071 5.516952 2.616556 5.170730 47 H 3.467226 4.384270 6.609478 3.938739 5.954788 48 H 4.613303 3.474287 4.914497 3.348675 5.237443 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474945 6.433533 0.000000 9 N 9.130981 11.230515 7.624173 0.000000 10 C 1.320068 1.359437 5.761585 9.920734 0.000000 11 C 2.203360 1.321601 5.650876 11.285637 2.088324 12 C 2.438493 3.602090 3.345691 9.962165 3.475259 13 C 3.300239 4.376354 2.955469 9.966861 4.273112 14 C 4.630811 5.868323 2.474249 10.036382 5.727114 15 C 5.748474 6.879068 3.182184 10.375058 6.761496 16 C 4.758310 6.437564 1.302997 8.884961 6.017179 17 C 6.085838 8.072742 2.305156 7.760256 7.403885 18 C 5.283091 7.386448 1.379657 6.861984 6.590350 19 C 8.208927 10.364177 6.481935 1.159879 9.083698 20 C 5.648042 7.875375 2.463316 5.387402 6.879380 21 C 6.533226 8.783935 3.726334 4.831218 7.726630 22 C 7.240577 9.496060 4.871022 3.508737 8.328504 23 C 7.164353 9.380428 5.079465 2.595286 8.158177 24 C 6.364661 8.532687 4.247531 3.509170 7.356297 25 C 5.555461 7.741222 2.868487 4.831921 6.676519 26 C 3.991707 4.275321 4.420382 11.307499 4.588494 27 C 4.331319 4.332009 5.187069 11.480821 4.663715 28 C 5.392727 4.860935 6.538118 12.795200 5.473916 29 C 6.086596 5.317327 7.208611 13.880478 6.150982 30 C 5.850763 5.267334 6.681811 13.746637 6.093893 31 C 4.871808 4.764832 5.351193 12.525456 5.361289 32 H 2.099332 2.151403 6.395909 9.641933 1.080850 33 H 3.231523 2.148825 6.124535 12.221564 3.147903 34 H 3.268735 5.018987 1.925033 8.128741 4.392282 35 H 5.106479 6.100390 3.316505 10.930569 6.141483 36 H 6.957705 8.970530 3.347957 7.718766 8.264875 37 H 6.898748 9.103305 4.065844 5.634891 8.117152 38 H 8.059084 10.298232 5.827811 3.491497 9.117019 39 H 6.625503 8.681144 4.887625 3.492209 7.495291 40 H 5.167447 7.238788 2.525553 5.645395 6.259099 41 H 4.124496 4.412947 4.937220 10.679654 4.471794 42 H 7.022528 6.023934 8.283303 14.882905 6.958459 43 H 6.649900 5.944116 7.440703 14.656540 6.867183 44 H 3.262950 3.968421 4.036693 10.874822 4.124986 45 H 2.523233 4.196265 2.737842 9.113239 3.756674 46 H 5.645628 6.911311 3.002028 9.651284 6.644017 47 H 6.656612 7.875643 3.486523 10.576465 7.732687 48 H 6.074288 6.860949 4.184693 11.331243 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346483 1.553549 0.000000 14 C 4.760483 2.549205 1.563820 0.000000 15 C 5.839401 3.921314 2.560316 1.535517 0.000000 16 C 5.443267 2.968094 2.521185 1.506489 2.487517 17 C 7.220995 4.774935 4.810105 3.917142 4.683942 18 C 6.669073 4.355383 4.256058 3.668841 4.359594 19 C 10.331662 8.891752 8.888442 8.909157 9.276995 20 C 7.373587 5.318875 5.260973 4.931321 5.495020 21 C 8.341991 6.338701 6.491636 6.137464 6.787034 22 C 9.213047 7.410244 7.553629 7.333916 7.902482 23 C 9.216845 7.603598 7.587270 7.527940 7.942451 24 C 8.350077 6.780001 6.569375 6.589083 6.879179 25 C 7.385770 5.594885 5.321898 5.229738 5.568084 26 C 3.218358 2.512426 1.526213 2.538113 3.003442 27 C 3.606814 3.567871 2.533197 3.629270 3.682283 28 C 4.238047 4.702627 3.806463 4.778937 4.684822 29 C 4.539314 5.064496 4.351071 5.133816 5.125916 30 C 4.231265 4.383459 3.849075 4.427612 4.658537 31 C 3.574327 3.107877 2.562981 3.125099 3.624822 32 H 3.132001 4.461945 5.200789 6.636757 7.616036 33 H 1.080475 2.854686 3.539721 4.812800 5.838550 34 H 4.377381 2.655995 1.924536 2.487247 3.074887 35 H 4.871925 2.749847 2.166449 1.092095 2.154446 36 H 8.144824 5.732889 5.869113 4.953806 5.683869 37 H 8.579840 6.488048 6.780943 6.303451 7.067011 38 H 10.040546 8.262484 8.509968 8.263261 8.882854 39 H 8.603958 7.243266 6.914076 7.064302 7.216220 40 H 6.853651 5.129595 4.619128 4.608363 4.789436 41 H 3.914857 3.808113 2.725534 3.871183 3.833160 42 H 5.362772 6.109085 5.433928 6.185446 6.093736 43 H 4.885531 5.066532 4.698366 5.102201 5.371530 44 H 2.733035 1.090354 2.190392 2.807526 4.226523 45 H 3.308895 1.090307 2.180509 2.762179 4.198943 46 H 6.024494 4.220775 2.782021 2.169586 1.092040 47 H 6.795280 4.715259 3.510881 2.171452 1.092338 48 H 5.800475 4.242324 2.824927 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734815 6.613607 5.702108 0.000000 20 C 3.596579 2.537501 1.474666 4.227523 0.000000 21 C 4.716916 3.034745 2.503539 3.719553 1.400270 22 C 5.972901 4.411608 3.775448 2.453540 2.420885 23 C 6.316402 5.202676 4.266709 1.435407 2.792116 24 C 5.538519 4.939380 3.764810 2.453730 2.421041 25 C 4.155921 3.756654 2.486863 3.720022 1.399887 26 C 3.866643 6.243100 5.748411 10.258309 6.749348 27 C 4.882143 7.240730 6.554655 10.497516 7.363631 28 C 6.137807 8.534625 7.908695 11.833284 8.745135 29 C 6.585760 8.991459 8.551207 12.879029 9.538996 30 C 5.874255 8.214313 7.955343 12.693624 9.079817 31 C 4.527880 6.848498 6.598267 11.451013 7.747292 32 H 6.813585 8.023818 7.121818 8.900159 7.202416 33 H 5.697549 7.608527 7.193653 11.236338 8.050497 34 H 2.452001 4.194237 3.174508 7.071593 3.771576 35 H 2.120065 4.267413 4.329160 9.789917 5.699099 36 H 3.489656 1.079783 2.208828 6.611460 2.940132 37 H 4.822883 2.753546 2.729250 4.584708 2.161176 38 H 6.859451 5.077050 4.648561 2.675475 3.403655 39 H 6.179951 5.875702 4.633375 2.675763 3.404000 40 H 3.778791 4.023078 2.686566 4.593497 2.150985 41 H 4.904018 7.143192 6.283079 9.739451 6.904975 42 H 7.650933 10.059261 9.629036 13.897638 10.610877 43 H 6.517911 8.773529 8.654996 13.585524 9.854555 44 H 3.355905 5.095260 4.950991 9.787755 6.059339 45 H 2.579882 3.931228 3.509394 8.029874 4.423638 46 H 2.771806 4.805620 4.202207 8.590295 5.102662 47 H 2.697384 4.501039 4.416701 9.468554 5.611710 48 H 3.440367 5.716465 5.412416 10.249481 6.538376 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407625 1.399710 0.000000 24 C 2.789326 2.426804 1.399165 0.000000 25 C 2.414455 2.789203 2.407532 1.386114 0.000000 26 C 8.005670 9.042157 8.997671 7.904381 6.702292 27 C 8.678488 9.580640 9.336997 8.131196 7.056151 28 C 10.061686 10.963920 10.697455 9.471485 8.420879 29 C 10.818118 11.820044 11.680428 10.509897 9.377780 30 C 10.293771 11.396267 11.419256 10.342823 9.121045 31 C 8.937329 10.064282 10.147492 9.121720 7.867515 32 H 7.960978 8.394902 8.119129 7.370063 6.881476 33 H 9.047349 10.006016 10.068868 9.184539 8.136885 34 H 5.091059 5.977835 5.817856 4.708855 3.526304 35 H 6.793406 8.061470 8.385642 7.534646 6.162426 36 H 2.942673 4.262040 5.272462 5.281637 4.281407 37 H 1.084389 2.133378 3.385673 3.873482 3.402043 38 H 2.146803 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157098 1.083981 2.147619 40 H 3.395758 3.872756 3.390707 2.142400 1.083569 41 H 8.238506 9.025724 8.650151 7.391609 6.418414 42 H 11.896108 12.886880 12.719243 11.529057 10.418877 43 H 11.021536 12.176207 12.282531 11.252413 9.997887 44 H 6.996617 8.148984 8.469350 7.717558 6.493402 45 H 5.341891 6.429244 6.724703 6.024436 4.851808 46 H 6.461412 7.448575 7.318926 6.159293 4.927803 47 H 6.817043 7.974663 8.117550 7.145102 5.828700 48 H 7.844024 8.946152 8.937920 7.824536 6.542472 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825258 2.428923 1.384936 0.000000 30 C 2.443036 2.785957 2.380685 1.390395 0.000000 31 C 1.394888 2.378955 2.720463 2.394090 1.384319 32 H 5.558343 5.490917 6.267597 7.034716 7.088496 33 H 3.051002 3.546346 3.921093 3.901368 3.445890 34 H 3.196723 3.609199 4.993520 5.876999 5.634873 35 H 2.758587 4.040294 4.998823 5.055934 4.099677 36 H 7.296755 8.315928 9.604799 10.031282 9.209663 37 H 8.304479 9.118025 10.486872 11.128949 10.480268 38 H 10.013477 10.596780 11.980950 12.806958 12.337463 39 H 8.131356 8.173710 9.460907 10.592099 10.566663 40 H 5.897912 6.136974 7.479944 8.485710 8.319981 41 H 2.146073 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404928 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162172 1.083382 44 H 2.753107 3.993488 4.929131 4.988459 4.059671 45 H 3.461364 4.469043 5.689992 6.121740 5.431166 46 H 3.332415 3.678426 4.770513 5.475882 5.248018 47 H 4.010075 4.742955 5.666564 5.989666 5.425134 48 H 2.668703 3.205933 3.956559 4.270631 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397937 0.000000 33 H 2.983421 4.162816 0.000000 34 H 4.434688 5.028120 4.942285 0.000000 35 H 2.824029 7.125558 4.716787 3.490233 0.000000 36 H 7.846180 8.838103 8.537108 5.234511 5.212470 37 H 9.101631 8.418666 9.218577 5.621536 6.806366 38 H 10.990824 9.141474 10.837529 6.998552 8.928206 39 H 9.422067 7.417883 9.465142 4.995628 8.072092 40 H 7.124491 6.528246 7.565094 2.751877 5.623878 41 H 3.367036 5.153542 4.130079 3.169744 4.522762 42 H 3.386795 7.792852 4.663341 6.930435 6.063191 43 H 2.135625 7.880933 3.960709 6.556433 4.572390 44 H 2.822159 5.161146 2.695114 3.633996 2.562074 45 H 4.114038 4.606100 3.796235 2.540252 3.070567 46 H 4.258794 7.390713 6.181468 2.647039 3.061416 47 H 4.432382 8.586986 6.758032 3.887966 2.512297 48 H 3.076403 7.832989 5.641119 3.742166 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726888 2.457287 0.000000 39 H 6.291983 4.957423 4.303631 0.000000 40 H 4.747605 4.298187 4.956597 2.472026 0.000000 41 H 8.218925 8.789540 10.064174 7.331644 5.454546 42 H 11.095205 12.212016 13.878306 11.570476 9.507096 43 H 9.719849 11.124356 13.085650 11.528629 9.238319 44 H 5.985286 7.000000 8.945120 8.242305 6.076016 45 H 4.836685 5.447664 7.241198 6.598963 4.561660 46 H 5.816486 6.898907 8.475486 6.380531 4.040487 47 H 5.393023 7.007428 8.908441 7.556093 5.157897 48 H 6.714295 8.125778 9.936629 8.085513 5.700050 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518388 0.000000 44 H 4.476337 5.985428 4.539432 0.000000 45 H 4.538406 7.176913 6.087818 1.771898 0.000000 46 H 3.518087 6.435707 6.082405 4.762047 4.411712 47 H 4.911876 6.909060 6.005494 4.906306 4.853283 48 H 3.564020 5.171815 4.573265 4.423887 4.756477 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729701 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4694066742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4269499091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000069 0.000023 -0.000015 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3663 3513. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000001995 0.000002633 0.000001093 2 9 0.000000328 0.000002122 0.000001038 3 9 -0.000001473 -0.000000669 -0.000000660 4 8 0.000000188 -0.000000606 0.000000680 5 7 0.000001396 -0.000001416 0.000000271 6 7 0.000002281 -0.000000281 0.000000504 7 7 0.000002008 -0.000001601 -0.000000819 8 7 -0.000001484 0.000001608 0.000001684 9 7 0.000000913 -0.000003747 -0.000000865 10 6 0.000002016 -0.000001796 -0.000000840 11 6 0.000002063 -0.000000317 0.000000125 12 6 0.000000934 -0.000000008 0.000000241 13 6 -0.000000910 0.000001446 0.000000431 14 6 -0.000001515 0.000002139 -0.000000242 15 6 -0.000002808 0.000001822 0.000000226 16 6 0.000002202 0.000000334 0.000001305 17 6 0.000000646 0.000001418 0.000000545 18 6 0.000000627 0.000000127 -0.000001063 19 6 -0.000000989 -0.000001896 -0.000002734 20 6 -0.000000669 0.000000604 -0.000000164 21 6 -0.000000491 -0.000000456 -0.000000795 22 6 0.000000761 -0.000001200 0.000000179 23 6 0.000000424 -0.000002133 -0.000000013 24 6 -0.000000938 -0.000001928 -0.000001828 25 6 0.000000269 -0.000000788 -0.000001481 26 6 -0.000000081 -0.000000022 -0.000000769 27 6 -0.000000543 -0.000000283 -0.000001520 28 6 -0.000001081 -0.000000243 0.000001084 29 6 -0.000001523 0.000000986 -0.000000265 30 6 0.000000222 0.000001496 0.000000209 31 6 -0.000000897 0.000001413 0.000000446 32 1 0.000002519 -0.000002521 -0.000001272 33 1 0.000002158 0.000000349 0.000000632 34 1 -0.000000256 -0.000000442 -0.000000665 35 1 -0.000000261 0.000001374 0.000001467 36 1 0.000000589 0.000001205 0.000000983 37 1 0.000001539 0.000000017 0.000000199 38 1 0.000001095 -0.000000982 -0.000000458 39 1 -0.000000947 -0.000002228 -0.000001595 40 1 -0.000001386 -0.000001109 -0.000000265 41 1 -0.000001184 -0.000000598 -0.000000375 42 1 -0.000000970 0.000000657 0.000000496 43 1 -0.000000164 0.000001907 0.000001514 44 1 0.000001185 -0.000000270 0.000001294 45 1 0.000001059 0.000000581 0.000000489 46 1 -0.000001110 0.000000125 0.000000063 47 1 -0.000001920 0.000001977 0.000000602 48 1 -0.000001827 0.000001200 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001706 RMS 0.000000405 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 DE= -1.07D-10 DEPred=-2.66D-10 R= 4.01D-01 Trust test= 4.01D-01 RLast= 2.85D-04 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00127 0.00200 0.00322 0.00415 0.00580 Eigenvalues --- 0.00824 0.00874 0.00979 0.01326 0.01560 Eigenvalues --- 0.01645 0.01730 0.01856 0.01891 0.02035 Eigenvalues --- 0.02121 0.02153 0.02166 0.02180 0.02190 Eigenvalues --- 0.02208 0.02229 0.02241 0.02249 0.02268 Eigenvalues --- 0.02273 0.02303 0.02323 0.02419 0.02498 Eigenvalues --- 0.02536 0.02817 0.03143 0.04419 0.04798 Eigenvalues --- 0.04910 0.05140 0.05369 0.05431 0.05486 Eigenvalues --- 0.05592 0.05881 0.06575 0.06999 0.07407 Eigenvalues --- 0.08284 0.08442 0.08744 0.09449 0.12159 Eigenvalues --- 0.13971 0.14102 0.14478 0.15542 0.15765 Eigenvalues --- 0.15826 0.15920 0.15960 0.15994 0.16004 Eigenvalues --- 0.16018 0.16058 0.16135 0.17052 0.18389 Eigenvalues --- 0.18912 0.19282 0.19711 0.21439 0.21813 Eigenvalues --- 0.22016 0.22335 0.22657 0.23163 0.23482 Eigenvalues --- 0.23818 0.24168 0.24419 0.24763 0.25042 Eigenvalues --- 0.25278 0.25327 0.25422 0.26533 0.26812 Eigenvalues --- 0.28519 0.29271 0.29667 0.30889 0.31547 Eigenvalues --- 0.32728 0.33303 0.33871 0.34423 0.34493 Eigenvalues --- 0.34582 0.34686 0.34895 0.35337 0.35373 Eigenvalues --- 0.35478 0.35505 0.35573 0.35627 0.35708 Eigenvalues --- 0.35934 0.36083 0.36208 0.36409 0.37394 Eigenvalues --- 0.37759 0.39602 0.40324 0.41199 0.42420 Eigenvalues --- 0.42902 0.43681 0.44789 0.45494 0.45906 Eigenvalues --- 0.46484 0.46840 0.47152 0.47538 0.48186 Eigenvalues --- 0.48357 0.49089 0.49716 0.50880 0.52143 Eigenvalues --- 0.52403 0.53356 0.54914 0.55940 0.60566 Eigenvalues --- 0.62373 0.66613 1.27977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-9.43474024D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12607 0.17492 0.01265 0.00007 0.68630 Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.874944D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927895 6.677679 2 9 0 -2.006177 10.812523 2.835533 3 9 0 2.413173 9.468320 0.000845 4 8 0 1.073035 8.393396 4.472323 5 7 0 1.116860 11.170580 5.083986 6 7 0 2.152640 10.907541 5.912772 7 7 0 2.697543 12.553301 4.460994 8 7 0 -0.511486 7.358101 6.486381 9 7 0 3.789993 4.281170 11.978001 10 6 0 3.071311 11.761260 5.500723 11 6 0 1.461842 12.147081 4.227206 12 6 0 -0.104898 10.396316 5.145682 13 6 0 -0.064354 9.169084 4.193962 14 6 0 -1.365205 8.319713 4.372525 15 6 0 -1.374004 7.104572 3.433818 16 6 0 -1.499537 7.859481 5.800689 17 6 0 -2.209287 7.235586 8.040793 18 6 0 -0.891017 7.006886 7.765464 19 6 0 2.997873 4.743526 11.268005 20 6 0 0.109590 6.428525 8.681391 21 6 0 -0.108401 6.397952 10.064251 22 6 0 0.832846 5.842984 10.916281 23 6 0 2.017451 5.315490 10.389357 24 6 0 2.251137 5.348208 9.010231 25 6 0 1.300409 5.902005 8.167180 26 6 0 0.063030 9.652210 2.751847 27 6 0 1.188624 9.324936 1.997863 28 6 0 1.314189 9.798909 0.702243 29 6 0 0.354143 10.599527 0.106111 30 6 0 -0.774466 10.932156 0.846916 31 6 0 -0.898444 10.457618 2.141437 32 1 0 4.042950 11.818898 5.970651 33 1 0 0.791064 12.526715 3.470000 34 1 0 0.903510 7.945456 5.320822 35 1 0 -2.219667 8.957454 4.136192 36 1 0 -2.757835 7.021991 8.946003 37 1 0 -1.011520 6.825056 10.485982 38 1 0 0.658271 5.824800 11.985833 39 1 0 3.169730 4.939591 8.604973 40 1 0 1.475119 5.923596 7.098007 41 1 0 1.961692 8.704705 2.431007 42 1 0 0.486800 10.952848 -0.909175 43 1 0 -1.557594 11.555480 0.432313 44 1 0 -0.946571 11.044994 4.901401 45 1 0 -0.209753 10.061719 6.178067 46 1 0 -0.495081 6.482293 3.614976 47 1 0 -2.270826 6.503535 3.600154 48 1 0 -1.365170 7.427024 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648879 4.244150 4.790151 0.000000 5 N 5.472198 3.864854 5.515109 2.844082 0.000000 6 N 5.994990 5.174377 6.090165 3.092146 1.352375 7 N 7.660885 5.272325 5.430552 4.465867 2.190570 8 N 2.553165 5.243645 7.420837 2.763869 4.376439 9 N 9.348775 12.642740 13.124573 8.979279 10.106288 10 C 7.270111 5.812420 5.994946 4.048854 2.083856 11 C 6.606892 3.967991 5.093419 3.781720 1.344112 12 C 4.096419 3.020741 5.802689 2.419221 1.447751 13 C 4.035561 2.883903 4.879540 1.404576 2.488653 14 C 2.848970 2.997880 5.891266 2.441394 3.846331 15 C 3.717701 3.808738 5.631635 2.954245 5.045778 16 C 1.733180 4.215363 7.178847 2.944104 4.280487 17 C 1.717968 6.319055 9.539025 4.984791 5.940551 18 C 2.539572 6.326979 8.790087 4.077338 5.343991 19 C 8.191496 11.531688 12.231698 7.950336 9.115226 20 C 3.986024 7.607231 9.481494 4.743964 6.036805 21 C 4.704243 8.680112 10.819317 6.053696 7.005875 22 C 6.078561 9.902265 11.609791 6.934471 7.904405 23 C 6.760531 10.171883 11.194810 6.736224 7.952365 24 C 6.292492 9.279566 9.908109 5.590501 7.113509 25 C 4.975470 7.967003 8.980304 4.462139 6.107181 26 C 5.265367 2.373804 3.622844 2.358975 2.975714 27 C 6.429424 3.622341 2.346947 2.646523 3.596624 28 C 7.599835 4.074699 1.344996 4.030772 4.595660 29 C 7.843838 3.614724 2.351662 4.944455 5.068242 30 C 6.924218 2.342226 3.608282 4.796055 4.646151 31 C 5.600331 1.354548 4.065421 3.685210 3.637080 32 H 8.071116 6.887212 6.619665 4.774876 3.125460 33 H 6.764370 3.341491 4.901026 4.262451 2.133118 34 H 4.125935 4.781528 5.735883 0.974340 3.240839 35 H 2.849040 2.275648 6.230994 3.357535 4.114445 36 H 2.453815 7.229865 10.617895 6.047324 6.865801 37 H 4.432299 8.684389 11.342551 6.555086 7.252252 38 H 6.777207 10.756610 12.648907 7.951261 8.742035 39 H 7.114940 9.724596 9.752578 5.779592 7.445593 40 H 4.914982 7.361366 7.988411 3.627092 5.631649 41 H 6.571574 4.511155 2.587011 2.248021 3.719218 42 H 8.878004 4.500829 2.596705 5.987904 6.030120 43 H 7.363698 2.555128 4.506594 5.765472 5.379489 44 H 4.130244 2.333371 6.147294 3.360638 2.075296 45 H 3.542414 3.868253 6.737205 2.708950 2.046091 46 H 4.208205 4.652078 5.516905 2.616552 5.170723 47 H 3.467181 4.384297 6.609449 3.938738 5.954786 48 H 4.613277 3.474300 4.914475 3.348688 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474943 6.433519 0.000000 9 N 9.131086 11.230628 7.624180 0.000000 10 C 1.320067 1.359437 5.761577 9.920856 0.000000 11 C 2.203360 1.321601 5.650861 11.285729 2.088324 12 C 2.438494 3.602091 3.345675 9.962217 3.475260 13 C 3.300242 4.376335 2.955465 9.966893 4.273101 14 C 4.630815 5.868306 2.474252 10.036392 5.727107 15 C 5.748478 6.879043 3.182193 10.375044 6.761484 16 C 4.758322 6.437562 1.302996 8.884966 6.017185 17 C 6.085896 8.072796 2.305154 7.760254 7.403945 18 C 5.283126 7.386475 1.379655 6.861986 6.590384 19 C 8.209021 10.364275 6.481939 1.159880 9.083806 20 C 5.648088 7.875414 2.463315 5.387405 6.879426 21 C 6.533259 8.783970 3.726328 4.831220 7.726670 22 C 7.240628 9.496114 4.871019 3.508737 8.328564 23 C 7.164435 9.380508 5.079469 2.595287 8.158266 24 C 6.364758 8.532773 4.247538 3.509174 7.356397 25 C 5.555542 7.741288 2.868495 4.831925 6.676597 26 C 3.991713 4.275298 4.420378 11.307530 4.588482 27 C 4.331336 4.331996 5.187061 11.480847 4.663712 28 C 5.392743 4.860921 6.538110 12.795224 5.473912 29 C 6.086606 5.317308 7.208606 13.880507 6.150973 30 C 5.850765 5.267306 6.681810 13.746671 6.093877 31 C 4.871807 4.764804 5.351194 12.525491 5.361272 32 H 2.099332 2.151403 6.395903 9.642074 1.080850 33 H 3.231524 2.148822 6.124521 12.221647 3.147901 34 H 3.268743 5.018974 1.925027 8.128764 4.392276 35 H 5.106481 6.100375 3.316504 10.930582 6.141476 36 H 6.957783 8.970610 3.347954 7.718755 8.264960 37 H 6.898757 9.103320 4.065831 5.634892 8.117169 38 H 8.059124 10.298280 5.827806 3.491495 9.117071 39 H 6.625621 8.681251 4.887635 3.492214 7.495413 40 H 5.167545 7.238864 2.525568 5.645401 6.259190 41 H 4.124517 4.412938 4.937207 10.679674 4.471794 42 H 7.022537 6.023914 8.283298 14.882932 6.958449 43 H 6.649894 5.944081 7.440703 14.656575 6.867160 44 H 3.262954 3.968440 4.036662 10.874862 4.124997 45 H 2.523231 4.196271 2.737819 9.113284 3.756676 46 H 5.645627 6.911276 3.002044 9.651268 6.643996 47 H 6.656615 7.875621 3.486526 10.576424 7.732675 48 H 6.074296 6.860925 4.184702 11.331235 6.938512 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346467 1.553548 0.000000 14 C 4.760468 2.549201 1.563819 0.000000 15 C 5.839382 3.921312 2.560315 1.535518 0.000000 16 C 5.443264 2.968094 2.521186 1.506490 2.487513 17 C 7.221040 4.774970 4.810121 3.917142 4.683917 18 C 6.669094 4.355396 4.256066 3.668842 4.359584 19 C 10.331741 8.891797 8.888469 8.909165 9.276979 20 C 7.373618 5.318892 5.260983 4.931323 5.495009 21 C 8.342016 6.338710 6.491641 6.137464 6.787025 22 C 9.213088 7.410264 7.553640 7.333919 7.902471 23 C 9.216911 7.603636 7.587293 7.527947 7.942437 24 C 8.350150 6.780047 6.569402 6.589089 6.879160 25 C 7.385826 5.594923 5.321921 5.229743 5.568066 26 C 3.218345 2.512437 1.526215 2.538109 3.003433 27 C 3.606816 3.567887 2.533198 3.629260 3.682261 28 C 4.238052 4.702643 3.806463 4.778926 4.684798 29 C 4.539312 5.064513 4.351073 5.133809 5.125899 30 C 4.231250 4.383473 3.849078 4.427612 4.658531 31 C 3.574307 3.107887 2.562983 3.125100 3.624820 32 H 3.132000 4.461945 5.200777 6.636750 7.616021 33 H 1.080474 2.854691 3.539710 4.812787 5.838533 34 H 4.377372 2.655988 1.924536 2.487248 3.074889 35 H 4.871911 2.749845 2.166449 1.092095 2.154448 36 H 8.144892 5.732938 5.869134 4.953807 5.683836 37 H 8.579846 6.488041 6.780937 6.303448 7.067004 38 H 10.040581 8.262497 8.509976 8.263263 8.882845 39 H 8.604048 7.243323 6.914111 7.064311 7.216198 40 H 6.853717 5.129644 4.619161 4.608370 4.789414 41 H 3.914861 3.808124 2.725532 3.871169 3.833135 42 H 5.362771 6.109102 5.433930 6.185440 6.093718 43 H 4.885509 5.066541 4.698367 5.102202 5.371528 44 H 2.733054 1.090353 2.190391 2.807512 4.226515 45 H 3.308900 1.090307 2.180507 2.762180 4.198941 46 H 6.024467 4.220768 2.782013 2.169587 1.092042 47 H 6.795264 4.715257 3.510880 2.171453 1.092338 48 H 5.800458 4.242327 2.824932 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734818 6.613605 5.702110 0.000000 20 C 3.596578 2.537499 1.474666 4.227526 0.000000 21 C 4.716915 3.034754 2.503540 3.719555 1.400269 22 C 5.972902 4.411615 3.775450 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792119 24 C 5.538520 4.939371 3.764810 2.453731 2.421042 25 C 4.155921 3.756644 2.486862 3.720024 1.399888 26 C 3.866643 6.243112 5.748417 10.258335 6.749356 27 C 4.882136 7.240731 6.554653 10.497535 7.363631 28 C 6.137799 8.534625 7.908692 11.833301 8.745133 29 C 6.585757 8.991466 8.551209 12.879051 9.538999 30 C 5.874259 8.214329 7.955352 12.693651 9.079827 31 C 4.527886 6.848518 6.598278 11.451043 7.747304 32 H 6.813592 8.023884 7.121857 8.900283 7.202469 33 H 5.697547 7.608568 7.193672 11.236411 8.050524 34 H 2.451998 4.194242 3.174510 7.071612 3.771580 35 H 2.120067 4.267417 4.329161 9.789927 5.699102 36 H 3.489657 1.079783 2.208825 6.611450 2.940127 37 H 4.822880 2.753567 2.729250 4.584709 2.161174 38 H 6.859452 5.077062 4.648564 2.675475 3.403656 39 H 6.179953 5.875689 4.633374 2.675765 3.404001 40 H 3.778791 4.023060 2.686562 4.593499 2.150984 41 H 4.904005 7.143184 6.283070 9.739464 6.904968 42 H 7.650929 10.059267 9.629037 13.897658 10.610879 43 H 6.517917 8.773549 8.655006 13.585552 9.854566 44 H 3.355888 5.095275 4.950985 9.787787 6.059339 45 H 2.579886 3.931274 3.509409 8.029913 4.423654 46 H 2.771807 4.805601 4.202203 8.590279 5.102654 47 H 2.697375 4.500995 4.416677 9.468514 5.611682 48 H 3.440363 5.716442 5.412408 10.249472 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042168 8.997692 7.904405 6.702311 27 C 8.678486 9.580644 9.337011 8.131212 7.056162 28 C 10.061682 10.963923 10.697467 9.471498 8.420886 29 C 10.818120 11.820053 11.680445 10.509915 9.377791 30 C 10.293780 11.396282 11.419278 10.342846 9.121063 31 C 8.937339 10.064298 10.147517 9.121747 7.867537 32 H 7.961026 8.394973 8.119232 7.370175 6.881562 33 H 9.047370 10.006053 10.068927 9.184604 8.136935 34 H 5.091056 5.977838 5.817872 4.708879 3.526326 35 H 6.793407 8.061475 8.385651 7.534654 6.162432 36 H 2.942687 4.262047 5.272454 5.281617 4.281387 37 H 1.084389 2.133380 3.385674 3.873481 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390709 2.142400 1.083569 41 H 8.238496 9.025720 8.650158 7.391620 6.418419 42 H 11.896109 12.886887 12.719258 11.529072 10.418886 43 H 11.021546 12.176223 12.282554 11.252437 9.997906 44 H 6.996609 8.148988 8.469374 7.717590 6.493424 45 H 5.341899 6.429262 6.724737 6.024477 4.851842 46 H 6.461406 7.448568 7.318912 6.159272 4.927786 47 H 6.817021 7.974636 8.117515 7.145059 5.828660 48 H 7.844017 8.946145 8.937911 7.824524 6.542461 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558327 5.490908 6.267585 7.034699 7.088475 33 H 3.050993 3.546355 3.921105 3.901373 3.445878 34 H 3.196725 3.609198 4.993517 5.876998 5.634875 35 H 2.758587 4.040290 4.998819 5.055933 4.099682 36 H 7.296773 8.315933 9.604802 10.031294 9.209687 37 H 8.304475 9.118015 10.486862 11.128945 10.480270 38 H 10.013485 10.596781 11.980951 12.806964 12.337476 39 H 8.131387 8.173734 9.460927 10.592123 10.566692 40 H 5.897937 6.136991 7.479956 8.485725 8.320002 41 H 2.146072 1.081635 2.145965 3.402896 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753130 3.993518 4.929168 4.988498 4.059705 45 H 3.461371 4.469050 5.690001 6.121754 5.431181 46 H 3.332395 3.678388 4.770473 5.475850 5.247999 47 H 4.010070 4.742935 5.666543 5.989654 5.425136 48 H 2.668698 3.205917 3.956539 4.270614 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397917 0.000000 33 H 2.983401 4.162814 0.000000 34 H 4.434691 5.028112 4.942279 0.000000 35 H 2.824034 7.125552 4.716773 3.490233 0.000000 36 H 7.846208 8.838196 8.537170 5.234517 5.212477 37 H 9.101633 8.418691 9.218581 5.621523 6.806363 38 H 10.990837 9.141536 10.837561 6.998550 8.928209 39 H 9.422099 7.418021 9.465223 4.995661 8.072102 40 H 7.124516 6.528344 7.565153 2.751916 5.623885 41 H 3.367036 5.153534 4.130090 3.169738 4.522754 42 H 3.386796 7.792833 4.663347 6.930434 6.063191 43 H 2.135623 7.880905 3.960686 6.556434 4.572396 44 H 2.822185 5.161157 2.695140 3.633985 2.562059 45 H 4.114051 4.606103 3.796244 2.540235 3.070572 46 H 4.258782 7.390689 6.181442 2.647038 3.061419 47 H 4.432388 8.586973 6.758018 3.887961 2.512304 48 H 3.076401 7.832976 5.641102 3.742175 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726904 2.457289 0.000000 39 H 6.291957 4.957422 4.303631 0.000000 40 H 4.747575 4.298184 4.956597 2.472028 0.000000 41 H 8.218919 8.789523 10.064168 7.331664 5.454558 42 H 11.095216 12.212012 13.878311 11.570497 9.507108 43 H 9.719877 11.124360 13.085663 11.528658 9.238340 44 H 5.985318 6.999975 8.945117 8.242349 6.076049 45 H 4.836749 5.447656 7.241208 6.599013 4.561704 46 H 5.816457 6.898907 8.475480 6.380504 4.040461 47 H 5.392965 7.007414 8.908418 7.556043 5.157849 48 H 6.714264 8.125772 9.936623 8.085500 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476360 5.985469 4.539460 0.000000 45 H 4.538405 7.176928 6.087831 1.771893 0.000000 46 H 3.518044 6.435674 6.082393 4.762035 4.411704 47 H 4.911849 6.909047 6.005503 4.906297 4.853281 48 H 3.564006 5.171798 4.573262 4.423886 4.756479 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670404954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245837411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000002 0.000004 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3658 3553. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3040 2472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000225 0.000001990 0.000001021 2 9 0.000000232 0.000001795 0.000000960 3 9 -0.000001605 -0.000000649 -0.000000797 4 8 -0.000000368 -0.000000820 -0.000000090 5 7 0.000001333 -0.000000546 -0.000000345 6 7 0.000002238 -0.000001154 -0.000000025 7 7 0.000001731 -0.000001574 -0.000000279 8 7 -0.000000884 -0.000000153 0.000000132 9 7 -0.000000278 -0.000002934 -0.000002158 10 6 0.000002260 -0.000001647 -0.000000777 11 6 0.000002126 -0.000000190 0.000000067 12 6 0.000000512 0.000000214 0.000000504 13 6 -0.000000170 0.000001001 0.000000268 14 6 -0.000000741 0.000001271 0.000000928 15 6 -0.000001836 0.000001526 0.000000416 16 6 0.000000071 0.000001572 0.000001362 17 6 -0.000000206 0.000001213 0.000000880 18 6 0.000000633 0.000000904 -0.000000529 19 6 0.000000166 -0.000002615 -0.000001384 20 6 -0.000000126 -0.000000408 -0.000000023 21 6 0.000000466 -0.000000642 0.000000172 22 6 0.000000261 -0.000000839 -0.000000636 23 6 -0.000000051 -0.000001718 -0.000001347 24 6 -0.000000801 -0.000001768 -0.000001188 25 6 -0.000000187 -0.000001010 -0.000000858 26 6 -0.000000154 0.000000605 0.000000312 27 6 -0.000000941 -0.000000282 -0.000000256 28 6 -0.000001146 0.000000099 0.000000064 29 6 -0.000000834 0.000000790 0.000000083 30 6 -0.000000253 0.000001306 0.000000866 31 6 -0.000000050 0.000001476 0.000000742 32 1 0.000002343 -0.000002408 -0.000001103 33 1 0.000001882 -0.000000142 0.000000408 34 1 -0.000000160 -0.000000344 -0.000000484 35 1 -0.000000370 0.000001492 0.000001275 36 1 0.000000547 0.000001616 0.000001151 37 1 0.000001045 0.000000238 0.000000401 38 1 0.000000884 -0.000001067 -0.000000422 39 1 -0.000000918 -0.000002229 -0.000001671 40 1 -0.000000952 -0.000000907 -0.000000690 41 1 -0.000001108 -0.000000675 -0.000000619 42 1 -0.000001106 0.000000744 0.000000308 43 1 -0.000000163 0.000001909 0.000001129 44 1 0.000001678 0.000000790 0.000000670 45 1 0.000001279 0.000000317 0.000000427 46 1 -0.000002078 0.000000680 0.000000095 47 1 -0.000002041 0.000001840 0.000000649 48 1 -0.000001938 0.000001331 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000698 RMS 0.000000158 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 DE= -1.27D-10 DEPred=-1.87D-10 R= 6.79D-01 Trust test= 6.79D-01 RLast= 2.02D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00027 0.00223 0.00257 0.00324 0.00497 Eigenvalues --- 0.00725 0.00868 0.01041 0.01282 0.01526 Eigenvalues --- 0.01686 0.01794 0.01879 0.02028 0.02081 Eigenvalues --- 0.02140 0.02154 0.02160 0.02169 0.02196 Eigenvalues --- 0.02203 0.02212 0.02241 0.02253 0.02266 Eigenvalues --- 0.02285 0.02315 0.02373 0.02473 0.02487 Eigenvalues --- 0.02567 0.02925 0.03407 0.04172 0.04577 Eigenvalues --- 0.04886 0.05071 0.05277 0.05420 0.05519 Eigenvalues --- 0.05670 0.05904 0.06461 0.07373 0.07458 Eigenvalues --- 0.08287 0.08536 0.08821 0.09459 0.12488 Eigenvalues --- 0.13961 0.14489 0.14730 0.15358 0.15704 Eigenvalues --- 0.15911 0.15937 0.15968 0.15998 0.16007 Eigenvalues --- 0.16019 0.16082 0.16181 0.17064 0.18531 Eigenvalues --- 0.19057 0.19450 0.20207 0.21844 0.21974 Eigenvalues --- 0.22351 0.22515 0.22840 0.23111 0.23347 Eigenvalues --- 0.23771 0.24278 0.24689 0.24804 0.25121 Eigenvalues --- 0.25336 0.25460 0.25955 0.26693 0.27944 Eigenvalues --- 0.28595 0.29292 0.29973 0.30714 0.31719 Eigenvalues --- 0.32425 0.33277 0.33932 0.34470 0.34563 Eigenvalues --- 0.34638 0.34821 0.35252 0.35357 0.35479 Eigenvalues --- 0.35500 0.35576 0.35619 0.35691 0.35796 Eigenvalues --- 0.35977 0.36032 0.36269 0.36343 0.37577 Eigenvalues --- 0.38334 0.40287 0.41041 0.41527 0.42653 Eigenvalues --- 0.43004 0.43250 0.44810 0.45829 0.45887 Eigenvalues --- 0.46691 0.47189 0.47693 0.48200 0.48244 Eigenvalues --- 0.48833 0.49583 0.50815 0.51101 0.52284 Eigenvalues --- 0.53269 0.54480 0.54730 0.56375 0.60598 Eigenvalues --- 0.63127 0.65827 1.28467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.23500491D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.69776 0.18464 0.11573 0.00186 0.00001 Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.00000 0.00000 0.00000 -0.00001 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.967649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927932 6.677696 2 9 0 -2.006190 10.812518 2.835505 3 9 0 2.413181 9.468304 0.000854 4 8 0 1.073024 8.393405 4.472320 5 7 0 1.116856 11.170582 5.083983 6 7 0 2.152609 10.907560 5.912809 7 7 0 2.697550 12.553304 4.461026 8 7 0 -0.511487 7.358111 6.486381 9 7 0 3.789999 4.281135 11.977978 10 6 0 3.071291 11.761275 5.500774 11 6 0 1.461856 12.147082 4.227210 12 6 0 -0.104912 10.396331 5.145667 13 6 0 -0.064366 9.169091 4.193957 14 6 0 -1.365213 8.319716 4.372527 15 6 0 -1.374002 7.104563 3.433835 16 6 0 -1.499538 7.859502 5.800696 17 6 0 -2.209274 7.235620 8.040807 18 6 0 -0.891010 7.006901 7.765466 19 6 0 2.997878 4.743499 11.267989 20 6 0 0.109597 6.428526 8.681387 21 6 0 -0.108392 6.397947 10.064247 22 6 0 0.832852 5.842968 10.916272 23 6 0 2.017456 5.315475 10.389343 24 6 0 2.251142 5.348204 9.010218 25 6 0 1.300413 5.902005 8.167170 26 6 0 0.063019 9.652206 2.751840 27 6 0 1.188618 9.324928 1.997865 28 6 0 1.314192 9.798895 0.702244 29 6 0 0.354150 10.599510 0.106100 30 6 0 -0.774464 10.932144 0.846899 31 6 0 -0.898450 10.457612 2.141421 32 1 0 4.042916 11.818924 5.970728 33 1 0 0.791102 12.526700 3.469975 34 1 0 0.903497 7.945467 5.320817 35 1 0 -2.219680 8.957448 4.136188 36 1 0 -2.757814 7.022036 8.946024 37 1 0 -1.011510 6.825051 10.485981 38 1 0 0.658278 5.824773 11.985825 39 1 0 3.169736 4.939588 8.604957 40 1 0 1.475124 5.923606 7.097997 41 1 0 1.961685 8.704700 2.431017 42 1 0 0.486812 10.952828 -0.909185 43 1 0 -1.557588 11.555465 0.432286 44 1 0 -0.946569 11.045019 4.901360 45 1 0 -0.209787 10.061747 6.178054 46 1 0 -0.495077 6.482290 3.615005 47 1 0 -2.270820 6.503520 3.600175 48 1 0 -1.365166 7.426995 2.390270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728032 5.419685 0.000000 4 O 4.648869 4.244152 4.790139 0.000000 5 N 5.472175 3.864878 5.515107 2.844076 0.000000 6 N 5.994946 5.174403 6.090202 3.092166 1.352374 7 N 7.660860 5.272364 5.430582 4.465868 2.190569 8 N 2.553164 5.243659 7.420825 2.763865 4.376432 9 N 9.348778 12.642768 13.124550 8.979288 10.106301 10 C 7.270071 5.812453 5.994993 4.048869 2.083854 11 C 6.606879 3.968028 5.093423 3.781714 1.344112 12 C 4.096403 3.020748 5.802682 2.419223 1.447752 13 C 4.035552 2.883908 4.879536 1.404575 2.488654 14 C 2.848969 2.997892 5.891268 2.441390 3.846332 15 C 3.717710 3.808752 5.631641 2.954235 5.045778 16 C 1.733177 4.215372 7.178843 2.944098 4.280473 17 C 1.717969 6.319068 9.539015 4.984782 5.940528 18 C 2.539573 6.326995 8.790072 4.077332 5.343979 19 C 8.191500 11.531716 12.231679 7.950346 9.115238 20 C 3.986026 7.607252 9.481477 4.743964 6.036802 21 C 4.704241 8.680137 10.819301 6.053697 7.005876 22 C 6.078559 9.902293 11.609774 6.934475 7.904412 23 C 6.760532 10.171907 11.194788 6.736229 7.952371 24 C 6.292496 9.279585 9.908083 5.590504 7.113509 25 C 4.975474 7.967021 8.980282 4.462141 6.107180 26 C 5.265362 2.373805 3.622844 2.358970 2.975724 27 C 6.429417 3.622343 2.346947 2.646511 3.596626 28 C 7.599834 4.074699 1.344996 4.030761 4.595662 29 C 7.843843 3.614724 2.351661 4.944446 5.068251 30 C 6.924225 2.342224 3.608281 4.796048 4.646163 31 C 5.600334 1.354547 4.065421 3.685207 3.637095 32 H 8.071069 6.887246 6.619731 4.774899 3.125458 33 H 6.764372 3.341529 4.900991 4.262429 2.133119 34 H 4.125923 4.781531 5.735868 0.974339 3.240831 35 H 2.849038 2.275663 6.231000 3.357533 4.114457 36 H 2.453817 7.229879 10.617885 6.047314 6.865775 37 H 4.432295 8.684416 11.342539 6.555086 7.252253 38 H 6.777206 10.756642 12.648894 7.951267 8.742047 39 H 7.114946 9.724613 9.752550 5.779597 7.445593 40 H 4.914988 7.361376 7.988384 3.627090 5.631640 41 H 6.571563 4.511157 2.587012 2.248008 3.719212 42 H 8.878011 4.500827 2.596706 5.987895 6.030128 43 H 7.363710 2.555127 4.506593 5.765467 5.379505 44 H 4.130257 2.333369 6.147268 3.360638 2.075293 45 H 3.542380 3.868250 6.737205 2.708966 2.046091 46 H 4.208208 4.652092 5.516912 2.616541 5.170716 47 H 3.467199 4.384315 6.609456 3.938730 5.954788 48 H 4.613289 3.474322 4.914484 3.348679 5.237458 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474928 6.433507 0.000000 9 N 9.131091 11.230618 7.624185 0.000000 10 C 1.320067 1.359437 5.761560 9.920847 0.000000 11 C 2.203360 1.321600 5.650856 11.285733 2.088323 12 C 2.438496 3.602091 3.345683 9.962249 3.475260 13 C 3.300258 4.376346 2.955465 9.966906 4.273117 14 C 4.630818 5.868317 2.474249 10.036394 5.727114 15 C 5.748486 6.879058 3.182178 10.375019 6.761497 16 C 4.758299 6.437550 1.302997 8.884971 6.017165 17 C 6.085848 8.072765 2.305152 7.760255 7.403897 18 C 5.283096 7.386453 1.379654 6.861989 6.590352 19 C 8.209025 10.364266 6.481945 1.159879 9.083796 20 C 5.648068 7.875396 2.463316 5.387407 6.879400 21 C 6.533236 8.783952 3.726328 4.831222 7.726639 22 C 7.240615 9.496101 4.871021 3.508739 8.328541 23 C 7.164429 9.380493 5.079471 2.595289 8.158249 24 C 6.364754 8.532755 4.247541 3.509175 7.356380 25 C 5.555535 7.741272 2.868498 4.831926 6.676581 26 C 3.991745 4.275330 4.420376 11.307537 4.588519 27 C 4.331372 4.332026 5.187051 11.480839 4.663755 28 C 5.392779 4.860956 6.538101 12.795212 5.473959 29 C 6.086642 5.317350 7.208604 13.880504 6.151020 30 C 5.850795 5.267348 6.681813 13.746678 6.093918 31 C 4.871836 4.764841 5.351198 12.525504 5.361309 32 H 2.099333 2.151401 6.395884 9.642057 1.080850 33 H 3.231525 2.148821 6.124521 12.221654 3.147901 34 H 3.268751 5.018968 1.925021 8.128776 4.392279 35 H 5.106489 6.100398 3.316505 10.930590 6.141491 36 H 6.957726 8.970571 3.347951 7.718751 8.264902 37 H 6.898728 9.103302 4.065831 5.634895 8.117135 38 H 8.059112 10.298270 5.827809 3.491497 9.117049 39 H 6.625624 8.681233 4.887639 3.492213 7.495403 40 H 5.167539 7.238843 2.525571 5.645401 6.259174 41 H 4.124550 4.412957 4.937191 10.679659 4.471832 42 H 7.022573 6.023957 8.283296 14.882926 6.958498 43 H 6.649923 5.944126 7.440710 14.656587 6.867201 44 H 3.262948 3.968429 4.036691 10.874912 4.124987 45 H 2.523226 4.196267 2.737834 9.113334 3.756671 46 H 5.645631 6.911283 3.002021 9.651231 6.644004 47 H 6.656618 7.875637 3.486511 10.576393 7.732685 48 H 6.074319 6.860957 4.184691 11.331209 6.938542 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760479 2.549202 1.563819 0.000000 15 C 5.839395 3.921313 2.560315 1.535519 0.000000 16 C 5.443258 2.968089 2.521182 1.506488 2.487514 17 C 7.221023 4.774963 4.810114 3.917139 4.683914 18 C 6.669085 4.355403 4.256065 3.668840 4.359570 19 C 10.331746 8.891830 8.888483 8.909168 9.276957 20 C 7.373614 5.318910 5.260988 4.931322 5.494989 21 C 8.342016 6.338731 6.491647 6.137463 6.787005 22 C 9.213091 7.410290 7.553649 7.333919 7.902449 23 C 9.216910 7.603662 7.587302 7.527947 7.942413 24 C 8.350143 6.780069 6.569409 6.589088 6.879136 25 C 7.385820 5.594943 5.321926 5.229742 5.568043 26 C 3.218365 2.512435 1.526214 2.538110 3.003437 27 C 3.606826 3.567882 2.533194 3.629259 3.682262 28 C 4.238063 4.702637 3.806460 4.778929 4.684805 29 C 4.539332 5.064509 4.351072 5.133816 5.125913 30 C 4.231277 4.383469 3.849077 4.427620 4.658547 31 C 3.574335 3.107886 2.562984 3.125108 3.624834 32 H 3.131999 4.461947 5.200797 6.636758 7.616038 33 H 1.080475 2.854690 3.539705 4.812796 5.838540 34 H 4.377364 2.655993 1.924533 2.487239 3.074869 35 H 4.871936 2.749850 2.166451 1.092096 2.154450 36 H 8.144871 5.732929 5.869127 4.953805 5.683835 37 H 8.579847 6.488060 6.780942 6.303447 7.066987 38 H 10.040589 8.262528 8.509987 8.263265 8.882824 39 H 8.604039 7.243345 6.914118 7.064310 7.216174 40 H 6.853704 5.129657 4.619162 4.608367 4.789391 41 H 3.914861 3.808117 2.725527 3.871165 3.833130 42 H 5.362790 6.109096 5.433928 6.185448 6.093734 43 H 4.885540 5.066539 4.698368 5.102213 5.371548 44 H 2.733045 1.090353 2.190389 2.807526 4.226526 45 H 3.308898 1.090307 2.180510 2.762174 4.198937 46 H 6.024471 4.220766 2.782013 2.169587 1.092042 47 H 6.795280 4.715260 3.510881 2.171456 1.092339 48 H 5.800485 4.242335 2.824937 2.174004 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734825 6.613607 5.702114 0.000000 20 C 3.596580 2.537500 1.474667 4.227528 0.000000 21 C 4.716915 3.034750 2.503539 3.719558 1.400269 22 C 5.972903 4.411611 3.775450 2.453543 2.420886 23 C 6.316407 5.202675 4.266711 1.435410 2.792118 24 C 5.538524 4.939373 3.764811 2.453734 2.421042 25 C 4.155926 3.756647 2.486864 3.720027 1.399888 26 C 3.866639 6.243107 5.748413 10.258342 6.749356 27 C 4.882129 7.240720 6.554641 10.497528 7.363620 28 C 6.137797 8.534618 7.908682 11.833292 8.745123 29 C 6.585760 8.991467 8.551207 12.879049 9.538997 30 C 5.874264 8.214334 7.955356 12.693660 9.079832 31 C 4.527889 6.848522 6.598284 11.451057 7.747313 32 H 6.813570 8.023826 7.121817 8.900265 7.202434 33 H 5.697547 7.608567 7.193673 11.236418 8.050527 34 H 2.451989 4.194231 3.174503 7.071625 3.771580 35 H 2.120066 4.267417 4.329164 9.789937 5.699106 36 H 3.489655 1.079783 2.208824 6.611447 2.940124 37 H 4.822878 2.753558 2.729248 4.584713 2.161174 38 H 6.859454 5.077057 4.648564 2.675475 3.403656 39 H 6.179959 5.875693 4.633376 2.675766 3.404002 40 H 3.778797 4.023066 2.686565 4.593502 2.150984 41 H 4.903995 7.143167 6.283051 9.739450 6.904949 42 H 7.650933 10.059268 9.629035 13.897654 10.610876 43 H 6.517925 8.773560 8.655015 13.585566 9.854577 44 H 3.355905 5.095299 4.951019 9.787838 6.059381 45 H 2.579872 3.931258 3.509419 8.029963 4.423683 46 H 2.771805 4.805591 4.202179 8.590244 5.102622 47 H 2.697379 4.500997 4.416663 9.468485 5.611660 48 H 3.440367 5.716443 5.412397 10.249449 6.538350 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042173 8.997695 7.904404 6.702310 27 C 8.678477 9.580637 9.337001 8.131198 7.056148 28 C 10.061674 10.963915 10.697454 9.471482 8.420871 29 C 10.818121 11.820053 11.680441 10.509905 9.377783 30 C 10.293789 11.396291 11.419283 10.342846 9.121063 31 C 8.937351 10.064311 10.147527 9.121752 7.867542 32 H 7.960982 8.394937 8.119205 7.370154 6.881542 33 H 9.047382 10.006066 10.068931 9.184597 8.136930 34 H 5.091057 5.977843 5.817879 4.708885 3.526330 35 H 6.793413 8.061481 8.385657 7.534658 6.162435 36 H 2.942676 4.262037 5.272449 5.281617 4.281388 37 H 1.084389 2.133380 3.385675 3.873481 3.402042 38 H 2.146806 1.083859 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147620 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238478 9.025704 8.650139 7.391599 6.418398 42 H 11.896109 12.886887 12.719252 11.529060 10.418877 43 H 11.021562 12.176239 12.282565 11.252441 9.997911 44 H 6.996657 8.149039 8.469420 7.717627 6.493461 45 H 5.341928 6.429300 6.724779 6.024517 4.851880 46 H 6.461374 7.448532 7.318876 6.159236 4.927750 47 H 6.816998 7.974609 8.117485 7.145030 5.828633 48 H 7.844000 8.946124 8.937887 7.824498 6.542437 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443035 2.785957 2.380685 1.390395 0.000000 31 C 1.394888 2.378957 2.720464 2.394091 1.384320 32 H 5.558371 5.490963 6.267645 7.034758 7.088523 33 H 3.050990 3.546332 3.921081 3.901363 3.445887 34 H 3.196718 3.609185 4.993504 5.876989 5.634868 35 H 2.758591 4.040293 4.998826 5.055945 4.099695 36 H 7.296767 8.315922 9.604795 10.031296 9.209694 37 H 8.304479 9.118008 10.486857 11.128949 10.480282 38 H 10.013494 10.596777 11.980946 12.806969 12.337490 39 H 8.131385 8.173720 9.460908 10.592110 10.566688 40 H 5.897931 6.136972 7.479935 8.485711 8.319996 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404928 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753114 3.993498 4.929143 4.988473 4.059682 45 H 3.461372 4.469052 5.690000 6.121751 5.431176 46 H 3.332400 3.678391 4.770482 5.475865 5.248015 47 H 4.010075 4.742937 5.666552 5.989671 5.425156 48 H 2.668709 3.205923 3.956551 4.270636 3.875176 31 32 33 34 35 31 C 0.000000 32 H 6.397958 0.000000 33 H 2.983416 4.162813 0.000000 34 H 4.434687 5.028122 4.942261 0.000000 35 H 2.824046 7.125566 4.716801 3.490227 0.000000 36 H 7.846212 8.838125 8.537169 5.234505 5.212478 37 H 9.101647 8.418641 9.218599 5.621522 6.806369 38 H 10.990855 9.141499 10.837582 6.998557 8.928219 39 H 9.422103 7.418009 9.465210 4.995670 8.072106 40 H 7.124515 6.528328 7.565136 2.751918 5.623886 41 H 3.367037 5.153587 4.130058 3.169722 4.522754 42 H 3.386796 7.792894 4.663336 6.930424 6.063203 43 H 2.135623 7.880952 3.960707 6.556429 4.572412 44 H 2.822167 5.161147 2.695134 3.633994 2.562079 45 H 4.114046 4.606098 3.796244 2.540256 3.070564 46 H 4.258796 7.390701 6.181438 2.647015 3.061420 47 H 4.432404 8.586984 6.758033 3.887943 2.512308 48 H 3.076424 7.833011 5.641120 3.742158 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726892 2.457291 0.000000 39 H 6.291960 4.957423 4.303631 0.000000 40 H 4.747580 4.298185 4.956598 2.472028 0.000000 41 H 8.218901 8.789506 10.064154 7.331643 5.454533 42 H 11.095219 12.212016 13.878315 11.570481 9.507093 43 H 9.719890 11.124379 13.085685 11.528658 9.238338 44 H 5.985341 7.000024 8.945174 8.242383 6.076075 45 H 4.836728 5.447678 7.241249 6.599056 4.561736 46 H 5.816448 6.898877 8.475446 6.380470 4.040428 47 H 5.392970 7.007394 8.908391 7.556015 5.157825 48 H 6.714266 8.125759 9.936605 8.085472 5.700011 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476341 5.985442 4.539441 0.000000 45 H 4.538408 7.176924 6.087825 1.771897 0.000000 46 H 3.518041 6.435690 6.082411 4.762042 4.411703 47 H 4.911845 6.909067 6.005528 4.906316 4.853277 48 H 3.564004 5.171820 4.573290 4.423900 4.756483 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729695 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663513303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238946407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000037 0.000008 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3485 3408. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3659 3509. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000610 0.000002100 0.000002290 2 9 0.000000411 0.000001615 0.000001533 3 9 -0.000001351 -0.000000791 -0.000000854 4 8 0.000000305 -0.000000272 0.000000411 5 7 -0.000000756 0.000000438 0.000001014 6 7 0.000002702 -0.000001814 -0.000001585 7 7 0.000002074 -0.000000628 -0.000000070 8 7 -0.000000606 0.000000045 -0.000000744 9 7 0.000001130 -0.000003887 -0.000000705 10 6 0.000003105 -0.000001454 0.000000231 11 6 0.000002291 -0.000002272 -0.000001657 12 6 0.000001651 0.000000760 0.000000277 13 6 -0.000000363 0.000000716 -0.000000157 14 6 -0.000001435 0.000002146 -0.000000244 15 6 -0.000002150 0.000001029 0.000000559 16 6 0.000000974 -0.000000377 0.000001296 17 6 -0.000000174 0.000000789 0.000000533 18 6 0.000000121 0.000001317 0.000000391 19 6 -0.000002531 -0.000000697 -0.000004214 20 6 -0.000000502 0.000000243 -0.000000681 21 6 0.000000011 -0.000000952 0.000000306 22 6 0.000000845 -0.000000897 0.000000040 23 6 0.000000903 -0.000002523 -0.000000320 24 6 -0.000000590 -0.000002575 -0.000000842 25 6 0.000000065 -0.000000135 -0.000000815 26 6 -0.000000184 0.000001400 -0.000000119 27 6 -0.000000749 0.000000158 -0.000000939 28 6 -0.000001424 0.000000109 -0.000000087 29 6 -0.000001063 0.000000849 0.000000871 30 6 -0.000000177 0.000001459 0.000000092 31 6 -0.000000094 0.000001050 0.000000430 32 1 0.000002309 -0.000002577 -0.000000976 33 1 0.000001665 0.000000065 0.000000831 34 1 0.000000104 -0.000001097 0.000000675 35 1 0.000000136 0.000001436 0.000001107 36 1 0.000000079 0.000001552 0.000001146 37 1 0.000001435 0.000000135 0.000000381 38 1 0.000000842 -0.000000924 -0.000000855 39 1 -0.000001247 -0.000002054 -0.000001628 40 1 -0.000001145 -0.000001102 -0.000000767 41 1 -0.000001265 -0.000000620 -0.000000790 42 1 -0.000000962 0.000000670 0.000000171 43 1 -0.000000096 0.000001826 0.000001300 44 1 0.000001112 0.000000352 0.000001260 45 1 0.000001037 0.000000431 0.000000007 46 1 -0.000001920 0.000000746 0.000000159 47 1 -0.000001995 0.000002245 0.000000855 48 1 -0.000001919 0.000001969 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002083 RMS 0.000000413 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 DE= 5.68D-11 DEPred=-2.97D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00106 0.00218 0.00257 0.00505 0.00595 Eigenvalues --- 0.00776 0.00930 0.01086 0.01157 0.01510 Eigenvalues --- 0.01712 0.01742 0.01882 0.02000 0.02035 Eigenvalues --- 0.02141 0.02155 0.02166 0.02194 0.02205 Eigenvalues --- 0.02211 0.02218 0.02238 0.02243 0.02257 Eigenvalues --- 0.02270 0.02321 0.02347 0.02399 0.02486 Eigenvalues --- 0.02525 0.02870 0.03133 0.04492 0.04860 Eigenvalues --- 0.05165 0.05176 0.05314 0.05445 0.05587 Eigenvalues --- 0.05706 0.05910 0.06551 0.07036 0.07440 Eigenvalues --- 0.08192 0.08356 0.08779 0.09429 0.12364 Eigenvalues --- 0.13898 0.14202 0.15153 0.15523 0.15672 Eigenvalues --- 0.15842 0.15918 0.15962 0.15995 0.15997 Eigenvalues --- 0.16010 0.16063 0.16239 0.16892 0.18721 Eigenvalues --- 0.19096 0.19625 0.20094 0.21688 0.22005 Eigenvalues --- 0.22043 0.22398 0.22868 0.23294 0.23328 Eigenvalues --- 0.23834 0.24422 0.24676 0.24932 0.25074 Eigenvalues --- 0.25390 0.25436 0.25867 0.26718 0.27415 Eigenvalues --- 0.28376 0.29247 0.30123 0.31244 0.31925 Eigenvalues --- 0.32868 0.33356 0.33921 0.34376 0.34598 Eigenvalues --- 0.34668 0.34780 0.35088 0.35384 0.35481 Eigenvalues --- 0.35497 0.35567 0.35606 0.35645 0.35728 Eigenvalues --- 0.35967 0.36122 0.36383 0.36683 0.37200 Eigenvalues --- 0.37696 0.40386 0.40711 0.41837 0.42313 Eigenvalues --- 0.42869 0.43251 0.44648 0.45784 0.45851 Eigenvalues --- 0.46613 0.47146 0.47389 0.48172 0.48373 Eigenvalues --- 0.49013 0.49518 0.50063 0.51050 0.52335 Eigenvalues --- 0.52640 0.53620 0.55168 0.56325 0.60586 Eigenvalues --- 0.62543 0.66110 1.29297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-8.58103281D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10959 0.60620 0.13372 0.14724 0.00324 Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 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D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14152 0.00000 0.00001 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00001 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 -0.00001 -0.00001 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13882 0.00000 0.00000 0.00000 0.00001 3.13883 D105 -0.02204 0.00000 0.00001 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10883 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 -0.00001 -0.00001 -3.13749 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13173 0.00000 0.00000 0.00001 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.405927D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927909 6.677691 2 9 0 -2.006182 10.812503 2.835519 3 9 0 2.413187 9.468318 0.000853 4 8 0 1.073035 8.393386 4.472328 5 7 0 1.116864 11.170590 5.083971 6 7 0 2.152655 10.907561 5.912748 7 7 0 2.697525 12.553335 4.460974 8 7 0 -0.511487 7.358103 6.486384 9 7 0 3.789981 4.281144 11.978001 10 6 0 3.071313 11.761292 5.500695 11 6 0 1.461825 12.147102 4.227196 12 6 0 -0.104889 10.396320 5.145682 13 6 0 -0.064350 9.169084 4.193966 14 6 0 -1.365207 8.319718 4.372532 15 6 0 -1.374017 7.104575 3.433825 16 6 0 -1.499535 7.859493 5.800699 17 6 0 -2.209284 7.235592 8.040801 18 6 0 -0.891015 7.006887 7.765468 19 6 0 2.997865 4.743505 11.268003 20 6 0 0.109590 6.428518 8.681395 21 6 0 -0.108407 6.397932 10.064254 22 6 0 0.832838 5.842959 10.916283 23 6 0 2.017446 5.315474 10.389358 24 6 0 2.251141 5.348205 9.010234 25 6 0 1.300415 5.902006 8.167183 26 6 0 0.063037 9.652210 2.751850 27 6 0 1.188634 9.324938 1.997870 28 6 0 1.314201 9.798908 0.702248 29 6 0 0.354153 10.599519 0.106109 30 6 0 -0.774460 10.932146 0.846911 31 6 0 -0.898438 10.457611 2.141433 32 1 0 4.042957 11.818938 5.970614 33 1 0 0.791036 12.526734 3.470000 34 1 0 0.903513 7.945459 5.320834 35 1 0 -2.219670 8.957458 4.136205 36 1 0 -2.757827 7.021998 8.946014 37 1 0 -1.011529 6.825028 10.485986 38 1 0 0.658256 5.824762 11.985834 39 1 0 3.169738 4.939595 8.604976 40 1 0 1.475132 5.923609 7.098011 41 1 0 1.961703 8.704709 2.431015 42 1 0 0.486809 10.952836 -0.909177 43 1 0 -1.557591 11.555461 0.432303 44 1 0 -0.946565 11.044992 4.901400 45 1 0 -0.209740 10.061731 6.178070 46 1 0 -0.495110 6.482277 3.614996 47 1 0 -2.270853 6.503556 3.600148 48 1 0 -1.365162 7.427024 2.390265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728043 5.419685 0.000000 4 O 4.648879 4.244155 4.790154 0.000000 5 N 5.472205 3.864864 5.515095 2.844098 0.000000 6 N 5.995009 5.174389 6.090140 3.092162 1.352376 7 N 7.660891 5.272329 5.430549 4.465901 2.190570 8 N 2.553166 5.243645 7.420838 2.763864 4.376454 9 N 9.348774 12.642750 13.124573 8.979279 10.106319 10 C 7.270127 5.812428 5.994925 4.048882 2.083857 11 C 6.606893 3.967996 5.093422 3.781750 1.344112 12 C 4.096422 3.020757 5.802685 2.419226 1.447751 13 C 4.035563 2.883906 4.879542 1.404578 2.488655 14 C 2.848971 2.997872 5.891275 2.441396 3.846335 15 C 3.717702 3.808717 5.631651 2.954249 5.045785 16 C 1.733181 4.215358 7.178852 2.944101 4.280491 17 C 1.717968 6.319059 9.539029 4.984787 5.940565 18 C 2.539573 6.326983 8.790088 4.077333 5.344009 19 C 8.191495 11.531696 12.231696 7.950334 9.115254 20 C 3.986027 7.607239 9.481495 4.743962 6.036830 21 C 4.704242 8.680126 10.819323 6.053699 7.005910 22 C 6.078560 9.902280 11.609795 6.934474 7.904441 23 C 6.760532 10.171892 11.194810 6.736222 7.952394 24 C 6.292497 9.279572 9.908105 5.590496 7.113529 25 C 4.975477 7.967007 8.980300 4.462133 6.107198 26 C 5.265373 2.373804 3.622845 2.358978 2.975704 27 C 6.429432 3.622341 2.346947 2.646526 3.596610 28 C 7.599843 4.074697 1.344997 4.030776 4.595644 29 C 7.843845 3.614722 2.351662 4.944460 5.068230 30 C 6.924224 2.342224 3.608282 4.796060 4.646142 31 C 5.600336 1.354548 4.065421 3.685214 3.637074 32 H 8.071137 6.887220 6.619638 4.774903 3.125461 33 H 6.764362 3.341494 4.901047 4.262482 2.133118 34 H 4.125937 4.781533 5.735888 0.974340 3.240848 35 H 2.849035 2.275643 6.231009 3.357539 4.114447 36 H 2.453817 7.229872 10.617899 6.047320 6.865815 37 H 4.432298 8.684408 11.342561 6.555092 7.252292 38 H 6.777204 10.756628 12.648915 7.951266 8.742077 39 H 7.114947 9.724599 9.752571 5.779585 7.445607 40 H 4.914992 7.361364 7.988402 3.627078 5.631655 41 H 6.571583 4.511156 2.587011 2.248024 3.719206 42 H 8.878011 4.500827 2.596705 5.987909 6.030109 43 H 7.363701 2.555126 4.506594 5.765476 5.379484 44 H 4.130240 2.333389 6.147291 3.360640 2.075294 45 H 3.542424 3.868269 6.737202 2.708956 2.046093 46 H 4.208192 4.652073 5.516943 2.616570 5.170748 47 H 3.467188 4.384259 6.609460 3.938749 5.954793 48 H 4.613287 3.474281 4.914478 3.348679 5.237442 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474971 6.433543 0.000000 9 N 9.131130 11.230686 7.624182 0.000000 10 C 1.320067 1.359438 5.761607 9.920917 0.000000 11 C 2.203360 1.321601 5.650877 11.285770 2.088325 12 C 2.438496 3.602091 3.345679 9.962227 3.475262 13 C 3.300246 4.376346 2.955463 9.966897 4.273110 14 C 4.630826 5.868315 2.474250 10.036394 5.727119 15 C 5.748493 6.879060 3.182193 10.375046 6.761503 16 C 4.758336 6.437571 1.302995 8.884967 6.017200 17 C 6.085925 8.072814 2.305154 7.760251 7.403972 18 C 5.283158 7.386500 1.379656 6.861985 6.590418 19 C 8.209064 10.364328 6.481941 1.159880 9.083864 20 C 5.648128 7.875452 2.463318 5.387402 6.879472 21 C 6.533311 8.784018 3.726332 4.831216 7.726727 22 C 7.240682 9.496169 4.871024 3.508733 8.328627 23 C 7.164478 9.380558 5.079472 2.595285 8.158322 24 C 6.364790 8.532814 4.247542 3.509173 7.356441 25 C 5.555571 7.741323 2.868500 4.831922 6.676636 26 C 3.991702 4.275296 4.420379 11.307534 4.588475 27 C 4.331317 4.331995 5.187063 11.480849 4.663699 28 C 5.392720 4.860913 6.538111 12.795226 5.473892 29 C 6.086588 5.317296 7.208607 13.880511 6.150954 30 C 5.850753 5.267293 6.681811 13.746676 6.093862 31 C 4.871801 4.764796 5.351194 12.525497 5.361264 32 H 2.099332 2.151404 6.395938 9.642149 1.080850 33 H 3.231524 2.148822 6.124531 12.221682 3.147902 34 H 3.268756 5.019000 1.925025 8.128762 4.392299 35 H 5.106490 6.100378 3.316500 10.930581 6.141484 36 H 6.957811 8.970626 3.347953 7.718744 8.264986 37 H 6.898815 9.103370 4.065836 5.634887 8.117230 38 H 8.059184 10.298341 5.827810 3.491492 9.117140 39 H 6.625644 8.681288 4.887640 3.492214 7.495451 40 H 5.167559 7.238887 2.525573 5.645398 6.259214 41 H 4.124498 4.412945 4.937209 10.679676 4.471786 42 H 7.022518 6.023902 8.283298 14.882936 6.958429 43 H 6.649886 5.944069 7.440702 14.656581 6.867148 44 H 3.262955 3.968433 4.036660 10.874870 4.124995 45 H 2.523238 4.196271 2.737830 9.113296 3.756681 46 H 5.645659 6.911320 3.002035 9.651261 6.644038 47 H 6.656635 7.875634 3.486542 10.576447 7.732697 48 H 6.074295 6.860927 4.184699 11.331228 6.938514 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346477 1.553549 0.000000 14 C 4.760473 2.549203 1.563821 0.000000 15 C 5.839394 3.921316 2.560320 1.535519 0.000000 16 C 5.443267 2.968092 2.521185 1.506490 2.487518 17 C 7.221050 4.774976 4.810122 3.917141 4.683915 18 C 6.669111 4.355402 4.256066 3.668842 4.359583 19 C 10.331779 8.891807 8.888471 8.909165 9.276980 20 C 7.373645 5.318902 5.260986 4.931325 5.495010 21 C 8.342052 6.338727 6.491648 6.137467 6.787024 22 C 9.213129 7.410281 7.553648 7.333922 7.902472 23 C 9.216946 7.603646 7.587296 7.527949 7.942439 24 C 8.350178 6.780052 6.569402 6.589092 6.879167 25 C 7.385850 5.594927 5.321920 5.229746 5.568073 26 C 3.218345 2.512435 1.526217 2.538115 3.003441 27 C 3.606819 3.567882 2.533200 3.629269 3.682277 28 C 4.238050 4.702639 3.806465 4.778934 4.684810 29 C 4.539307 5.064514 4.351076 5.133814 5.125904 30 C 4.231243 4.383476 3.849080 4.427614 4.658528 31 C 3.574302 3.107891 2.562986 3.125102 3.624817 32 H 3.132002 4.461948 5.200786 6.636764 7.616043 33 H 1.080474 2.854690 3.539721 4.812788 5.838541 34 H 4.377393 2.655988 1.924539 2.487255 3.074903 35 H 4.871912 2.749849 2.166455 1.092094 2.154447 36 H 8.144900 5.732944 5.869135 4.953807 5.683835 37 H 8.579884 6.488064 6.780948 6.303452 7.067002 38 H 10.040626 8.262518 8.509985 8.263266 8.882843 39 H 8.604073 7.243324 6.914109 7.064314 7.216207 40 H 6.853731 5.129640 4.619155 4.608373 4.789425 41 H 3.914871 3.808118 2.725533 3.871180 3.833156 42 H 5.362766 6.109103 5.433933 6.185445 6.093722 43 H 4.885502 5.066546 4.698369 5.102200 5.371519 44 H 2.733046 1.090352 2.190387 2.807505 4.226509 45 H 3.308899 1.090306 2.180510 2.762188 4.198951 46 H 6.024503 4.220782 2.782030 2.169590 1.092042 47 H 6.795269 4.715260 3.510884 2.171454 1.092338 48 H 5.800458 4.242326 2.824929 2.174002 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613603 5.702109 0.000000 20 C 3.596580 2.537500 1.474667 4.227522 0.000000 21 C 4.716916 3.034752 2.503541 3.719553 1.400270 22 C 5.972904 4.411613 3.775451 2.453539 2.420886 23 C 6.316406 5.202674 4.266711 1.435406 2.792117 24 C 5.538525 4.939374 3.764812 2.453729 2.421043 25 C 4.155926 3.756649 2.486866 3.720020 1.399890 26 C 3.866645 6.243115 5.748418 10.258337 6.749360 27 C 4.882140 7.240735 6.554655 10.497535 7.363633 28 C 6.137803 8.534629 7.908693 11.833301 8.745135 29 C 6.585761 8.991471 8.551212 12.879053 9.539003 30 C 5.874261 8.214334 7.955355 12.693655 9.079832 31 C 4.527886 6.848523 6.598281 11.451047 7.747310 32 H 6.813610 8.023917 7.121897 8.900355 7.202523 33 H 5.697544 7.608569 7.193682 11.236441 8.050543 34 H 2.452000 4.194239 3.174506 7.071608 3.771577 35 H 2.120062 4.267412 4.329158 9.789925 5.699101 36 H 3.489657 1.079783 2.208824 6.611442 2.940123 37 H 4.822882 2.753563 2.729252 4.584707 2.161176 38 H 6.859453 5.077057 4.648564 2.675476 3.403656 39 H 6.179958 5.875693 4.633377 2.675763 3.404002 40 H 3.778798 4.023068 2.686567 4.593495 2.150986 41 H 4.904011 7.143188 6.283071 9.739463 6.904970 42 H 7.650932 10.059271 9.629039 13.897659 10.610882 43 H 6.517915 8.773552 8.655008 13.585556 9.854570 44 H 3.355878 5.095275 4.950987 9.787794 6.059345 45 H 2.579890 3.931286 3.509422 8.029925 4.423669 46 H 2.771803 4.805583 4.202187 8.590269 5.102641 47 H 2.697391 4.501007 4.416693 9.468536 5.611703 48 H 3.440369 5.716445 5.412406 10.249464 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399710 0.000000 24 C 2.789328 2.426806 1.399167 0.000000 25 C 2.414457 2.789206 2.407533 1.386113 0.000000 26 C 8.005683 9.042176 8.997695 7.904405 6.702310 27 C 8.678493 9.580651 9.337013 8.131210 7.056159 28 C 10.061689 10.963929 10.697468 9.471496 8.420883 29 C 10.818130 11.820062 11.680448 10.509914 9.377790 30 C 10.293790 11.396292 11.419283 10.342847 9.121063 31 C 8.937350 10.064309 10.147522 9.121748 7.867538 32 H 7.961094 8.395048 8.119300 7.370229 6.881609 33 H 9.047397 10.006085 10.068955 9.184627 8.136954 34 H 5.091056 5.977838 5.817869 4.708874 3.526320 35 H 6.793406 8.061475 8.385650 7.534655 6.162432 36 H 2.942676 4.262038 5.272447 5.281616 4.281389 37 H 1.084389 2.133379 3.385673 3.873482 3.402044 38 H 2.146804 1.083858 2.157662 3.408604 3.873039 39 H 3.873302 3.408711 2.157100 1.083982 2.147618 40 H 3.395759 3.872757 3.390707 2.142399 1.083569 41 H 8.238501 9.025725 8.650158 7.391618 6.418416 42 H 11.896118 12.886896 12.719261 11.529071 10.418884 43 H 11.021557 12.176234 12.282560 11.252438 9.997906 44 H 6.996623 8.149002 8.469381 7.717591 6.493425 45 H 5.341921 6.429282 6.724750 6.024485 4.851851 46 H 6.461391 7.448555 7.318903 6.159270 4.927781 47 H 6.817037 7.974654 8.117537 7.145088 5.828689 48 H 7.844014 8.946141 8.937906 7.824520 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720462 2.394090 1.384320 32 H 5.558319 5.490891 6.267560 7.034676 7.088457 33 H 3.051001 3.546371 3.921120 3.901382 3.445879 34 H 3.196729 3.609203 4.993523 5.877005 5.634881 35 H 2.758599 4.040304 4.998833 5.055947 4.099692 36 H 7.296777 8.315936 9.604806 10.031300 9.209694 37 H 8.304487 9.118026 10.486873 11.128958 10.480285 38 H 10.013495 10.596790 11.980960 12.806976 12.337489 39 H 8.131384 8.173730 9.460922 10.592119 10.566689 40 H 5.897931 6.136984 7.479948 8.485719 8.319998 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377209 2.162173 1.083382 44 H 2.753126 3.993513 4.929164 4.988499 4.059709 45 H 3.461372 4.469047 5.689999 6.121756 5.431186 46 H 3.332420 3.678426 4.770508 5.475876 5.248015 47 H 4.010071 4.742947 5.666548 5.989647 5.425118 48 H 2.668698 3.205921 3.956541 4.270613 3.875146 31 32 33 34 35 31 C 0.000000 32 H 6.397907 0.000000 33 H 2.983401 4.162815 0.000000 34 H 4.434696 5.028137 4.942299 0.000000 35 H 2.824044 7.125561 4.716769 3.490239 0.000000 36 H 7.846214 8.838229 8.537170 5.234513 5.212474 37 H 9.101649 8.418762 9.218609 5.621526 6.806364 38 H 10.990851 9.141620 10.837596 6.998552 8.928209 39 H 9.422098 7.418068 9.465245 4.995656 8.072104 40 H 7.124512 6.528373 7.565165 2.751906 5.623887 41 H 3.367036 5.153522 4.130111 3.169744 4.522768 42 H 3.386795 7.792807 4.663357 6.930440 6.063204 43 H 2.135623 7.880891 3.960684 6.556439 4.572402 44 H 2.822189 5.161156 2.695129 3.633982 2.562054 45 H 4.114056 4.606109 3.796239 2.540235 3.070579 46 H 4.258796 7.390733 6.181477 2.647061 3.061419 47 H 4.432371 8.587000 6.758015 3.887987 2.512291 48 H 3.076395 7.832978 5.641104 3.742178 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726891 2.457287 0.000000 39 H 6.291958 4.957424 4.303633 0.000000 40 H 4.747580 4.298188 4.956598 2.472026 0.000000 41 H 8.218922 8.789532 10.064175 7.331659 5.454550 42 H 11.095222 12.212025 13.878323 11.570492 9.507101 43 H 9.719883 11.124375 13.085678 11.528656 9.238335 44 H 5.985320 6.999994 8.945136 8.242347 6.076042 45 H 4.836759 5.447684 7.241232 6.599016 4.561704 46 H 5.816437 6.898889 8.475465 6.380508 4.040465 47 H 5.392978 7.007425 8.908432 7.556077 5.157886 48 H 6.714268 8.125771 9.936619 8.085496 5.700035 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518392 0.000000 44 H 4.476354 5.985471 4.539467 0.000000 45 H 4.538401 7.176930 6.087838 1.771891 0.000000 46 H 3.518088 6.435698 6.082401 4.762039 4.411720 47 H 4.911870 6.909038 6.005475 4.906285 4.853295 48 H 3.564011 5.171796 4.573253 4.423880 4.756485 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729694 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4650841307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226274142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000030 -0.000008 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000452 0.000002045 0.000001264 2 9 0.000000499 0.000002299 0.000001508 3 9 -0.000002002 -0.000000425 -0.000000426 4 8 -0.000001197 0.000000798 -0.000000651 5 7 0.000001752 -0.000000489 0.000000965 6 7 0.000001394 -0.000001891 -0.000000260 7 7 0.000001751 -0.000001298 -0.000000537 8 7 -0.000000266 0.000000066 0.000001356 9 7 -0.000000101 -0.000002999 -0.000002252 10 6 0.000001755 -0.000001439 -0.000001318 11 6 0.000002879 -0.000000509 0.000000255 12 6 0.000001227 -0.000000175 0.000000078 13 6 0.000000018 0.000000232 0.000000038 14 6 0.000000065 0.000001553 0.000000645 15 6 -0.000001391 0.000001682 0.000001009 16 6 -0.000000578 -0.000000148 0.000000429 17 6 0.000000600 0.000001075 0.000000972 18 6 0.000000260 0.000000643 -0.000000119 19 6 0.000000524 -0.000002904 -0.000000405 20 6 0.000000262 -0.000000196 -0.000000602 21 6 0.000000555 -0.000000728 -0.000000960 22 6 0.000000597 -0.000000960 -0.000000915 23 6 -0.000000097 -0.000001743 -0.000001439 24 6 -0.000001036 -0.000001840 -0.000001002 25 6 -0.000001748 -0.000000037 -0.000000473 26 6 -0.000000500 -0.000000137 0.000000312 27 6 -0.000000790 -0.000000134 -0.000000215 28 6 -0.000000915 -0.000000218 -0.000000488 29 6 -0.000000369 0.000000812 0.000000327 30 6 -0.000000385 0.000001215 0.000000934 31 6 -0.000000501 0.000000833 0.000000849 32 1 0.000002213 -0.000002347 -0.000001096 33 1 0.000001829 -0.000000079 0.000000158 34 1 -0.000000580 -0.000000481 -0.000000763 35 1 -0.000000240 0.000002300 0.000000640 36 1 0.000000149 0.000001657 0.000001007 37 1 0.000000994 0.000000322 0.000000269 38 1 0.000001147 -0.000001109 -0.000000439 39 1 -0.000001026 -0.000002187 -0.000001474 40 1 -0.000001191 -0.000000929 -0.000000868 41 1 -0.000001105 -0.000000573 -0.000000571 42 1 -0.000001019 0.000000731 0.000000288 43 1 -0.000000040 0.000001854 0.000001171 44 1 0.000000917 0.000001382 0.000000506 45 1 0.000001504 0.000000073 0.000000513 46 1 -0.000002018 0.000000963 0.000000110 47 1 -0.000002345 0.000001733 0.000000978 48 1 -0.000001901 0.000001707 0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002999 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001413 RMS 0.000000287 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 DE= -3.55D-11 DEPred=-1.41D-10 R= 2.52D-01 Trust test= 2.52D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00213 0.00240 0.00384 0.00448 0.00628 Eigenvalues --- 0.00766 0.00917 0.01085 0.01359 0.01459 Eigenvalues --- 0.01643 0.01828 0.01962 0.02035 0.02062 Eigenvalues --- 0.02150 0.02161 0.02181 0.02194 0.02206 Eigenvalues --- 0.02213 0.02220 0.02241 0.02255 0.02265 Eigenvalues --- 0.02293 0.02316 0.02396 0.02473 0.02505 Eigenvalues --- 0.02650 0.03034 0.03265 0.04414 0.04787 Eigenvalues --- 0.04970 0.05213 0.05288 0.05485 0.05549 Eigenvalues --- 0.05754 0.05857 0.06462 0.07313 0.07445 Eigenvalues --- 0.08120 0.08399 0.08719 0.09521 0.12391 Eigenvalues --- 0.13760 0.14652 0.14794 0.15650 0.15712 Eigenvalues --- 0.15905 0.15948 0.15979 0.15990 0.16003 Eigenvalues --- 0.16021 0.16085 0.16203 0.17384 0.18925 Eigenvalues --- 0.18953 0.19548 0.20042 0.21823 0.21944 Eigenvalues --- 0.22125 0.22670 0.22952 0.23334 0.23745 Eigenvalues --- 0.23842 0.24511 0.24705 0.25024 0.25140 Eigenvalues --- 0.25403 0.25467 0.25775 0.27125 0.27669 Eigenvalues --- 0.28997 0.29428 0.30376 0.31211 0.31966 Eigenvalues --- 0.33064 0.33623 0.33867 0.34520 0.34580 Eigenvalues --- 0.34645 0.34876 0.35307 0.35312 0.35481 Eigenvalues --- 0.35503 0.35575 0.35634 0.35673 0.35762 Eigenvalues --- 0.35978 0.36313 0.36356 0.37136 0.37956 Eigenvalues --- 0.38068 0.40501 0.41479 0.42270 0.42714 Eigenvalues --- 0.42909 0.43610 0.44705 0.45472 0.45782 Eigenvalues --- 0.46772 0.47153 0.47398 0.48079 0.48272 Eigenvalues --- 0.49123 0.49767 0.50795 0.51123 0.52115 Eigenvalues --- 0.52747 0.53693 0.55168 0.56992 0.61087 Eigenvalues --- 0.61609 0.65385 1.28788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-4.36130143D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21928 0.10164 0.50776 0.12132 0.04999 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90812 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.00000 -0.00001 3.10882 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 -0.00001 0.00000 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.074720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927904 6.677683 2 9 0 -2.006182 10.812518 2.835525 3 9 0 2.413175 9.468320 0.000847 4 8 0 1.073029 8.393387 4.472319 5 7 0 1.116865 11.170570 5.083989 6 7 0 2.152638 10.907528 5.912785 7 7 0 2.697555 12.553290 4.461013 8 7 0 -0.511493 7.358096 6.486377 9 7 0 3.790008 4.281192 11.977994 10 6 0 3.071314 11.761247 5.500744 11 6 0 1.461855 12.147072 4.227215 12 6 0 -0.104898 10.396314 5.145678 13 6 0 -0.064359 9.169081 4.193960 14 6 0 -1.365212 8.319713 4.372524 15 6 0 -1.374016 7.104571 3.433818 16 6 0 -1.499542 7.859483 5.800689 17 6 0 -2.209289 7.235592 8.040795 18 6 0 -0.891020 7.006886 7.765462 19 6 0 2.997883 4.743542 11.267999 20 6 0 0.109589 6.428525 8.681389 21 6 0 -0.108407 6.397939 10.064247 22 6 0 0.832844 5.842976 10.916277 23 6 0 2.017457 5.315499 10.389352 24 6 0 2.251147 5.348229 9.010228 25 6 0 1.300416 5.902023 8.167177 26 6 0 0.063027 9.652208 2.751845 27 6 0 1.188622 9.324934 1.997862 28 6 0 1.314190 9.798909 0.702243 29 6 0 0.354147 10.599529 0.106110 30 6 0 -0.774465 10.932158 0.846914 31 6 0 -0.898445 10.457617 2.141433 32 1 0 4.042950 11.818883 5.970679 33 1 0 0.791086 12.526707 3.470003 34 1 0 0.903504 7.945447 5.320817 35 1 0 -2.219675 8.957453 4.136193 36 1 0 -2.757833 7.022005 8.946009 37 1 0 -1.011531 6.825030 10.485980 38 1 0 0.658266 5.824782 11.985828 39 1 0 3.169747 4.939627 8.604970 40 1 0 1.475132 5.923626 7.098005 41 1 0 1.961688 8.704701 2.431006 42 1 0 0.486805 10.952852 -0.909175 43 1 0 -1.557592 11.555481 0.432309 44 1 0 -0.946564 11.044997 4.901388 45 1 0 -0.209765 10.061720 6.178063 46 1 0 -0.495101 6.482282 3.614986 47 1 0 -2.270845 6.503543 3.600147 48 1 0 -1.365169 7.427019 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904772 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648879 4.244152 4.790149 0.000000 5 N 5.472193 3.864869 5.515108 2.844082 0.000000 6 N 5.994980 5.174393 6.090173 3.092152 1.352375 7 N 7.660880 5.272347 5.430562 4.465871 2.190570 8 N 2.553165 5.243648 7.420837 2.763868 4.376436 9 N 9.348777 12.642736 13.124558 8.979270 10.106261 10 C 7.270102 5.812439 5.994959 4.048862 2.083856 11 C 6.606891 3.968012 5.093418 3.781721 1.344112 12 C 4.096417 3.020748 5.802685 2.419223 1.447751 13 C 4.035561 2.883905 4.879540 1.404576 2.488654 14 C 2.848971 2.997880 5.891271 2.441394 3.846332 15 C 3.717703 3.808735 5.631644 2.954244 5.045780 16 C 1.733180 4.215365 7.178850 2.944103 4.280484 17 C 1.717968 6.319058 9.539026 4.984789 5.940543 18 C 2.539573 6.326982 8.790085 4.077335 5.343983 19 C 8.191498 11.531686 12.231686 7.950328 9.115201 20 C 3.986026 7.607234 9.481491 4.743961 6.036793 21 C 4.704243 8.680120 10.819318 6.053699 7.005873 22 C 6.078561 9.902271 11.609788 6.934471 7.904397 23 C 6.760533 10.171883 11.194800 6.736218 7.952345 24 C 6.292495 9.279561 9.908095 5.590489 7.113480 25 C 4.975473 7.966999 8.980292 4.462127 6.107153 26 C 5.265369 2.373805 3.622844 2.358975 2.975718 27 C 6.429427 3.622342 2.346947 2.646521 3.596624 28 C 7.599839 4.074698 1.344996 4.030771 4.595660 29 C 7.843843 3.614723 2.351661 4.944455 5.068245 30 C 6.924223 2.342225 3.608282 4.796055 4.646157 31 C 5.600334 1.354548 4.065421 3.685211 3.637088 32 H 8.071105 6.887232 6.619684 4.774886 3.125460 33 H 6.764373 3.341514 4.901015 4.262448 2.133118 34 H 4.125936 4.781532 5.735880 0.974340 3.240837 35 H 2.849038 2.275650 6.231001 3.357536 4.114450 36 H 2.453816 7.229868 10.617896 6.047321 6.865790 37 H 4.432299 8.684403 11.342558 6.555094 7.252261 38 H 6.777207 10.756619 12.648907 7.951263 8.742033 39 H 7.114944 9.724587 9.752558 5.779575 7.445554 40 H 4.914987 7.361355 7.988394 3.627070 5.631610 41 H 6.571576 4.511156 2.587011 2.248019 3.719214 42 H 8.878010 4.500828 2.596705 5.987904 6.030124 43 H 7.363703 2.555127 4.506594 5.765473 5.379498 44 H 4.130253 2.333372 6.147280 3.360638 2.075295 45 H 3.542404 3.868253 6.737206 2.708959 2.046092 46 H 4.208198 4.652082 5.516928 2.616558 5.170730 47 H 3.467188 4.384286 6.609456 3.938742 5.954789 48 H 4.613285 3.474300 4.914476 3.348678 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474939 6.433516 0.000000 9 N 9.131050 11.230586 7.624179 0.000000 10 C 1.320067 1.359437 5.761572 9.920811 0.000000 11 C 2.203360 1.321600 5.650859 11.285696 2.088324 12 C 2.438496 3.602091 3.345677 9.962206 3.475261 13 C 3.300247 4.376340 2.955465 9.966885 4.273108 14 C 4.630817 5.868312 2.474251 10.036390 5.727111 15 C 5.748482 6.879052 3.182190 10.375044 6.761492 16 C 4.758316 6.437560 1.302996 8.884965 6.017180 17 C 6.085881 8.072786 2.305154 7.760256 7.403930 18 C 5.283112 7.386463 1.379655 6.861987 6.590370 19 C 8.208989 10.364238 6.481939 1.159880 9.083766 20 C 5.648069 7.875397 2.463315 5.387405 6.879406 21 C 6.533251 8.783963 3.726330 4.831219 7.726659 22 C 7.240613 9.496098 4.871021 3.508736 8.328545 23 C 7.164407 9.380477 5.079469 2.595287 8.158233 24 C 6.364720 8.532733 4.247537 3.509173 7.356354 25 C 5.555506 7.741253 2.868493 4.831924 6.676559 26 C 3.991722 4.275310 4.420379 11.307521 4.588495 27 C 4.331345 4.332006 5.187061 11.480835 4.663725 28 C 5.392752 4.860932 6.538110 12.795211 5.473926 29 C 6.086617 5.317323 7.208608 13.880496 6.150989 30 C 5.850777 5.267324 6.681812 13.746661 6.093894 31 C 4.871819 4.764821 5.351196 12.525484 5.361288 32 H 2.099332 2.151403 6.395898 9.642022 1.080850 33 H 3.231524 2.148821 6.124521 12.221618 3.147901 34 H 3.268744 5.018973 1.925027 8.128756 4.392277 35 H 5.106486 6.100386 3.316503 10.930579 6.141484 36 H 6.957763 8.970594 3.347953 7.718757 8.264939 37 H 6.898759 9.103324 4.065836 5.634891 8.117169 38 H 8.059114 10.298270 5.827809 3.491495 9.117057 39 H 6.625573 8.681199 4.887633 3.492213 7.495359 40 H 5.167499 7.238819 2.525564 5.645399 6.259142 41 H 4.124523 4.412943 4.937206 10.679661 4.471804 42 H 7.022548 6.023931 8.283300 14.882920 6.958466 43 H 6.649907 5.944102 7.440705 14.656566 6.867178 44 H 3.262955 3.968435 4.036672 10.874858 4.124995 45 H 2.523234 4.196271 2.737824 9.113280 3.756678 46 H 5.645636 6.911292 3.002033 9.651262 6.644010 47 H 6.656620 7.875629 3.486532 10.576441 7.732683 48 H 6.074298 6.860933 4.184698 11.331229 6.938517 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839389 3.921313 2.560316 1.535518 0.000000 16 C 5.443264 2.968094 2.521186 1.506490 2.487514 17 C 7.221034 4.774968 4.810120 3.917141 4.683918 18 C 6.669087 4.355395 4.256064 3.668841 4.359583 19 C 10.331713 8.891788 8.888462 8.909163 9.276980 20 C 7.373606 5.318890 5.260981 4.931323 5.495008 21 C 8.342014 6.338717 6.491644 6.137466 6.787023 22 C 9.213079 7.410266 7.553641 7.333920 7.902470 23 C 9.216888 7.603629 7.587288 7.527946 7.942437 24 C 8.350117 6.780033 6.569392 6.589087 6.879163 25 C 7.385797 5.594909 5.321911 5.229741 5.568069 26 C 3.218351 2.512436 1.526216 2.538112 3.003437 27 C 3.606818 3.567884 2.533198 3.629264 3.682267 28 C 4.238054 4.702640 3.806463 4.778931 4.684806 29 C 4.539319 5.064511 4.351074 5.133814 5.125907 30 C 4.231262 4.383472 3.849078 4.427615 4.658536 31 C 3.574320 3.107887 2.562984 3.125103 3.624823 32 H 3.132000 4.461947 5.200785 6.636754 7.616030 33 H 1.080474 2.854690 3.539710 4.812792 5.838539 34 H 4.377370 2.655992 1.924538 2.487249 3.074888 35 H 4.871922 2.749847 2.166452 1.092095 2.154447 36 H 8.144882 5.732934 5.869132 4.953807 5.683838 37 H 8.579855 6.488056 6.780947 6.303453 7.067003 38 H 10.040577 8.262504 8.509979 8.263265 8.882843 39 H 8.604004 7.243302 6.914097 7.064307 7.216202 40 H 6.853677 5.129621 4.619144 4.608366 4.789419 41 H 3.914859 3.808120 2.725531 3.871173 3.833141 42 H 5.362778 6.109099 5.433930 6.185445 6.093727 43 H 4.885525 5.066541 4.698368 5.102205 5.371532 44 H 2.733050 1.090353 2.190388 2.807515 4.226516 45 H 3.308900 1.090306 2.180508 2.762177 4.198940 46 H 6.024479 4.220772 2.782021 2.169588 1.092042 47 H 6.795270 4.715258 3.510882 2.171454 1.092338 48 H 5.800463 4.242326 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720023 1.399889 26 C 3.866644 6.243112 5.748416 10.258327 6.749355 27 C 4.882137 7.240731 6.554652 10.497525 7.363628 28 C 6.137802 8.534626 7.908691 11.833290 8.745130 29 C 6.585761 8.991469 8.551210 12.879042 9.538998 30 C 5.874263 8.214332 7.955353 12.693644 9.079827 31 C 4.527888 6.848520 6.598279 11.451037 7.747304 32 H 6.813587 8.023866 7.121840 8.900237 7.202446 33 H 5.697548 7.608567 7.193668 11.236386 8.050515 34 H 2.451999 4.194241 3.174508 7.071606 3.771578 35 H 2.120065 4.267415 4.329160 9.789925 5.699101 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822883 2.753564 2.729252 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179952 5.875693 4.633375 2.675764 3.404001 40 H 3.778790 4.023066 2.686564 4.593498 2.150985 41 H 4.904006 7.143183 6.283068 9.739453 6.904964 42 H 7.650933 10.059270 9.629037 13.897648 10.610878 43 H 6.517919 8.773552 8.655007 13.585545 9.854566 44 H 3.355895 5.095285 4.950994 9.787786 6.059347 45 H 2.579881 3.931268 3.509409 8.029911 4.423656 46 H 2.771801 4.805591 4.202191 8.590272 5.102644 47 H 2.697382 4.501005 4.416687 9.468530 5.611694 48 H 3.440366 5.716445 5.412406 10.249466 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042169 8.997686 7.904395 6.702301 27 C 8.678488 9.580643 9.337004 8.131200 7.056150 28 C 10.061684 10.963921 10.697459 9.471486 8.420875 29 C 10.818125 11.820053 11.680439 10.509904 9.377782 30 C 10.293785 11.396284 11.419274 10.342837 9.121055 31 C 8.937345 10.064301 10.147513 9.121738 7.867529 32 H 7.961011 8.394949 8.119193 7.370127 6.881521 33 H 9.047372 10.006048 10.068907 9.184575 8.136910 34 H 5.091059 5.977838 5.817866 4.708868 3.526314 35 H 6.793408 8.061475 8.385649 7.534651 6.162429 36 H 2.942681 4.262044 5.272455 5.281621 4.281392 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025718 8.650149 7.391607 6.418407 42 H 11.896113 12.886888 12.719251 11.529061 10.418877 43 H 11.021552 12.176225 12.282550 11.252428 9.997898 44 H 6.996626 8.149000 8.469375 7.717583 6.493418 45 H 5.341909 6.429269 6.724737 6.024470 4.851835 46 H 6.461395 7.448557 7.318905 6.159269 4.927781 47 H 6.817029 7.974647 8.117530 7.145078 5.828679 48 H 7.844014 8.946141 8.937906 7.824519 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558342 5.490924 6.267603 7.034719 7.088493 33 H 3.050994 3.546348 3.921098 3.901372 3.445886 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040296 4.998826 5.055942 4.099689 36 H 7.296773 8.315932 9.604803 10.031297 9.209690 37 H 8.304484 9.118023 10.486870 11.128955 10.480282 38 H 10.013488 10.596783 11.980952 12.806967 12.337480 39 H 8.131371 8.173716 9.460909 10.592106 10.566677 40 H 5.897921 6.136973 7.479939 8.485710 8.319989 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993507 4.929154 4.988485 4.059693 45 H 3.461371 4.469051 5.690001 6.121753 5.431179 46 H 3.332409 3.678407 4.770494 5.475870 5.248015 47 H 4.010071 4.742940 5.666547 5.989656 5.425134 48 H 2.668698 3.205916 3.956541 4.270621 3.875157 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983412 4.162814 0.000000 34 H 4.434692 5.028115 4.942275 0.000000 35 H 2.824041 7.125559 4.716785 3.490235 0.000000 36 H 7.846210 8.838171 8.537167 5.234516 5.212476 37 H 9.101645 8.418686 9.218595 5.621531 6.806367 38 H 10.990842 9.141517 10.837560 6.998553 8.928211 39 H 9.422086 7.417960 9.465183 4.995645 8.072098 40 H 7.124503 6.528293 7.565117 2.751894 5.623881 41 H 3.367036 5.153549 4.130079 3.169736 4.522759 42 H 3.386796 7.792854 4.663347 6.930434 6.063199 43 H 2.135623 7.880926 3.960700 6.556435 4.572402 44 H 2.822176 5.161156 2.695135 3.633990 2.562065 45 H 4.114049 4.606106 3.796242 2.540246 3.070567 46 H 4.258794 7.390704 6.181453 2.647038 3.061419 47 H 4.432384 8.586983 6.758022 3.887967 2.512298 48 H 3.076405 7.832983 5.641107 3.742167 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726899 2.457288 0.000000 39 H 6.291963 4.957422 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789528 10.064168 7.331645 5.454539 42 H 11.095219 12.212022 13.878314 11.570480 9.507094 43 H 9.719880 11.124372 13.085669 11.528644 9.238328 44 H 5.985326 7.000001 8.945134 8.242335 6.076034 45 H 4.836739 5.447673 7.241219 6.599001 4.561687 46 H 5.816448 6.898894 8.475469 6.380504 4.040463 47 H 5.392977 7.007420 8.908426 7.556065 5.157873 48 H 6.714269 8.125771 9.936619 8.085494 5.700033 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476349 5.985455 4.539450 0.000000 45 H 4.538408 7.176926 6.087828 1.771894 0.000000 46 H 3.518063 6.435694 6.082406 4.762039 4.411707 47 H 4.911856 6.909050 6.005498 4.906298 4.853281 48 H 3.564002 5.171805 4.573269 4.423885 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668647528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244080211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000002 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1741 1638. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3669 3569. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000165 0.000001963 0.000001292 2 9 0.000000361 0.000001796 0.000001213 3 9 -0.000001611 -0.000000607 -0.000000704 4 8 -0.000000519 -0.000000232 -0.000000383 5 7 0.000001689 -0.000000431 -0.000000176 6 7 0.000001689 -0.000001246 -0.000000468 7 7 0.000002080 -0.000001342 -0.000000464 8 7 -0.000000233 0.000000471 0.000000312 9 7 -0.000000119 -0.000003206 -0.000001890 10 6 0.000002215 -0.000001847 -0.000000615 11 6 0.000001728 -0.000000435 0.000000117 12 6 0.000001023 0.000000283 0.000000484 13 6 -0.000000069 0.000000370 0.000000184 14 6 -0.000000664 0.000001122 0.000000654 15 6 -0.000001678 0.000001367 0.000000504 16 6 -0.000000348 0.000001148 0.000000650 17 6 0.000000243 0.000001306 0.000000812 18 6 -0.000000042 0.000000402 0.000000222 19 6 0.000000121 -0.000002478 -0.000001510 20 6 -0.000000027 -0.000000247 -0.000000188 21 6 0.000000477 -0.000000267 -0.000000231 22 6 0.000000478 -0.000001064 -0.000000481 23 6 -0.000000188 -0.000001708 -0.000001171 24 6 -0.000000545 -0.000001735 -0.000001305 25 6 -0.000000661 -0.000000926 -0.000000718 26 6 -0.000000440 0.000000609 0.000000261 27 6 -0.000000824 -0.000000023 -0.000000349 28 6 -0.000001101 0.000000006 -0.000000169 29 6 -0.000000896 0.000000677 0.000000347 30 6 -0.000000310 0.000001326 0.000000708 31 6 -0.000000054 0.000001263 0.000000795 32 1 0.000002347 -0.000002445 -0.000001062 33 1 0.000001749 -0.000000062 0.000000442 34 1 -0.000000435 -0.000000379 -0.000000184 35 1 -0.000000240 0.000001864 0.000001093 36 1 0.000000410 0.000001505 0.000001039 37 1 0.000000961 0.000000195 0.000000311 38 1 0.000000931 -0.000001094 -0.000000497 39 1 -0.000001049 -0.000002262 -0.000001616 40 1 -0.000001027 -0.000000971 -0.000000798 41 1 -0.000001106 -0.000000652 -0.000000620 42 1 -0.000001037 0.000000734 0.000000248 43 1 -0.000000083 0.000001849 0.000001156 44 1 0.000001421 0.000000873 0.000000904 45 1 0.000001304 0.000000286 0.000000438 46 1 -0.000002076 0.000000769 0.000000054 47 1 -0.000002071 0.000001938 0.000000788 48 1 -0.000001939 0.000001540 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003206 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000369 RMS 0.000000087 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 DE= -1.32D-11 DEPred=-7.07D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00021 0.00247 0.00513 0.00618 Eigenvalues --- 0.00697 0.01041 0.01080 0.01300 0.01462 Eigenvalues --- 0.01710 0.01832 0.01883 0.01987 0.02035 Eigenvalues --- 0.02128 0.02151 0.02176 0.02182 0.02194 Eigenvalues --- 0.02202 0.02219 0.02229 0.02239 0.02257 Eigenvalues --- 0.02275 0.02322 0.02361 0.02449 0.02493 Eigenvalues --- 0.02671 0.03054 0.03191 0.04040 0.04372 Eigenvalues --- 0.04943 0.05216 0.05332 0.05506 0.05559 Eigenvalues --- 0.05784 0.05972 0.06167 0.06648 0.07297 Eigenvalues --- 0.07948 0.08391 0.08697 0.09396 0.12895 Eigenvalues --- 0.13924 0.14223 0.14616 0.15054 0.15732 Eigenvalues --- 0.15763 0.15880 0.15959 0.15978 0.15994 Eigenvalues --- 0.16011 0.16055 0.16223 0.16962 0.18076 Eigenvalues --- 0.19153 0.19334 0.19724 0.21167 0.21819 Eigenvalues --- 0.22013 0.22430 0.22787 0.22914 0.23694 Eigenvalues --- 0.23915 0.24589 0.24713 0.25007 0.25312 Eigenvalues --- 0.25448 0.25926 0.26320 0.27175 0.27505 Eigenvalues --- 0.28988 0.29563 0.30411 0.31036 0.31731 Eigenvalues --- 0.32801 0.33307 0.33864 0.34289 0.34544 Eigenvalues --- 0.34652 0.34847 0.34880 0.35386 0.35485 Eigenvalues --- 0.35501 0.35539 0.35578 0.35651 0.35692 Eigenvalues --- 0.35924 0.36057 0.36217 0.36777 0.37670 Eigenvalues --- 0.38660 0.40057 0.40974 0.42198 0.42707 Eigenvalues --- 0.43131 0.43950 0.45065 0.45724 0.45874 Eigenvalues --- 0.46681 0.47029 0.47899 0.48022 0.48419 Eigenvalues --- 0.48675 0.49588 0.50279 0.51597 0.52272 Eigenvalues --- 0.53019 0.53150 0.53977 0.56425 0.60508 Eigenvalues --- 0.63080 0.66809 1.29633 Eigenvalue 1 is 2.43D-05 Eigenvector: D63 D67 D65 D15 D16 1 0.37919 0.33202 0.31857 0.21367 0.20329 D64 D6 D14 D7 D68 1 0.19176 -0.18991 0.17837 -0.16837 0.14460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-5.02374292D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47819 0.16651 0.02229 0.44285 -0.10984 Iteration 1 RMS(Cart)= 0.00029748 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 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84123 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 -0.00001 -0.00001 2.73584 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46229 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00002 0.00001 1.86043 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00002 0.00001 2.11323 A5 2.25531 0.00000 0.00000 -0.00001 -0.00001 2.25530 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78843 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20986 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95448 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90045 0.00000 0.00000 0.00002 0.00002 1.90047 A17 1.86046 0.00000 0.00000 -0.00003 -0.00003 1.86044 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001516 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-9.343491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992701 7.928426 6.677831 2 9 0 -2.006178 10.812435 2.835384 3 9 0 2.413092 9.468009 0.000684 4 8 0 1.073156 8.393587 4.472408 5 7 0 1.116729 11.170798 5.084038 6 7 0 2.152475 10.907859 5.912907 7 7 0 2.697286 12.553745 4.461238 8 7 0 -0.511422 7.358124 6.486394 9 7 0 3.789754 4.280390 11.977843 10 6 0 3.071063 11.761726 5.500980 11 6 0 1.461679 12.147349 4.227300 12 6 0 -0.104964 10.396433 5.145626 13 6 0 -0.064275 9.169188 4.193944 14 6 0 -1.365074 8.319750 4.372532 15 6 0 -1.373764 7.104527 3.433929 16 6 0 -1.499422 7.859622 5.800730 17 6 0 -2.209126 7.236061 8.040942 18 6 0 -0.890917 7.007090 7.765538 19 6 0 2.997731 4.742958 11.267877 20 6 0 0.109647 6.428571 8.681414 21 6 0 -0.108299 6.397969 10.064279 22 6 0 0.832887 5.842825 10.916260 23 6 0 2.017377 5.315130 10.389280 24 6 0 2.251014 5.347861 9.010148 25 6 0 1.300367 5.901877 8.167148 26 6 0 0.063091 9.652214 2.751784 27 6 0 1.188659 9.324874 1.997788 28 6 0 1.314151 9.798691 0.702106 29 6 0 0.354067 10.599219 0.105912 30 6 0 -0.774514 10.931913 0.846732 31 6 0 -0.898435 10.457515 2.141309 32 1 0 4.042653 11.819486 5.970996 33 1 0 0.790934 12.526945 3.470046 34 1 0 0.903593 7.945605 5.320869 35 1 0 -2.219572 8.957416 4.136124 36 1 0 -2.757650 7.022648 8.946208 37 1 0 -1.011323 6.825211 10.486072 38 1 0 0.658356 5.824646 11.985821 39 1 0 3.169520 4.939089 8.604843 40 1 0 1.475049 5.923468 7.097972 41 1 0 1.961756 8.704709 2.430970 42 1 0 0.486661 10.952408 -0.909425 43 1 0 -1.557689 11.555153 0.432090 44 1 0 -0.946681 11.045026 4.901279 45 1 0 -0.209859 10.061841 6.178008 46 1 0 -0.494826 6.482296 3.615216 47 1 0 -2.270570 6.503463 3.600252 48 1 0 -1.364852 7.426861 2.390335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904604 0.000000 3 F 8.727955 5.419682 0.000000 4 O 4.648813 4.244169 4.790211 0.000000 5 N 5.471797 3.864895 5.515481 2.844097 0.000000 6 N 5.994579 5.174423 6.090605 3.092172 1.352380 7 N 7.660471 5.272394 5.431305 4.465964 2.190567 8 N 2.553163 5.243704 7.420837 2.763912 4.376523 9 N 9.348796 12.642982 13.124745 8.979413 10.106797 10 C 7.269690 5.812480 5.995608 4.048944 2.083856 11 C 6.606505 3.968055 5.093950 3.781766 1.344113 12 C 4.096064 3.020743 5.802844 2.419211 1.447745 13 C 4.035451 2.883909 4.879556 1.404581 2.488671 14 C 2.848984 2.997885 5.891187 2.441392 3.846304 15 C 3.717884 3.808777 5.631474 2.954240 5.045787 16 C 1.733183 4.215351 7.178802 2.944098 4.280394 17 C 1.717972 6.318977 9.538985 4.984745 5.940265 18 C 2.539579 6.326996 8.790082 4.077335 5.343926 19 C 8.191520 11.531895 12.231825 7.950439 9.115655 20 C 3.986035 7.607302 9.481514 4.743983 6.036890 21 C 4.704264 8.680229 10.819358 6.053706 7.005954 22 C 6.078580 9.902418 11.609858 6.934504 7.904598 23 C 6.760551 10.172055 11.194906 6.736307 7.952711 24 C 6.292501 9.279707 9.908196 5.590607 7.113898 25 C 4.975480 7.967090 8.980345 4.462214 6.107440 26 C 5.265278 2.373811 3.622842 2.359008 2.975845 27 C 6.429358 3.622346 2.346944 2.646579 3.596880 28 C 7.599748 4.074695 1.344995 4.030828 4.595975 29 C 7.843731 3.614725 2.351657 4.944511 5.068540 30 C 6.924089 2.342223 3.608274 4.796093 4.646356 31 C 5.600203 1.354549 4.065416 3.685240 3.637212 32 H 8.070698 6.887276 6.620388 4.774983 3.125464 33 H 6.764034 3.341583 4.901526 4.262514 2.133131 34 H 4.125863 4.781539 5.735911 0.974334 3.240892 35 H 2.849004 2.275644 6.230902 3.357536 4.114426 36 H 2.453817 7.229756 10.617851 6.047267 6.865443 37 H 4.432340 8.684510 11.342590 6.555075 7.252220 38 H 6.777231 10.756778 12.648980 7.951283 8.742200 39 H 7.114948 9.724747 9.752684 5.779734 7.446087 40 H 4.914994 7.361427 7.988441 3.627202 5.631944 41 H 6.571537 4.511160 2.587010 2.248083 3.719467 42 H 8.877888 4.500826 2.596704 5.987960 6.030446 43 H 7.363538 2.555112 4.506593 5.765502 5.379671 44 H 4.129834 2.333357 6.147430 3.360625 2.075302 45 H 3.541962 3.868241 6.737347 2.708924 2.046067 46 H 4.208359 4.652142 5.516820 2.616559 5.170744 47 H 3.467490 4.384309 6.609244 3.938747 5.954782 48 H 4.613467 3.474403 4.914222 3.348652 5.237494 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.475025 6.433626 0.000000 9 N 9.131674 11.231262 7.624210 0.000000 10 C 1.320066 1.359436 5.761679 9.921525 0.000000 11 C 2.203362 1.321594 5.650956 11.286270 2.088320 12 C 2.438505 3.602081 3.345772 9.962630 3.475262 13 C 3.300272 4.376402 2.955540 9.967094 4.273165 14 C 4.630790 5.868335 2.474239 10.036406 5.727119 15 C 5.748480 6.879156 3.182057 10.374783 6.761559 16 C 4.758223 6.437499 1.302989 8.884988 6.017108 17 C 6.085573 8.072480 2.305151 7.760267 7.403610 18 C 5.283037 7.386406 1.379656 6.862004 6.590301 19 C 8.209517 10.364797 6.481961 1.159880 9.084359 20 C 5.648167 7.875501 2.463312 5.387422 6.879511 21 C 6.533307 8.784018 3.726348 4.831220 7.726702 22 C 7.240816 9.496302 4.871038 3.508735 8.328750 23 C 7.164830 9.380912 5.079485 2.595292 8.158697 24 C 6.365233 8.533260 4.247534 3.509192 7.356929 25 C 5.555857 7.741609 2.868478 4.831942 6.676948 26 C 3.991850 4.275523 4.420432 11.307726 4.588683 27 C 4.331621 4.332453 5.187096 11.481028 4.664123 28 C 5.393097 4.861528 6.538125 12.795410 5.474435 29 C 6.086931 5.317868 7.208628 13.880717 6.151443 30 C 5.850981 5.267674 6.681839 13.746888 6.094183 31 C 4.871942 4.765025 5.351240 12.525710 5.361461 32 H 2.099335 2.151399 6.396013 9.642828 1.080851 33 H 3.231533 2.148804 6.124638 12.222160 3.147894 34 H 3.268817 5.019089 1.925058 8.128901 4.392395 35 H 5.106465 6.100392 3.316517 10.930651 6.141482 36 H 6.957378 8.970191 3.347950 7.718762 8.264523 37 H 6.898657 9.103214 4.065872 5.634877 8.117031 38 H 8.059264 10.298416 5.827832 3.491482 9.117194 39 H 6.626244 8.681904 4.887626 3.492235 7.496134 40 H 5.167924 7.239255 2.525536 5.645414 6.259624 41 H 4.124819 4.413397 4.937243 10.679839 4.472234 42 H 7.022901 6.024547 8.283308 14.883143 6.958981 43 H 6.650088 5.944412 7.440721 14.656799 6.867435 44 H 3.262970 3.968422 4.036742 10.875287 4.124993 45 H 2.523222 4.196234 2.737905 9.113735 3.756650 46 H 5.645635 6.911427 3.001835 9.650884 6.644098 47 H 6.656606 7.875710 3.486383 10.576087 7.732731 48 H 6.074327 6.861089 4.184586 11.330955 6.938624 11 12 13 14 15 11 C 0.000000 12 C 2.522577 0.000000 13 C 3.346504 1.553540 0.000000 14 C 4.760476 2.549150 1.563814 0.000000 15 C 5.839454 3.921276 2.560314 1.535518 0.000000 16 C 5.443197 2.968010 2.521184 1.506492 2.487509 17 C 7.220763 4.774757 4.810068 3.917147 4.683982 18 C 6.669040 4.355377 4.256088 3.668841 4.359526 19 C 10.332191 8.892157 8.888640 8.909169 9.276729 20 C 7.373705 5.319002 5.261047 4.931311 5.494863 21 C 8.342093 6.338839 6.491720 6.137484 6.786911 22 C 9.213283 7.410475 7.553749 7.333933 7.902308 23 C 9.217267 7.603939 7.587439 7.527947 7.942209 24 C 8.350552 6.780358 6.569545 6.589059 6.878888 25 C 7.386091 5.595140 5.322022 5.229703 5.567828 26 C 3.218523 2.512485 1.526224 2.538097 3.003429 27 C 3.607164 3.567994 2.533216 3.629219 3.682181 28 C 4.238508 4.702771 3.806477 4.778864 4.684685 29 C 4.539753 5.064637 4.351093 5.133758 5.125814 30 C 4.231558 4.383551 3.849087 4.427575 4.658495 31 C 3.574498 3.107933 2.562991 3.125084 3.624822 32 H 3.131995 4.461955 5.200851 6.636772 7.616109 33 H 1.080475 2.854695 3.539767 4.812831 5.838651 34 H 4.377442 2.656022 1.924548 2.487203 3.074786 35 H 4.871919 2.749806 2.166447 1.092096 2.154452 36 H 8.144531 5.732678 5.869064 4.953812 5.683930 37 H 8.579808 6.488103 6.781003 6.303504 7.066972 38 H 10.040744 8.262697 8.510082 8.263291 8.882705 39 H 8.604569 7.243689 6.914275 7.064267 7.215878 40 H 6.854022 5.129865 4.619264 4.608307 4.789139 41 H 3.915182 3.808231 2.725550 3.871131 3.833041 42 H 5.363254 6.109236 5.433947 6.185376 6.093612 43 H 4.885786 5.066603 4.698368 5.102158 5.371494 44 H 2.733050 1.090351 2.190373 2.807446 4.226470 45 H 3.308873 1.090307 2.180490 2.762091 4.198851 46 H 6.024564 4.220736 2.782029 2.169584 1.092048 47 H 6.795316 4.715215 3.510882 2.171460 1.092338 48 H 5.800579 4.242323 2.824926 2.174018 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226558 1.365998 0.000000 19 C 7.734835 6.613625 5.702127 0.000000 20 C 3.596575 2.537510 1.474667 4.227542 0.000000 21 C 4.716938 3.034760 2.503544 3.719561 1.400269 22 C 5.972921 4.411622 3.775456 2.453546 2.420891 23 C 6.316416 5.202692 4.266723 1.435412 2.792130 24 C 5.538509 4.939384 3.764814 2.453738 2.421043 25 C 4.155902 3.756663 2.486868 3.720034 1.399889 26 C 3.866639 6.243072 5.748438 10.258496 6.749411 27 C 4.882121 7.240704 6.554670 10.497678 7.363674 28 C 6.137764 8.534581 7.908693 11.833444 8.745164 29 C 6.585724 8.991412 8.551213 12.879217 9.539040 30 C 5.874228 8.214261 7.955354 12.693828 9.079872 31 C 4.527869 6.848456 6.598291 11.451223 7.747361 32 H 6.813524 8.023540 7.121773 8.900902 7.202559 33 H 5.697519 7.608344 7.193655 11.236840 8.050632 34 H 2.451966 4.194195 3.174505 7.071723 3.771605 35 H 2.120066 4.267408 4.329173 9.789985 5.699121 36 H 3.489655 1.079782 2.208827 6.611470 2.940142 37 H 4.822932 2.753578 2.729264 4.584704 2.161177 38 H 6.859481 5.077068 4.648571 2.675475 3.403662 39 H 6.179934 5.875704 4.633380 2.675767 3.404004 40 H 3.778757 4.023088 2.686573 4.593503 2.150986 41 H 4.903999 7.143177 6.283094 9.739592 6.905010 42 H 7.650884 10.059203 9.629031 13.897821 10.610911 43 H 6.517871 8.773458 8.654994 13.585733 9.854603 44 H 3.355791 5.095043 4.950961 9.788157 6.059447 45 H 2.579744 3.930983 3.509358 8.030312 4.423774 46 H 2.771770 4.805626 4.202079 8.589905 5.102415 47 H 2.697395 4.501133 4.416638 9.468202 5.611529 48 H 3.440375 5.716516 5.412358 10.249205 6.538226 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407627 1.399709 0.000000 24 C 2.789315 2.426795 1.399165 0.000000 25 C 2.414447 2.789201 2.407540 1.386114 0.000000 26 C 8.005752 9.042273 8.997826 7.904529 6.702391 27 C 8.678546 9.580730 9.337128 8.131324 7.056231 28 C 10.061738 10.964007 10.697579 9.471598 8.420938 29 C 10.818196 11.820160 11.680576 10.510024 9.377848 30 C 10.293866 11.396401 11.419419 10.342960 9.121123 31 C 8.937432 10.064423 10.147666 9.121872 7.867611 32 H 7.961044 8.395160 8.119706 7.370777 6.881955 33 H 9.047479 10.006264 10.069272 9.184978 8.137187 34 H 5.091075 5.977883 5.817964 4.708991 3.526409 35 H 6.793472 8.061540 8.385699 7.534662 6.162422 36 H 2.942680 4.262047 5.272471 5.281639 4.281420 37 H 1.084387 2.133367 3.385666 3.873468 3.402038 38 H 2.146807 1.083860 2.157658 3.408594 3.873036 39 H 3.873291 3.408701 2.157094 1.083984 2.147620 40 H 3.395751 3.872751 3.390708 2.142396 1.083567 41 H 8.238543 9.025790 8.650263 7.391731 6.418492 42 H 11.896179 12.886991 12.719385 11.529173 10.418933 43 H 11.021631 12.176345 12.282697 11.252546 9.997957 44 H 6.996755 8.149218 8.469681 7.717885 6.493620 45 H 5.342038 6.429498 6.725077 6.024825 4.852088 46 H 6.461187 7.448288 7.318565 6.158886 4.927443 47 H 6.816905 7.974451 8.117237 7.144727 5.828382 48 H 7.843912 8.945983 8.937673 7.824235 6.542212 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405782 1.385295 0.000000 29 C 2.825266 2.428929 1.384939 0.000000 30 C 2.443038 2.785957 2.380679 1.390394 0.000000 31 C 1.394892 2.378957 2.720458 2.394093 1.384319 32 H 5.558535 5.491335 6.268137 7.035193 7.088792 33 H 3.051186 3.546688 3.921559 3.901844 3.446235 34 H 3.196741 3.609226 4.993542 5.877025 5.634890 35 H 2.758567 4.040241 4.998742 5.055862 4.099626 36 H 7.296717 8.315897 9.604749 10.031225 9.209598 37 H 8.304548 9.118070 10.486916 11.129023 10.480360 38 H 10.013593 10.596868 11.981040 12.807083 12.337609 39 H 8.131528 8.173867 9.461045 10.592246 10.566818 40 H 5.898010 6.137056 7.479997 8.485762 8.320040 41 H 2.146070 1.081633 2.145963 3.402900 3.867483 42 H 3.908244 3.404931 2.147751 1.083159 2.162191 43 H 3.410145 3.868848 3.377208 2.162178 1.083383 44 H 2.753161 3.993603 4.929277 4.988611 4.059777 45 H 3.461402 4.469140 5.690111 6.121858 5.431240 46 H 3.332441 3.678375 4.770438 5.475846 5.248030 47 H 4.010050 4.742838 5.666393 5.989520 5.425055 48 H 2.668682 3.205771 3.956356 4.270495 3.875126 31 32 33 34 35 31 C 0.000000 32 H 6.398111 0.000000 33 H 2.983631 4.162802 0.000000 34 H 4.434704 5.028252 4.942359 0.000000 35 H 2.824002 7.125564 4.716815 3.490207 0.000000 36 H 7.846123 8.837740 8.536866 5.234465 5.212462 37 H 9.101728 8.418513 9.218596 5.621521 6.806468 38 H 10.990973 9.141646 10.837749 6.998585 8.928296 39 H 9.422238 7.418853 9.465694 4.995803 8.072095 40 H 7.124572 6.528836 7.565433 2.752035 5.623843 41 H 3.367035 5.154004 4.130375 3.169774 4.522711 42 H 3.386796 7.793401 4.663852 6.930459 6.063106 43 H 2.135616 7.881192 3.961009 6.556440 4.572330 44 H 2.822222 5.161156 2.695148 3.634003 2.561997 45 H 4.114078 4.606086 3.796233 2.540259 3.070504 46 H 4.258834 7.390806 6.181588 2.646905 3.061423 47 H 4.432358 8.587044 6.758114 3.887880 2.512298 48 H 3.076430 7.833096 5.641281 3.742054 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.726896 2.457276 0.000000 39 H 6.291986 4.957411 4.303622 0.000000 40 H 4.747621 4.298186 4.956593 2.472022 0.000000 41 H 8.218908 8.789561 10.064234 7.331801 5.454640 42 H 11.095137 12.212087 13.878429 11.570611 9.507132 43 H 9.719759 11.124452 13.085804 11.528777 9.238364 44 H 5.985029 7.000066 8.945347 8.242691 6.076232 45 H 4.836410 5.447708 7.241430 6.599418 4.561949 46 H 5.816513 6.898770 8.475221 6.380071 4.040086 47 H 5.393148 7.007406 8.908264 7.555646 5.157529 48 H 6.714368 8.125756 9.936488 8.085150 5.699743 41 42 43 44 45 41 H 0.000000 42 H 4.287924 0.000000 43 H 4.950459 2.518399 0.000000 44 H 4.476441 5.985594 4.539517 0.000000 45 H 4.538504 7.177044 6.087874 1.771891 0.000000 46 H 3.518004 6.435650 6.082421 4.761999 4.411604 47 H 4.911750 6.908880 6.005416 4.906236 4.853186 48 H 3.563828 5.171654 4.573260 4.423892 4.756427 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774677 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318838 0.0729654 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4503451910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4078892710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000515 0.000109 -0.000086 Rot= 1.000000 -0.000003 -0.000005 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3643 3537. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3638 3578. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 0.000000912 -0.000001553 0.000001256 2 9 0.000002097 0.000002504 0.000001337 3 9 0.000000151 -0.000000119 -0.000000464 4 8 -0.000000558 0.000004822 -0.000010486 5 7 0.000006789 -0.000001172 -0.000009398 6 7 -0.000004298 0.000002189 0.000001503 7 7 0.000009415 -0.000002370 -0.000002374 8 7 0.000006174 -0.000002160 0.000002423 9 7 0.000000900 -0.000000963 -0.000002818 10 6 0.000005424 -0.000002909 -0.000001504 11 6 -0.000005138 0.000004908 0.000003711 12 6 0.000002073 -0.000000967 0.000002347 13 6 0.000002128 -0.000001603 0.000003153 14 6 -0.000006640 -0.000004425 -0.000001507 15 6 0.000002688 -0.000002921 0.000001270 16 6 -0.000004742 0.000006892 -0.000000824 17 6 0.000001526 0.000003672 0.000000561 18 6 -0.000000713 -0.000000325 -0.000003044 19 6 -0.000005001 -0.000004850 -0.000002781 20 6 -0.000000748 -0.000002845 0.000000922 21 6 0.000001311 0.000003084 0.000001859 22 6 0.000001343 -0.000002615 0.000001795 23 6 0.000002166 0.000000172 -0.000000589 24 6 0.000003751 -0.000001413 -0.000002422 25 6 -0.000002494 -0.000003977 -0.000000138 26 6 -0.000001135 0.000000685 0.000004983 27 6 -0.000002610 0.000002063 0.000003548 28 6 -0.000001107 -0.000000405 -0.000004003 29 6 -0.000001357 -0.000000401 0.000004799 30 6 -0.000002975 0.000001103 -0.000000697 31 6 0.000001629 0.000001049 0.000003512 32 1 0.000001387 -0.000003043 -0.000000766 33 1 0.000000245 -0.000002898 0.000000690 34 1 -0.000001135 -0.000002456 0.000003863 35 1 0.000000377 0.000001294 0.000000808 36 1 -0.000000191 0.000001308 0.000001828 37 1 -0.000000862 0.000000320 -0.000000284 38 1 -0.000000106 -0.000001125 -0.000001598 39 1 -0.000002250 -0.000001415 -0.000001698 40 1 -0.000000910 -0.000000049 -0.000002034 41 1 -0.000000060 -0.000002066 -0.000000228 42 1 -0.000000322 0.000001280 -0.000000851 43 1 0.000001072 0.000001857 0.000000895 44 1 0.000002377 0.000003857 0.000001006 45 1 -0.000000368 -0.000000396 0.000000293 46 1 -0.000005050 0.000002251 -0.000000433 47 1 -0.000002342 0.000002445 0.000001449 48 1 -0.000002823 0.000003692 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010486 RMS 0.000002905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009657 RMS 0.000001976 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 DE= 4.10D-09 DEPred=-9.34D-11 R=-4.39D+01 Trust test=-4.39D+01 RLast= 8.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00053 0.00243 0.00296 0.00549 Eigenvalues --- 0.00699 0.00853 0.00995 0.01076 0.01538 Eigenvalues --- 0.01685 0.01844 0.01871 0.02007 0.02053 Eigenvalues --- 0.02124 0.02149 0.02168 0.02182 0.02188 Eigenvalues --- 0.02199 0.02208 0.02226 0.02239 0.02244 Eigenvalues --- 0.02265 0.02316 0.02335 0.02422 0.02464 Eigenvalues --- 0.02562 0.03215 0.03346 0.03981 0.04428 Eigenvalues --- 0.04909 0.05140 0.05212 0.05250 0.05419 Eigenvalues --- 0.05618 0.05774 0.05913 0.06220 0.07129 Eigenvalues --- 0.07820 0.08390 0.08741 0.09480 0.11918 Eigenvalues --- 0.12980 0.14113 0.14672 0.15030 0.15702 Eigenvalues --- 0.15724 0.15902 0.15972 0.15981 0.15993 Eigenvalues --- 0.16012 0.16043 0.16200 0.16804 0.17964 Eigenvalues --- 0.18872 0.19674 0.19919 0.21235 0.21903 Eigenvalues --- 0.21997 0.22122 0.22821 0.23122 0.23510 Eigenvalues --- 0.23602 0.24251 0.24736 0.24864 0.25089 Eigenvalues --- 0.25393 0.25457 0.25798 0.26798 0.27590 Eigenvalues --- 0.28744 0.29343 0.30068 0.31099 0.31369 Eigenvalues --- 0.32258 0.33377 0.33948 0.34360 0.34546 Eigenvalues --- 0.34638 0.34671 0.34845 0.35312 0.35352 Eigenvalues --- 0.35485 0.35513 0.35571 0.35583 0.35616 Eigenvalues --- 0.35677 0.36011 0.36381 0.36498 0.36999 Eigenvalues --- 0.38161 0.39291 0.40579 0.41536 0.41796 Eigenvalues --- 0.42820 0.43176 0.43744 0.45649 0.45849 Eigenvalues --- 0.46453 0.46939 0.47283 0.47733 0.48114 Eigenvalues --- 0.48764 0.49132 0.50143 0.50869 0.51174 Eigenvalues --- 0.52413 0.52889 0.53920 0.55960 0.60374 Eigenvalues --- 0.61600 0.66140 1.29245 Eigenvalue 1 is 5.62D-05 Eigenvector: D73 D74 D75 D76 D15 1 -0.29532 -0.28257 -0.27565 -0.26289 -0.25613 D16 D66 D14 D68 D65 1 -0.23983 0.22769 -0.21050 0.20679 0.19506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-2.23423703D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01471 0.47433 0.34616 0.17655 -0.01174 Iteration 1 RMS(Cart)= 0.00028526 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 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27523 R2 3.24650 0.00000 -0.00001 0.00000 -0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84122 0.00000 0.00001 0.00000 0.00001 1.84123 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73584 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49745 0.00001 0.00001 0.00000 0.00001 2.49746 R13 2.46229 0.00001 0.00001 0.00000 0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93576 0.00000 0.00002 0.00000 0.00002 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00001 0.00001 0.00000 0.00001 2.95519 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 -0.00001 0.00000 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 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-0.00001 0.00003 0.00727 D86 3.13920 0.00000 0.00003 -0.00001 0.00002 3.13922 D87 -3.11610 0.00000 0.00001 0.00000 0.00001 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13791 0.00000 -0.00002 0.00000 -0.00002 3.13790 D90 0.00037 0.00000 -0.00003 0.00001 -0.00002 0.00034 D91 0.00594 0.00000 -0.00001 0.00000 -0.00001 0.00593 D92 -3.13161 0.00000 -0.00002 0.00000 -0.00002 -3.13162 D93 -3.14149 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D94 0.00330 0.00000 -0.00001 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 -0.00001 0.00001 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00002 D98 -3.13500 0.00000 -0.00001 0.00000 -0.00001 -3.13501 D99 3.13834 0.00000 0.00003 0.00000 0.00002 3.13836 D100 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00338 D101 -3.10980 0.00000 0.00007 0.00001 0.00008 -3.10972 D102 0.02725 0.00000 0.00007 0.00000 0.00007 0.02732 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D104 3.13885 0.00000 -0.00002 0.00000 -0.00002 3.13883 D105 -0.02199 0.00000 -0.00004 0.00000 -0.00004 -0.02203 D106 3.10888 0.00000 -0.00006 0.00000 -0.00006 3.10882 D107 -3.13284 0.00000 0.00004 0.00001 0.00005 -3.13279 D108 -0.00196 0.00000 0.00003 0.00000 0.00003 -0.00193 D109 3.13915 0.00000 -0.00003 0.00000 -0.00003 3.13911 D110 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D111 0.00213 0.00000 -0.00003 0.00000 -0.00002 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14042 0.00000 0.00003 0.00000 0.00003 -3.14039 D114 0.00068 0.00000 0.00002 0.00000 0.00002 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14029 0.00000 -0.00001 0.00000 -0.00001 3.14028 D117 0.00068 0.00000 0.00002 0.00000 0.00002 0.00070 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14041 0.00000 0.00003 0.00000 0.00003 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13179 0.00000 -0.00005 -0.00001 -0.00006 3.13173 D122 0.00072 0.00000 -0.00003 0.00000 -0.00004 0.00069 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001386 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-4.317226D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927934 6.677698 2 9 0 -2.006192 10.812503 2.835519 3 9 0 2.413190 9.468335 0.000864 4 8 0 1.073031 8.393397 4.472325 5 7 0 1.116866 11.170593 5.083969 6 7 0 2.152672 10.907546 5.912721 7 7 0 2.697526 12.553334 4.460955 8 7 0 -0.511492 7.358099 6.486388 9 7 0 3.789972 4.281123 11.977995 10 6 0 3.071325 11.761281 5.500663 11 6 0 1.461819 12.147114 4.227199 12 6 0 -0.104892 10.396329 5.145677 13 6 0 -0.064357 9.169090 4.193967 14 6 0 -1.365206 8.319716 4.372535 15 6 0 -1.373984 7.104564 3.433842 16 6 0 -1.499538 7.859497 5.800703 17 6 0 -2.209288 7.235613 8.040807 18 6 0 -0.891020 7.006895 7.765474 19 6 0 2.997858 4.743489 11.268000 20 6 0 0.109585 6.428521 8.681399 21 6 0 -0.108419 6.397911 10.064257 22 6 0 0.832827 5.842937 10.916282 23 6 0 2.017439 5.315461 10.389356 24 6 0 2.251136 5.348209 9.010234 25 6 0 1.300416 5.902024 8.167187 26 6 0 0.063027 9.652209 2.751850 27 6 0 1.188629 9.324943 1.997875 28 6 0 1.314199 9.798915 0.702255 29 6 0 0.354149 10.599523 0.106113 30 6 0 -0.774470 10.932141 0.846911 31 6 0 -0.898450 10.457605 2.141432 32 1 0 4.042975 11.818921 5.970566 33 1 0 0.791020 12.526752 3.470013 34 1 0 0.903513 7.945457 5.320821 35 1 0 -2.219677 8.957443 4.136191 36 1 0 -2.757834 7.022035 8.946021 37 1 0 -1.011543 6.824998 10.485995 38 1 0 0.658245 5.824729 11.985833 39 1 0 3.169736 4.939607 8.604974 40 1 0 1.475138 5.923641 7.098017 41 1 0 1.961700 8.704720 2.431026 42 1 0 0.486806 10.952841 -0.909173 43 1 0 -1.557602 11.555452 0.432299 44 1 0 -0.946562 11.045007 4.901384 45 1 0 -0.209749 10.061745 6.178066 46 1 0 -0.495062 6.482291 3.615029 47 1 0 -2.270805 6.503522 3.600165 48 1 0 -1.365128 7.426998 2.390278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904758 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648877 4.244151 4.790143 0.000000 5 N 5.472195 3.864873 5.515078 2.844089 0.000000 6 N 5.995006 5.174394 6.090094 3.092136 1.352375 7 N 7.660884 5.272333 5.430513 4.465892 2.190572 8 N 2.553166 5.243651 7.420840 2.763875 4.376464 9 N 9.348776 12.642756 13.124570 8.979290 10.106329 10 C 7.270122 5.812430 5.994875 4.048864 2.083856 11 C 6.606881 3.968005 5.093414 3.781750 1.344113 12 C 4.096414 3.020757 5.802672 2.419223 1.447751 13 C 4.035555 2.883905 4.879538 1.404576 2.488655 14 C 2.848970 2.997877 5.891274 2.441391 3.846338 15 C 3.717714 3.808739 5.631646 2.954221 5.045775 16 C 1.733179 4.215360 7.178852 2.944104 4.280494 17 C 1.717967 6.319052 9.539026 4.984792 5.940561 18 C 2.539573 6.326983 8.790088 4.077342 5.344011 19 C 8.191498 11.531703 12.231694 7.950345 9.115264 20 C 3.986028 7.607241 9.481495 4.743973 6.036834 21 C 4.704247 8.680140 10.819330 6.053718 7.005933 22 C 6.078564 9.902290 11.609798 6.934489 7.904460 23 C 6.760535 10.171899 11.194809 6.736235 7.952405 24 C 6.292499 9.279572 9.908100 5.590503 7.113529 25 C 4.975478 7.967003 8.980293 4.462136 6.107188 26 C 5.265362 2.373805 3.622844 2.358971 2.975709 27 C 6.429424 3.622342 2.346947 2.646515 3.596603 28 C 7.599836 4.074698 1.344996 4.030765 4.595634 29 C 7.843838 3.614723 2.351662 4.944450 5.068225 30 C 6.924214 2.342225 3.608281 4.796051 4.646146 31 C 5.600324 1.354548 4.065420 3.685207 3.637083 32 H 8.071136 6.887221 6.619576 4.774883 3.125460 33 H 6.764344 3.341501 4.901055 4.262485 2.133119 34 H 4.125941 4.781534 5.735872 0.974338 3.240852 35 H 2.849036 2.275647 6.231002 3.357538 4.114466 36 H 2.453813 7.229858 10.617895 6.047323 6.865805 37 H 4.432307 8.684429 11.342574 6.555117 7.252324 38 H 6.777210 10.756642 12.648920 7.951284 8.742101 39 H 7.114947 9.724595 9.752561 5.779587 7.445599 40 H 4.914992 7.361353 7.988390 3.627071 5.631630 41 H 6.571575 4.511156 2.587013 2.248011 3.719191 42 H 8.878004 4.500827 2.596706 5.987898 6.030102 43 H 7.363691 2.555127 4.506593 5.765469 5.379491 44 H 4.130243 2.333382 6.147269 3.360637 2.075293 45 H 3.542410 3.868264 6.737192 2.708959 2.046093 46 H 4.208203 4.652083 5.516935 2.616524 5.170712 47 H 3.467213 4.384292 6.609455 3.938722 5.954791 48 H 4.613298 3.474312 4.914472 3.348651 5.237439 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474979 6.433556 0.000000 9 N 9.131143 11.230708 7.624180 0.000000 10 C 1.320068 1.359437 5.761618 9.920939 0.000000 11 C 2.203359 1.321601 5.650890 11.285785 2.088321 12 C 2.438502 3.602092 3.345694 9.962242 3.475264 13 C 3.300236 4.376345 2.955471 9.966903 4.273103 14 C 4.630821 5.868317 2.474249 10.036389 5.727115 15 C 5.748462 6.879045 3.182170 10.375008 6.761474 16 C 4.758338 6.437576 1.302996 8.884965 6.017202 17 C 6.085929 8.072814 2.305154 7.760256 7.403977 18 C 5.283164 7.386508 1.379655 6.861986 6.590427 19 C 8.209077 10.364350 6.481939 1.159879 9.083885 20 C 5.648137 7.875464 2.463317 5.387403 6.879485 21 C 6.533345 8.784052 3.726336 4.831214 7.726765 22 C 7.240710 9.496199 4.871025 3.508732 8.328661 23 C 7.164493 9.380580 5.079471 2.595284 8.158345 24 C 6.364787 8.532822 4.247538 3.509172 7.356446 25 C 5.555556 7.741318 2.868493 4.831921 6.676628 26 C 3.991690 4.275296 4.420382 11.307538 4.588465 27 C 4.331285 4.331980 5.187064 11.480849 4.663669 28 C 5.392685 4.860889 6.538113 12.795225 5.473855 29 C 6.086563 5.317278 7.208610 13.880512 6.150927 30 C 5.850743 5.267290 6.681814 13.746679 6.093851 31 C 4.871798 4.764800 5.351197 12.525502 5.361261 32 H 2.099333 2.151400 6.395950 9.642178 1.080850 33 H 3.231524 2.148823 6.124543 12.221696 3.147900 34 H 3.268748 5.019003 1.925039 8.128772 4.392296 35 H 5.106505 6.100393 3.316507 10.930587 6.141497 36 H 6.957813 8.970621 3.347953 7.718757 8.264988 37 H 6.898861 9.103414 4.065847 5.634883 8.117279 38 H 8.059220 10.298378 5.827813 3.491489 9.117183 39 H 6.625627 8.681286 4.887633 3.492214 7.495443 40 H 5.167522 7.238865 2.525561 5.645397 6.259185 41 H 4.124453 4.412923 4.937208 10.679672 4.471745 42 H 7.022492 6.023881 8.283301 14.882937 6.958399 43 H 6.649883 5.944069 7.440706 14.656585 6.867142 44 H 3.262966 3.968426 4.036684 10.874893 4.124996 45 H 2.523255 4.196276 2.737849 9.113316 3.756692 46 H 5.645596 6.911279 3.002000 9.651209 6.643979 47 H 6.656612 7.875628 3.486512 10.576394 7.732676 48 H 6.074268 6.860917 4.184681 11.331191 6.938488 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346483 1.553548 0.000000 14 C 4.760480 2.549208 1.563820 0.000000 15 C 5.839393 3.921313 2.560309 1.535519 0.000000 16 C 5.443272 2.968099 2.521186 1.506489 2.487512 17 C 7.221044 4.774975 4.810119 3.917138 4.683912 18 C 6.669115 4.355410 4.256068 3.668840 4.359567 19 C 10.331793 8.891821 8.888478 8.909162 9.276945 20 C 7.373652 5.318913 5.260991 4.931322 5.494986 21 C 8.342076 6.338753 6.491663 6.137471 6.787004 22 C 9.213149 7.410303 7.553659 7.333922 7.902445 23 C 9.216962 7.603662 7.587304 7.527946 7.942406 24 C 8.350183 6.780058 6.569404 6.589085 6.879130 25 C 7.385845 5.594925 5.321917 5.229738 5.568040 26 C 3.218358 2.512433 1.526215 2.538111 3.003433 27 C 3.606823 3.567874 2.533196 3.629265 3.682265 28 C 4.238049 4.702629 3.806461 4.778933 4.684808 29 C 4.539309 5.064505 4.351073 5.133815 5.125911 30 C 4.231253 4.383471 3.849077 4.427614 4.658539 31 C 3.574317 3.107890 2.562983 3.125100 3.624823 32 H 3.131997 4.461952 5.200777 6.636759 7.616008 33 H 1.080476 2.854682 3.539728 4.812796 5.838551 34 H 4.377401 2.655999 1.924539 2.487249 3.074864 35 H 4.871930 2.749867 2.166457 1.092096 2.154449 36 H 8.144887 5.732938 5.869130 4.953803 5.683834 37 H 8.579916 6.488098 6.780969 6.303464 7.066993 38 H 10.040652 8.262544 8.509999 8.263269 8.882819 39 H 8.604072 7.243324 6.914106 7.064303 7.216165 40 H 6.853714 5.129626 4.619144 4.608360 4.789389 41 H 3.914869 3.808106 2.725528 3.871174 3.833135 42 H 5.362766 6.109093 5.433929 6.185445 6.093731 43 H 4.885513 5.066544 4.698367 5.102202 5.371535 44 H 2.733032 1.090353 2.190386 2.807518 4.226519 45 H 3.308894 1.090306 2.180510 2.762189 4.198944 46 H 6.024480 4.220759 2.782007 2.169584 1.092042 47 H 6.795277 4.715266 3.510878 2.171457 1.092338 48 H 5.800466 4.242327 2.824921 2.174003 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596579 2.537504 1.474668 4.227523 0.000000 21 C 4.716921 3.034756 2.503544 3.719551 1.400271 22 C 5.972905 4.411618 3.775453 2.453537 2.420886 23 C 6.316406 5.202681 4.266714 1.435405 2.792119 24 C 5.538521 4.939379 3.764813 2.453729 2.421043 25 C 4.155922 3.756654 2.486867 3.720021 1.399890 26 C 3.866643 6.243109 5.748418 10.258341 6.749362 27 C 4.882138 7.240730 6.554654 10.497535 7.363633 28 C 6.137803 8.534625 7.908693 11.833301 8.745136 29 C 6.585761 8.991466 8.551212 12.879054 9.539004 30 C 5.874259 8.214327 7.955354 12.693658 9.079833 31 C 4.527884 6.848515 6.598280 11.451051 7.747311 32 H 6.813614 8.023927 7.121910 8.900382 7.202540 33 H 5.697547 7.608558 7.193682 11.236454 8.050548 34 H 2.452005 4.194250 3.174520 7.071620 3.771591 35 H 2.120067 4.267415 4.329164 9.789932 5.699107 36 H 3.489653 1.079783 2.208826 6.611455 2.940131 37 H 4.822892 2.753569 2.729258 4.584703 2.161177 38 H 6.859456 5.077063 4.648566 2.675472 3.403656 39 H 6.179952 5.875698 4.633377 2.675764 3.404002 40 H 3.778790 4.023073 2.686567 4.593495 2.150986 41 H 4.904007 7.143182 6.283069 9.739460 6.904968 42 H 7.650932 10.059266 9.629039 13.897660 10.610883 43 H 6.517915 8.773545 8.655007 13.585561 9.854572 44 H 3.355895 5.095286 4.951004 9.787818 6.059365 45 H 2.579895 3.931283 3.509431 8.029945 4.423683 46 H 2.771793 4.805577 4.202164 8.590220 5.102607 47 H 2.697385 4.501004 4.416671 9.468485 5.611668 48 H 3.440366 5.716442 5.412393 10.249430 6.538344 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789326 2.426803 1.399166 0.000000 25 C 2.414455 2.789203 2.407533 1.386113 0.000000 26 C 8.005695 9.042184 8.997700 7.904404 6.702305 27 C 8.678501 9.580655 9.337014 8.131206 7.056152 28 C 10.061698 10.963934 10.697469 9.471492 8.420877 29 C 10.818140 11.820068 11.680451 10.509911 9.377784 30 C 10.293801 11.396300 11.419287 10.342845 9.121057 31 C 8.937361 10.064317 10.147527 9.121747 7.867532 32 H 7.961139 8.395091 8.119329 7.370236 6.881602 33 H 9.047416 10.006101 10.068969 9.184632 8.136949 34 H 5.091080 5.977857 5.817883 4.708880 3.526322 35 H 6.793422 8.061487 8.385658 7.534656 6.162432 36 H 2.942683 4.262047 5.272460 5.281628 4.281401 37 H 1.084389 2.133376 3.385671 3.873480 3.402044 38 H 2.146803 1.083858 2.157661 3.408601 3.873037 39 H 3.873301 3.408708 2.157099 1.083982 2.147618 40 H 3.395758 3.872755 3.390707 2.142399 1.083568 41 H 8.238506 9.025726 8.650156 7.391611 6.418406 42 H 11.896127 12.886902 12.719263 11.529067 10.418878 43 H 11.021569 12.176243 12.282565 11.252437 9.997900 44 H 6.996660 8.149035 8.469406 7.717606 6.493432 45 H 5.341951 6.429309 6.724771 6.024497 4.851853 46 H 6.461359 7.448514 7.318856 6.159219 4.927737 47 H 6.817005 7.974615 8.117490 7.145037 5.828645 48 H 7.843998 8.946117 8.937875 7.824484 6.542427 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825257 2.428924 1.384938 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558305 5.490855 6.267515 7.034641 7.088441 33 H 3.051021 3.546388 3.921134 3.901396 3.445897 34 H 3.196722 3.609189 4.993508 5.876993 5.634872 35 H 2.758593 4.040297 4.998827 5.055940 4.099686 36 H 7.296768 8.315930 9.604801 10.031292 9.209683 37 H 8.304506 9.118041 10.486888 11.128976 10.480304 38 H 10.013507 10.596797 11.980967 12.806985 12.337501 39 H 8.131378 8.173721 9.460912 10.592111 10.566682 40 H 5.897918 6.136969 7.479935 8.485706 8.319984 41 H 2.146071 1.081635 2.145966 3.402899 3.867486 42 H 3.908238 3.404928 2.147748 1.083161 2.162192 43 H 3.410146 3.868849 3.377209 2.162173 1.083382 44 H 2.753117 3.993498 4.929144 4.988479 4.059693 45 H 3.461370 4.469042 5.689991 6.121747 5.431180 46 H 3.332404 3.678406 4.770501 5.475879 5.248020 47 H 4.010067 4.742936 5.666547 5.989658 5.425136 48 H 2.668693 3.205908 3.956539 4.270624 3.875163 31 32 33 34 35 31 C 0.000000 32 H 6.397901 0.000000 33 H 2.983422 4.162812 0.000000 34 H 4.434690 5.028132 4.942308 0.000000 35 H 2.824038 7.125574 4.716784 3.490241 0.000000 36 H 7.846202 8.838238 8.537150 5.234524 5.212474 37 H 9.101668 8.418819 9.218635 5.621556 6.806388 38 H 10.990863 9.141673 10.837616 6.998573 8.928225 39 H 9.422092 7.418059 9.465246 4.995654 8.072100 40 H 7.124499 6.528343 7.565151 2.751894 5.623880 41 H 3.367036 5.153474 4.130123 3.169725 4.522761 42 H 3.386795 7.792768 4.663369 6.930428 6.063197 43 H 2.135623 7.880881 3.960701 6.556432 4.572396 44 H 2.822178 5.161160 2.695103 3.633995 2.562083 45 H 4.114052 4.606124 3.796228 2.540255 3.070594 46 H 4.258794 7.390666 6.181468 2.646997 3.061418 47 H 4.432385 8.586972 6.758033 3.887947 2.512303 48 H 3.076408 7.832945 5.641125 3.742141 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726900 2.457283 0.000000 39 H 6.291971 4.957422 4.303630 0.000000 40 H 4.747593 4.298189 4.956596 2.472025 0.000000 41 H 8.218916 8.789542 10.064178 7.331648 5.454534 42 H 11.095214 12.212043 13.878332 11.570483 9.507089 43 H 9.719871 11.124396 13.085691 11.528649 9.238323 44 H 5.985324 7.000042 8.945174 8.242354 6.076036 45 H 4.836751 5.447721 7.241262 6.599023 4.561695 46 H 5.816436 6.898867 8.475427 6.380452 4.040418 47 H 5.392979 7.007406 8.908396 7.556020 5.157840 48 H 6.714268 8.125766 9.936598 8.085453 5.700000 41 42 43 44 45 41 H 0.000000 42 H 4.287924 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476337 5.985449 4.539454 0.000000 45 H 4.538393 7.176921 6.087832 1.771896 0.000000 46 H 3.518058 6.435704 6.082411 4.762031 4.411695 47 H 4.911849 6.909051 6.005500 4.906310 4.853296 48 H 3.563989 5.171808 4.573277 4.423894 4.756483 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318857 0.0729694 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660747912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236180424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000469 -0.000102 0.000080 Rot= 1.000000 0.000003 0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 -0.000000036 0.000002059 0.000001039 2 9 0.000000595 0.000001592 0.000001206 3 9 -0.000001394 -0.000000627 -0.000000824 4 8 0.000000667 0.000000027 -0.000001135 5 7 0.000002125 0.000000858 -0.000001673 6 7 0.000001274 -0.000000703 0.000000651 7 7 0.000000201 -0.000000719 0.000000510 8 7 -0.000000302 0.000000742 0.000000767 9 7 0.000000907 -0.000003425 -0.000001288 10 6 0.000003107 -0.000003051 -0.000000856 11 6 0.000001384 -0.000001328 -0.000001792 12 6 0.000000887 0.000000301 0.000000729 13 6 0.000000172 0.000000550 0.000000050 14 6 -0.000001039 0.000001265 0.000000145 15 6 -0.000001877 0.000000934 0.000000289 16 6 -0.000000165 0.000000886 0.000000077 17 6 0.000001261 0.000001504 0.000001566 18 6 0.000000249 -0.000000192 0.000000442 19 6 0.000000017 -0.000003111 -0.000001098 20 6 -0.000000221 -0.000000507 -0.000000261 21 6 0.000000186 0.000000827 -0.000001596 22 6 0.000000336 -0.000001539 0.000000341 23 6 -0.000000236 -0.000001227 -0.000001694 24 6 0.000000076 -0.000001351 -0.000001637 25 6 -0.000002393 -0.000000973 -0.000000749 26 6 -0.000000514 0.000000831 0.000000058 27 6 -0.000000874 0.000000286 -0.000000789 28 6 -0.000001408 -0.000000045 -0.000000179 29 6 -0.000000750 0.000000206 0.000000637 30 6 -0.000000384 0.000001294 0.000000762 31 6 -0.000000255 0.000001849 0.000000732 32 1 0.000002545 -0.000002746 -0.000000820 33 1 0.000002235 -0.000000142 0.000001043 34 1 -0.000001059 -0.000000891 0.000001204 35 1 0.000000587 0.000001734 0.000001371 36 1 0.000000292 0.000001339 0.000001486 37 1 0.000000777 0.000000147 -0.000000003 38 1 0.000000973 -0.000001082 -0.000000527 39 1 -0.000001155 -0.000002225 -0.000001477 40 1 -0.000001077 -0.000000791 -0.000000901 41 1 -0.000001102 -0.000000577 -0.000000857 42 1 -0.000000885 0.000000827 0.000000112 43 1 -0.000000042 0.000001945 0.000001235 44 1 0.000001566 0.000000756 0.000001348 45 1 0.000001024 0.000000024 0.000000637 46 1 -0.000002166 0.000000624 -0.000000229 47 1 -0.000002156 0.000002189 0.000001014 48 1 -0.000001950 0.000001656 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001833 RMS 0.000000417 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 DE= -3.98D-09 DEPred=-4.32D-09 R= 9.23D-01 Trust test= 9.23D-01 RLast= 8.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00081 0.00227 0.00371 0.00471 0.00548 Eigenvalues --- 0.00595 0.00821 0.00865 0.01077 0.01544 Eigenvalues --- 0.01610 0.01783 0.01887 0.01925 0.02031 Eigenvalues --- 0.02145 0.02158 0.02167 0.02179 0.02203 Eigenvalues --- 0.02207 0.02215 0.02230 0.02242 0.02262 Eigenvalues --- 0.02273 0.02308 0.02350 0.02444 0.02482 Eigenvalues --- 0.02574 0.02947 0.03249 0.03822 0.04564 Eigenvalues --- 0.04870 0.05031 0.05400 0.05439 0.05505 Eigenvalues --- 0.05661 0.05807 0.06155 0.06784 0.07111 Eigenvalues --- 0.08018 0.08290 0.08761 0.09473 0.12457 Eigenvalues --- 0.13812 0.14099 0.14653 0.15069 0.15661 Eigenvalues --- 0.15732 0.15904 0.15972 0.15988 0.15996 Eigenvalues --- 0.16016 0.16038 0.16217 0.16853 0.18549 Eigenvalues --- 0.19038 0.19881 0.19946 0.21350 0.21933 Eigenvalues --- 0.22184 0.22337 0.22740 0.22886 0.23414 Eigenvalues --- 0.23639 0.23782 0.24589 0.24771 0.25025 Eigenvalues --- 0.25354 0.25557 0.25696 0.27303 0.27601 Eigenvalues --- 0.28582 0.28797 0.30423 0.31134 0.31961 Eigenvalues --- 0.32256 0.32896 0.33796 0.34139 0.34476 Eigenvalues --- 0.34605 0.34725 0.34904 0.35346 0.35466 Eigenvalues --- 0.35495 0.35547 0.35563 0.35607 0.35667 Eigenvalues --- 0.35784 0.35974 0.36146 0.36458 0.37047 Eigenvalues --- 0.38366 0.38937 0.40864 0.41499 0.42033 Eigenvalues --- 0.42464 0.43368 0.43883 0.45777 0.45816 Eigenvalues --- 0.46765 0.47009 0.47262 0.47825 0.48161 Eigenvalues --- 0.48833 0.49256 0.49977 0.50614 0.51898 Eigenvalues --- 0.52282 0.52857 0.53962 0.55923 0.60383 Eigenvalues --- 0.62024 0.65133 1.28780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-9.50803404D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13740 0.01834 0.59140 0.08265 0.17021 Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 -0.00001 2.78671 R32 2.71252 0.00000 0.00000 0.00000 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 -0.00001 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25531 0.00000 0.00001 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86047 A18 1.93142 0.00000 0.00000 0.00000 0.00001 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 -0.00001 0.00000 -0.00001 1.91495 A25 1.90812 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94418 0.00000 0.00001 0.00000 0.00001 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92522 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00000 -0.00001 0.00000 3.14156 A85 3.14182 0.00000 0.00000 0.00001 0.00001 3.14183 D1 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D2 3.12756 0.00000 0.00001 0.00000 0.00001 3.12757 D3 0.00806 0.00000 0.00000 0.00001 0.00000 0.00806 D4 -3.11317 0.00000 0.00000 0.00001 0.00001 -3.11316 D5 1.26609 0.00000 -0.00001 0.00002 0.00001 1.26611 D6 -0.84723 0.00000 0.00000 0.00002 0.00002 -0.84721 D7 -2.94835 0.00000 0.00000 0.00002 0.00002 -2.94833 D8 0.00503 0.00000 0.00000 0.00001 0.00000 0.00504 D9 3.08676 0.00000 0.00000 0.00000 0.00001 3.08677 D10 -0.00600 0.00000 0.00000 -0.00001 -0.00001 -0.00601 D11 -3.13996 0.00000 0.00001 0.00000 0.00000 -3.13995 D12 -3.08141 0.00000 -0.00001 0.00000 -0.00001 -3.08142 D13 0.06783 0.00000 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3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 -0.00001 -0.00001 -0.00001 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 -0.00001 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13836 0.00000 0.00000 0.00000 0.00001 3.13837 D100 0.00338 0.00000 0.00000 0.00000 -0.00001 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13882 D105 -0.02203 0.00000 0.00000 0.00001 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00001 -0.00001 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00000 -0.00875 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.325726D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927938 6.677701 2 9 0 -2.006186 10.812497 2.835521 3 9 0 2.413200 9.468340 0.000867 4 8 0 1.073042 8.393401 4.472333 5 7 0 1.116855 11.170595 5.083968 6 7 0 2.152655 10.907558 5.912731 7 7 0 2.697507 12.553345 4.460963 8 7 0 -0.511487 7.358096 6.486388 9 7 0 3.789967 4.281103 11.977992 10 6 0 3.071306 11.761298 5.500678 11 6 0 1.461809 12.147111 4.227194 12 6 0 -0.104895 10.396322 5.145679 13 6 0 -0.064349 9.169086 4.193968 14 6 0 -1.365199 8.319712 4.372533 15 6 0 -1.373991 7.104565 3.433836 16 6 0 -1.499534 7.859489 5.800700 17 6 0 -2.209280 7.235617 8.040812 18 6 0 -0.891016 7.006897 7.765474 19 6 0 2.997860 4.743480 11.267996 20 6 0 0.109586 6.428522 8.681396 21 6 0 -0.108403 6.397944 10.064255 22 6 0 0.832840 5.842960 10.916280 23 6 0 2.017441 5.315460 10.389351 24 6 0 2.251125 5.348188 9.010225 25 6 0 1.300399 5.901997 8.167179 26 6 0 0.063035 9.652206 2.751852 27 6 0 1.188639 9.324944 1.997876 28 6 0 1.314206 9.798914 0.702256 29 6 0 0.354155 10.599518 0.106115 30 6 0 -0.774465 10.932134 0.846911 31 6 0 -0.898445 10.457600 2.141433 32 1 0 4.042952 11.818945 5.970589 33 1 0 0.791014 12.526742 3.470002 34 1 0 0.903512 7.945449 5.320824 35 1 0 -2.219662 8.957448 4.136192 36 1 0 -2.757826 7.022034 8.946027 37 1 0 -1.011518 6.825053 10.485990 38 1 0 0.658266 5.824768 11.985833 39 1 0 3.169716 4.939570 8.604963 40 1 0 1.475109 5.923598 7.098006 41 1 0 1.961712 8.704726 2.431028 42 1 0 0.486814 10.952838 -0.909171 43 1 0 -1.557598 11.555446 0.432300 44 1 0 -0.946572 11.044995 4.901395 45 1 0 -0.209744 10.061732 6.178068 46 1 0 -0.495067 6.482290 3.615002 47 1 0 -2.270811 6.503525 3.600174 48 1 0 -1.365154 7.427009 2.390275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904752 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648877 4.244151 4.790149 0.000000 5 N 5.472182 3.864858 5.515079 2.844086 0.000000 6 N 5.994989 5.174381 6.090105 3.092134 1.352375 7 N 7.660866 5.272318 5.430520 4.465887 2.190569 8 N 2.553165 5.243646 7.420842 2.763875 4.376463 9 N 9.348774 12.642755 13.124574 8.979287 10.106344 10 C 7.270106 5.812418 5.994888 4.048862 2.083855 11 C 6.606868 3.967989 5.093408 3.781742 1.344112 12 C 4.096400 3.020751 5.802676 2.419220 1.447751 13 C 4.035554 2.883905 4.879539 1.404575 2.488651 14 C 2.848973 2.997874 5.891274 2.441395 3.846332 15 C 3.717717 3.808728 5.631653 2.954242 5.045776 16 C 1.733180 4.215357 7.178854 2.944107 4.280493 17 C 1.717969 6.319048 9.539030 4.984791 5.940552 18 C 2.539571 6.326976 8.790089 4.077339 5.344007 19 C 8.191496 11.531698 12.231693 7.950338 9.115273 20 C 3.986022 7.607232 9.481494 4.743966 6.036833 21 C 4.704239 8.680118 10.819316 6.053697 7.005906 22 C 6.078557 9.902274 11.609788 6.934472 7.904444 23 C 6.760528 10.171889 11.194804 6.736224 7.952406 24 C 6.292489 9.279565 9.908100 5.590498 7.113543 25 C 4.975466 7.966999 8.980299 4.462138 6.107209 26 C 5.265362 2.373805 3.622844 2.358974 2.975703 27 C 6.429426 3.622342 2.346947 2.646520 3.596602 28 C 7.599837 4.074699 1.344995 4.030770 4.595634 29 C 7.843836 3.614724 2.351660 4.944453 5.068221 30 C 6.924211 2.342226 3.608281 4.796054 4.646139 31 C 5.600321 1.354548 4.065421 3.685210 3.637074 32 H 8.071118 6.887210 6.619594 4.774881 3.125460 33 H 6.764335 3.341487 4.901042 4.262478 2.133118 34 H 4.125933 4.781530 5.735878 0.974340 3.240862 35 H 2.849040 2.275637 6.230998 3.357535 4.114444 36 H 2.453817 7.229858 10.617900 6.047324 6.865800 37 H 4.432295 8.684397 11.342551 6.555088 7.252279 38 H 6.777204 10.756623 12.648906 7.951264 8.742077 39 H 7.114937 9.724592 9.752566 5.779587 7.445625 40 H 4.914977 7.361352 7.988403 3.627084 5.631667 41 H 6.571580 4.511156 2.587012 2.248018 3.719191 42 H 8.878004 4.500829 2.596703 5.987902 6.030098 43 H 7.363688 2.555128 4.506593 5.765471 5.379481 44 H 4.130218 2.333381 6.147282 3.360637 2.075293 45 H 3.542397 3.868264 6.737192 2.708948 2.046094 46 H 4.208221 4.652070 5.516926 2.616549 5.170722 47 H 3.467205 4.384285 6.609470 3.938737 5.954786 48 H 4.613292 3.474290 4.914494 3.348683 5.237441 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474977 6.433552 0.000000 9 N 9.131160 11.230724 7.624180 0.000000 10 C 1.320068 1.359437 5.761616 9.920957 0.000000 11 C 2.203361 1.321599 5.650886 11.285800 2.088323 12 C 2.438496 3.602089 3.345689 9.962246 3.475260 13 C 3.300233 4.376339 2.955470 9.966903 4.273100 14 C 4.630816 5.868309 2.474249 10.036389 5.727111 15 C 5.748471 6.879048 3.182179 10.375018 6.761484 16 C 4.758336 6.437572 1.302996 8.884965 6.017201 17 C 6.085915 8.072800 2.305155 7.760252 7.403962 18 C 5.283157 7.386499 1.379654 6.861987 6.590419 19 C 8.209086 10.364357 6.481938 1.159880 9.083894 20 C 5.648133 7.875459 2.463312 5.387407 6.879481 21 C 6.533311 8.784018 3.726326 4.831221 7.726730 22 C 7.240689 9.496177 4.871017 3.508736 8.328638 23 C 7.164494 9.380578 5.079465 2.595289 8.158344 24 C 6.364806 8.532838 4.247530 3.509180 7.356466 25 C 5.555584 7.741342 2.868487 4.831930 6.676657 26 C 3.991689 4.275291 4.420382 11.307539 4.588465 27 C 4.331291 4.331981 5.187066 11.480851 4.663676 28 C 5.392693 4.860894 6.538113 12.795227 5.473866 29 C 6.086566 5.317278 7.208608 13.880513 6.150931 30 C 5.850741 5.267285 6.681811 13.746680 6.093850 31 C 4.871793 4.764792 5.351195 12.525502 5.361257 32 H 2.099332 2.151403 6.395947 9.642196 1.080850 33 H 3.231524 2.148820 6.124540 12.221709 3.147901 34 H 3.268762 5.019013 1.925031 8.128772 4.392310 35 H 5.106484 6.100370 3.316505 10.930584 6.141477 36 H 6.957801 8.970610 3.347955 7.718751 8.264976 37 H 6.898807 9.103359 4.065832 5.634892 8.117222 38 H 8.059188 10.298345 5.827806 3.491492 9.117148 39 H 6.625663 8.681318 4.887626 3.492222 7.495482 40 H 5.167572 7.238908 2.525554 5.645408 6.259236 41 H 4.124462 4.412924 4.937213 10.679675 4.471754 42 H 7.022494 6.023880 8.283300 14.882938 6.958403 43 H 6.649877 5.944060 7.440703 14.656586 6.867137 44 H 3.262959 3.968427 4.036672 10.874891 4.124994 45 H 2.523244 4.196271 2.737838 9.113313 3.756684 46 H 5.645617 6.911287 3.002027 9.651235 6.643999 47 H 6.656612 7.875625 3.486509 10.576390 7.732678 48 H 6.074282 6.860924 4.184690 11.331210 6.938504 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346475 1.553547 0.000000 14 C 4.760471 2.549202 1.563820 0.000000 15 C 5.839388 3.921311 2.560315 1.535517 0.000000 16 C 5.443269 2.968096 2.521188 1.506490 2.487512 17 C 7.221035 4.774964 4.810118 3.917142 4.683921 18 C 6.669109 4.355401 4.256065 3.668839 4.359575 19 C 10.331801 8.891821 8.888474 8.909159 9.276953 20 C 7.373649 5.318904 5.260984 4.931317 5.494991 21 C 8.342049 6.338724 6.491643 6.137461 6.787008 22 C 9.213132 7.410283 7.553644 7.333914 7.902451 23 C 9.216961 7.603654 7.587295 7.527939 7.942411 24 C 8.350195 6.780059 6.569399 6.589077 6.879131 25 C 7.385864 5.594933 5.321918 5.229731 5.568040 26 C 3.218347 2.512433 1.526215 2.538110 3.003435 27 C 3.606814 3.567877 2.533198 3.629266 3.682273 28 C 4.238043 4.702633 3.806462 4.778931 4.684811 29 C 4.539299 5.064507 4.351072 5.133812 5.125906 30 C 4.231241 4.383472 3.849077 4.427610 4.658530 31 C 3.574303 3.107889 2.562984 3.125097 3.624816 32 H 3.132000 4.461947 5.200775 6.636754 7.616021 33 H 1.080474 2.854687 3.539722 4.812787 5.838542 34 H 4.377407 2.656001 1.924538 2.487242 3.074871 35 H 4.871906 2.749848 2.166450 1.092095 2.154446 36 H 8.144883 5.732931 5.869132 4.953808 5.683842 37 H 8.579871 6.488054 6.780941 6.303447 7.066993 38 H 10.040627 8.262519 8.509982 8.263261 8.882826 39 H 8.604096 7.243333 6.914106 7.064296 7.216165 40 H 6.853747 5.129644 4.619150 4.608351 4.789383 41 H 3.914861 3.808110 2.725530 3.871178 3.833152 42 H 5.362755 6.109095 5.433929 6.185443 6.093727 43 H 4.885499 5.066543 4.698367 5.102199 5.371524 44 H 2.733040 1.090354 2.190389 2.807509 4.226512 45 H 3.308898 1.090307 2.180506 2.762184 4.198942 46 H 6.024479 4.220765 2.782013 2.169586 1.092041 47 H 6.795268 4.715257 3.510880 2.171453 1.092338 48 H 5.800461 4.242325 2.824931 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226554 1.365996 0.000000 19 C 7.734816 6.613605 5.702111 0.000000 20 C 3.596574 2.537497 1.474664 4.227528 0.000000 21 C 4.716912 3.034749 2.503538 3.719558 1.400268 22 C 5.972899 4.411611 3.775448 2.453543 2.420885 23 C 6.316400 5.202673 4.266709 1.435409 2.792118 24 C 5.538513 4.939369 3.764806 2.453735 2.421041 25 C 4.155914 3.756642 2.486859 3.720027 1.399887 26 C 3.866644 6.243110 5.748416 10.258338 6.749356 27 C 4.882141 7.240733 6.554654 10.497533 7.363631 28 C 6.137804 8.534627 7.908692 11.833299 8.745132 29 C 6.585759 8.991466 8.551208 12.879051 9.538998 30 C 5.874258 8.214326 7.955350 12.693655 9.079826 31 C 4.527883 6.848513 6.598276 11.451048 7.747304 32 H 6.813612 8.023910 7.121900 8.900390 7.202535 33 H 5.697545 7.608553 7.193678 11.236461 8.050545 34 H 2.451999 4.194242 3.174511 7.071616 3.771582 35 H 2.120067 4.267419 4.329161 9.789928 5.699101 36 H 3.489657 1.079784 2.208827 6.611450 2.940125 37 H 4.822879 2.753560 2.729248 4.584713 2.161173 38 H 6.859450 5.077057 4.648562 2.675476 3.403655 39 H 6.179944 5.875687 4.633371 2.675767 3.404000 40 H 3.778779 4.023058 2.686558 4.593503 2.150983 41 H 4.904013 7.143188 6.283072 9.739459 6.904968 42 H 7.650932 10.059267 9.629036 13.897657 10.610878 43 H 6.517913 8.773544 8.655003 13.585558 9.854565 44 H 3.355885 5.095266 4.950987 9.787811 6.059349 45 H 2.579891 3.931270 3.509417 8.029938 4.423669 46 H 2.771806 4.805604 4.202191 8.590245 5.102632 47 H 2.697373 4.501001 4.416666 9.468482 5.611661 48 H 3.440363 5.716446 5.412399 10.249446 6.538352 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789325 2.426804 1.399167 0.000000 25 C 2.414453 2.789204 2.407535 1.386114 0.000000 26 C 8.005676 9.042171 8.997692 7.904400 6.702306 27 C 8.678485 9.580644 9.337008 8.131205 7.056157 28 C 10.061682 10.963922 10.697463 9.471490 8.420880 29 C 10.818121 11.820054 11.680443 10.509907 9.377784 30 C 10.293782 11.396286 11.419279 10.342840 9.121056 31 C 8.937342 10.064303 10.147519 9.121742 7.867531 32 H 7.961099 8.395063 8.119327 7.370259 6.881633 33 H 9.047392 10.006086 10.068967 9.184641 8.136965 34 H 5.091059 5.977841 5.817873 4.708875 3.526322 35 H 6.793409 8.061477 8.385649 7.534646 6.162424 36 H 2.942680 4.262041 5.272452 5.281616 4.281387 37 H 1.084389 2.133380 3.385675 3.873480 3.402040 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395754 3.872755 3.390710 2.142401 1.083569 41 H 8.238493 9.025717 8.650152 7.391613 6.418415 42 H 11.896109 12.886888 12.719255 11.529064 10.418879 43 H 11.021549 12.176228 12.282556 11.252431 9.997899 44 H 6.996623 8.149008 8.469392 7.717601 6.493432 45 H 5.341916 6.429283 6.724757 6.024491 4.851854 46 H 6.461385 7.448540 7.318880 6.159236 4.927753 47 H 6.817001 7.974611 8.117483 7.145024 5.828629 48 H 7.844002 8.946125 8.937886 7.824494 6.542435 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443035 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378957 2.720464 2.394090 1.384320 32 H 5.558306 5.490864 6.267528 7.034649 7.088442 33 H 3.051009 3.546375 3.921122 3.901382 3.445883 34 H 3.196723 3.609195 4.993513 5.876995 5.634873 35 H 2.758586 4.040292 4.998821 5.055932 4.099677 36 H 7.296771 8.315935 9.604804 10.031294 9.209684 37 H 8.304478 9.118016 10.486863 11.128947 10.480275 38 H 10.013490 10.596783 11.980952 12.806968 12.337483 39 H 8.131379 8.173724 9.460916 10.592112 10.566682 40 H 5.897925 6.136981 7.479945 8.485712 8.319988 41 H 2.146071 1.081635 2.145965 3.402896 3.867485 42 H 3.908237 3.404926 2.147747 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753126 3.993510 4.929158 4.988492 4.059704 45 H 3.461369 4.469042 5.689992 6.121749 5.431182 46 H 3.332397 3.678402 4.770487 5.475859 5.248000 47 H 4.010072 4.742948 5.666557 5.989662 5.425135 48 H 2.668700 3.205930 3.956553 4.270623 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397898 0.000000 33 H 2.983407 4.162813 0.000000 34 H 4.434690 5.028146 4.942312 0.000000 35 H 2.824028 7.125554 4.716762 3.490231 0.000000 36 H 7.846203 8.838222 8.537150 5.234518 5.212481 37 H 9.101638 8.418757 9.218594 5.621527 6.806369 38 H 10.990846 9.141631 10.837595 6.998555 8.928215 39 H 9.422092 7.418104 9.465265 4.995654 8.072091 40 H 7.124502 6.528399 7.565177 2.751904 5.623870 41 H 3.367036 5.153485 4.130110 3.169734 4.522759 42 H 3.386796 7.792776 4.663354 6.930431 6.063191 43 H 2.135623 7.880878 3.960685 6.556433 4.572389 44 H 2.822187 5.161156 2.695119 3.633995 2.562059 45 H 4.114054 4.606113 3.796237 2.540248 3.070581 46 H 4.258780 7.390690 6.181459 2.647015 3.061417 47 H 4.432383 8.586976 6.758022 3.887944 2.512303 48 H 3.076397 7.832966 5.641112 3.742157 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726897 2.457291 0.000000 39 H 6.291958 4.957421 4.303630 0.000000 40 H 4.747576 4.298182 4.956597 2.472029 0.000000 41 H 8.218923 8.789521 10.064165 7.331654 5.454551 42 H 11.095216 12.212015 13.878315 11.570484 9.507095 43 H 9.719872 11.124365 13.085673 11.528648 9.238325 44 H 5.985307 6.999988 8.945141 8.242358 6.076046 45 H 4.836742 5.447672 7.241232 6.599024 4.561706 46 H 5.816462 6.898891 8.475454 6.380465 4.040426 47 H 5.392975 7.007401 8.908394 7.556005 5.157815 48 H 6.714270 8.125762 9.936606 8.085465 5.700005 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476348 5.985462 4.539462 0.000000 45 H 4.538391 7.176922 6.087835 1.771896 0.000000 46 H 3.518065 6.435684 6.082391 4.762031 4.411703 47 H 4.911867 6.909057 6.005498 4.906295 4.853284 48 H 3.564023 5.171808 4.573258 4.423884 4.756481 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774683 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318859 0.0729694 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4671401704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4246833865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000020 0.000003 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3669 3579. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000267 0.000001467 0.000000838 2 9 0.000000407 0.000001717 0.000000931 3 9 -0.000001260 -0.000000844 -0.000000950 4 8 -0.000000373 -0.000001587 0.000000451 5 7 0.000001517 -0.000000987 -0.000000098 6 7 0.000001479 0.000000186 0.000000113 7 7 0.000003040 -0.000000638 0.000000031 8 7 -0.000000673 0.000000208 -0.000000388 9 7 0.000000486 -0.000002887 -0.000001945 10 6 0.000002521 -0.000002639 -0.000001156 11 6 0.000001526 -0.000000898 0.000000253 12 6 0.000000298 0.000000581 0.000000718 13 6 -0.000000511 0.000000310 -0.000000068 14 6 -0.000001003 0.000001650 0.000000822 15 6 -0.000002048 0.000001332 0.000000223 16 6 0.000000036 0.000002432 0.000000815 17 6 -0.000000238 0.000001806 0.000000610 18 6 -0.000000288 0.000000166 0.000000381 19 6 -0.000002070 -0.000002192 -0.000002497 20 6 -0.000000016 -0.000000111 -0.000000177 21 6 0.000000238 -0.000001031 0.000001223 22 6 0.000000842 -0.000000858 -0.000000333 23 6 0.000000609 -0.000001825 -0.000001145 24 6 -0.000000373 -0.000002163 -0.000000549 25 6 0.000000864 -0.000001070 -0.000001065 26 6 -0.000000379 0.000000644 0.000000103 27 6 -0.000001141 -0.000000177 -0.000000080 28 6 -0.000001048 0.000000238 0.000000126 29 6 -0.000001190 0.000000772 -0.000000082 30 6 -0.000000388 0.000001578 0.000000871 31 6 0.000000264 0.000001423 0.000000762 32 1 0.000002326 -0.000002399 -0.000001140 33 1 0.000001490 0.000000066 0.000000244 34 1 -0.000000133 0.000000242 -0.000000756 35 1 -0.000000313 0.000001502 0.000001485 36 1 0.000000705 0.000001756 0.000000830 37 1 0.000001236 0.000000074 0.000000415 38 1 0.000000829 -0.000001011 -0.000000598 39 1 -0.000001027 -0.000002217 -0.000001757 40 1 -0.000000935 -0.000001180 -0.000000556 41 1 -0.000001096 -0.000000784 -0.000000684 42 1 -0.000001151 0.000000755 0.000000290 43 1 -0.000000090 0.000001895 0.000001120 44 1 0.000001773 0.000000439 0.000001078 45 1 0.000001295 0.000000532 0.000000176 46 1 -0.000001912 0.000000470 0.000000108 47 1 -0.000001858 0.000001971 0.000000537 48 1 -0.000002004 0.000001284 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001841 RMS 0.000000327 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 DE= 0.00D+00 DEPred=-1.33D-10 R= 0.00D+00 Trust test= 0.00D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00255 0.00374 0.00518 0.00642 Eigenvalues --- 0.00885 0.00999 0.01097 0.01354 0.01550 Eigenvalues --- 0.01743 0.01814 0.01904 0.02026 0.02098 Eigenvalues --- 0.02151 0.02159 0.02177 0.02190 0.02205 Eigenvalues --- 0.02211 0.02229 0.02241 0.02250 0.02266 Eigenvalues --- 0.02291 0.02329 0.02387 0.02481 0.02516 Eigenvalues --- 0.02564 0.02826 0.03297 0.04258 0.04625 Eigenvalues --- 0.04877 0.05092 0.05436 0.05525 0.05593 Eigenvalues --- 0.05731 0.05878 0.06142 0.06966 0.07057 Eigenvalues --- 0.08114 0.08173 0.08709 0.09472 0.12543 Eigenvalues --- 0.13951 0.14504 0.14740 0.15065 0.15648 Eigenvalues --- 0.15833 0.15889 0.15969 0.15995 0.16003 Eigenvalues --- 0.16025 0.16051 0.16225 0.16941 0.18471 Eigenvalues --- 0.19075 0.19776 0.20312 0.21770 0.21959 Eigenvalues --- 0.22032 0.22487 0.22847 0.23230 0.23382 Eigenvalues --- 0.23836 0.24271 0.24715 0.24784 0.25052 Eigenvalues --- 0.25318 0.25543 0.25805 0.27073 0.27679 Eigenvalues --- 0.28817 0.29559 0.30560 0.31191 0.31920 Eigenvalues --- 0.32916 0.33719 0.34261 0.34477 0.34590 Eigenvalues --- 0.34736 0.34879 0.35001 0.35407 0.35498 Eigenvalues --- 0.35521 0.35560 0.35589 0.35665 0.35778 Eigenvalues --- 0.35824 0.36108 0.36431 0.37052 0.37913 Eigenvalues --- 0.38655 0.39293 0.41203 0.42089 0.42133 Eigenvalues --- 0.43080 0.43875 0.44191 0.45746 0.45879 Eigenvalues --- 0.46949 0.47075 0.47491 0.48159 0.48377 Eigenvalues --- 0.48778 0.49371 0.49851 0.51053 0.52147 Eigenvalues --- 0.52326 0.52798 0.53969 0.56103 0.60298 Eigenvalues --- 0.62123 0.65103 1.29646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-5.85178139D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18779 0.04832 0.00873 0.46210 0.29306 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.238370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927923 6.677693 2 9 0 -2.006178 10.812512 2.835520 3 9 0 2.413185 9.468311 0.000853 4 8 0 1.073038 8.393398 4.472329 5 7 0 1.116857 11.170595 5.083974 6 7 0 2.152647 10.907566 5.912753 7 7 0 2.697517 12.553342 4.460980 8 7 0 -0.511486 7.358097 6.486384 9 7 0 3.789983 4.281128 11.977993 10 6 0 3.071304 11.761299 5.500701 11 6 0 1.461820 12.147107 4.227199 12 6 0 -0.104896 10.396323 5.145679 13 6 0 -0.064351 9.169087 4.193965 14 6 0 -1.365203 8.319716 4.372531 15 6 0 -1.374002 7.104571 3.433830 16 6 0 -1.499533 7.859491 5.800698 17 6 0 -2.209280 7.235608 8.040805 18 6 0 -0.891014 7.006892 7.765470 19 6 0 2.997864 4.743491 11.268000 20 6 0 0.109590 6.428519 8.681395 21 6 0 -0.108403 6.397936 10.064254 22 6 0 0.832841 5.842960 10.916282 23 6 0 2.017444 5.315464 10.389355 24 6 0 2.251133 5.348191 9.010230 25 6 0 1.300408 5.902000 8.167181 26 6 0 0.063034 9.652208 2.751848 27 6 0 1.188631 9.324933 1.997868 28 6 0 1.314199 9.798901 0.702247 29 6 0 0.354153 10.599514 0.106108 30 6 0 -0.774460 10.932144 0.846909 31 6 0 -0.898440 10.457610 2.141432 32 1 0 4.042946 11.818948 5.970622 33 1 0 0.791032 12.526735 3.469999 34 1 0 0.903513 7.945458 5.320827 35 1 0 -2.219667 8.957453 4.136197 36 1 0 -2.757825 7.022025 8.946020 37 1 0 -1.011520 6.825041 10.485989 38 1 0 0.658266 5.824768 11.985834 39 1 0 3.169725 4.939575 8.604970 40 1 0 1.475122 5.923600 7.098009 41 1 0 1.961699 8.704705 2.431016 42 1 0 0.486810 10.952831 -0.909179 43 1 0 -1.557589 11.555461 0.432300 44 1 0 -0.946571 11.044996 4.901395 45 1 0 -0.209747 10.061732 6.178066 46 1 0 -0.495087 6.482284 3.615001 47 1 0 -2.270831 6.503542 3.600157 48 1 0 -1.365152 7.427017 2.390269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904767 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648876 4.244153 4.790150 0.000000 5 N 5.472190 3.864857 5.515102 2.844091 0.000000 6 N 5.994992 5.174381 6.090147 3.092154 1.352375 7 N 7.660876 5.272320 5.430561 4.465892 2.190570 8 N 2.553166 5.243653 7.420837 2.763871 4.376459 9 N 9.348776 12.642755 13.124569 8.979284 10.106327 10 C 7.270110 5.812419 5.994935 4.048873 2.083856 11 C 6.606879 3.967987 5.093431 3.781742 1.344112 12 C 4.096409 3.020749 5.802687 2.419222 1.447751 13 C 4.035557 2.883906 4.879540 1.404576 2.488654 14 C 2.848970 2.997880 5.891269 2.441395 3.846333 15 C 3.717708 3.808733 5.631641 2.954245 5.045781 16 C 1.733180 4.215365 7.178849 2.944103 4.280491 17 C 1.717968 6.319057 9.539024 4.984788 5.940553 18 C 2.539573 6.326985 8.790085 4.077337 5.344005 19 C 8.191497 11.531703 12.231696 7.950341 9.115264 20 C 3.986025 7.607241 9.481492 4.743966 6.036829 21 C 4.704243 8.680128 10.819319 6.053701 7.005906 22 C 6.078561 9.902282 11.609791 6.934476 7.904440 23 C 6.760532 10.171897 11.194808 6.736228 7.952401 24 C 6.292495 9.279576 9.908104 5.590503 7.113540 25 C 4.975473 7.967010 8.980299 4.462140 6.107205 26 C 5.265366 2.373805 3.622844 2.358976 2.975710 27 C 6.429425 3.622342 2.346947 2.646522 3.596618 28 C 7.599836 4.074698 1.344996 4.030772 4.595652 29 C 7.843840 3.614723 2.351662 4.944455 5.068234 30 C 6.924219 2.342225 3.608282 4.796056 4.646144 31 C 5.600330 1.354548 4.065421 3.685211 3.637076 32 H 8.071120 6.887211 6.619650 4.774896 3.125460 33 H 6.764349 3.341483 4.901052 4.262472 2.133118 34 H 4.125934 4.781533 5.735880 0.974340 3.240852 35 H 2.849036 2.275650 6.231000 3.357536 4.114446 36 H 2.453816 7.229867 10.617894 6.047320 6.865799 37 H 4.432300 8.684408 11.342556 6.555092 7.252282 38 H 6.777207 10.756630 12.648909 7.951267 8.742073 39 H 7.114943 9.724604 9.752570 5.779594 7.445622 40 H 4.914986 7.361367 7.988402 3.627088 5.631665 41 H 6.571574 4.511156 2.587011 2.248019 3.719214 42 H 8.878006 4.500828 2.596705 5.987904 6.030113 43 H 7.363698 2.555127 4.506594 5.765473 5.379484 44 H 4.130229 2.333378 6.147292 3.360638 2.075294 45 H 3.542406 3.868262 6.737202 2.708951 2.046092 46 H 4.208202 4.652082 5.516926 2.616560 5.170735 47 H 3.467197 4.384283 6.609452 3.938743 5.954790 48 H 4.613289 3.474297 4.914471 3.348677 5.237441 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474973 6.433547 0.000000 9 N 9.131138 11.230694 7.624181 0.000000 10 C 1.320067 1.359437 5.761609 9.920925 0.000000 11 C 2.203360 1.321600 5.650882 11.285777 2.088324 12 C 2.438497 3.602091 3.345687 9.962238 3.475262 13 C 3.300245 4.376344 2.955469 9.966901 4.273108 14 C 4.630822 5.868313 2.474251 10.036392 5.727116 15 C 5.748485 6.879056 3.182185 10.375032 6.761495 16 C 4.758333 6.437570 1.302996 8.884966 6.017197 17 C 6.085909 8.072800 2.305154 7.760255 7.403957 18 C 5.283152 7.386496 1.379655 6.861987 6.590412 19 C 8.209074 10.364338 6.481941 1.159880 9.083874 20 C 5.648125 7.875451 2.463316 5.387405 6.879470 21 C 6.533305 8.784013 3.726330 4.831220 7.726721 22 C 7.240678 9.496166 4.871022 3.508736 8.328623 23 C 7.164485 9.380565 5.079470 2.595287 8.158329 24 C 6.364802 8.532827 4.247538 3.509174 7.356455 25 C 5.555578 7.741330 2.868494 4.831924 6.676644 26 C 3.991707 4.275302 4.420382 11.307537 4.588480 27 C 4.331324 4.332006 5.187063 11.480848 4.663708 28 C 5.392727 4.860924 6.538111 12.795224 5.473901 29 C 6.086592 5.317302 7.208609 13.880511 6.150959 30 C 5.850754 5.267296 6.681814 13.746678 6.093864 31 C 4.871802 4.764797 5.351199 12.525501 5.361265 32 H 2.099332 2.151403 6.395940 9.642159 1.080850 33 H 3.231524 2.148821 6.124536 12.221689 3.147901 34 H 3.268760 5.019002 1.925029 8.128768 4.392302 35 H 5.106488 6.100376 3.316504 10.930584 6.141482 36 H 6.957792 8.970608 3.347953 7.718754 8.264967 37 H 6.898801 9.103358 4.065836 5.634891 8.117216 38 H 8.059176 10.298334 5.827809 3.491495 9.117132 39 H 6.625662 8.681307 4.887635 3.492214 7.495471 40 H 5.167571 7.238899 2.525565 5.645400 6.259227 41 H 4.124506 4.412957 4.937207 10.679673 4.471796 42 H 7.022522 6.023908 8.283300 14.882935 6.958434 43 H 6.649885 5.944068 7.440708 14.656584 6.867147 44 H 3.262956 3.968432 4.036671 10.874883 4.124994 45 H 2.523238 4.196271 2.737836 9.113307 3.756680 46 H 5.645642 6.911306 3.002026 9.651245 6.644021 47 H 6.656626 7.875631 3.486526 10.576422 7.732689 48 H 6.074292 6.860928 4.184693 11.331217 6.938511 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346476 1.553548 0.000000 14 C 4.760472 2.549201 1.563820 0.000000 15 C 5.839391 3.921312 2.560316 1.535518 0.000000 16 C 5.443267 2.968094 2.521186 1.506490 2.487514 17 C 7.221038 4.774967 4.810119 3.917141 4.683918 18 C 6.669108 4.355402 4.256067 3.668841 4.359579 19 C 10.331788 8.891819 8.888478 8.909165 9.276968 20 C 7.373644 5.318905 5.260988 4.931323 5.495001 21 C 8.342048 6.338729 6.491649 6.137466 6.787017 22 C 9.213127 7.410285 7.553650 7.333921 7.902462 23 C 9.216953 7.603656 7.587301 7.527948 7.942427 24 C 8.350188 6.780063 6.569407 6.589088 6.879150 25 C 7.385856 5.594934 5.321924 5.229742 5.568057 26 C 3.218350 2.512436 1.526216 2.538111 3.003436 27 C 3.606828 3.567885 2.533198 3.629263 3.682266 28 C 4.238059 4.702641 3.806463 4.778930 4.684803 29 C 4.539313 5.064513 4.351074 5.133813 5.125903 30 C 4.231246 4.383474 3.849079 4.427614 4.658532 31 C 3.574304 3.107889 2.562984 3.125103 3.624821 32 H 3.132000 4.461948 5.200785 6.636761 7.616035 33 H 1.080474 2.854688 3.539718 4.812787 5.838539 34 H 4.377394 2.655994 1.924538 2.487249 3.074886 35 H 4.871911 2.749847 2.166452 1.092095 2.154447 36 H 8.144884 5.732932 5.869131 4.953806 5.683839 37 H 8.579875 6.488061 6.780948 6.303452 7.067000 38 H 10.040621 8.262520 8.509986 8.263266 8.882836 39 H 8.604088 7.243337 6.914115 7.064309 7.216187 40 H 6.853741 5.129649 4.619160 4.608367 4.789405 41 H 3.914880 3.808121 2.725531 3.871172 3.833140 42 H 5.362771 6.109102 5.433930 6.185443 6.093722 43 H 4.885502 5.066543 4.698368 5.102204 5.371528 44 H 2.733045 1.090353 2.190389 2.807508 4.226511 45 H 3.308898 1.090306 2.180508 2.762183 4.198944 46 H 6.024491 4.220773 2.782022 2.169588 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800460 4.242324 2.824927 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227526 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972903 4.411614 3.775451 2.453540 2.420887 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538521 4.939373 3.764811 2.453731 2.421042 25 C 4.155922 3.756647 2.486864 3.720024 1.399889 26 C 3.866644 6.243111 5.748418 10.258342 6.749360 27 C 4.882137 7.240730 6.554653 10.497537 7.363632 28 C 6.137801 8.534625 7.908691 11.833302 8.745134 29 C 6.585760 8.991467 8.551211 12.879055 9.539002 30 C 5.874262 8.214331 7.955355 12.693659 9.079832 31 C 4.527888 6.848519 6.598282 11.451052 7.747310 32 H 6.813608 8.023902 7.121891 8.900366 7.202520 33 H 5.697544 7.608559 7.193679 11.236450 8.050543 34 H 2.451998 4.194240 3.174510 7.071617 3.771582 35 H 2.120065 4.267414 4.329160 9.789929 5.699102 36 H 3.489656 1.079783 2.208826 6.611449 2.940127 37 H 4.822883 2.753565 2.729252 4.584708 2.161175 38 H 6.859453 5.077060 4.648565 2.675475 3.403656 39 H 6.179953 5.875692 4.633375 2.675765 3.404002 40 H 3.778791 4.023065 2.686564 4.593499 2.150984 41 H 4.904006 7.143182 6.283068 9.739463 6.904967 42 H 7.650932 10.059268 9.629038 13.897661 10.610881 43 H 6.517919 8.773550 8.655009 13.585562 9.854572 44 H 3.355884 5.095269 4.950990 9.787808 6.059351 45 H 2.579888 3.931273 3.509420 8.029937 4.423671 46 H 2.771801 4.805591 4.202186 8.590256 5.102634 47 H 2.697383 4.501007 4.416682 9.468513 5.611685 48 H 3.440365 5.716445 5.412402 10.249455 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005683 9.042176 8.997698 7.904408 6.702312 27 C 8.678490 9.580649 9.337013 8.131211 7.056159 28 C 10.061687 10.963927 10.697468 9.471496 8.420883 29 C 10.818128 11.820060 11.680449 10.509915 9.377790 30 C 10.293790 11.396292 11.419286 10.342850 9.121064 31 C 8.937350 10.064310 10.147526 9.121752 7.867539 32 H 7.961086 8.395044 8.119308 7.370245 6.881617 33 H 9.047395 10.006084 10.068962 9.184636 8.136958 34 H 5.091060 5.977843 5.817876 4.708881 3.526326 35 H 6.793410 8.061478 8.385653 7.534654 6.162431 36 H 2.942681 4.262043 5.272453 5.281619 4.281391 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238497 9.025721 8.650157 7.391617 6.418415 42 H 11.896116 12.886894 12.719261 11.529072 10.418884 43 H 11.021558 12.176235 12.282563 11.252441 9.997908 44 H 6.996628 8.149009 8.469393 7.717604 6.493434 45 H 5.341922 6.429286 6.724760 6.024496 4.851858 46 H 6.461386 7.448546 7.318890 6.159252 4.927766 47 H 6.817022 7.974636 8.117514 7.145059 5.828662 48 H 7.844009 8.946133 8.937896 7.824507 6.542446 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558324 5.490901 6.267569 7.034681 7.088459 33 H 3.051004 3.546377 3.921126 3.901385 3.445880 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758592 4.040295 4.998825 5.055940 4.099688 36 H 7.296772 8.315931 9.604802 10.031295 9.209689 37 H 8.304485 9.118022 10.486869 11.128956 10.480284 38 H 10.013495 10.596787 11.980956 12.806974 12.337489 39 H 8.131388 8.173732 9.460923 10.592121 10.566692 40 H 5.897934 6.136985 7.479948 8.485719 8.319999 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753128 3.993516 4.929166 4.988498 4.059706 45 H 3.461371 4.469048 5.689999 6.121754 5.431184 46 H 3.332409 3.678408 4.770493 5.475868 5.248013 47 H 4.010069 4.742937 5.666543 5.989650 5.425128 48 H 2.668695 3.205913 3.956536 4.270614 3.875151 31 32 33 34 35 31 C 0.000000 32 H 6.397908 0.000000 33 H 2.983401 4.162814 0.000000 34 H 4.434693 5.028141 4.942298 0.000000 35 H 2.824040 7.125559 4.716768 3.490234 0.000000 36 H 7.846208 8.838210 8.537155 5.234515 5.212475 37 H 9.101648 8.418746 9.218602 5.621529 6.806369 38 H 10.990851 9.141609 10.837593 6.998556 8.928214 39 H 9.422102 7.418091 9.465257 4.995662 8.072102 40 H 7.124514 6.528389 7.565172 2.751912 5.623883 41 H 3.367036 5.153534 4.130116 3.169736 4.522759 42 H 3.386796 7.792812 4.663360 6.930434 6.063198 43 H 2.135623 7.880890 3.960683 6.556435 4.572401 44 H 2.822186 5.161156 2.695127 3.633988 2.562057 45 H 4.114054 4.606109 3.796238 2.540241 3.070577 46 H 4.258794 7.390716 6.181466 2.647037 3.061419 47 H 4.432380 8.586991 6.758017 3.887966 2.512297 48 H 3.076400 7.832976 5.641106 3.742164 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726898 2.457288 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789526 10.064170 7.331660 5.454551 42 H 11.095217 12.212023 13.878320 11.570493 9.507102 43 H 9.719878 11.124376 13.085679 11.528659 9.238337 44 H 5.985309 6.999995 8.945141 8.242362 6.076052 45 H 4.836744 5.447679 7.241234 6.599030 4.561712 46 H 5.816448 6.898889 8.475458 6.380485 4.040444 47 H 5.392980 7.007418 8.908418 7.556043 5.157854 48 H 6.714270 8.125768 9.936613 8.085480 5.700020 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476357 5.985469 4.539463 0.000000 45 H 4.538402 7.176928 6.087835 1.771894 0.000000 46 H 3.518064 6.435691 6.082403 4.762036 4.411709 47 H 4.911855 6.909043 6.005491 4.906290 4.853287 48 H 3.563999 5.171798 4.573263 4.423882 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318853 0.0729693 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4655632205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4231064966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3518 3339. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000026 0.000002166 0.000001273 2 9 0.000000408 0.000001842 0.000001252 3 9 -0.000001616 -0.000000519 -0.000000683 4 8 -0.000000464 -0.000000257 -0.000000397 5 7 0.000001391 -0.000000368 0.000000110 6 7 0.000001805 -0.000001389 -0.000000483 7 7 0.000002085 -0.000001471 -0.000000320 8 7 -0.000000450 0.000000398 0.000000387 9 7 -0.000000230 -0.000003191 -0.000001939 10 6 0.000002147 -0.000001638 -0.000000788 11 6 0.000001988 -0.000000494 0.000000063 12 6 0.000001130 0.000000239 0.000000402 13 6 -0.000000178 0.000000500 0.000000335 14 6 -0.000000511 0.000001222 0.000000647 15 6 -0.000001705 0.000001346 0.000000527 16 6 -0.000000163 0.000000910 0.000000640 17 6 0.000000323 0.000001195 0.000000915 18 6 0.000000199 0.000000515 0.000000141 19 6 0.000000197 -0.000002374 -0.000001597 20 6 -0.000000075 -0.000000320 -0.000000183 21 6 0.000000560 -0.000000285 -0.000000300 22 6 0.000000395 -0.000001035 -0.000000619 23 6 -0.000000057 -0.000001784 -0.000001087 24 6 -0.000000651 -0.000001649 -0.000001269 25 6 -0.000000798 -0.000000970 -0.000000660 26 6 -0.000000304 0.000000436 0.000000302 27 6 -0.000000820 -0.000000096 -0.000000235 28 6 -0.000001149 -0.000000042 -0.000000250 29 6 -0.000000744 0.000000715 0.000000278 30 6 -0.000000341 0.000001273 0.000000741 31 6 -0.000000250 0.000001240 0.000000808 32 1 0.000002314 -0.000002473 -0.000001075 33 1 0.000001747 -0.000000018 0.000000328 34 1 -0.000000473 -0.000000419 -0.000000319 35 1 -0.000000266 0.000001858 0.000001064 36 1 0.000000405 0.000001516 0.000001085 37 1 0.000000931 0.000000226 0.000000345 38 1 0.000000914 -0.000001081 -0.000000454 39 1 -0.000001008 -0.000002245 -0.000001620 40 1 -0.000000989 -0.000000936 -0.000000814 41 1 -0.000001101 -0.000000584 -0.000000627 42 1 -0.000001008 0.000000773 0.000000269 43 1 -0.000000112 0.000001878 0.000001163 44 1 0.000001349 0.000000968 0.000000797 45 1 0.000001255 0.000000206 0.000000469 46 1 -0.000002087 0.000000832 0.000000053 47 1 -0.000002064 0.000001887 0.000000813 48 1 -0.000001958 0.000001494 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003191 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000270 RMS 0.000000065 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -1.31D-10 DEPred=-8.24D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00006 0.00041 0.00258 0.00347 Eigenvalues --- 0.00412 0.00771 0.00838 0.01011 0.01125 Eigenvalues --- 0.01471 0.01595 0.01782 0.01836 0.01975 Eigenvalues --- 0.01999 0.02058 0.02129 0.02151 0.02168 Eigenvalues --- 0.02172 0.02201 0.02225 0.02241 0.02252 Eigenvalues --- 0.02255 0.02261 0.02309 0.02383 0.02429 Eigenvalues --- 0.02568 0.02625 0.02884 0.03323 0.03757 Eigenvalues --- 0.04077 0.04714 0.05133 0.05244 0.05541 Eigenvalues --- 0.05581 0.05866 0.06186 0.06427 0.06510 Eigenvalues --- 0.07610 0.08272 0.08415 0.09408 0.10427 Eigenvalues --- 0.11607 0.13511 0.13920 0.14359 0.15451 Eigenvalues --- 0.15531 0.15781 0.15880 0.15959 0.16000 Eigenvalues --- 0.16008 0.16029 0.16093 0.16461 0.17670 Eigenvalues --- 0.18552 0.19091 0.19738 0.20650 0.21188 Eigenvalues --- 0.21549 0.21930 0.22337 0.22689 0.22946 Eigenvalues --- 0.23461 0.23762 0.24466 0.24722 0.24896 Eigenvalues --- 0.25014 0.25320 0.25606 0.26415 0.27264 Eigenvalues --- 0.27623 0.28797 0.29263 0.30579 0.32101 Eigenvalues --- 0.32447 0.32974 0.33650 0.34442 0.34473 Eigenvalues --- 0.34558 0.34706 0.34801 0.35291 0.35424 Eigenvalues --- 0.35491 0.35570 0.35587 0.35637 0.35706 Eigenvalues --- 0.35906 0.35969 0.36094 0.36279 0.37167 Eigenvalues --- 0.38140 0.38642 0.39445 0.40285 0.41474 Eigenvalues --- 0.42784 0.43753 0.44035 0.45084 0.45845 Eigenvalues --- 0.46284 0.46638 0.47138 0.47697 0.48105 Eigenvalues --- 0.48687 0.48885 0.49582 0.50420 0.52241 Eigenvalues --- 0.52511 0.53606 0.54313 0.56691 0.60238 Eigenvalues --- 0.60561 0.64742 1.27612 Eigenvalue 1 is 1.16D-08 Eigenvector: A85 A84 D17 D18 D76 1 0.25496 -0.21571 -0.19592 -0.16137 0.16016 D53 D19 D2 D1 D49 1 -0.15774 -0.15293 -0.15255 -0.14719 -0.14565 Eigenvalue 2 is 5.97D-05 Eigenvector: D60 D30 D61 D32 D57 1 -0.21853 -0.20645 -0.20370 -0.20201 -0.18430 D31 D33 D63 D35 D36 1 -0.17967 -0.17888 0.17733 -0.17444 -0.17227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-3.79353713D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59896 0.19527 -0.29290 -0.01693 0.51560 Iteration 1 RMS(Cart)= 0.00039136 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 3.27524 0.00000 0.00000 0.00002 0.00002 3.27525 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55971 R4 2.54167 0.00000 0.00000 0.00003 0.00003 2.54170 R5 2.65426 0.00000 0.00000 0.00005 0.00005 2.65431 R6 1.84124 0.00000 0.00000 -0.00002 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 0.00005 0.00005 2.55567 R8 2.54000 0.00000 0.00000 -0.00001 -0.00001 2.53999 R9 2.73585 0.00000 0.00000 0.00006 0.00006 2.73591 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46231 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00003 0.00003 2.95522 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00002 -0.00002 2.84683 R25 2.06376 0.00000 0.00000 -0.00002 -0.00002 2.06374 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00001 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04050 R31 2.78672 0.00000 0.00000 0.00002 0.00001 2.78673 R32 2.71253 0.00000 0.00000 -0.00003 -0.00003 2.71250 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64614 R34 2.64541 0.00000 0.00000 0.00002 0.00002 2.64542 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00001 0.00000 2.11322 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95448 0.00000 0.00000 0.00005 0.00004 1.95453 A16 1.90045 0.00000 0.00000 -0.00003 -0.00003 1.90042 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 -0.00003 -0.00003 1.93139 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89703 0.00000 0.00000 0.00003 0.00003 1.89705 A21 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2.09276 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00001 0.00001 2.09583 A62 2.09956 0.00000 0.00000 -0.00002 -0.00002 2.09954 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09152 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 -0.00001 -0.00001 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00002 0.00002 2.08891 A71 2.10127 0.00000 0.00000 -0.00002 -0.00002 2.10125 A72 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06881 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00002 0.00002 2.13832 A75 2.06195 0.00000 0.00000 -0.00001 -0.00001 2.06194 A76 2.10266 0.00000 0.00000 0.00002 0.00002 2.10268 A77 2.11857 0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00002 -0.00002 0.00067 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001901 0.000006 NO RMS Displacement 0.000391 0.000004 NO Predicted change in Energy=-1.799604D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992781 7.928326 6.677865 2 9 0 -2.006165 10.812279 2.835368 3 9 0 2.413710 9.468662 0.001223 4 8 0 1.073058 8.393319 4.472438 5 7 0 1.116604 11.170811 5.083871 6 7 0 2.152583 10.908003 5.912526 7 7 0 2.696960 12.553765 4.460544 8 7 0 -0.511509 7.357958 6.486381 9 7 0 3.789918 4.280653 11.977806 10 6 0 3.071034 11.761856 5.500266 11 6 0 1.461277 12.147336 4.227001 12 6 0 -0.104987 10.396239 5.145716 13 6 0 -0.064339 9.169019 4.194003 14 6 0 -1.365194 8.319617 4.372550 15 6 0 -1.374023 7.104409 3.433935 16 6 0 -1.499508 7.859501 5.800742 17 6 0 -2.209173 7.236003 8.040977 18 6 0 -0.890978 7.006963 7.765534 19 6 0 2.997811 4.743083 11.267852 20 6 0 0.109592 6.428460 8.681426 21 6 0 -0.108192 6.398179 10.064332 22 6 0 0.833046 5.843112 10.916308 23 6 0 2.017407 5.315167 10.389284 24 6 0 2.250870 5.347548 9.010114 25 6 0 1.300182 5.901496 8.167118 26 6 0 0.063146 9.652139 2.751904 27 6 0 1.188885 9.325031 1.998053 28 6 0 1.314564 9.799076 0.702478 29 6 0 0.354517 10.599606 0.106236 30 6 0 -0.774228 10.932078 0.846906 31 6 0 -0.898329 10.457479 2.141397 32 1 0 4.042762 11.819658 5.969986 33 1 0 0.790314 12.526818 3.469891 34 1 0 0.903464 7.945313 5.320879 35 1 0 -2.219669 8.957307 4.136174 36 1 0 -2.757665 7.022653 8.946281 37 1 0 -1.011111 6.825621 10.486144 38 1 0 0.658622 5.825187 11.985888 39 1 0 3.169259 4.938569 8.604765 40 1 0 1.474722 5.922836 7.097912 41 1 0 1.961984 8.704882 2.431252 42 1 0 0.487268 10.952997 -0.909010 43 1 0 -1.557357 11.555353 0.432231 44 1 0 -0.946823 11.044740 4.901515 45 1 0 -0.209637 10.061617 6.178114 46 1 0 -0.495272 6.481941 3.615257 47 1 0 -2.270995 6.503559 3.600168 48 1 0 -1.364986 7.426782 2.390353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904629 0.000000 3 F 8.728134 5.419684 0.000000 4 O 4.648782 4.244170 4.790144 0.000000 5 N 5.471890 3.864712 5.514808 2.844329 0.000000 6 N 5.994914 5.174287 6.089614 3.092388 1.352402 7 N 7.660571 5.271940 5.429884 4.466152 2.190576 8 N 2.553173 5.243685 7.420866 2.763836 4.376716 9 N 9.348791 12.642820 13.124326 8.979192 10.106792 10 C 7.269976 5.812171 5.994188 4.049121 2.083870 11 C 6.606467 3.967640 5.093096 3.782009 1.344107 12 C 4.096026 3.020807 5.802590 2.419252 1.447782 13 C 4.035425 2.883900 4.879541 1.404603 2.488708 14 C 2.848969 2.997856 5.891428 2.441410 3.846376 15 C 3.717835 3.808699 5.632063 2.954317 5.045904 16 C 1.733189 4.215335 7.178934 2.944053 4.280505 17 C 1.717972 6.318966 9.539049 4.984665 5.940369 18 C 2.539588 6.326975 8.790077 4.077242 5.344094 19 C 8.191516 11.531769 12.231484 7.950254 9.115714 20 C 3.986047 7.607279 9.481441 4.743893 6.037084 21 C 4.704292 8.680122 10.819151 6.053529 7.005936 22 C 6.078608 9.902289 11.609573 6.934307 7.904563 23 C 6.760563 10.171972 11.194659 6.736162 7.952825 24 C 6.292509 9.279716 9.908089 5.590569 7.114236 25 C 4.975485 7.967138 8.980337 4.462222 6.107848 26 C 5.265301 2.373802 3.622853 2.358981 2.975602 27 C 6.429445 3.622340 2.346946 2.646523 3.596443 28 C 7.599880 4.074682 1.345011 4.030766 4.595372 29 C 7.843879 3.614720 2.351667 4.944464 5.067928 30 C 6.924203 2.342221 3.608284 4.796066 4.645870 31 C 5.600257 1.354540 4.065428 3.685224 3.636887 32 H 8.071086 6.886956 6.618696 4.775101 3.125477 33 H 6.763803 3.341041 4.900959 4.262729 2.133108 34 H 4.125824 4.781548 5.735868 0.974332 3.241210 35 H 2.848981 2.275654 6.231173 3.357560 4.114420 36 H 2.453821 7.229750 10.617916 6.047184 6.865523 37 H 4.432377 8.684351 11.342338 6.554853 7.252063 38 H 6.777245 10.756588 12.648614 7.951036 8.742041 39 H 7.114937 9.724784 9.752616 5.779747 7.446538 40 H 4.914978 7.361556 7.988591 3.627359 5.632571 41 H 6.571640 4.511168 2.586979 2.248044 3.719121 42 H 8.878066 4.500819 2.596720 5.987912 6.029770 43 H 7.363675 2.555123 4.506598 5.765485 5.379190 44 H 4.129576 2.333497 6.147363 3.360663 2.075303 45 H 3.542114 3.868457 6.737027 2.708847 2.046118 46 H 4.208223 4.652188 5.517601 2.616828 5.171119 47 H 3.467442 4.384077 6.609894 3.938876 5.954868 48 H 4.613461 3.474297 4.914851 3.348632 5.237469 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.475435 6.433872 0.000000 9 N 9.131826 11.231570 7.624161 0.000000 10 C 1.320066 1.359439 5.762062 9.921881 0.000000 11 C 2.203371 1.321605 5.651091 11.286374 2.088329 12 C 2.438550 3.602123 3.345712 9.962335 3.475303 13 C 3.300323 4.376337 2.955486 9.966896 4.273136 14 C 4.630985 5.868292 2.474236 10.036350 5.727204 15 C 5.748713 6.879122 3.182082 10.374855 6.761662 16 C 4.758532 6.437592 1.302992 8.884948 6.017351 17 C 6.085951 8.072684 2.305147 7.760271 7.403995 18 C 5.283466 7.386696 1.379648 6.861982 6.590750 19 C 8.209760 10.365168 6.481925 1.159875 9.084799 20 C 5.648622 7.875893 2.463322 5.387392 6.880046 21 C 6.533537 8.784222 3.726335 4.831206 7.727044 22 C 7.241003 9.496522 4.871020 3.508724 8.329083 23 C 7.165155 9.381314 5.079475 2.595268 8.159192 24 C 6.365797 8.533883 4.247554 3.509149 7.357653 25 C 5.556517 7.742245 2.868516 4.831900 6.677712 26 C 3.991550 4.275027 4.420387 11.307474 4.588223 27 C 4.331006 4.331614 5.187081 11.480705 4.663271 28 C 5.392272 4.860287 6.538129 12.795053 5.473249 29 C 6.086144 5.316557 7.208643 13.880393 6.150272 30 C 5.850411 5.266630 6.681844 13.746630 6.093302 31 C 4.871596 4.764343 5.351219 12.525485 5.360899 32 H 2.099332 2.151398 6.396470 9.643362 1.080849 33 H 3.231533 2.148818 6.124628 12.222172 3.147900 34 H 3.269232 5.019426 1.924975 8.128716 4.392783 35 H 5.106587 6.100243 3.316504 10.930573 6.141480 36 H 6.957741 8.970395 3.347948 7.718779 8.264914 37 H 6.898752 9.103257 4.065844 5.634873 8.117223 38 H 8.059321 10.298513 5.827793 3.491513 9.117404 39 H 6.626909 8.682675 4.887642 3.492203 7.496987 40 H 5.168803 7.240083 2.525601 5.645375 6.260578 41 H 4.124238 4.412722 4.937251 10.679505 4.471457 42 H 7.022012 6.023065 8.283337 14.882799 6.957652 43 H 6.649537 5.943344 7.440743 14.656565 6.866558 44 H 3.262999 3.968472 4.036540 10.874901 4.125038 45 H 2.523289 4.196326 2.737869 9.113310 3.756740 46 H 5.646114 6.911722 3.001836 9.650946 6.644494 47 H 6.656890 7.875648 3.486548 10.576427 7.732874 48 H 6.074364 6.860835 4.184568 11.330950 6.938494 11 12 13 14 15 11 C 0.000000 12 C 2.522610 0.000000 13 C 3.346485 1.553537 0.000000 14 C 4.760415 2.549169 1.563837 0.000000 15 C 5.839434 3.921325 2.560389 1.535516 0.000000 16 C 5.443201 2.967960 2.521142 1.506479 2.487506 17 C 7.220789 4.774643 4.809997 3.917125 4.683976 18 C 6.669164 4.355275 4.256014 3.668825 4.359539 19 C 10.332351 8.891910 8.888476 8.909129 9.276801 20 C 7.373907 5.318887 5.260977 4.931316 5.494924 21 C 8.342090 6.338554 6.491551 6.137455 6.786992 22 C 9.213291 7.410168 7.553565 7.333901 7.902400 23 C 9.217458 7.603739 7.587315 7.527934 7.942296 24 C 8.350973 6.780333 6.569533 6.589090 6.878967 25 C 7.386541 5.595184 5.322055 5.229750 5.567890 26 C 3.218180 2.512427 1.526207 2.538162 3.003590 27 C 3.606634 3.567825 2.533201 3.629382 3.682584 28 C 4.237701 4.702562 3.806454 4.779051 4.685146 29 C 4.538842 5.064470 4.351075 5.133926 5.126191 30 C 4.230765 4.383467 3.849075 4.427682 4.658705 31 C 3.573947 3.107905 2.562978 3.125133 3.624916 32 H 3.132002 4.461992 5.200797 6.636873 7.616213 33 H 1.080469 2.854702 3.539716 4.812645 5.838508 34 H 4.377753 2.656067 1.924564 2.487215 3.074838 35 H 4.871745 2.749832 2.166475 1.092086 2.154412 36 H 8.144535 5.732545 5.868990 4.953797 5.683934 37 H 8.579640 6.487722 6.780776 6.303446 7.067042 38 H 10.040624 8.262297 8.509838 8.263227 8.882790 39 H 8.605135 7.243747 6.914310 7.064304 7.215938 40 H 6.854685 5.130095 4.619426 4.608392 4.789174 41 H 3.914832 3.808067 2.725564 3.871328 3.833515 42 H 5.362252 6.109047 5.433930 6.185563 6.094031 43 H 4.884963 5.066544 4.698363 5.102257 5.371661 44 H 2.733063 1.090356 2.190360 2.807335 4.226405 45 H 3.308930 1.090307 2.180491 2.762234 4.198976 46 H 6.024866 4.220942 2.782272 2.169633 1.092038 47 H 6.795219 4.715217 3.510933 2.171432 1.092343 48 H 5.800402 4.242322 2.824929 2.173997 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431260 0.000000 18 C 2.226553 1.366003 0.000000 19 C 7.734806 6.613626 5.702110 0.000000 20 C 3.596585 2.537513 1.474674 4.227517 0.000000 21 C 4.716929 3.034804 2.503566 3.719550 1.400276 22 C 5.972909 4.411663 3.775471 2.453539 2.420891 23 C 6.316410 5.202705 4.266725 1.435393 2.792124 24 C 5.538530 4.939379 3.764817 2.453707 2.421049 25 C 4.155934 3.756647 2.486868 3.720001 1.399897 26 C 3.866634 6.243031 5.748374 10.258287 6.749334 27 C 4.882180 7.240702 6.554625 10.497410 7.363592 28 C 6.137854 8.534613 7.908671 11.833152 8.745092 29 C 6.585817 8.991465 8.551210 12.878956 9.538990 30 C 5.874288 8.214298 7.955349 12.693622 9.079837 31 C 4.527881 6.848449 6.598259 11.451043 7.747314 32 H 6.813828 8.024063 7.122347 8.901529 7.203246 33 H 5.697368 7.608184 7.193615 11.236893 8.050681 34 H 2.451919 4.194110 3.174407 7.071566 3.771519 35 H 2.120047 4.267374 4.329147 9.789924 5.699109 36 H 3.489655 1.079786 2.208830 6.611477 2.940132 37 H 4.822907 2.753654 2.729292 4.584701 2.161184 38 H 6.859445 5.077103 4.648574 2.675505 3.403651 39 H 6.179949 5.875678 4.633367 2.675751 3.404000 40 H 3.778805 4.023041 2.686557 4.593475 2.150989 41 H 4.904086 7.143190 6.283064 9.739316 6.904935 42 H 7.650998 10.059280 9.629043 13.897547 10.610870 43 H 6.517943 8.773520 8.655013 13.585553 9.854591 44 H 3.355565 5.094724 4.950693 9.787811 6.059190 45 H 2.579824 3.930966 3.509279 8.029941 4.423608 46 H 2.771733 4.805524 4.202027 8.589962 5.102430 47 H 2.697462 4.501231 4.416802 9.468525 5.611775 48 H 3.440363 5.716520 5.412348 10.249206 6.538244 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399711 0.000000 24 C 2.789331 2.426805 1.399165 0.000000 25 C 2.414463 2.789206 2.407533 1.386112 0.000000 26 C 8.005574 9.042064 8.997668 7.904482 6.702397 27 C 8.678348 9.580483 9.336927 8.131248 7.056227 28 C 10.061543 10.963751 10.697365 9.471515 8.420937 29 C 10.818029 11.819935 11.680392 10.509963 9.377864 30 C 10.293726 11.396217 11.419277 10.342929 9.121154 31 C 8.937288 10.064248 10.147537 9.121848 7.867639 32 H 7.961565 8.395682 8.120385 7.371667 6.882861 33 H 9.047330 10.006142 10.069343 9.185272 8.137494 34 H 5.090915 5.977711 5.817840 4.708964 3.526422 35 H 6.793418 8.061482 8.385665 7.534678 6.162455 36 H 2.942739 4.262104 5.272483 5.281616 4.281380 37 H 1.084387 2.133373 3.385672 3.873485 3.402053 38 H 2.146788 1.083857 2.157675 3.408609 3.873038 39 H 3.873303 3.408713 2.157104 1.083979 2.147606 40 H 3.395764 3.872757 3.390707 2.142400 1.083568 41 H 8.238350 9.025541 8.650058 7.391656 6.418497 42 H 11.896015 12.886762 12.719194 11.529110 10.418954 43 H 11.021519 12.176189 12.282579 11.252534 9.998005 44 H 6.996321 8.148779 8.469372 7.717760 6.493547 45 H 5.341700 6.429110 6.724765 6.024680 4.852041 46 H 6.461224 7.448347 7.318631 6.158947 4.927475 47 H 6.817202 7.974784 8.117559 7.145008 5.828621 48 H 7.843948 8.946020 8.937696 7.824249 6.542220 26 27 28 29 30 26 C 0.000000 27 C 1.393765 0.000000 28 C 2.405781 1.385290 0.000000 29 C 2.825269 2.428926 1.384934 0.000000 30 C 2.443043 2.785957 2.380673 1.390393 0.000000 31 C 1.394892 2.378960 2.720455 2.394098 1.384325 32 H 5.558015 5.490358 6.266774 7.033864 7.087817 33 H 3.050911 3.546352 3.920968 3.901056 3.445438 34 H 3.196721 3.609191 4.993502 5.876999 5.634878 35 H 2.758667 4.040425 4.998965 5.056084 4.099794 36 H 7.296676 8.315893 9.604783 10.031284 9.209643 37 H 8.304319 9.117825 10.486673 11.128809 10.480173 38 H 10.013322 10.596553 11.980709 12.806782 12.337355 39 H 8.131523 8.173834 9.461002 10.592219 10.566817 40 H 5.898138 6.137198 7.480138 8.485904 8.320178 41 H 2.146090 1.081632 2.145944 3.402886 3.867482 42 H 3.908248 3.404931 2.147754 1.083159 2.162186 43 H 3.410152 3.868848 3.377199 2.162172 1.083382 44 H 2.753217 3.993588 4.929245 4.988620 4.059845 45 H 3.461358 4.468930 5.689877 6.121715 5.431229 46 H 3.332772 3.678981 4.771077 5.476361 5.248362 47 H 4.010153 4.743232 5.666858 5.989864 5.425178 48 H 2.668801 3.206167 3.956853 4.270912 3.875349 31 32 33 34 35 31 C 0.000000 32 H 6.397500 0.000000 33 H 2.983048 4.162808 0.000000 34 H 4.434697 5.028627 4.942585 0.000000 35 H 2.824109 7.125586 4.716497 3.490218 0.000000 36 H 7.846120 8.838292 8.536676 5.234377 5.212433 37 H 9.101533 8.418891 9.218275 5.621323 6.806381 38 H 10.990733 9.142054 10.837500 6.998373 8.928199 39 H 9.422248 7.419869 9.466142 4.995823 8.072119 40 H 7.124703 6.529897 7.565946 2.752198 5.623916 41 H 3.367047 5.153068 4.130228 3.169756 4.522909 42 H 3.386799 7.791869 4.662995 6.930433 6.063347 43 H 2.135625 7.880223 3.960137 6.556440 4.572493 44 H 2.822318 5.161211 2.695135 3.633988 2.561885 45 H 4.114132 4.606183 3.796260 2.540194 3.070708 46 H 4.259063 7.391193 6.181780 2.647086 3.061428 47 H 4.432348 8.587228 6.757828 3.888019 2.512135 48 H 3.076503 7.832936 5.641019 3.742021 2.474042 36 37 38 39 40 36 H 0.000000 37 H 2.336761 0.000000 38 H 4.726960 2.457256 0.000000 39 H 6.291936 4.957423 4.303647 0.000000 40 H 4.747543 4.298197 4.956597 2.472012 0.000000 41 H 8.218916 8.789323 10.063918 7.331772 5.454807 42 H 11.095223 12.211876 13.878119 11.570581 9.507281 43 H 9.719833 11.124294 13.085578 11.528791 9.238509 44 H 5.984686 6.999512 8.944804 8.242664 6.076342 45 H 4.836373 5.447307 7.240956 6.599333 4.562083 46 H 5.816408 6.898789 8.475273 6.380123 4.040094 47 H 5.393258 7.007689 8.908600 7.555895 5.157698 48 H 6.714393 8.125790 9.936518 8.085141 5.699729 41 42 43 44 45 41 H 0.000000 42 H 4.287909 0.000000 43 H 4.950458 2.518383 0.000000 44 H 4.476415 5.985586 4.539601 0.000000 45 H 4.538242 7.176877 6.087920 1.771914 0.000000 46 H 3.518728 6.436204 6.082696 4.762089 4.411791 47 H 4.912260 6.909284 6.005475 4.906043 4.853327 48 H 3.564259 5.172121 4.573439 4.423846 4.756503 46 47 48 46 H 0.000000 47 H 1.775919 0.000000 48 H 1.774688 1.771114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318881 0.0729673 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4650116099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4225543525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000215 0.000149 -0.000159 Rot= 1.000000 -0.000005 0.000004 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1440 983. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3039 2472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 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 0.000007980 0.000001920 0.000003286 2 9 -0.000003805 0.000002070 0.000004142 3 9 -0.000010671 0.000001204 0.000004155 4 8 -0.000009738 0.000015793 -0.000011418 5 7 0.000001700 -0.000016888 0.000013893 6 7 -0.000010422 -0.000003321 -0.000013385 7 7 -0.000005031 0.000001226 0.000002778 8 7 0.000004843 0.000000142 -0.000000660 9 7 0.000007553 -0.000008416 0.000003857 10 6 0.000000247 -0.000004119 -0.000005813 11 6 0.000011926 -0.000002281 -0.000000856 12 6 0.000014690 0.000016667 0.000000822 13 6 0.000010890 -0.000019750 0.000002119 14 6 0.000009001 0.000000916 0.000000206 15 6 -0.000005735 0.000001725 -0.000003314 16 6 -0.000012342 -0.000002528 0.000003934 17 6 0.000002269 -0.000001090 0.000003500 18 6 -0.000007302 0.000000667 0.000008873 19 6 -0.000001829 -0.000000187 0.000001146 20 6 0.000003056 -0.000001797 -0.000001173 21 6 0.000002828 0.000003401 -0.000007656 22 6 -0.000001328 -0.000003024 -0.000002265 23 6 -0.000005547 0.000000226 -0.000005747 24 6 -0.000002441 0.000001478 -0.000004095 25 6 -0.000009554 -0.000000010 0.000001100 26 6 -0.000001183 0.000002848 -0.000004981 27 6 -0.000006769 -0.000001175 0.000003775 28 6 0.000011922 -0.000001666 -0.000010872 29 6 -0.000004186 0.000001923 0.000002858 30 6 -0.000001409 0.000001952 0.000003719 31 6 0.000006323 -0.000001423 -0.000003268 32 1 0.000002067 -0.000000875 0.000001742 33 1 -0.000000282 0.000001364 -0.000003172 34 1 -0.000002081 -0.000003154 0.000006143 35 1 -0.000002322 0.000007546 -0.000000655 36 1 0.000001167 0.000000584 -0.000000604 37 1 -0.000000663 0.000000500 -0.000000564 38 1 0.000003302 -0.000002168 0.000000785 39 1 0.000001110 -0.000002740 -0.000000447 40 1 -0.000000576 0.000000125 -0.000001347 41 1 -0.000001259 -0.000001685 0.000002388 42 1 0.000000076 0.000000309 -0.000000793 43 1 -0.000000343 0.000001051 0.000001122 44 1 0.000001492 0.000001023 0.000002977 45 1 0.000000378 0.000002625 0.000000209 46 1 0.000002118 0.000003841 0.000001664 47 1 0.000000017 0.000002995 0.000001452 48 1 -0.000000138 0.000002174 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019750 RMS 0.000005498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020221 RMS 0.000003670 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= 9.54D-09 DEPred=-1.80D-10 R=-5.30D+01 Trust test=-5.30D+01 RLast= 1.35D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00008 0.00148 0.00287 0.00373 Eigenvalues --- 0.00503 0.00647 0.00843 0.00884 0.01046 Eigenvalues --- 0.01447 0.01619 0.01771 0.01873 0.01996 Eigenvalues --- 0.02074 0.02103 0.02108 0.02152 0.02171 Eigenvalues --- 0.02182 0.02205 0.02233 0.02241 0.02244 Eigenvalues --- 0.02260 0.02298 0.02327 0.02381 0.02463 Eigenvalues --- 0.02572 0.02676 0.03160 0.03404 0.03933 Eigenvalues --- 0.04454 0.04930 0.05061 0.05256 0.05402 Eigenvalues --- 0.05589 0.05745 0.05897 0.06292 0.06576 Eigenvalues --- 0.07600 0.08288 0.08390 0.09521 0.10927 Eigenvalues --- 0.13353 0.13556 0.14268 0.14810 0.15240 Eigenvalues --- 0.15723 0.15832 0.15908 0.15956 0.15986 Eigenvalues --- 0.16006 0.16045 0.16076 0.16931 0.18013 Eigenvalues --- 0.18481 0.19270 0.19514 0.20919 0.21614 Eigenvalues --- 0.21823 0.22122 0.22414 0.22612 0.23035 Eigenvalues --- 0.23571 0.23760 0.24379 0.24432 0.24954 Eigenvalues --- 0.25088 0.25295 0.25413 0.25964 0.27053 Eigenvalues --- 0.28157 0.28746 0.30204 0.30357 0.31543 Eigenvalues --- 0.31723 0.32166 0.33755 0.34377 0.34517 Eigenvalues --- 0.34615 0.34811 0.34899 0.35281 0.35435 Eigenvalues --- 0.35500 0.35547 0.35586 0.35606 0.35652 Eigenvalues --- 0.35891 0.35979 0.36120 0.36670 0.37384 Eigenvalues --- 0.37938 0.39486 0.40198 0.40612 0.41685 Eigenvalues --- 0.42620 0.43764 0.43957 0.45105 0.45358 Eigenvalues --- 0.45801 0.46416 0.47127 0.47426 0.48010 Eigenvalues --- 0.48189 0.48741 0.49454 0.50527 0.51992 Eigenvalues --- 0.52543 0.52846 0.54215 0.56218 0.59634 Eigenvalues --- 0.61071 0.64934 1.28186 Eigenvalue 1 is 4.23D-08 Eigenvector: D7 D81 D6 D97 D19 1 -0.19750 -0.18873 -0.17723 0.17661 0.17013 D27 D78 D18 D2 D16 1 0.16980 0.16947 0.16349 -0.16340 0.16151 Eigenvalue 2 is 8.10D-05 Eigenvector: D73 D75 D74 D76 D65 1 -0.36466 -0.36348 -0.33408 -0.33289 0.30421 D63 D67 D66 D64 D68 1 0.28282 0.27500 0.22840 0.20701 0.19918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-6.23608038D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01249 0.54001 0.35002 0.10744 -0.00996 Iteration 1 RMS(Cart)= 0.00038794 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27525 0.00000 -0.00002 0.00000 -0.00002 3.27523 R2 3.24650 0.00000 -0.00001 0.00000 0.00000 3.24649 R3 2.55971 0.00000 0.00001 0.00000 0.00001 2.55972 R4 2.54170 -0.00001 -0.00003 0.00000 -0.00002 2.54168 R5 2.65431 -0.00002 -0.00005 0.00001 -0.00004 2.65427 R6 1.84122 0.00001 0.00001 0.00000 0.00001 1.84124 R7 2.55567 -0.00002 -0.00005 0.00000 -0.00005 2.55562 R8 2.53999 0.00000 0.00001 0.00000 0.00001 2.54000 R9 2.73591 -0.00002 -0.00006 -0.00001 -0.00006 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 -0.00001 -0.00001 0.00001 0.00000 2.49747 R13 2.46230 0.00000 0.00001 0.00000 0.00001 2.46230 R14 2.60716 0.00000 0.00001 0.00001 0.00002 2.60718 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93576 0.00000 0.00002 0.00000 0.00002 2.93578 R19 2.06047 0.00000 0.00000 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95522 -0.00001 -0.00003 0.00001 -0.00002 2.95520 R22 2.88411 0.00000 0.00002 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00001 0.00002 -0.00001 0.00001 2.84685 R25 2.06374 0.00001 0.00002 0.00000 0.00002 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78673 -0.00001 -0.00002 0.00000 -0.00001 2.78672 R32 2.71250 0.00001 0.00003 0.00000 0.00002 2.71252 R33 2.64614 -0.00001 -0.00001 0.00000 -0.00001 2.64612 R34 2.64542 -0.00001 -0.00002 0.00001 -0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00001 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 -0.00001 -0.00001 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00001 0.00000 0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86043 0.00000 -0.00001 -0.00001 -0.00002 1.86041 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78843 0.00000 0.00001 0.00001 0.00002 1.78845 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78574 A8 1.95762 0.00000 -0.00001 0.00001 0.00000 1.95761 A9 2.00887 0.00000 -0.00001 -0.00001 -0.00002 2.00885 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92894 0.00000 -0.00001 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14438 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95453 -0.00001 -0.00004 0.00000 -0.00004 1.95448 A16 1.90042 0.00000 0.00003 -0.00001 0.00002 1.90043 A17 1.86046 0.00000 0.00000 0.00001 0.00002 1.86048 A18 1.93139 0.00000 0.00003 -0.00001 0.00002 1.93141 A19 1.91787 0.00000 0.00001 0.00001 0.00002 1.91789 A20 1.89705 0.00000 -0.00003 0.00000 -0.00003 1.89702 A21 1.91347 0.00000 -0.00002 0.00001 -0.00001 1.91346 A22 1.92943 0.00000 0.00002 0.00000 0.00002 1.92946 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86972 A24 1.91490 0.00001 0.00004 0.00000 0.00004 1.91494 A25 1.90813 0.00000 -0.00001 -0.00001 -0.00002 1.90811 A26 1.92762 -0.00001 -0.00005 0.00001 -0.00004 1.92758 A27 1.94426 -0.00001 -0.00007 0.00000 -0.00007 1.94420 A28 1.92655 0.00001 0.00006 -0.00001 0.00004 1.92659 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91482 0.00000 0.00000 0.00002 0.00001 1.91484 A31 1.90214 0.00001 0.00003 0.00000 0.00003 1.90217 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88996 A33 1.92301 -0.00001 -0.00007 0.00000 -0.00007 1.92294 A34 1.92518 0.00000 0.00003 0.00000 0.00003 1.92521 A35 1.92879 0.00000 0.00000 0.00001 0.00002 1.92881 A36 1.89860 0.00000 0.00002 -0.00001 0.00002 1.89862 A37 1.89675 0.00000 -0.00001 -0.00001 -0.00002 1.89673 A38 1.89076 0.00000 0.00003 -0.00001 0.00002 1.89078 A39 1.98480 0.00000 0.00000 0.00000 -0.00001 1.98480 A40 2.14654 0.00000 0.00000 0.00001 0.00001 2.14656 A41 2.15174 0.00000 0.00000 -0.00001 -0.00001 2.15174 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24736 0.00000 0.00001 -0.00001 0.00000 2.24735 A45 1.99294 0.00000 0.00001 -0.00001 0.00000 1.99294 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11336 0.00000 -0.00002 -0.00001 -0.00002 2.11333 A49 2.09041 0.00000 0.00001 0.00000 0.00002 2.09043 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10628 A52 2.10034 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07641 0.00000 0.00001 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09912 0.00000 0.00002 0.00000 0.00002 2.09914 A56 2.09612 0.00000 -0.00002 0.00000 -0.00002 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09276 0.00000 0.00002 -0.00001 0.00001 2.09277 A59 2.09856 0.00000 0.00000 0.00001 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09583 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09954 0.00000 0.00002 0.00000 0.00002 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00001 2.08531 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 -0.00001 0.00000 0.00000 2.09930 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00001 0.00000 0.00001 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08891 0.00000 -0.00002 0.00000 -0.00002 2.08889 A71 2.10125 0.00000 0.00002 0.00000 0.00002 2.10127 A72 2.06881 0.00000 0.00001 0.00000 0.00001 2.06883 A73 2.07605 0.00000 0.00001 0.00000 0.00000 2.07605 A74 2.13832 0.00000 -0.00002 0.00000 -0.00001 2.13831 A75 2.06194 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10268 0.00000 -0.00002 0.00000 -0.00002 2.10266 A77 2.11857 0.00000 0.00001 0.00000 0.00001 2.11857 A78 2.08166 0.00000 -0.00001 0.00000 -0.00001 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14155 0.00000 0.00002 0.00001 0.00002 3.14157 A85 3.14179 0.00000 0.00003 0.00002 0.00005 3.14184 D1 0.00031 0.00000 -0.00003 -0.00002 -0.00005 0.00026 D2 3.12764 0.00000 -0.00007 -0.00002 -0.00009 3.12755 D3 0.00803 0.00000 0.00003 0.00001 0.00004 0.00806 D4 -3.11320 0.00000 0.00004 0.00001 0.00005 -3.11315 D5 1.26615 0.00000 -0.00006 -0.00003 -0.00009 1.26606 D6 -0.84710 0.00000 -0.00012 -0.00003 -0.00015 -0.84725 D7 -2.94827 0.00000 -0.00007 -0.00004 -0.00012 -2.94838 D8 0.00500 0.00000 0.00003 0.00000 0.00003 0.00503 D9 3.08664 0.00000 0.00012 0.00000 0.00012 3.08677 D10 -0.00596 0.00000 -0.00004 0.00001 -0.00004 -0.00600 D11 -3.13993 0.00000 -0.00002 0.00000 -0.00001 -3.13994 D12 -3.08127 0.00000 -0.00014 0.00001 -0.00014 -3.08141 D13 0.06795 0.00000 -0.00012 0.00000 -0.00012 0.06783 D14 -1.58157 0.00000 0.00000 0.00003 0.00003 -1.58154 D15 2.56006 0.00000 -0.00002 0.00005 0.00002 2.56008 D16 0.51642 0.00000 -0.00001 0.00005 0.00004 0.51646 D17 1.48711 0.00000 0.00011 0.00003 0.00014 1.48725 D18 -0.65445 0.00000 0.00009 0.00005 0.00014 -0.65432 D19 -2.69810 0.00000 0.00010 0.00005 0.00015 -2.69794 D20 -0.00261 0.00000 -0.00001 -0.00001 -0.00002 -0.00263 D21 3.13206 0.00000 -0.00007 0.00000 -0.00007 3.13198 D22 -0.00079 0.00000 -0.00002 0.00002 0.00000 -0.00080 D23 -3.13533 0.00000 0.00005 0.00001 0.00005 -3.13528 D24 0.00401 0.00000 0.00004 -0.00001 0.00002 0.00403 D25 3.13762 0.00000 0.00001 -0.00001 0.00000 3.13763 D26 -0.00858 0.00000 0.00002 0.00003 0.00005 -0.00852 D27 -3.13585 0.00000 0.00006 0.00003 0.00009 -3.13577 D28 0.01517 0.00000 0.00000 -0.00003 -0.00002 0.01514 D29 -3.13626 0.00000 0.00000 -0.00001 -0.00001 -3.13627 D30 0.95408 0.00000 -0.00029 0.00001 -0.00028 0.95380 D31 3.07608 0.00000 -0.00024 0.00001 -0.00023 3.07585 D32 -1.09073 0.00000 -0.00028 0.00000 -0.00028 -1.09101 D33 3.07795 0.00000 -0.00026 -0.00001 -0.00028 3.07767 D34 -1.08323 0.00000 -0.00022 -0.00001 -0.00023 -1.08346 D35 1.03314 0.00000 -0.00026 -0.00002 -0.00027 1.03287 D36 -1.11010 0.00000 -0.00027 -0.00002 -0.00029 -1.11039 D37 1.01191 0.00000 -0.00023 -0.00002 -0.00024 1.01167 D38 3.12828 0.00000 -0.00027 -0.00002 -0.00029 3.12799 D39 -1.04273 0.00000 -0.00001 0.00001 0.00000 -1.04273 D40 1.08908 0.00000 -0.00002 0.00003 0.00000 1.08909 D41 -3.13098 0.00000 0.00000 0.00001 0.00001 -3.13097 D42 3.12806 0.00000 -0.00003 0.00000 -0.00003 3.12803 D43 -1.02332 0.00000 -0.00004 0.00002 -0.00002 -1.02334 D44 1.03980 0.00000 -0.00002 0.00000 -0.00002 1.03978 D45 1.02345 0.00000 -0.00001 0.00002 0.00001 1.02346 D46 -3.12792 0.00000 -0.00003 0.00004 0.00001 -3.12791 D47 -1.06480 0.00000 0.00000 0.00002 0.00001 -1.06479 D48 -0.02877 0.00000 0.00015 -0.00001 0.00014 -0.02863 D49 -3.13848 0.00000 0.00006 0.00000 0.00006 -3.13842 D50 2.04345 0.00000 0.00013 -0.00001 0.00012 2.04358 D51 -1.06626 0.00000 0.00004 0.00001 0.00005 -1.06622 D52 -2.13109 0.00000 0.00014 -0.00002 0.00013 -2.13096 D53 1.04238 0.00000 0.00006 -0.00001 0.00005 1.04243 D54 1.00746 0.00000 -0.00023 -0.00002 -0.00026 1.00721 D55 3.10387 0.00000 -0.00023 -0.00003 -0.00026 3.10361 D56 -1.08896 0.00001 -0.00018 -0.00003 -0.00020 -1.08916 D57 -1.13111 0.00000 -0.00025 -0.00002 -0.00028 -1.13138 D58 0.96530 0.00000 -0.00025 -0.00003 -0.00028 0.96502 D59 3.05566 0.00000 -0.00020 -0.00002 -0.00022 3.05544 D60 3.08548 0.00000 -0.00028 -0.00002 -0.00029 3.08518 D61 -1.10130 0.00000 -0.00027 -0.00002 -0.00030 -1.10160 D62 0.98906 0.00000 -0.00022 -0.00002 -0.00024 0.98882 D63 2.36940 0.00001 0.00028 -0.00008 0.00020 2.36959 D64 -0.78782 0.00000 0.00024 -0.00008 0.00016 -0.78766 D65 -1.76474 0.00000 0.00022 -0.00007 0.00015 -1.76459 D66 1.36123 0.00000 0.00019 -0.00007 0.00011 1.36134 D67 0.30938 0.00000 0.00026 -0.00007 0.00020 0.30957 D68 -2.84784 0.00000 0.00023 -0.00007 0.00016 -2.84768 D69 -0.01463 0.00000 -0.00003 0.00001 -0.00002 -0.01465 D70 3.13763 0.00000 -0.00002 -0.00001 -0.00003 3.13761 D71 3.10454 0.00000 -0.00003 0.00000 -0.00003 3.10451 D72 -0.02638 0.00000 -0.00003 -0.00002 -0.00004 -0.02642 D73 2.83178 0.00000 0.00012 0.00011 0.00023 2.83201 D74 -0.30757 0.00000 0.00012 0.00012 0.00024 -0.30732 D75 -0.32097 0.00000 0.00011 0.00013 0.00024 -0.32073 D76 2.82286 0.00000 0.00012 0.00014 0.00025 2.82312 D77 3.13272 0.00000 -0.00004 0.00000 -0.00004 3.13268 D78 -0.02739 0.00000 0.00001 0.00004 0.00005 -0.02734 D79 -0.01111 0.00000 -0.00004 -0.00001 -0.00005 -0.01116 D80 3.11197 0.00000 0.00000 0.00003 0.00003 3.11201 D81 -3.13631 0.00000 -0.00001 -0.00004 -0.00005 -3.13636 D82 -0.00133 0.00000 0.00003 0.00000 0.00003 -0.00130 D83 0.00748 0.00000 -0.00001 -0.00003 -0.00004 0.00744 D84 -3.14072 0.00000 0.00003 0.00001 0.00004 -3.14068 D85 0.00723 0.00000 0.00005 0.00004 0.00009 0.00732 D86 3.13920 0.00000 0.00002 0.00003 0.00006 3.13926 D87 -3.11610 0.00000 0.00001 0.00000 0.00000 -3.11609 D88 0.01587 0.00000 -0.00002 -0.00001 -0.00003 0.01585 D89 3.13791 0.00000 -0.00002 -0.00001 -0.00002 3.13789 D90 0.00035 0.00000 -0.00001 -0.00002 -0.00004 0.00032 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13164 0.00000 0.00001 -0.00002 -0.00001 -3.13164 D93 -3.14148 0.00000 -0.00003 -0.00004 -0.00007 -3.14155 D94 0.00331 0.00000 -0.00002 -0.00001 -0.00003 0.00328 D95 -0.00392 0.00000 -0.00003 -0.00002 -0.00005 -0.00398 D96 3.14087 0.00000 -0.00002 0.00001 -0.00001 3.14085 D97 -0.00005 0.00000 0.00004 0.00005 0.00009 0.00004 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13500 D99 3.13833 0.00000 0.00003 0.00002 0.00005 3.13838 D100 0.00338 0.00000 0.00000 -0.00003 -0.00003 0.00335 D101 -3.10965 0.00000 -0.00007 0.00000 -0.00007 -3.10972 D102 0.02738 0.00000 -0.00006 0.00000 -0.00006 0.02732 D103 0.00177 0.00000 0.00002 -0.00001 0.00001 0.00178 D104 3.13880 0.00000 0.00002 -0.00001 0.00001 3.13882 D105 -0.02206 0.00000 0.00003 -0.00002 0.00001 -0.02206 D106 3.10876 0.00000 0.00006 0.00000 0.00006 3.10882 D107 -3.13273 0.00000 -0.00005 -0.00001 -0.00007 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00001 -0.00002 -0.00193 D109 3.13909 0.00000 0.00002 0.00000 0.00002 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00209 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13747 0.00000 -0.00001 0.00000 0.00000 -3.13748 D113 -3.14036 0.00000 -0.00003 0.00001 -0.00002 -3.14038 D114 0.00071 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D115 -0.00080 0.00000 -0.00001 0.00000 0.00000 -0.00081 D116 3.14026 0.00000 0.00001 -0.00001 0.00000 3.14027 D117 0.00070 0.00000 0.00000 -0.00001 0.00000 0.00070 D118 3.14112 0.00000 0.00003 0.00000 0.00003 3.14115 D119 -3.14036 0.00000 -0.00002 0.00001 -0.00001 -3.14037 D120 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D121 3.13168 0.00000 0.00005 0.00002 0.00007 3.13175 D122 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D123 -0.00876 0.00000 0.00001 0.00002 0.00003 -0.00873 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002117 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-9.692292D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928105 6.677768 2 9 0 -2.006189 10.812451 2.835503 3 9 0 2.413220 9.468349 0.000863 4 8 0 1.073055 8.393392 4.472341 5 7 0 1.116840 11.170620 5.083927 6 7 0 2.152650 10.907599 5.912681 7 7 0 2.697476 12.553378 4.460909 8 7 0 -0.511493 7.358109 6.486404 9 7 0 3.789934 4.280976 11.977950 10 6 0 3.071291 11.761344 5.500628 11 6 0 1.461772 12.147139 4.227152 12 6 0 -0.104898 10.396332 5.145652 13 6 0 -0.064339 9.169076 4.193964 14 6 0 -1.365191 8.319700 4.372543 15 6 0 -1.373981 7.104525 3.433873 16 6 0 -1.499525 7.859541 5.800727 17 6 0 -2.209252 7.235751 8.040870 18 6 0 -0.891010 7.006936 7.765507 19 6 0 2.997832 4.743396 11.267976 20 6 0 0.109584 6.428515 8.681415 21 6 0 -0.108442 6.397845 10.064266 22 6 0 0.832787 5.842820 10.916278 23 6 0 2.017425 5.315413 10.389348 24 6 0 2.251158 5.348246 9.010234 25 6 0 1.300428 5.902051 8.167194 26 6 0 0.063047 9.652190 2.751846 27 6 0 1.188657 9.324941 1.997874 28 6 0 1.314220 9.798912 0.702253 29 6 0 0.354163 10.599507 0.106106 30 6 0 -0.774457 10.932118 0.846903 31 6 0 -0.898435 10.457581 2.141426 32 1 0 4.042941 11.819005 5.970533 33 1 0 0.790966 12.526768 3.469966 34 1 0 0.903536 7.945484 5.320857 35 1 0 -2.219660 8.957425 4.136190 36 1 0 -2.757782 7.022212 8.946103 37 1 0 -1.011593 6.824879 10.486003 38 1 0 0.658170 5.824531 11.985822 39 1 0 3.169777 4.939689 8.604973 40 1 0 1.475174 5.923732 7.098028 41 1 0 1.961738 8.704732 2.431025 42 1 0 0.486823 10.952833 -0.909177 43 1 0 -1.557594 11.555425 0.432292 44 1 0 -0.946573 11.044991 4.901333 45 1 0 -0.209767 10.061775 6.178050 46 1 0 -0.495052 6.482260 3.615048 47 1 0 -2.270792 6.503481 3.600234 48 1 0 -1.365156 7.426928 2.390298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904686 0.000000 3 F 8.728055 5.419684 0.000000 4 O 4.648866 4.244153 4.790165 0.000000 5 N 5.472088 3.864843 5.515058 2.844107 0.000000 6 N 5.994903 5.174362 6.090068 3.092141 1.352374 7 N 7.660768 5.272309 5.430489 4.465910 2.190567 8 N 2.553160 5.243632 7.420869 2.763884 4.376488 9 N 9.348774 12.642767 13.124587 8.979286 10.106442 10 C 7.270016 5.812409 5.994857 4.048879 2.083861 11 C 6.606768 3.967976 5.093396 3.781776 1.344110 12 C 4.096311 3.020738 5.802665 2.419233 1.447748 13 C 4.035522 2.883901 4.879545 1.404580 2.488653 14 C 2.848976 2.997863 5.891296 2.441401 3.846335 15 C 3.717777 3.808733 5.631705 2.954248 5.045789 16 C 1.733178 4.215323 7.178876 2.944109 4.280469 17 C 1.717969 6.319008 9.539049 4.984785 5.940504 18 C 2.539575 6.326967 8.790118 4.077347 5.344024 19 C 8.191495 11.531707 12.231712 7.950339 9.115360 20 C 3.986031 7.607239 9.481524 4.743978 6.036890 21 C 4.704237 8.680162 10.819373 6.053740 7.006031 22 C 6.078556 9.902320 11.609845 6.934514 7.904584 23 C 6.760532 10.171897 11.194827 6.736228 7.952484 24 C 6.292506 9.279539 9.908092 5.590467 7.113550 25 C 4.975488 7.966974 8.980297 4.462109 6.107213 26 C 5.265341 2.373804 3.622846 2.358981 2.975686 27 C 6.429426 3.622341 2.346949 2.646532 3.596584 28 C 7.599837 4.074695 1.344998 4.030783 4.595608 29 C 7.843826 3.614722 2.351661 4.944467 5.068190 30 C 6.924184 2.342224 3.608280 4.796063 4.646101 31 C 5.600286 1.354547 4.065420 3.685215 3.637041 32 H 8.071033 6.887201 6.619557 4.774895 3.125467 33 H 6.764239 3.341483 4.901052 4.262526 2.133120 34 H 4.125930 4.781526 5.735904 0.974340 3.240854 35 H 2.849023 2.275627 6.231015 3.357545 4.114447 36 H 2.453822 7.229816 10.617917 6.047313 6.865740 37 H 4.432282 8.684475 11.342638 6.555161 7.252456 38 H 6.777195 10.756696 12.648986 7.951326 8.742265 39 H 7.114960 9.724543 9.752530 5.779529 7.445590 40 H 4.915011 7.361290 7.988365 3.627004 5.631593 41 H 6.571596 4.511157 2.587012 2.248035 3.719186 42 H 8.877996 4.500827 2.596704 5.987916 6.030062 43 H 7.363652 2.555126 4.506593 5.765480 5.379440 44 H 4.130125 2.333348 6.147244 3.360641 2.075282 45 H 3.542286 3.868239 6.737199 2.708981 2.046101 46 H 4.208289 4.652073 5.516983 2.616551 5.170736 47 H 3.467295 4.384297 6.609530 3.938737 5.954795 48 H 4.613345 3.474320 4.914562 3.348706 5.237477 6 7 8 9 10 6 N 0.000000 7 N 2.261209 0.000000 8 N 4.475007 6.433578 0.000000 9 N 9.131282 11.230850 7.624178 0.000000 10 C 1.320065 1.359437 5.761647 9.921091 0.000000 11 C 2.203357 1.321604 5.650912 11.285909 2.088332 12 C 2.438493 3.602086 3.345704 9.962308 3.475262 13 C 3.300225 4.376343 2.955474 9.966914 4.273102 14 C 4.630815 5.868314 2.474240 10.036375 5.727117 15 C 5.748476 6.879067 3.182159 10.374956 6.761500 16 C 4.758316 6.437549 1.302994 8.884964 6.017183 17 C 6.085872 8.072748 2.305152 7.760253 7.403915 18 C 5.283180 7.386516 1.379659 6.861980 6.590440 19 C 8.209197 10.364467 6.481937 1.159880 9.084013 20 C 5.648202 7.875519 2.463322 5.387397 6.879548 21 C 6.533458 8.784154 3.726346 4.831217 7.726876 22 C 7.240856 9.496338 4.871034 3.508735 8.328811 23 C 7.164592 9.380671 5.079469 2.595285 8.158447 24 C 6.364820 8.532847 4.247529 3.509164 7.356479 25 C 5.555593 7.741346 2.868486 4.831914 6.676664 26 C 3.991662 4.275278 4.420388 11.307547 4.588449 27 C 4.331259 4.331961 5.187084 11.480860 4.663654 28 C 5.392654 4.860862 6.538131 12.795238 5.473833 29 C 6.086526 5.317240 7.208622 13.880527 6.150896 30 C 5.850697 5.267242 6.681816 13.746692 6.093812 31 C 4.871755 4.764761 5.351195 12.525512 5.361228 32 H 2.099336 2.151405 6.395982 9.642352 1.080851 33 H 3.231524 2.148827 6.124568 12.221812 3.147911 34 H 3.268740 5.019005 1.925050 8.128764 4.392296 35 H 5.106486 6.100373 3.316497 10.930581 6.141484 36 H 6.957745 8.970541 3.347949 7.718747 8.264912 37 H 6.899007 9.103551 4.065861 5.634893 8.117425 38 H 8.059410 10.298566 5.827827 3.491500 9.117382 39 H 6.625626 8.681278 4.887620 3.492202 7.495441 40 H 5.167489 7.238827 2.525543 5.645387 6.259153 41 H 4.124439 4.412915 4.937243 10.679686 4.471740 42 H 7.022448 6.023833 8.283314 14.882952 6.958360 43 H 6.649831 5.944013 7.440703 14.656598 6.867096 44 H 3.262956 3.968413 4.036688 10.874967 4.124991 45 H 2.523262 4.196275 2.737870 9.113401 3.756698 46 H 5.645624 6.911309 3.002011 9.651160 6.644016 47 H 6.656614 7.875640 3.486474 10.576297 7.732689 48 H 6.074307 6.860969 4.184682 11.331153 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522583 0.000000 13 C 3.346487 1.553548 0.000000 14 C 4.760478 2.549203 1.563825 0.000000 15 C 5.839413 3.921320 2.560326 1.535522 0.000000 16 C 5.443246 2.968066 2.521176 1.506486 2.487531 17 C 7.220983 4.774920 4.810102 3.917142 4.683943 18 C 6.669125 4.355412 4.256072 3.668841 4.359569 19 C 10.331897 8.891876 8.888485 8.909148 9.276899 20 C 7.373706 5.318946 5.261002 4.931320 5.494966 21 C 8.342173 6.338822 6.491695 6.137479 6.786980 22 C 9.213277 7.410387 7.553696 7.333928 7.902412 23 C 9.217044 7.603705 7.587308 7.527933 7.942367 24 C 8.350207 6.780056 6.569378 6.589059 6.879095 25 C 7.385871 5.594927 5.321897 5.229715 5.568010 26 C 3.218342 2.512421 1.526215 2.538121 3.003466 27 C 3.606810 3.567867 2.533201 3.629285 3.682316 28 C 4.238025 4.702617 3.806464 4.778949 4.684858 29 C 4.539271 5.064489 4.351076 5.133828 5.125955 30 C 4.231202 4.383448 3.849078 4.427622 4.658573 31 C 3.574274 3.107866 2.562982 3.125106 3.624851 32 H 3.132009 4.461950 5.200776 6.636762 7.616036 33 H 1.080476 2.854690 3.539748 4.812805 5.838580 34 H 4.377410 2.655991 1.924538 2.487260 3.074899 35 H 4.871909 2.749852 2.166459 1.092096 2.154451 36 H 8.144815 5.732879 5.869113 4.953810 5.683869 37 H 8.580047 6.488198 6.781025 6.303484 7.066970 38 H 10.040823 8.262660 8.510056 8.263285 8.882784 39 H 8.604065 7.243296 6.914059 7.064267 7.216129 40 H 6.853678 5.129576 4.619085 4.608319 4.789362 41 H 3.914870 3.808110 2.725538 3.871202 3.833195 42 H 5.362720 6.109074 5.433932 6.185460 6.093779 43 H 4.885454 5.066516 4.698367 5.102207 5.371565 44 H 2.733016 1.090352 2.190380 2.807503 4.226510 45 H 3.308896 1.090308 2.180518 2.762189 4.198956 46 H 6.024507 4.220773 2.782020 2.169591 1.092041 47 H 6.795288 4.715263 3.510890 2.171457 1.092338 48 H 5.800513 4.242356 2.824963 2.174014 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226563 1.365996 0.000000 19 C 7.734816 6.613605 5.702105 0.000000 20 C 3.596586 2.537505 1.474669 4.227517 0.000000 21 C 4.716930 3.034735 2.503537 3.719551 1.400269 22 C 5.972914 4.411602 3.775447 2.453537 2.420883 23 C 6.316404 5.202677 4.266707 1.435405 2.792112 24 C 5.538516 4.939393 3.764813 2.453724 2.421041 25 C 4.155919 3.756670 2.486870 3.720015 1.399891 26 C 3.866640 6.243100 5.748425 10.258347 6.749373 27 C 4.882153 7.240739 6.554674 10.497546 7.363654 28 C 6.137815 8.534633 7.908712 11.833313 8.745156 29 C 6.585764 8.991465 8.551225 12.879067 9.539021 30 C 5.874251 8.214312 7.955357 12.693668 9.079843 31 C 4.527871 6.848494 6.598280 11.451058 7.747318 32 H 6.813598 8.023866 7.121925 8.900528 7.202608 33 H 5.697527 7.608504 7.193696 11.236552 8.050601 34 H 2.452013 4.194240 3.174521 7.071610 3.771592 35 H 2.120054 4.267411 4.329164 9.789925 5.699108 36 H 3.489659 1.079783 2.208818 6.611444 2.940123 37 H 4.822905 2.753521 2.729246 4.584708 2.161176 38 H 6.859469 5.077036 4.648559 2.675477 3.403652 39 H 6.179944 5.875718 4.633379 2.675758 3.404001 40 H 3.778780 4.023101 2.686575 4.593489 2.150990 41 H 4.904038 7.143209 6.283103 9.739475 6.904999 42 H 7.650938 10.059268 9.629053 13.897674 10.610901 43 H 6.517901 8.773523 8.655006 13.585569 9.854579 44 H 3.355855 5.095229 4.951007 9.787879 6.059401 45 H 2.579862 3.931215 3.509438 8.030018 4.423731 46 H 2.771834 4.805636 4.202187 8.590180 5.102603 47 H 2.697392 4.501028 4.416646 9.468398 5.611614 48 H 3.440383 5.716469 5.412400 10.249399 6.538336 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407623 1.399707 0.000000 24 C 2.789328 2.426805 1.399166 0.000000 25 C 2.414458 2.789204 2.407530 1.386111 0.000000 26 C 8.005726 9.042220 8.997704 7.904378 6.702287 27 C 8.678539 9.580697 9.337024 8.131188 7.056145 28 C 10.061735 10.963975 10.697480 9.471475 8.420871 29 C 10.818175 11.820109 11.680461 10.509892 9.377774 30 C 10.293832 11.396337 11.419292 10.342821 9.121040 31 C 8.937390 10.064352 10.147530 9.121719 7.867511 32 H 7.961257 8.395253 8.119443 7.370278 6.881645 33 H 9.047509 10.006222 10.069047 9.184656 8.136976 34 H 5.091092 5.977871 5.817872 4.708847 3.526298 35 H 6.793436 8.061501 8.385650 7.534633 6.162412 36 H 2.942639 4.262011 5.272449 5.281643 4.281416 37 H 1.084390 2.133381 3.385673 3.873484 3.402047 38 H 2.146803 1.083859 2.157661 3.408603 3.873038 39 H 3.873303 3.408709 2.157100 1.083982 2.147617 40 H 3.395761 3.872756 3.390705 2.142398 1.083569 41 H 8.238552 9.025774 8.650173 7.391601 6.418410 42 H 11.896164 12.886944 12.719274 11.529050 10.418870 43 H 11.021596 12.176278 12.282568 11.252411 9.997881 44 H 6.996735 8.149127 8.469455 7.717607 6.493434 45 H 5.342033 6.429409 6.724832 6.024514 4.851874 46 H 6.461347 7.448490 7.318827 6.159196 4.927720 47 H 6.816936 7.974533 8.117412 7.144977 5.828589 48 H 7.843986 8.946099 8.937850 7.824462 6.542409 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825261 2.428927 1.384938 0.000000 30 C 2.443038 2.785959 2.380683 1.390394 0.000000 31 C 1.394889 2.378956 2.720460 2.394091 1.384321 32 H 5.558290 5.490840 6.267493 7.034612 7.088404 33 H 3.051026 3.546395 3.921126 3.901370 3.445855 34 H 3.196730 3.609212 4.993532 5.877012 5.634882 35 H 2.758598 4.040308 4.998834 5.055945 4.099687 36 H 7.296758 8.315938 9.604808 10.031291 9.209668 37 H 8.304561 9.118100 10.486947 11.129033 10.480357 38 H 10.013564 10.596858 11.981029 12.807048 12.337560 39 H 8.131330 8.173679 9.460873 10.592071 10.566637 40 H 5.897864 6.136928 7.479898 8.485665 8.319936 41 H 2.146073 1.081635 2.145964 3.402899 3.867487 42 H 3.908241 3.404930 2.147749 1.083161 2.162192 43 H 3.410148 3.868850 3.377208 2.162173 1.083383 44 H 2.753093 3.993477 4.929115 4.988444 4.059650 45 H 3.461367 4.469048 5.689991 6.121739 5.431160 46 H 3.332424 3.678445 4.770537 5.475907 5.248040 47 H 4.010105 4.742993 5.666611 5.989721 5.425190 48 H 2.668759 3.205996 3.956623 4.270697 3.875223 31 32 33 34 35 31 C 0.000000 32 H 6.397869 0.000000 33 H 2.983392 4.162824 0.000000 34 H 4.434694 5.028132 4.942331 0.000000 35 H 2.824038 7.125562 4.716772 3.490246 0.000000 36 H 7.846182 8.838160 8.537086 5.234510 5.212474 37 H 9.101720 8.418971 9.218760 5.621585 6.806416 38 H 10.990920 9.141887 10.837778 6.998601 8.928250 39 H 9.422044 7.418064 9.465242 4.995605 8.072066 40 H 7.124445 6.528317 7.565121 2.751834 5.623840 41 H 3.367036 5.153467 4.130141 3.169760 4.522780 42 H 3.386796 7.792730 4.663333 6.930449 6.063204 43 H 2.135624 7.880836 3.960645 6.556439 4.572395 44 H 2.822136 5.161157 2.695091 3.633985 2.562055 45 H 4.114033 4.606131 3.796232 2.540258 3.070579 46 H 4.258809 7.390706 6.181502 2.647047 3.061421 47 H 4.432426 8.586987 6.758057 3.887966 2.512311 48 H 3.076463 7.833003 5.641181 3.742197 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336538 0.000000 38 H 4.726845 2.457288 0.000000 39 H 6.291997 4.957426 4.303633 0.000000 40 H 4.747626 4.298192 4.956598 2.472024 0.000000 41 H 8.218941 8.789609 10.064244 7.331612 5.454505 42 H 11.095215 12.212100 13.878395 11.570445 9.507052 43 H 9.719848 11.124446 13.085748 11.528604 9.238273 44 H 5.985265 7.000151 8.945300 8.242329 6.075987 45 H 4.836677 5.447832 7.241393 6.599018 4.561665 46 H 5.816498 6.898857 8.475399 6.380427 4.040408 47 H 5.393010 7.007331 8.908304 7.555967 5.157803 48 H 6.714297 8.125756 9.936579 8.085429 5.699982 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950463 2.518392 0.000000 44 H 4.476327 5.985411 4.539407 0.000000 45 H 4.538414 7.176909 6.087805 1.771893 0.000000 46 H 3.518112 6.435737 6.082428 4.762028 4.411723 47 H 4.911911 6.909122 6.005552 4.906295 4.853290 48 H 3.564080 5.171883 4.573325 4.423899 4.756513 46 47 48 46 H 0.000000 47 H 1.775928 0.000000 48 H 1.774680 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318876 0.0729688 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665796001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241228132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000404 -0.000132 0.000169 Rot= 1.000000 0.000005 -0.000007 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 7.33D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3139 1520. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000002056 0.000000436 0.000001555 2 9 0.000000119 0.000003002 0.000001494 3 9 -0.000002633 -0.000000637 0.000000198 4 8 -0.000003115 0.000002044 -0.000000084 5 7 0.000003466 -0.000001234 0.000002063 6 7 0.000000443 -0.000004192 0.000004740 7 7 -0.000000469 0.000002140 -0.000001185 8 7 0.000001379 -0.000003724 0.000003110 9 7 0.000000304 -0.000002385 -0.000001764 10 6 0.000000514 -0.000001688 -0.000005657 11 6 0.000007285 0.000000736 -0.000000845 12 6 -0.000000363 0.000000289 0.000000300 13 6 -0.000000478 -0.000000471 -0.000000284 14 6 -0.000000714 0.000004644 -0.000001658 15 6 -0.000001542 0.000001734 0.000002492 16 6 0.000001533 -0.000001823 0.000002480 17 6 0.000000345 0.000000817 0.000000710 18 6 0.000002332 0.000003238 -0.000004171 19 6 0.000000376 -0.000003952 -0.000000423 20 6 -0.000000483 0.000001140 -0.000002903 21 6 -0.000001202 -0.000003601 -0.000000181 22 6 -0.000001004 0.000001492 0.000001111 23 6 0.000001917 -0.000002935 -0.000001094 24 6 -0.000001527 -0.000004686 -0.000001974 25 6 -0.000001234 0.000004153 -0.000001074 26 6 -0.000000141 -0.000000183 -0.000000400 27 6 -0.000001539 0.000000169 -0.000000670 28 6 0.000000358 -0.000000019 -0.000001459 29 6 -0.000000160 0.000001093 0.000001701 30 6 -0.000000874 0.000001421 0.000001236 31 6 -0.000000577 -0.000000526 -0.000000888 32 1 0.000001519 -0.000002825 -0.000001377 33 1 0.000002849 -0.000000756 0.000001287 34 1 -0.000000568 -0.000001106 -0.000001200 35 1 0.000000843 0.000001764 0.000000049 36 1 -0.000001198 0.000002330 0.000001056 37 1 0.000002794 0.000000458 0.000000214 38 1 0.000001607 -0.000000841 -0.000000759 39 1 -0.000001087 -0.000001906 -0.000001169 40 1 -0.000002000 -0.000001567 -0.000000159 41 1 -0.000001057 -0.000001003 -0.000000438 42 1 -0.000001072 0.000000415 0.000000090 43 1 0.000000099 0.000001539 0.000001377 44 1 0.000000403 0.000000739 0.000001502 45 1 0.000002390 0.000000321 -0.000000395 46 1 -0.000001379 0.000000661 0.000000654 47 1 -0.000002612 0.000002050 0.000001126 48 1 -0.000001796 0.000003235 0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007285 RMS 0.000001942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004476 RMS 0.000001101 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -8.47D-09 DEPred=-9.69D-09 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.42D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00158 0.00182 0.00352 0.00416 Eigenvalues --- 0.00605 0.00793 0.00889 0.01023 0.01246 Eigenvalues --- 0.01510 0.01714 0.01787 0.01839 0.02009 Eigenvalues --- 0.02044 0.02086 0.02125 0.02152 0.02169 Eigenvalues --- 0.02199 0.02206 0.02219 0.02241 0.02256 Eigenvalues --- 0.02257 0.02283 0.02338 0.02424 0.02462 Eigenvalues --- 0.02546 0.02795 0.03306 0.03906 0.04011 Eigenvalues --- 0.04457 0.04849 0.05042 0.05345 0.05524 Eigenvalues --- 0.05609 0.05689 0.06014 0.06349 0.06592 Eigenvalues --- 0.07707 0.08413 0.08531 0.09521 0.11634 Eigenvalues --- 0.12899 0.13730 0.14098 0.14574 0.15329 Eigenvalues --- 0.15786 0.15843 0.15904 0.15964 0.16000 Eigenvalues --- 0.16005 0.16069 0.16112 0.16903 0.17298 Eigenvalues --- 0.18337 0.18890 0.19556 0.20901 0.21210 Eigenvalues --- 0.21879 0.22034 0.22180 0.22907 0.22973 Eigenvalues --- 0.23613 0.23740 0.24357 0.24544 0.24970 Eigenvalues --- 0.25162 0.25282 0.25674 0.25999 0.26896 Eigenvalues --- 0.28636 0.29138 0.30059 0.31168 0.31529 Eigenvalues --- 0.32105 0.32769 0.33549 0.34389 0.34559 Eigenvalues --- 0.34581 0.34824 0.34906 0.35380 0.35462 Eigenvalues --- 0.35502 0.35520 0.35579 0.35591 0.35697 Eigenvalues --- 0.35976 0.36042 0.36217 0.36584 0.37020 Eigenvalues --- 0.38098 0.39484 0.40397 0.41307 0.41651 Eigenvalues --- 0.42731 0.43442 0.43843 0.45051 0.45460 Eigenvalues --- 0.46000 0.46493 0.47133 0.47498 0.48066 Eigenvalues --- 0.48377 0.48958 0.49315 0.50525 0.51515 Eigenvalues --- 0.52565 0.52725 0.54184 0.56159 0.60272 Eigenvalues --- 0.60955 0.65251 1.27135 Eigenvalue 1 is 5.95D-08 Eigenvector: D73 D75 D74 D76 D38 1 0.30784 0.27549 0.27548 0.24313 0.22244 D36 D37 D35 D32 D33 1 0.22119 0.21941 0.21575 0.21492 0.21450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-6.44192512D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01295 0.01184 0.67712 0.22572 0.07237 Iteration 1 RMS(Cart)= 0.00007861 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 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 -0.00001 0.00000 -0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 -0.00001 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 -0.00001 0.00000 -0.00001 1.78573 A8 1.95761 0.00000 -0.00001 0.00000 -0.00001 1.95761 A9 2.00885 0.00000 0.00001 0.00000 0.00001 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14438 0.00000 0.00000 0.00000 -0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90043 0.00000 0.00001 0.00000 0.00001 1.90044 A17 1.86048 0.00000 -0.00001 0.00000 -0.00001 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90811 0.00000 0.00002 0.00000 0.00001 1.90813 A26 1.92758 0.00000 -0.00001 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92659 0.00000 0.00001 0.00000 0.00001 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00002 0.00000 -0.00002 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88996 0.00000 0.00001 0.00000 0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92881 0.00000 -0.00001 0.00000 -0.00001 1.92880 A36 1.89862 0.00000 0.00001 0.00000 0.00001 1.89862 A37 1.89673 0.00000 0.00001 0.00000 0.00001 1.89674 A38 1.89078 0.00000 0.00001 0.00000 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14656 0.00000 -0.00001 0.00000 -0.00001 2.14655 A41 2.15174 0.00000 0.00001 0.00000 0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10967 0.00000 -0.00001 0.00000 -0.00001 2.10966 A44 2.24735 0.00000 0.00001 0.00000 0.00001 2.24736 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11333 0.00000 0.00001 0.00000 0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10628 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A59 2.09856 0.00000 -0.00001 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-0.00002 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.138262D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992886 7.927935 6.677698 2 9 0 -2.006187 10.812495 2.835512 3 9 0 2.413202 9.468337 0.000866 4 8 0 1.073035 8.393393 4.472327 5 7 0 1.116853 11.170589 5.083975 6 7 0 2.152646 10.907552 5.912748 7 7 0 2.697512 12.553339 4.460986 8 7 0 -0.511489 7.358091 6.486381 9 7 0 3.789985 4.281131 11.977989 10 6 0 3.071303 11.761288 5.500700 11 6 0 1.461814 12.147107 4.227207 12 6 0 -0.104900 10.396318 5.145678 13 6 0 -0.064354 9.169082 4.193964 14 6 0 -1.365205 8.319710 4.372529 15 6 0 -1.374004 7.104565 3.433828 16 6 0 -1.499535 7.859487 5.800696 17 6 0 -2.209278 7.235621 8.040810 18 6 0 -0.891015 7.006893 7.765470 19 6 0 2.997867 4.743494 11.267996 20 6 0 0.109589 6.428520 8.681394 21 6 0 -0.108398 6.397947 10.064254 22 6 0 0.832848 5.842971 10.916281 23 6 0 2.017446 5.315467 10.389351 24 6 0 2.251128 5.348184 9.010225 25 6 0 1.300403 5.901992 8.167178 26 6 0 0.063034 9.652205 2.751848 27 6 0 1.188637 9.324941 1.997873 28 6 0 1.314209 9.798915 0.702254 29 6 0 0.354160 10.599523 0.106112 30 6 0 -0.774460 10.932140 0.846908 31 6 0 -0.898443 10.457603 2.141429 32 1 0 4.042946 11.818932 5.970617 33 1 0 0.791025 12.526742 3.470012 34 1 0 0.903511 7.945450 5.320823 35 1 0 -2.219670 8.957447 4.136195 36 1 0 -2.757820 7.022047 8.946028 37 1 0 -1.011510 6.825060 10.485991 38 1 0 0.658276 5.824787 11.985833 39 1 0 3.169717 4.939561 8.604963 40 1 0 1.475112 5.923585 7.098004 41 1 0 1.961708 8.704719 2.431024 42 1 0 0.486820 10.952844 -0.909173 43 1 0 -1.557591 11.555453 0.432297 44 1 0 -0.946574 11.044992 4.901390 45 1 0 -0.209756 10.061728 6.178065 46 1 0 -0.495087 6.482280 3.614998 47 1 0 -2.270831 6.503534 3.600159 48 1 0 -1.365158 7.427009 2.390267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904758 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648874 4.244153 4.790148 0.000000 5 N 5.472176 3.864868 5.515087 2.844091 0.000000 6 N 5.994978 5.174390 6.090121 3.092146 1.352375 7 N 7.660862 5.272333 5.430538 4.465894 2.190570 8 N 2.553166 5.243652 7.420840 2.763871 4.376458 9 N 9.348776 12.642753 13.124561 8.979280 10.106319 10 C 7.270096 5.812430 5.994906 4.048869 2.083856 11 C 6.606865 3.968002 5.093418 3.781746 1.344112 12 C 4.096396 3.020755 5.802678 2.419224 1.447751 13 C 4.035552 2.883906 4.879539 1.404576 2.488654 14 C 2.848970 2.997875 5.891277 2.441394 3.846333 15 C 3.717715 3.808725 5.631658 2.954244 5.045781 16 C 1.733180 4.215361 7.178854 2.944103 4.280487 17 C 1.717968 6.319050 9.539027 4.984786 5.940538 18 C 2.539573 6.326982 8.790087 4.077335 5.343997 19 C 8.191497 11.531700 12.231688 7.950337 9.115255 20 C 3.986025 7.607239 9.481492 4.743964 6.036822 21 C 4.704243 8.680124 10.819313 6.053696 7.005892 22 C 6.078561 9.902278 11.609784 6.934471 7.904426 23 C 6.760532 10.171894 11.194802 6.736224 7.952392 24 C 6.292494 9.279575 9.908102 5.590503 7.113538 25 C 4.975473 7.967009 8.980300 4.462140 6.107204 26 C 5.265363 2.373805 3.622844 2.358974 2.975709 27 C 6.429426 3.622342 2.346947 2.646520 3.596609 28 C 7.599839 4.074698 1.344996 4.030769 4.595641 29 C 7.843840 3.614723 2.351662 4.944454 5.068228 30 C 6.924216 2.342224 3.608281 4.796055 4.646145 31 C 5.600325 1.354548 4.065421 3.685210 3.637080 32 H 8.071106 6.887221 6.619615 4.774889 3.125460 33 H 6.764336 3.341500 4.901049 4.262480 2.133118 34 H 4.125933 4.781533 5.735878 0.974340 3.240854 35 H 2.849034 2.275644 6.231008 3.357536 4.114447 36 H 2.453816 7.229858 10.617897 6.047317 6.865781 37 H 4.432300 8.684402 11.342549 6.555086 7.252263 38 H 6.777206 10.756625 12.648900 7.951260 8.742055 39 H 7.114943 9.724603 9.752570 5.779594 7.445624 40 H 4.914986 7.361367 7.988407 3.627092 5.631670 41 H 6.571578 4.511156 2.587011 2.248017 3.719200 42 H 8.878008 4.500828 2.596705 5.987902 6.030106 43 H 7.363694 2.555127 4.506594 5.765472 5.379488 44 H 4.130218 2.333385 6.147281 3.360639 2.075294 45 H 3.542389 3.868265 6.737196 2.708956 2.046093 46 H 4.208212 4.652073 5.516940 2.616557 5.170733 47 H 3.467208 4.384276 6.609473 3.938741 5.954790 48 H 4.613294 3.474288 4.914495 3.348680 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474969 6.433547 0.000000 9 N 9.131127 11.230684 7.624179 0.000000 10 C 1.320067 1.359437 5.761607 9.920913 0.000000 11 C 2.203360 1.321600 5.650883 11.285769 2.088323 12 C 2.438498 3.602091 3.345688 9.962234 3.475262 13 C 3.300240 4.376346 2.955470 9.966898 4.273106 14 C 4.630818 5.868314 2.474250 10.036390 5.727113 15 C 5.748479 6.879058 3.182183 10.375030 6.761492 16 C 4.758328 6.437568 1.302995 8.884965 6.017192 17 C 6.085894 8.072785 2.305154 7.760254 7.403942 18 C 5.283142 7.386488 1.379654 6.861986 6.590403 19 C 8.209061 10.364327 6.481939 1.159880 9.083861 20 C 5.648115 7.875443 2.463315 5.387405 6.879460 21 C 6.533288 8.783996 3.726329 4.831219 7.726703 22 C 7.240662 9.496149 4.871020 3.508736 8.328605 23 C 7.164473 9.380555 5.079468 2.595287 8.158317 24 C 6.364797 8.532825 4.247536 3.509174 7.356450 25 C 5.555574 7.741330 2.868493 4.831924 6.676641 26 C 3.991700 4.275303 4.420382 11.307532 4.588475 27 C 4.331306 4.331995 5.187064 11.480842 4.663690 28 C 5.392708 4.860910 6.538113 12.795218 5.473880 29 C 6.086580 5.317295 7.208611 13.880505 6.150946 30 C 5.850751 5.267299 6.681815 13.746674 6.093862 31 C 4.871801 4.764804 5.351198 12.525497 5.361267 32 H 2.099333 2.151403 6.395937 9.642144 1.080850 33 H 3.231524 2.148821 6.124539 12.221682 3.147901 34 H 3.268755 5.019004 1.925030 8.128765 4.392299 35 H 5.106486 6.100378 3.316504 10.930582 6.141481 36 H 6.957774 8.970588 3.347953 7.718754 8.264948 37 H 6.898781 9.103335 4.065835 5.634890 8.117194 38 H 8.059157 10.298312 5.827808 3.491495 9.117110 39 H 6.625660 8.681310 4.887633 3.492215 7.495471 40 H 5.167573 7.238907 2.525564 5.645400 6.259232 41 H 4.124480 4.412940 4.937210 10.679666 4.471770 42 H 7.022508 6.023898 8.283302 14.882929 6.958419 43 H 6.649886 5.944074 7.440707 14.656580 6.867149 44 H 3.262959 3.968430 4.036674 10.874882 4.124995 45 H 2.523243 4.196272 2.737838 9.113306 3.756684 46 H 5.645633 6.911306 3.002025 9.651244 6.644014 47 H 6.656620 7.875634 3.486521 10.576417 7.732685 48 H 6.074289 6.860935 4.184693 11.331216 6.938512 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346480 1.553548 0.000000 14 C 4.760475 2.549201 1.563820 0.000000 15 C 5.839396 3.921313 2.560317 1.535518 0.000000 16 C 5.443266 2.968091 2.521185 1.506490 2.487515 17 C 7.221024 4.774956 4.810114 3.917141 4.683923 18 C 6.669101 4.355397 4.256065 3.668841 4.359580 19 C 10.331779 8.891814 8.888473 8.909163 9.276966 20 C 7.373637 5.318901 5.260985 4.931322 5.495001 21 C 8.342033 6.338720 6.491644 6.137464 6.787018 22 C 9.213112 7.410276 7.553644 7.333918 7.902462 23 C 9.216944 7.603651 7.587297 7.527945 7.942425 24 C 8.350188 6.780063 6.569406 6.589086 6.879147 25 C 7.385857 5.594936 5.321924 5.229741 5.568054 26 C 3.218355 2.512435 1.526215 2.538113 3.003439 27 C 3.606823 3.567879 2.533198 3.629269 3.682278 28 C 4.238052 4.702634 3.806462 4.778935 4.684816 29 C 4.539310 5.064509 4.351074 5.133817 5.125912 30 C 4.231251 4.383473 3.849079 4.427615 4.658535 31 C 3.574313 3.107890 2.562984 3.125102 3.624820 32 H 3.132000 4.461949 5.200781 6.636757 7.616030 33 H 1.080474 2.854687 3.539725 4.812793 5.838549 34 H 4.377399 2.655997 1.924539 2.487248 3.074884 35 H 4.871913 2.749847 2.166452 1.092095 2.154447 36 H 8.144865 5.732918 5.869126 4.953806 5.683846 37 H 8.579854 6.488048 6.780940 6.303451 7.067002 38 H 10.040602 8.262509 8.509979 8.263263 8.882837 39 H 8.604092 7.243340 6.914115 7.064307 7.216182 40 H 6.853749 5.129654 4.619162 4.608366 4.789401 41 H 3.914870 3.808113 2.725531 3.871179 3.833156 42 H 5.362767 6.109097 5.433930 6.185448 6.093733 43 H 4.885510 5.066544 4.698368 5.102203 5.371527 44 H 2.733041 1.090353 2.190388 2.807508 4.226511 45 H 3.308897 1.090306 2.180508 2.762182 4.198943 46 H 6.024494 4.220772 2.782020 2.169587 1.092042 47 H 6.795274 4.715258 3.510882 2.171454 1.092338 48 H 5.800469 4.242326 2.824930 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734817 6.613606 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034752 2.503540 3.719555 1.400270 22 C 5.972901 4.411614 3.775450 2.453540 2.420886 23 C 6.316403 5.202676 4.266711 1.435407 2.792118 24 C 5.538519 4.939373 3.764810 2.453731 2.421042 25 C 4.155920 3.756647 2.486863 3.720023 1.399888 26 C 3.866644 6.243108 5.748416 10.258336 6.749358 27 C 4.882140 7.240730 6.554652 10.497530 7.363630 28 C 6.137805 8.534625 7.908692 11.833295 8.745132 29 C 6.585763 8.991467 8.551211 12.879049 9.539001 30 C 5.874262 8.214328 7.955353 12.693654 9.079830 31 C 4.527887 6.848515 6.598279 11.451048 7.747308 32 H 6.813602 8.023886 7.121881 8.900350 7.202510 33 H 5.697545 7.608545 7.193673 11.236442 8.050537 34 H 2.451998 4.194239 3.174509 7.071613 3.771581 35 H 2.120065 4.267412 4.329159 9.789927 5.699101 36 H 3.489656 1.079784 2.208826 6.611450 2.940127 37 H 4.822882 2.753565 2.729252 4.584708 2.161175 38 H 6.859451 5.077059 4.648564 2.675475 3.403656 39 H 6.179951 5.875692 4.633374 2.675765 3.404001 40 H 3.778789 4.023065 2.686563 4.593498 2.150984 41 H 4.904010 7.143184 6.283069 9.739456 6.904966 42 H 7.650935 10.059268 9.629038 13.897655 10.610880 43 H 6.517918 8.773547 8.655007 13.585557 9.854570 44 H 3.355884 5.095261 4.950988 9.787807 6.059350 45 H 2.579884 3.931258 3.509413 8.029935 4.423668 46 H 2.771803 4.805599 4.202189 8.590255 5.102636 47 H 2.697383 4.501013 4.416682 9.468507 5.611682 48 H 3.440367 5.716450 5.412403 10.249454 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042170 8.997694 7.904407 6.702311 27 C 8.678484 9.580642 9.337008 8.131209 7.056160 28 C 10.061681 10.963920 10.697462 9.471494 8.420883 29 C 10.818123 11.820054 11.680444 10.509913 9.377790 30 C 10.293785 11.396287 11.419281 10.342848 9.121063 31 C 8.937345 10.064304 10.147522 9.121750 7.867539 32 H 7.961067 8.395024 8.119293 7.370238 6.881614 33 H 9.047381 10.006070 10.068954 9.184636 8.136961 34 H 5.091057 5.977838 5.817873 4.708880 3.526326 35 H 6.793408 8.061475 8.385651 7.534652 6.162430 36 H 2.942681 4.262043 5.272454 5.281620 4.281391 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238491 9.025714 8.650151 7.391616 6.418416 42 H 11.896111 12.886888 12.719256 11.529070 10.418885 43 H 11.021553 12.176230 12.282559 11.252440 9.997907 44 H 6.996623 8.149004 8.469392 7.717606 6.493437 45 H 5.341912 6.429279 6.724757 6.024498 4.851861 46 H 6.461389 7.448547 7.318889 6.159249 4.927764 47 H 6.817022 7.974635 8.117509 7.145051 5.828655 48 H 7.844010 8.946134 8.937895 7.824505 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558317 5.490880 6.267545 7.034666 7.088455 33 H 3.051015 3.546380 3.921128 3.901390 3.445892 34 H 3.196725 3.609195 4.993514 5.876998 5.634875 35 H 2.758594 4.040301 4.998831 5.055945 4.099690 36 H 7.296768 8.315931 9.604802 10.031294 9.209685 37 H 8.304478 9.118015 10.486862 11.128949 10.480278 38 H 10.013487 10.596778 11.980947 12.806965 12.337481 39 H 8.131387 8.173731 9.460922 10.592120 10.566691 40 H 5.897936 6.136989 7.479952 8.485722 8.320000 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753124 3.993508 4.929156 4.988490 4.059702 45 H 3.461371 4.469045 5.689995 6.121751 5.431182 46 H 3.332409 3.678416 4.770502 5.475873 5.248012 47 H 4.010073 4.742950 5.666559 5.989663 5.425134 48 H 2.668702 3.205930 3.956555 4.270628 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397908 0.000000 33 H 2.983416 4.162813 0.000000 34 H 4.434692 5.028136 4.942305 0.000000 35 H 2.824040 7.125557 4.716773 3.490235 0.000000 36 H 7.846203 8.838190 8.537137 5.234513 5.212473 37 H 9.101641 8.418723 9.218582 5.621524 6.806367 38 H 10.990844 9.141586 10.837574 6.998550 8.928211 39 H 9.422101 7.418090 9.465263 4.995662 8.072100 40 H 7.124515 6.528391 7.565182 2.751916 5.623882 41 H 3.367036 5.153504 4.130116 3.169734 4.522765 42 H 3.386796 7.792795 4.663363 6.930433 6.063203 43 H 2.135623 7.880891 3.960696 6.556435 4.572401 44 H 2.822185 5.161157 2.695120 3.633991 2.562058 45 H 4.114054 4.606113 3.796235 2.540247 3.070574 46 H 4.258790 7.390706 6.181473 2.647033 3.061418 47 H 4.432381 8.586985 6.758027 3.887963 2.512298 48 H 3.076400 7.832974 5.641121 3.742165 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726898 2.457287 0.000000 39 H 6.291961 4.957422 4.303632 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789519 10.064161 7.331659 5.454557 42 H 11.095217 12.212016 13.878312 11.570492 9.507105 43 H 9.719874 11.124369 13.085672 11.528658 9.238338 44 H 5.985298 6.999986 8.945134 8.242366 6.076058 45 H 4.836725 5.447665 7.241224 6.599036 4.561721 46 H 5.816459 6.898893 8.475460 6.380480 4.040440 47 H 5.392989 7.007421 8.908417 7.556033 5.157843 48 H 6.714276 8.125771 9.936614 8.085477 5.700018 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476348 5.985461 4.539461 0.000000 45 H 4.538397 7.176924 6.087834 1.771894 0.000000 46 H 3.518077 6.435697 6.082400 4.762035 4.411709 47 H 4.911871 6.909057 6.005494 4.906292 4.853285 48 H 3.564020 5.171812 4.573263 4.423883 4.756481 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318854 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662967183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238399842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000200 -0.000014 -0.000013 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3429 1990. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000263 0.000001948 0.000001323 2 9 0.000000378 0.000001895 0.000001346 3 9 -0.000001648 -0.000000628 -0.000000698 4 8 -0.000000595 -0.000000289 -0.000000184 5 7 0.000001546 -0.000000509 0.000000104 6 7 0.000001708 -0.000001209 -0.000000308 7 7 0.000002221 -0.000001543 -0.000000311 8 7 -0.000000292 0.000000340 0.000000078 9 7 -0.000000147 -0.000003025 -0.000002077 10 6 0.000002116 -0.000001690 -0.000000619 11 6 0.000001673 -0.000000443 -0.000000335 12 6 0.000001174 0.000000414 0.000000385 13 6 -0.000000112 0.000000240 0.000000169 14 6 -0.000000554 0.000001279 0.000000654 15 6 -0.000001692 0.000001397 0.000000495 16 6 -0.000000451 0.000001254 0.000000413 17 6 0.000000173 0.000001234 0.000000903 18 6 -0.000000112 0.000000555 0.000000491 19 6 -0.000000108 -0.000002485 -0.000001518 20 6 0.000000010 -0.000000262 -0.000000225 21 6 0.000000469 -0.000000360 -0.000000098 22 6 0.000000635 -0.000001103 -0.000000507 23 6 0.000000016 -0.000001781 -0.000001003 24 6 -0.000000574 -0.000001734 -0.000001091 25 6 -0.000000637 -0.000000918 -0.000000757 26 6 -0.000000421 0.000000586 0.000000187 27 6 -0.000000913 -0.000000036 -0.000000257 28 6 -0.000001101 0.000000075 -0.000000337 29 6 -0.000000819 0.000000610 0.000000296 30 6 -0.000000292 0.000001391 0.000000779 31 6 -0.000000054 0.000001224 0.000000670 32 1 0.000002313 -0.000002490 -0.000001046 33 1 0.000001743 -0.000000038 0.000000360 34 1 -0.000000470 -0.000000323 -0.000000324 35 1 -0.000000214 0.000001805 0.000001057 36 1 0.000000463 0.000001496 0.000000995 37 1 0.000000964 0.000000144 0.000000268 38 1 0.000000964 -0.000001124 -0.000000561 39 1 -0.000001076 -0.000002200 -0.000001572 40 1 -0.000001051 -0.000000951 -0.000000825 41 1 -0.000001120 -0.000000672 -0.000000641 42 1 -0.000001016 0.000000736 0.000000283 43 1 -0.000000076 0.000001893 0.000001195 44 1 0.000001426 0.000000875 0.000000875 45 1 0.000001328 0.000000214 0.000000479 46 1 -0.000002029 0.000000716 0.000000071 47 1 -0.000002053 0.000001936 0.000000779 48 1 -0.000001954 0.000001555 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000251 RMS 0.000000067 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -1.10D-09 DEPred=-1.14D-09 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00051 0.00224 0.00398 0.00419 Eigenvalues --- 0.00616 0.00654 0.00957 0.01218 0.01270 Eigenvalues --- 0.01517 0.01728 0.01844 0.01901 0.01979 Eigenvalues --- 0.02030 0.02107 0.02150 0.02159 0.02191 Eigenvalues --- 0.02201 0.02220 0.02241 0.02247 0.02257 Eigenvalues --- 0.02282 0.02294 0.02363 0.02406 0.02457 Eigenvalues --- 0.02542 0.02939 0.03204 0.03335 0.04131 Eigenvalues --- 0.04597 0.04893 0.05152 0.05326 0.05579 Eigenvalues --- 0.05597 0.05722 0.06173 0.06279 0.06876 Eigenvalues --- 0.07180 0.08002 0.08412 0.09274 0.10796 Eigenvalues --- 0.12306 0.12882 0.14125 0.14820 0.15148 Eigenvalues --- 0.15504 0.15872 0.15950 0.15977 0.16004 Eigenvalues --- 0.16011 0.16035 0.16131 0.16303 0.17562 Eigenvalues --- 0.18196 0.19426 0.19571 0.19810 0.20825 Eigenvalues --- 0.21729 0.22102 0.22521 0.22710 0.23367 Eigenvalues --- 0.23566 0.24232 0.24444 0.24661 0.24845 Eigenvalues --- 0.24990 0.25187 0.25525 0.26044 0.27028 Eigenvalues --- 0.27943 0.29066 0.29575 0.30449 0.31110 Eigenvalues --- 0.32105 0.32819 0.33458 0.34044 0.34477 Eigenvalues --- 0.34550 0.34595 0.34916 0.34996 0.35288 Eigenvalues --- 0.35442 0.35504 0.35554 0.35589 0.35595 Eigenvalues --- 0.35739 0.35950 0.36153 0.36355 0.37166 Eigenvalues --- 0.37388 0.39292 0.40178 0.40635 0.42096 Eigenvalues --- 0.43033 0.43470 0.43816 0.44362 0.45335 Eigenvalues --- 0.46151 0.46675 0.47220 0.47771 0.48050 Eigenvalues --- 0.48428 0.48730 0.48878 0.50602 0.51496 Eigenvalues --- 0.51757 0.52661 0.53780 0.56585 0.60277 Eigenvalues --- 0.61061 0.66447 1.26061 Eigenvalue 1 is 9.61D-07 Eigenvector: D75 D76 D13 D12 D35 1 -0.24440 -0.23931 0.21856 0.20998 -0.20454 D65 D9 D33 D19 D32 1 0.20397 -0.20152 -0.19153 -0.18716 -0.18354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-3.45132696D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47629 0.00624 -0.00072 0.45533 0.06286 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.339867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927930 6.677696 2 9 0 -2.006187 10.812501 2.835516 3 9 0 2.413195 9.468337 0.000861 4 8 0 1.073033 8.393390 4.472325 5 7 0 1.116859 11.170584 5.083972 6 7 0 2.152651 10.907549 5.912746 7 7 0 2.697519 12.553332 4.460981 8 7 0 -0.511489 7.358091 6.486381 9 7 0 3.789981 4.281134 11.977998 10 6 0 3.071308 11.761283 5.500697 11 6 0 1.461821 12.147100 4.227201 12 6 0 -0.104896 10.396315 5.145678 13 6 0 -0.064355 9.169081 4.193962 14 6 0 -1.365207 8.319710 4.372529 15 6 0 -1.374006 7.104565 3.433827 16 6 0 -1.499536 7.859486 5.800696 17 6 0 -2.209278 7.235617 8.040809 18 6 0 -0.891014 7.006893 7.765469 19 6 0 2.997865 4.743498 11.268003 20 6 0 0.109590 6.428522 8.681395 21 6 0 -0.108404 6.397937 10.064254 22 6 0 0.832841 5.842962 10.916282 23 6 0 2.017446 5.315472 10.389356 24 6 0 2.251136 5.348201 9.010231 25 6 0 1.300411 5.902007 8.167182 26 6 0 0.063030 9.652205 2.751846 27 6 0 1.188632 9.324940 1.997869 28 6 0 1.314203 9.798916 0.702252 29 6 0 0.354156 10.599527 0.106113 30 6 0 -0.774462 10.932147 0.846910 31 6 0 -0.898445 10.457606 2.141430 32 1 0 4.042951 11.818928 5.970616 33 1 0 0.791032 12.526733 3.470006 34 1 0 0.903509 7.945448 5.320822 35 1 0 -2.219671 8.957447 4.136196 36 1 0 -2.757821 7.022042 8.946026 37 1 0 -1.011523 6.825038 10.485988 38 1 0 0.658264 5.824769 11.985833 39 1 0 3.169731 4.939588 8.604972 40 1 0 1.475125 5.923608 7.098010 41 1 0 1.961702 8.704713 2.431018 42 1 0 0.486816 10.952851 -0.909171 43 1 0 -1.557592 11.555463 0.432301 44 1 0 -0.946570 11.044991 4.901395 45 1 0 -0.209748 10.061724 6.178065 46 1 0 -0.495090 6.482280 3.614995 47 1 0 -2.270833 6.503535 3.600156 48 1 0 -1.365160 7.427012 2.390267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904760 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648873 4.244153 4.790149 0.000000 5 N 5.472182 3.864866 5.515084 2.844089 0.000000 6 N 5.994984 5.174390 6.090123 3.092148 1.352375 7 N 7.660867 5.272332 5.430534 4.465893 2.190570 8 N 2.553166 5.243652 7.420841 2.763870 4.376456 9 N 9.348776 12.642756 13.124573 8.979286 10.106320 10 C 7.270102 5.812429 5.994907 4.048871 2.083856 11 C 6.606871 3.968000 5.093411 3.781743 1.344112 12 C 4.096400 3.020756 5.802678 2.419221 1.447752 13 C 4.035553 2.883906 4.879539 1.404576 2.488654 14 C 2.848970 2.997877 5.891277 2.441394 3.846334 15 C 3.717714 3.808729 5.631657 2.954243 5.045780 16 C 1.733180 4.215363 7.178854 2.944102 4.280489 17 C 1.717968 6.319052 9.539028 4.984785 5.940542 18 C 2.539573 6.326982 8.790088 4.077335 5.343997 19 C 8.191497 11.531702 12.231697 7.950341 9.115254 20 C 3.986025 7.607239 9.481494 4.743965 6.036820 21 C 4.704242 8.680126 10.819320 6.053701 7.005900 22 C 6.078560 9.902281 11.609792 6.934476 7.904433 23 C 6.760532 10.171895 11.194808 6.736227 7.952389 24 C 6.292496 9.279573 9.908104 5.590500 7.113525 25 C 4.975474 7.967007 8.980300 4.462136 6.107191 26 C 5.265364 2.373805 3.622844 2.358976 2.975709 27 C 6.429426 3.622342 2.346947 2.646522 3.596608 28 C 7.599839 4.074698 1.344996 4.030771 4.595639 29 C 7.843841 3.614723 2.351662 4.944455 5.068225 30 C 6.924218 2.342225 3.608281 4.796056 4.646142 31 C 5.600327 1.354548 4.065421 3.685212 3.637079 32 H 8.071112 6.887222 6.619619 4.774893 3.125461 33 H 6.764341 3.341497 4.901037 4.262475 2.133117 34 H 4.125932 4.781534 5.735880 0.974340 3.240852 35 H 2.849034 2.275646 6.231007 3.357536 4.114449 36 H 2.453816 7.229859 10.617897 6.047317 6.865785 37 H 4.432297 8.684407 11.342557 6.555093 7.252279 38 H 6.777205 10.756629 12.648910 7.951268 8.742068 39 H 7.114945 9.724600 9.752570 5.779590 7.445605 40 H 4.914988 7.361363 7.988404 3.627082 5.631649 41 H 6.571577 4.511156 2.587011 2.248019 3.719200 42 H 8.878009 4.500828 2.596705 5.987904 6.030102 43 H 7.363697 2.555127 4.506593 5.765473 5.379485 44 H 4.130221 2.333387 6.147283 3.360638 2.075294 45 H 3.542396 3.868267 6.737194 2.708951 2.046093 46 H 4.208210 4.652077 5.516939 2.616556 5.170732 47 H 3.467206 4.384279 6.609470 3.938741 5.954790 48 H 4.613292 3.474291 4.914492 3.348677 5.237442 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474969 6.433545 0.000000 9 N 9.131128 11.230684 7.624183 0.000000 10 C 1.320067 1.359437 5.761606 9.920914 0.000000 11 C 2.203360 1.321600 5.650880 11.285770 2.088324 12 C 2.438498 3.602091 3.345685 9.962234 3.475262 13 C 3.300243 4.376346 2.955469 9.966902 4.273108 14 C 4.630821 5.868315 2.474251 10.036395 5.727116 15 C 5.748481 6.879057 3.182185 10.375037 6.761493 16 C 4.758331 6.437569 1.302996 8.884968 6.017195 17 C 6.085898 8.072789 2.305154 7.760254 7.403946 18 C 5.283143 7.386488 1.379654 6.861988 6.590403 19 C 8.209061 10.364326 6.481942 1.159880 9.083860 20 C 5.648114 7.875441 2.463316 5.387406 6.879459 21 C 6.533298 8.784006 3.726331 4.831219 7.726713 22 C 7.240670 9.496157 4.871022 3.508736 8.328614 23 C 7.164470 9.380551 5.079471 2.595287 8.158314 24 C 6.364783 8.532810 4.247538 3.509176 7.356435 25 C 5.555560 7.741315 2.868493 4.831926 6.676626 26 C 3.991703 4.275302 4.420382 11.307539 4.588478 27 C 4.331310 4.331994 5.187065 11.480852 4.663694 28 C 5.392709 4.860907 6.538114 12.795227 5.473882 29 C 6.086580 5.317291 7.208611 13.880513 6.150946 30 C 5.850751 5.267295 6.681815 13.746680 6.093861 31 C 4.871802 4.764802 5.351199 12.525502 5.361268 32 H 2.099333 2.151403 6.395937 9.642146 1.080850 33 H 3.231524 2.148822 6.124536 12.221683 3.147901 34 H 3.268756 5.019003 1.925029 8.128770 4.392300 35 H 5.106489 6.100380 3.316504 10.930585 6.141484 36 H 6.957778 8.970593 3.347953 7.718752 8.264953 37 H 6.898799 9.103354 4.065838 5.634890 8.117213 38 H 8.059171 10.298327 5.827811 3.491492 9.117125 39 H 6.625638 8.681287 4.887634 3.492217 7.495447 40 H 5.167548 7.238882 2.525563 5.645402 6.259206 41 H 4.124485 4.412940 4.937209 10.679676 4.471776 42 H 7.022508 6.023893 8.283303 14.882938 6.958418 43 H 6.649885 5.944070 7.440708 14.656586 6.867148 44 H 3.262957 3.968431 4.036670 10.874879 4.124995 45 H 2.523240 4.196271 2.737834 9.113302 3.756681 46 H 5.645635 6.911303 3.002028 9.651253 6.644015 47 H 6.656623 7.875633 3.486525 10.576425 7.732687 48 H 6.074289 6.860931 4.184693 11.331223 6.938511 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346478 1.553548 0.000000 14 C 4.760475 2.549202 1.563820 0.000000 15 C 5.839393 3.921313 2.560315 1.535518 0.000000 16 C 5.443267 2.968093 2.521185 1.506490 2.487515 17 C 7.221027 4.774958 4.810115 3.917140 4.683923 18 C 6.669101 4.355396 4.256065 3.668841 4.359581 19 C 10.331778 8.891813 8.888477 8.909167 9.276972 20 C 7.373636 5.318899 5.260986 4.931323 5.495004 21 C 8.342042 6.338725 6.491648 6.137466 6.787019 22 C 9.213119 7.410280 7.553649 7.333921 7.902465 23 C 9.216942 7.603648 7.587299 7.527948 7.942430 24 C 8.350175 6.780053 6.569404 6.589088 6.879154 25 C 7.385844 5.594925 5.321920 5.229742 5.568061 26 C 3.218352 2.512435 1.526216 2.538113 3.003438 27 C 3.606819 3.567879 2.533198 3.629268 3.682275 28 C 4.238046 4.702634 3.806463 4.778936 4.684816 29 C 4.539303 5.064508 4.351074 5.133818 5.125913 30 C 4.231246 4.383473 3.849079 4.427617 4.658537 31 C 3.574309 3.107890 2.562985 3.125103 3.624821 32 H 3.132000 4.461949 5.200784 6.636760 7.616032 33 H 1.080474 2.854688 3.539721 4.812791 5.838544 34 H 4.377396 2.655994 1.924539 2.487249 3.074884 35 H 4.871915 2.749849 2.166452 1.092095 2.154447 36 H 8.144870 5.732921 5.869127 4.953806 5.683845 37 H 8.579871 6.488059 6.780948 6.303453 7.067001 38 H 10.040615 8.262517 8.509986 8.263266 8.882839 39 H 8.604072 7.243326 6.914111 7.064309 7.216191 40 H 6.853727 5.129637 4.619154 4.608366 4.789410 41 H 3.914867 3.808113 2.725530 3.871178 3.833151 42 H 5.362760 6.109096 5.433930 6.185449 6.093734 43 H 4.885505 5.066544 4.698369 5.102206 5.371531 44 H 2.733044 1.090353 2.190389 2.807510 4.226513 45 H 3.308898 1.090307 2.180508 2.762184 4.198944 46 H 6.024490 4.220772 2.782020 2.169588 1.092042 47 H 6.795272 4.715259 3.510881 2.171454 1.092338 48 H 5.800464 4.242324 2.824927 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734820 6.613606 5.702112 0.000000 20 C 3.596578 2.537500 1.474667 4.227526 0.000000 21 C 4.716916 3.034750 2.503540 3.719555 1.400270 22 C 5.972903 4.411612 3.775451 2.453540 2.420887 23 C 6.316405 5.202676 4.266712 1.435408 2.792119 24 C 5.538521 4.939374 3.764811 2.453732 2.421042 25 C 4.155921 3.756648 2.486863 3.720025 1.399888 26 C 3.866644 6.243109 5.748417 10.258342 6.749359 27 C 4.882140 7.240731 6.554653 10.497538 7.363632 28 C 6.137805 8.534626 7.908693 11.833303 8.745134 29 C 6.585763 8.991468 8.551211 12.879055 9.539002 30 C 5.874263 8.214329 7.955354 12.693659 9.079831 31 C 4.527888 6.848516 6.598280 11.451052 7.747309 32 H 6.813606 8.023890 7.121882 8.900349 7.202509 33 H 5.697544 7.608548 7.193672 11.236441 8.050535 34 H 2.451998 4.194238 3.174508 7.071617 3.771581 35 H 2.120065 4.267413 4.329159 9.789930 5.699102 36 H 3.489656 1.079783 2.208826 6.611449 2.940126 37 H 4.822883 2.753560 2.729252 4.584708 2.161175 38 H 6.859454 5.077058 4.648565 2.675474 3.403656 39 H 6.179953 5.875694 4.633375 2.675766 3.404002 40 H 3.778790 4.023067 2.686563 4.593499 2.150984 41 H 4.904009 7.143184 6.283069 9.739464 6.904968 42 H 7.650936 10.059269 9.629039 13.897661 10.610882 43 H 6.517920 8.773548 8.655008 13.585561 9.854571 44 H 3.355884 5.095261 4.950984 9.787802 6.059345 45 H 2.579887 3.931262 3.509412 8.029930 4.423663 46 H 2.771804 4.805599 4.202191 8.590263 5.102640 47 H 2.697384 4.501014 4.416685 9.468515 5.611687 48 H 3.440366 5.716449 5.412404 10.249460 6.538361 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005682 9.042176 8.997697 7.904406 6.702310 27 C 8.678491 9.580649 9.337013 8.131210 7.056159 28 C 10.061687 10.963927 10.697467 9.471495 8.420883 29 C 10.818128 11.820060 11.680448 10.509914 9.377790 30 C 10.293790 11.396292 11.419284 10.342848 9.121062 31 C 8.937349 10.064309 10.147524 9.121749 7.867537 32 H 7.961078 8.395033 8.119290 7.370222 6.881598 33 H 9.047388 10.006076 10.068952 9.184624 8.136948 34 H 5.091061 5.977843 5.817875 4.708878 3.526322 35 H 6.793410 8.061477 8.385652 7.534653 6.162430 36 H 2.942677 4.262040 5.272453 5.281621 4.281393 37 H 1.084389 2.133378 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083568 41 H 8.238498 9.025722 8.650157 7.391616 6.418415 42 H 11.896116 12.886894 12.719261 11.529071 10.418884 43 H 11.021557 12.176234 12.282562 11.252439 9.997906 44 H 6.996624 8.149004 8.469386 7.717595 6.493426 45 H 5.341916 6.429280 6.724751 6.024485 4.851847 46 H 6.461391 7.448551 7.318896 6.159258 4.927772 47 H 6.817023 7.974638 8.117516 7.145062 5.828666 48 H 7.844011 8.946136 8.937900 7.824512 6.542450 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558322 5.490886 6.267550 7.034668 7.088456 33 H 3.051008 3.546372 3.921117 3.901379 3.445882 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758594 4.040300 4.998831 5.055945 4.099691 36 H 7.296768 8.315931 9.604803 10.031295 9.209686 37 H 8.304486 9.118023 10.486870 11.128956 10.480284 38 H 10.013495 10.596788 11.980957 12.806974 12.337488 39 H 8.131385 8.173730 9.460921 10.592119 10.566690 40 H 5.897930 6.136983 7.479948 8.485719 8.319997 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753127 3.993510 4.929158 4.988493 4.059705 45 H 3.461371 4.469044 5.689994 6.121750 5.431183 46 H 3.332409 3.678414 4.770502 5.475875 5.248015 47 H 4.010072 4.742947 5.666558 5.989663 5.425136 48 H 2.668698 3.205925 3.956553 4.270628 3.875157 31 32 33 34 35 31 C 0.000000 32 H 6.397910 0.000000 33 H 2.983409 4.162814 0.000000 34 H 4.434694 5.028138 4.942301 0.000000 35 H 2.824041 7.125560 4.716772 3.490235 0.000000 36 H 7.846204 8.838195 8.537141 5.234513 5.212473 37 H 9.101647 8.418743 9.218597 5.621531 6.806369 38 H 10.990851 9.141603 10.837586 6.998557 8.928214 39 H 9.422099 7.418063 9.465244 4.995658 8.072101 40 H 7.124511 6.528365 7.565161 2.751905 5.623882 41 H 3.367036 5.153512 4.130109 3.169736 4.522763 42 H 3.386796 7.792795 4.663351 6.930434 6.063204 43 H 2.135623 7.880890 3.960688 6.556436 4.572403 44 H 2.822188 5.161156 2.695124 3.633989 2.562061 45 H 4.114055 4.606110 3.796237 2.540242 3.070578 46 H 4.258792 7.390709 6.181468 2.647033 3.061419 47 H 4.432382 8.586988 6.758023 3.887963 2.512299 48 H 3.076401 7.832975 5.641112 3.742164 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726894 2.457288 0.000000 39 H 6.291964 4.957422 4.303631 0.000000 40 H 4.747584 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789527 10.064171 7.331658 5.454550 42 H 11.095218 12.212023 13.878320 11.570492 9.507102 43 H 9.719875 11.124375 13.085678 11.528657 9.238335 44 H 5.985298 6.999993 8.945137 8.242352 6.076042 45 H 4.836730 5.447677 7.241230 6.599018 4.561699 46 H 5.816459 6.898893 8.475463 6.380492 4.040452 47 H 5.392990 7.007418 8.908418 7.556047 5.157858 48 H 6.714275 8.125770 9.936616 8.085486 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476350 5.985463 4.539463 0.000000 45 H 4.538395 7.176923 6.087835 1.771894 0.000000 46 H 3.518073 6.435700 6.082404 4.762037 4.411708 47 H 4.911866 6.909058 6.005497 4.906294 4.853288 48 H 3.564013 5.171813 4.573266 4.423884 4.756480 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318856 0.0729694 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661999061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237431630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000006 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3651 3547. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2840 1742. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000079 0.000001972 0.000001305 2 9 0.000000422 0.000001823 0.000001298 3 9 -0.000001634 -0.000000636 -0.000000744 4 8 -0.000000389 -0.000000428 -0.000000592 5 7 0.000001450 -0.000000658 0.000000156 6 7 0.000001599 -0.000001102 -0.000000332 7 7 0.000002257 -0.000001340 -0.000000421 8 7 -0.000000314 0.000000301 0.000000189 9 7 -0.000000159 -0.000002947 -0.000002146 10 6 0.000001972 -0.000001787 -0.000000796 11 6 0.000001767 -0.000000627 0.000000113 12 6 0.000001308 0.000000437 0.000000385 13 6 0.000000006 0.000000387 0.000000508 14 6 -0.000000389 0.000001263 0.000000564 15 6 -0.000001761 0.000001347 0.000000494 16 6 -0.000000310 0.000001278 0.000000644 17 6 0.000000326 0.000001237 0.000000807 18 6 -0.000000174 0.000000510 0.000000583 19 6 -0.000000092 -0.000002507 -0.000001580 20 6 -0.000000036 -0.000000253 -0.000000287 21 6 0.000000577 -0.000000360 0.000000095 22 6 0.000000459 -0.000000958 -0.000000724 23 6 0.000000095 -0.000001890 -0.000001089 24 6 -0.000000719 -0.000001736 -0.000001046 25 6 -0.000000483 -0.000001052 -0.000000712 26 6 -0.000000241 0.000000498 0.000000320 27 6 -0.000000856 -0.000000127 -0.000000103 28 6 -0.000001100 0.000000007 -0.000000269 29 6 -0.000000770 0.000000681 0.000000192 30 6 -0.000000372 0.000001301 0.000000896 31 6 -0.000000141 0.000001327 0.000000753 32 1 0.000002317 -0.000002483 -0.000001088 33 1 0.000001801 0.000000025 0.000000277 34 1 -0.000000561 -0.000000242 -0.000000403 35 1 -0.000000269 0.000001808 0.000001060 36 1 0.000000411 0.000001479 0.000001021 37 1 0.000000933 0.000000245 0.000000351 38 1 0.000000880 -0.000001015 -0.000000477 39 1 -0.000001055 -0.000002281 -0.000001664 40 1 -0.000000985 -0.000000977 -0.000000888 41 1 -0.000001143 -0.000000597 -0.000000672 42 1 -0.000001015 0.000000743 0.000000247 43 1 -0.000000108 0.000001895 0.000001185 44 1 0.000001262 0.000000978 0.000000766 45 1 0.000001263 0.000000223 0.000000426 46 1 -0.000002088 0.000000831 0.000000089 47 1 -0.000002083 0.000001920 0.000000816 48 1 -0.000001937 0.000001486 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002947 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000326 RMS 0.000000091 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 6.23D-11 DEPred=-7.34D-12 R=-8.49D+00 Trust test=-8.49D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00145 0.00243 0.00338 0.00561 Eigenvalues --- 0.00700 0.00839 0.01079 0.01258 0.01446 Eigenvalues --- 0.01706 0.01841 0.01882 0.01970 0.02068 Eigenvalues --- 0.02104 0.02151 0.02154 0.02190 0.02202 Eigenvalues --- 0.02211 0.02231 0.02241 0.02255 0.02272 Eigenvalues --- 0.02303 0.02323 0.02446 0.02467 0.02584 Eigenvalues --- 0.02663 0.03034 0.03566 0.03651 0.04277 Eigenvalues --- 0.04625 0.05023 0.05118 0.05479 0.05593 Eigenvalues --- 0.05726 0.05868 0.06476 0.06666 0.06889 Eigenvalues --- 0.07525 0.08470 0.08543 0.09270 0.11641 Eigenvalues --- 0.13218 0.13757 0.14536 0.14848 0.15072 Eigenvalues --- 0.15653 0.15854 0.15950 0.15979 0.16004 Eigenvalues --- 0.16019 0.16063 0.16101 0.16273 0.17168 Eigenvalues --- 0.18945 0.19152 0.20090 0.20756 0.21384 Eigenvalues --- 0.21945 0.21998 0.22531 0.22618 0.23389 Eigenvalues --- 0.23610 0.23933 0.24350 0.24707 0.24895 Eigenvalues --- 0.24962 0.25475 0.26262 0.26592 0.27146 Eigenvalues --- 0.28626 0.28940 0.29703 0.30482 0.31070 Eigenvalues --- 0.32028 0.32918 0.33680 0.34229 0.34486 Eigenvalues --- 0.34543 0.34564 0.34938 0.35056 0.35435 Eigenvalues --- 0.35502 0.35547 0.35568 0.35616 0.35691 Eigenvalues --- 0.35717 0.35938 0.36134 0.36354 0.37251 Eigenvalues --- 0.38024 0.39537 0.40366 0.40834 0.42044 Eigenvalues --- 0.43054 0.43430 0.43804 0.44766 0.45780 Eigenvalues --- 0.46159 0.46736 0.47067 0.47455 0.48011 Eigenvalues --- 0.48084 0.48793 0.49440 0.50614 0.51299 Eigenvalues --- 0.52600 0.52945 0.53878 0.56195 0.59867 Eigenvalues --- 0.60806 0.66392 1.27273 Eigenvalue 1 is 2.98D-06 Eigenvector: D31 D34 D50 D37 D32 1 -0.27120 -0.23485 -0.22509 -0.22151 -0.19900 D30 D7 D52 D35 D105 1 -0.18619 -0.17538 -0.16715 -0.16266 -0.16009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-5.11446763D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22786 0.52133 -0.00528 -0.00052 0.25662 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91344 A22 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2.04358 D51 -1.06622 0.00000 0.00000 -0.00001 0.00000 -1.06623 D52 -2.13094 0.00000 0.00000 -0.00001 0.00000 -2.13095 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00723 0.00000 0.00000 0.00001 0.00001 1.00724 D55 3.10364 0.00000 0.00000 0.00001 0.00001 3.10365 D56 -1.08913 0.00000 0.00000 0.00001 0.00001 -1.08913 D57 -1.13136 0.00000 0.00000 0.00001 0.00001 -1.13135 D58 0.96505 0.00000 0.00000 0.00001 0.00001 0.96506 D59 3.05546 0.00000 0.00000 0.00001 0.00001 3.05547 D60 3.08520 0.00000 0.00000 0.00001 0.00001 3.08521 D61 -1.10157 0.00000 0.00000 0.00001 0.00001 -1.10156 D62 0.98884 0.00000 0.00000 0.00000 0.00001 0.98885 D63 2.36967 0.00000 0.00000 0.00000 0.00000 2.36967 D64 -0.78758 0.00000 0.00000 -0.00001 -0.00001 -0.78758 D65 -1.76452 0.00000 0.00000 0.00000 0.00000 -1.76452 D66 1.36142 0.00000 0.00000 -0.00001 -0.00001 1.36141 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30964 D68 -2.84761 0.00000 0.00000 0.00000 -0.00001 -2.84761 D69 -0.01466 0.00000 0.00000 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0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00001 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 -0.00001 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 -0.00001 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.429153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927929 6.677692 2 9 0 -2.006199 10.812490 2.835507 3 9 0 2.413200 9.468354 0.000864 4 8 0 1.073028 8.393390 4.472324 5 7 0 1.116857 11.170574 5.083982 6 7 0 2.152639 10.907530 5.912765 7 7 0 2.697533 12.553310 4.461005 8 7 0 -0.511492 7.358089 6.486377 9 7 0 3.789998 4.281165 11.977993 10 6 0 3.071307 11.761257 5.500724 11 6 0 1.461833 12.147088 4.227215 12 6 0 -0.104902 10.396312 5.145677 13 6 0 -0.064360 9.169079 4.193958 14 6 0 -1.365211 8.319706 4.372524 15 6 0 -1.374004 7.104559 3.433824 16 6 0 -1.499539 7.859486 5.800692 17 6 0 -2.209282 7.235617 8.040804 18 6 0 -0.891018 7.006892 7.765466 19 6 0 2.997879 4.743523 11.267997 20 6 0 0.109588 6.428522 8.681391 21 6 0 -0.108395 6.397956 10.064252 22 6 0 0.832856 5.842990 10.916279 23 6 0 2.017455 5.315486 10.389351 24 6 0 2.251131 5.348193 9.010222 25 6 0 1.300400 5.901991 8.167174 26 6 0 0.063026 9.652206 2.751843 27 6 0 1.188631 9.324947 1.997869 28 6 0 1.314206 9.798927 0.702252 29 6 0 0.354157 10.599538 0.106113 30 6 0 -0.774464 10.932150 0.846908 31 6 0 -0.898451 10.457604 2.141425 32 1 0 4.042947 11.818894 5.970650 33 1 0 0.791051 12.526727 3.470015 34 1 0 0.903502 7.945453 5.320822 35 1 0 -2.219676 8.957442 4.136188 36 1 0 -2.757826 7.022040 8.946020 37 1 0 -1.011508 6.825066 10.485988 38 1 0 0.658289 5.824812 11.985833 39 1 0 3.169719 4.939569 8.604960 40 1 0 1.475103 5.923575 7.098000 41 1 0 1.961701 8.704721 2.431017 42 1 0 0.486820 10.952865 -0.909169 43 1 0 -1.557595 11.555465 0.432298 44 1 0 -0.946571 11.044993 4.901391 45 1 0 -0.209760 10.061716 6.178062 46 1 0 -0.495091 6.482272 3.615001 47 1 0 -2.270835 6.503531 3.600148 48 1 0 -1.365150 7.427006 2.390265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904756 0.000000 3 F 8.728044 5.419685 0.000000 4 O 4.648870 4.244154 4.790152 0.000000 5 N 5.472173 3.864886 5.515083 2.844081 0.000000 6 N 5.994965 5.174406 6.090130 3.092139 1.352375 7 N 7.660859 5.272361 5.430530 4.465879 2.190569 8 N 2.553166 5.243652 7.420844 2.763867 4.376446 9 N 9.348777 12.642750 13.124561 8.979275 10.106286 10 C 7.270085 5.812452 5.994912 4.048858 2.083855 11 C 6.606867 3.968028 5.093403 3.781732 1.344112 12 C 4.096396 3.020764 5.802675 2.419218 1.447751 13 C 4.035551 2.883908 4.879539 1.404576 2.488654 14 C 2.848969 2.997875 5.891281 2.441393 3.846334 15 C 3.717715 3.808727 5.631666 2.954240 5.045779 16 C 1.733179 4.215359 7.178857 2.944098 4.280480 17 C 1.717967 6.319049 9.539030 4.984782 5.940530 18 C 2.539572 6.326982 8.790091 4.077333 5.343985 19 C 8.191499 11.531697 12.231686 7.950331 9.115222 20 C 3.986025 7.607239 9.481495 4.743962 6.036804 21 C 4.704244 8.680122 10.819314 6.053691 7.005870 22 C 6.078563 9.902275 11.609782 6.934464 7.904398 23 C 6.760534 10.171892 11.194801 6.736218 7.952362 24 C 6.292495 9.279574 9.908104 5.590499 7.113513 25 C 4.975472 7.967011 8.980305 4.462139 6.107187 26 C 5.265363 2.373804 3.622845 2.358978 2.975714 27 C 6.429427 3.622342 2.346947 2.646524 3.596608 28 C 7.599841 4.074699 1.344996 4.030774 4.595641 29 C 7.843843 3.614723 2.351662 4.944457 5.068231 30 C 6.924219 2.342224 3.608282 4.796058 4.646153 31 C 5.600325 1.354548 4.065421 3.685213 3.637091 32 H 8.071091 6.887244 6.619626 4.774879 3.125460 33 H 6.764343 3.341529 4.901023 4.262465 2.133117 34 H 4.125927 4.781532 5.735884 0.974339 3.240837 35 H 2.849035 2.275642 6.231009 3.357535 4.114453 36 H 2.453814 7.229856 10.617899 6.047314 6.865774 37 H 4.432302 8.684400 11.342549 6.555081 7.252244 38 H 6.777209 10.756620 12.648896 7.951253 8.742025 39 H 7.114942 9.724603 9.752573 5.779592 7.445600 40 H 4.914983 7.361372 7.988417 3.627096 5.631661 41 H 6.571577 4.511156 2.587011 2.248022 3.719196 42 H 8.878011 4.500827 2.596705 5.987906 6.030108 43 H 7.363698 2.555127 4.506593 5.765475 5.379498 44 H 4.130224 2.333398 6.147277 3.360636 2.075294 45 H 3.542385 3.868272 6.737193 2.708948 2.046092 46 H 4.208207 4.652080 5.516958 2.616558 5.170732 47 H 3.467211 4.384271 6.609478 3.938740 5.954789 48 H 4.613295 3.474289 4.914496 3.348669 5.237440 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474947 6.433529 0.000000 9 N 9.131081 11.230626 7.624179 0.000000 10 C 1.320067 1.359438 5.761583 9.920852 0.000000 11 C 2.203361 1.321601 5.650871 11.285728 2.088324 12 C 2.438495 3.602091 3.345682 9.962219 3.475260 13 C 3.300241 4.376344 2.955470 9.966894 4.273105 14 C 4.630814 5.868315 2.474251 10.036391 5.727111 15 C 5.748473 6.879055 3.182182 10.375032 6.761486 16 C 4.758312 6.437558 1.302997 8.884966 6.017178 17 C 6.085873 8.072773 2.305154 7.760258 7.403921 18 C 5.283117 7.386469 1.379655 6.861988 6.590377 19 C 8.209015 10.364272 6.481938 1.159880 9.083800 20 C 5.648085 7.875414 2.463315 5.387406 6.879425 21 C 6.533251 8.783962 3.726329 4.831218 7.726660 22 C 7.240618 9.496104 4.871019 3.508734 8.328552 23 C 7.164429 9.380505 5.079468 2.595287 8.158261 24 C 6.364760 8.532782 4.247536 3.509176 7.356402 25 C 5.555546 7.741299 2.868493 4.831926 6.676605 26 C 3.991709 4.275309 4.420384 11.307530 4.588485 27 C 4.331315 4.331992 5.187067 11.480841 4.663697 28 C 5.392718 4.860909 6.538116 12.795216 5.473890 29 C 6.086591 5.317303 7.208614 13.880503 6.150961 30 C 5.850764 5.267316 6.681818 13.746671 6.093880 31 C 4.871815 4.764822 5.351200 12.525494 5.361284 32 H 2.099333 2.151403 6.395910 9.642069 1.080850 33 H 3.231524 2.148823 6.124531 12.221647 3.147903 34 H 3.268737 5.018982 1.925026 8.128763 4.392278 35 H 5.106487 6.100387 3.316506 10.930583 6.141485 36 H 6.957754 8.970577 3.347953 7.718759 8.264928 37 H 6.898747 9.103306 4.065835 5.634889 8.117155 38 H 8.059110 10.298264 5.827807 3.491490 9.117053 39 H 6.625626 8.681266 4.887632 3.492218 7.495425 40 H 5.167556 7.238885 2.525564 5.645403 6.259208 41 H 4.124486 4.412928 4.937211 10.679666 4.471771 42 H 7.022520 6.023906 8.283306 14.882927 6.958434 43 H 6.649900 5.944097 7.440711 14.656577 6.867170 44 H 3.262955 3.968432 4.036674 10.874867 4.124994 45 H 2.523235 4.196269 2.737828 9.113289 3.756677 46 H 5.645627 6.911301 3.002021 9.651243 6.644007 47 H 6.656615 7.875632 3.486528 10.576431 7.732680 48 H 6.074281 6.860930 4.184689 11.331213 6.938504 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346477 1.553548 0.000000 14 C 4.760478 2.549203 1.563820 0.000000 15 C 5.839395 3.921313 2.560315 1.535518 0.000000 16 C 5.443261 2.968087 2.521184 1.506489 2.487516 17 C 7.221018 4.774953 4.810114 3.917140 4.683922 18 C 6.669089 4.355393 4.256065 3.668841 4.359580 19 C 10.331739 8.891798 8.888469 8.909163 9.276967 20 C 7.373619 5.318894 5.260986 4.931322 5.495000 21 C 8.342010 6.338710 6.491642 6.137465 6.787019 22 C 9.213081 7.410262 7.553640 7.333918 7.902463 23 C 9.216909 7.603637 7.587293 7.527945 7.942425 24 C 8.350158 6.780052 6.569405 6.589087 6.879146 25 C 7.385836 5.594930 5.321925 5.229742 5.568053 26 C 3.218356 2.512436 1.526216 2.538114 3.003441 27 C 3.606814 3.567877 2.533198 3.629271 3.682281 28 C 4.238043 4.702633 3.806463 4.778940 4.684824 29 C 4.539310 5.064508 4.351074 5.133821 5.125922 30 C 4.231261 4.383475 3.849079 4.427620 4.658545 31 C 3.574327 3.107894 2.562985 3.125104 3.624825 32 H 3.132001 4.461947 5.200781 6.636753 7.616022 33 H 1.080474 2.854688 3.539720 4.812797 5.838551 34 H 4.377380 2.655987 1.924537 2.487246 3.074881 35 H 4.871923 2.749852 2.166452 1.092095 2.154448 36 H 8.144861 5.732916 5.869126 4.953805 5.683843 37 H 8.579836 6.488039 6.780939 6.303451 7.067003 38 H 10.040568 8.262494 8.509974 8.263263 8.882838 39 H 8.604061 7.243330 6.914114 7.064307 7.216180 40 H 6.853736 5.129654 4.619167 4.608367 4.789397 41 H 3.914854 3.808110 2.725530 3.871179 3.833154 42 H 5.362766 6.109095 5.433930 6.185453 6.093744 43 H 4.885525 5.066547 4.698369 5.102209 5.371539 44 H 2.733045 1.090353 2.190390 2.807516 4.226519 45 H 3.308898 1.090307 2.180507 2.762179 4.198938 46 H 6.024492 4.220773 2.782024 2.169589 1.092042 47 H 6.795274 4.715259 3.510881 2.171453 1.092338 48 H 5.800465 4.242323 2.824922 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734819 6.613610 5.702112 0.000000 20 C 3.596578 2.537501 1.474667 4.227526 0.000000 21 C 4.716916 3.034756 2.503541 3.719555 1.400269 22 C 5.972902 4.411618 3.775452 2.453539 2.420887 23 C 6.316405 5.202680 4.266712 1.435407 2.792119 24 C 5.538520 4.939375 3.764811 2.453733 2.421043 25 C 4.155922 3.756647 2.486863 3.720025 1.399888 26 C 3.866644 6.243108 5.748418 10.258334 6.749359 27 C 4.882141 7.240731 6.554655 10.497528 7.363633 28 C 6.137807 8.534628 7.908696 11.833293 8.745135 29 C 6.585765 8.991469 8.551214 12.879046 9.539003 30 C 5.874264 8.214330 7.955356 12.693651 9.079832 31 C 4.527886 6.848515 6.598281 11.451044 7.747309 32 H 6.813585 8.023860 7.121849 8.900277 7.202467 33 H 5.697543 7.608545 7.193666 11.236409 8.050524 34 H 2.451993 4.194234 3.174506 7.071610 3.771578 35 H 2.120066 4.267414 4.329162 9.789928 5.699103 36 H 3.489655 1.079783 2.208825 6.611457 2.940128 37 H 4.822883 2.753568 2.729252 4.584708 2.161174 38 H 6.859453 5.077065 4.648565 2.675473 3.403656 39 H 6.179952 5.875693 4.633375 2.675767 3.404002 40 H 3.778790 4.023062 2.686562 4.593500 2.150984 41 H 4.904010 7.143185 6.283071 9.739454 6.904968 42 H 7.650938 10.059271 9.629042 13.897652 10.610883 43 H 6.517921 8.773549 8.655011 13.585554 9.854572 44 H 3.355886 5.095262 4.950987 9.787792 6.059346 45 H 2.579875 3.931251 3.509404 8.029917 4.423657 46 H 2.771801 4.805593 4.202184 8.590253 5.102631 47 H 2.697388 4.501019 4.416689 9.468521 5.611690 48 H 3.440365 5.716449 5.412402 10.249451 6.538356 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005676 9.042167 8.997691 7.904407 6.702315 27 C 8.678484 9.580640 9.337007 8.131211 7.056164 28 C 10.061681 10.963917 10.697461 9.471496 8.420888 29 C 10.818122 11.820051 11.680442 10.509914 9.377794 30 C 10.293784 11.396284 11.419279 10.342848 9.121067 31 C 8.937343 10.064301 10.147519 9.121750 7.867541 32 H 7.961016 8.394960 8.119226 7.370181 6.881571 33 H 9.047364 10.006045 10.068925 9.184611 8.136944 34 H 5.091052 5.977833 5.817869 4.708879 3.526327 35 H 6.793410 8.061477 8.385652 7.534654 6.162432 36 H 2.942687 4.262051 5.272460 5.281622 4.281391 37 H 1.084389 2.133379 3.385674 3.873481 3.402041 38 H 2.146805 1.083858 2.157660 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395755 3.872755 3.390709 2.142400 1.083569 41 H 8.238491 9.025712 8.650150 7.391617 6.418420 42 H 11.896110 12.886885 12.719254 11.529071 10.418889 43 H 11.021553 12.176227 12.282557 11.252440 9.997911 44 H 6.996615 8.148992 8.469379 7.717598 6.493434 45 H 5.341899 6.429262 6.724741 6.024485 4.851852 46 H 6.461384 7.448543 7.318886 6.159244 4.927758 47 H 6.817033 7.974647 8.117521 7.145060 5.828662 48 H 7.844008 8.946132 8.937892 7.824500 6.542440 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825258 2.428923 1.384938 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558329 5.490891 6.267560 7.034685 7.088476 33 H 3.051010 3.546362 3.921109 3.901381 3.445897 34 H 3.196726 3.609200 4.993519 5.877001 5.634877 35 H 2.758593 4.040300 4.998833 5.055947 4.099692 36 H 7.296767 8.315932 9.604804 10.031296 9.209686 37 H 8.304477 9.118015 10.486862 11.128948 10.480277 38 H 10.013483 10.596775 11.980943 12.806961 12.337477 39 H 8.131388 8.173733 9.460924 10.592122 10.566693 40 H 5.897943 6.136997 7.479962 8.485731 8.320008 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162172 1.083382 44 H 2.753125 3.993506 4.929154 4.988488 4.059703 45 H 3.461371 4.469043 5.689993 6.121750 5.431183 46 H 3.332420 3.678429 4.770520 5.475892 5.248029 47 H 4.010072 4.742952 5.666564 5.989669 5.425138 48 H 2.668697 3.205925 3.956557 4.270635 3.875164 31 32 33 34 35 31 C 0.000000 32 H 6.397928 0.000000 33 H 2.983427 4.162815 0.000000 34 H 4.434693 5.028115 4.942288 0.000000 35 H 2.824040 7.125560 4.716785 3.490232 0.000000 36 H 7.846202 8.838164 8.537139 5.234508 5.212473 37 H 9.101639 8.418676 9.218570 5.621519 6.806369 38 H 10.990840 9.141518 10.837547 6.998544 8.928213 39 H 9.422102 7.418034 9.465236 4.995662 8.072101 40 H 7.124521 6.528362 7.565171 2.751923 5.623884 41 H 3.367036 5.153509 4.130093 3.169739 4.522763 42 H 3.386796 7.792814 4.663352 6.930436 6.063205 43 H 2.135624 7.880914 3.960709 6.556436 4.572404 44 H 2.822189 5.161155 2.695125 3.633984 2.562070 45 H 4.114056 4.606106 3.796237 2.540233 3.070576 46 H 4.258801 7.390697 6.181474 2.647034 3.061420 47 H 4.432381 8.586978 6.758029 3.887965 2.512296 48 H 3.076403 7.832966 5.641119 3.742157 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726908 2.457288 0.000000 39 H 6.291963 4.957421 4.303630 0.000000 40 H 4.747578 4.298184 4.956596 2.472028 0.000000 41 H 8.218919 8.789518 10.064157 7.331661 5.454565 42 H 11.095219 12.212015 13.878307 11.570494 9.507114 43 H 9.719875 11.124369 13.085668 11.528660 9.238346 44 H 5.985300 6.999980 8.945120 8.242358 6.076060 45 H 4.836721 5.447654 7.241206 6.599023 4.561717 46 H 5.816450 6.898889 8.475457 6.380475 4.040432 47 H 5.392992 7.007431 8.908431 7.556041 5.157846 48 H 6.714274 8.125770 9.936612 8.085470 5.700010 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476345 5.985458 4.539464 0.000000 45 H 4.538395 7.176922 6.087837 1.771895 0.000000 46 H 3.518086 6.435718 6.082418 4.762043 4.411703 47 H 4.911870 6.909064 6.005499 4.906300 4.853282 48 H 3.564009 5.171822 4.573275 4.423889 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668866671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244299354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 3661 3565. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3661 3565. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000236 0.000002323 0.000000964 2 9 0.000000593 0.000001979 0.000001487 3 9 -0.000001496 -0.000000688 -0.000000838 4 8 0.000000203 -0.000000292 -0.000001787 5 7 0.000000716 -0.000000826 0.000000019 6 7 0.000002141 -0.000001011 -0.000000381 7 7 0.000001878 -0.000001724 -0.000000073 8 7 -0.000001433 0.000001034 0.000000083 9 7 0.000000444 -0.000003251 -0.000001634 10 6 0.000002287 -0.000001210 -0.000001234 11 6 0.000002390 -0.000000640 0.000000338 12 6 0.000000833 0.000000451 0.000000287 13 6 -0.000000525 0.000000717 0.000000833 14 6 -0.000000123 0.000001971 0.000000464 15 6 -0.000002167 0.000001387 0.000000680 16 6 0.000000256 -0.000000150 0.000001381 17 6 0.000000234 0.000000980 0.000001141 18 6 0.000000565 0.000000483 -0.000000430 19 6 -0.000000777 -0.000002291 -0.000002154 20 6 -0.000000055 -0.000000265 -0.000000209 21 6 0.000000643 -0.000000438 0.000000221 22 6 0.000000277 -0.000001077 -0.000000758 23 6 0.000000111 -0.000001846 -0.000001510 24 6 -0.000000818 -0.000001618 -0.000000741 25 6 -0.000000402 -0.000000925 -0.000000823 26 6 0.000000430 0.000000042 0.000000347 27 6 -0.000000908 -0.000000115 -0.000000169 28 6 -0.000001643 0.000000183 -0.000000033 29 6 -0.000000339 0.000000475 0.000000102 30 6 -0.000000329 0.000001128 0.000001125 31 6 -0.000000521 0.000001693 0.000000492 32 1 0.000002173 -0.000002470 -0.000001094 33 1 0.000002000 -0.000000006 0.000000305 34 1 -0.000000429 -0.000000902 0.000000347 35 1 -0.000000155 0.000001578 0.000001168 36 1 0.000000361 0.000001493 0.000001403 37 1 0.000000840 0.000000284 0.000000393 38 1 0.000000757 -0.000001093 -0.000000404 39 1 -0.000000918 -0.000002224 -0.000001691 40 1 -0.000000863 -0.000000810 -0.000000770 41 1 -0.000001118 -0.000000563 -0.000000581 42 1 -0.000001033 0.000000752 0.000000235 43 1 -0.000000213 0.000001916 0.000001232 44 1 0.000001081 0.000000926 0.000000786 45 1 0.000001164 0.000000430 0.000000318 46 1 -0.000001979 0.000000885 0.000000070 47 1 -0.000002012 0.000001905 0.000000811 48 1 -0.000001888 0.000001421 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003251 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001154 RMS 0.000000241 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -1.00D-11 DEPred=-9.43D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00230 0.00258 0.00384 0.00577 Eigenvalues --- 0.00656 0.00684 0.00970 0.01228 0.01395 Eigenvalues --- 0.01707 0.01838 0.01880 0.01999 0.02079 Eigenvalues --- 0.02112 0.02144 0.02153 0.02190 0.02195 Eigenvalues --- 0.02204 0.02216 0.02241 0.02258 0.02284 Eigenvalues --- 0.02332 0.02362 0.02444 0.02476 0.02530 Eigenvalues --- 0.02634 0.02978 0.03424 0.03839 0.04716 Eigenvalues --- 0.04879 0.05053 0.05128 0.05439 0.05528 Eigenvalues --- 0.05655 0.05898 0.06159 0.06238 0.07016 Eigenvalues --- 0.08058 0.08404 0.08514 0.09204 0.11519 Eigenvalues --- 0.13041 0.13259 0.13703 0.14757 0.14970 Eigenvalues --- 0.15673 0.15815 0.15919 0.15989 0.15998 Eigenvalues --- 0.16008 0.16071 0.16111 0.16381 0.17355 Eigenvalues --- 0.17967 0.18897 0.19706 0.20288 0.20654 Eigenvalues --- 0.21876 0.21954 0.22306 0.22571 0.23258 Eigenvalues --- 0.23558 0.24034 0.24267 0.24514 0.24903 Eigenvalues --- 0.24999 0.25231 0.25391 0.26807 0.27908 Eigenvalues --- 0.28802 0.29121 0.29876 0.30377 0.31059 Eigenvalues --- 0.32048 0.32575 0.33006 0.33940 0.34471 Eigenvalues --- 0.34591 0.34605 0.34704 0.34983 0.35259 Eigenvalues --- 0.35421 0.35504 0.35559 0.35575 0.35664 Eigenvalues --- 0.35766 0.35916 0.35986 0.36247 0.37027 Eigenvalues --- 0.38163 0.39528 0.40051 0.41797 0.41980 Eigenvalues --- 0.42681 0.43314 0.43672 0.44839 0.45330 Eigenvalues --- 0.45749 0.46214 0.46934 0.47466 0.47867 Eigenvalues --- 0.48054 0.48684 0.49393 0.50441 0.51138 Eigenvalues --- 0.52449 0.53189 0.53787 0.55866 0.59988 Eigenvalues --- 0.60770 0.66112 1.27713 Eigenvalue 1 is 3.48D-05 Eigenvector: D16 D15 D101 D105 D34 1 -0.22357 -0.20671 -0.19992 0.19477 0.19061 D93 D37 D89 D106 D91 1 0.18077 0.17670 -0.17596 0.16645 -0.16451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-3.27105318D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.04769 -0.31363 1.44015 -0.04622 -0.03262 Iteration 1 RMS(Cart)= 0.00010584 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 3.27523 0.00000 0.00000 -0.00001 -0.00001 3.27522 R2 3.24649 0.00000 0.00000 0.00000 0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55974 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 -0.00003 -0.00003 2.65424 R6 1.84123 0.00000 0.00000 0.00001 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00002 0.00002 2.55564 R8 2.54000 0.00000 0.00000 -0.00001 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00001 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49746 0.00000 0.00000 -0.00002 -0.00003 2.49744 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00003 0.00003 2.60720 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00003 -0.00003 2.04177 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00002 -0.00002 2.95517 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 0.00000 2.84685 R25 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04051 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71254 R33 2.64613 0.00000 0.00000 0.00002 0.00002 2.64615 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00001 0.00001 2.64508 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 -0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00002 -0.00002 2.63380 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 -0.00002 -0.00002 2.61714 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 2.61599 0.00000 0.00000 -0.00002 -0.00002 2.61597 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00001 0.00001 1.56337 A2 1.86042 0.00000 0.00000 -0.00007 -0.00007 1.86034 A3 1.91280 0.00000 0.00000 0.00002 0.00001 1.91281 A4 2.11321 0.00000 0.00000 -0.00003 -0.00003 2.11318 A5 2.25531 0.00000 0.00000 0.00002 0.00002 2.25533 A6 1.78844 0.00000 0.00000 -0.00002 -0.00002 1.78842 A7 1.78573 0.00000 0.00000 0.00002 0.00001 1.78575 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95759 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 -0.00002 -0.00002 2.12277 A11 2.15151 0.00000 0.00000 0.00002 0.00002 2.15153 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95448 0.00000 0.00000 -0.00001 -0.00001 1.95447 A16 1.90044 0.00000 0.00000 0.00002 0.00002 1.90046 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86047 A18 1.93142 0.00000 0.00000 0.00003 0.00003 1.93145 A19 1.91788 0.00000 0.00000 -0.00005 -0.00004 1.91783 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91344 0.00000 0.00001 0.00002 0.00003 1.91347 A22 1.92946 0.00000 0.00000 -0.00001 0.00000 1.92945 A23 1.86972 0.00000 0.00000 -0.00001 -0.00002 1.86971 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91496 A25 1.90813 0.00000 0.00000 0.00004 0.00003 1.90816 A26 1.92757 0.00000 0.00000 -0.00005 -0.00005 1.92752 A27 1.94419 0.00000 0.00000 0.00001 0.00001 1.94420 A28 1.92660 0.00000 0.00000 -0.00003 -0.00003 1.92658 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00000 -0.00001 -0.00002 1.91480 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00004 0.00004 1.89001 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 -0.00002 -0.00002 1.92519 A35 1.92879 0.00000 0.00000 -0.00002 -0.00001 1.92878 A36 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A37 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A38 1.89079 0.00000 0.00000 0.00001 0.00001 1.89080 A39 1.98480 0.00000 0.00000 0.00000 0.00001 1.98480 A40 2.14655 0.00000 0.00000 0.00003 0.00003 2.14658 A41 2.15175 0.00000 0.00000 -0.00004 -0.00004 2.15171 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92593 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 -0.00001 -0.00001 2.11333 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00001 0.00001 2.07943 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10032 A53 2.07642 0.00000 0.00000 0.00002 0.00002 2.07644 A54 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A55 2.09914 0.00000 0.00000 0.00001 0.00001 2.09915 A56 2.09610 0.00000 0.00000 0.00001 0.00001 2.09611 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09278 0.00000 0.00000 -0.00003 -0.00003 2.09275 A59 2.09856 0.00000 0.00000 0.00001 0.00002 2.09857 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 -0.00001 -0.00001 2.10634 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09152 A66 2.09929 0.00000 0.00000 0.00002 0.00002 2.09931 A67 2.13974 0.00000 0.00000 -0.00002 -0.00002 2.13971 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00001 0.00001 2.07606 A74 2.13831 0.00000 0.00000 -0.00001 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 A76 2.10266 0.00000 0.00000 -0.00001 -0.00001 2.10265 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 -0.00001 -0.00001 2.08165 A79 2.11823 0.00000 0.00000 0.00001 0.00001 2.11824 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 -0.00002 -0.00002 2.08371 A82 2.05172 0.00000 0.00000 0.00001 0.00001 2.05174 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14769 A84 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 A85 3.14182 0.00000 0.00000 0.00005 0.00004 3.14186 D1 0.00028 0.00000 0.00000 0.00003 0.00003 0.00031 D2 3.12757 0.00000 0.00000 -0.00003 -0.00003 3.12754 D3 0.00805 0.00000 0.00000 -0.00002 -0.00002 0.00804 D4 -3.11316 0.00000 0.00000 0.00002 0.00002 -3.11314 D5 1.26608 0.00000 0.00001 -0.00007 -0.00007 1.26601 D6 -0.84722 0.00000 0.00000 -0.00010 -0.00010 -0.84732 D7 -2.94835 0.00000 0.00001 -0.00003 -0.00002 -2.94837 D8 0.00503 0.00000 0.00000 -0.00001 -0.00001 0.00502 D9 3.08676 0.00000 0.00000 0.00003 0.00003 3.08679 D10 -0.00601 0.00000 0.00000 0.00005 0.00005 -0.00596 D11 -3.13994 0.00000 0.00000 0.00000 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0.00001 -0.02861 D49 -3.13842 0.00000 0.00000 -0.00009 -0.00009 -3.13851 D50 2.04358 0.00000 0.00001 0.00004 0.00005 2.04363 D51 -1.06623 0.00000 0.00000 -0.00005 -0.00004 -1.06627 D52 -2.13095 0.00000 0.00001 0.00004 0.00005 -2.13090 D53 1.04244 0.00000 0.00000 -0.00005 -0.00004 1.04239 D54 1.00724 0.00000 -0.00002 -0.00005 -0.00007 1.00717 D55 3.10365 0.00000 -0.00002 -0.00005 -0.00007 3.10358 D56 -1.08913 0.00000 -0.00001 -0.00006 -0.00007 -1.08920 D57 -1.13135 0.00000 -0.00002 -0.00001 -0.00003 -1.13138 D58 0.96506 0.00000 -0.00002 -0.00001 -0.00003 0.96503 D59 3.05547 0.00000 -0.00001 -0.00002 -0.00003 3.05544 D60 3.08521 0.00000 -0.00002 -0.00005 -0.00007 3.08514 D61 -1.10156 0.00000 -0.00002 -0.00005 -0.00007 -1.10163 D62 0.98885 0.00000 -0.00001 -0.00006 -0.00007 0.98877 D63 2.36967 0.00000 0.00001 0.00002 0.00003 2.36970 D64 -0.78758 0.00000 0.00001 -0.00004 -0.00003 -0.78761 D65 -1.76452 0.00000 0.00001 0.00001 0.00002 -1.76450 D66 1.36141 0.00000 0.00001 -0.00006 -0.00004 1.36137 D67 0.30964 0.00000 0.00001 0.00002 0.00003 0.30967 D68 -2.84761 0.00000 0.00001 -0.00004 -0.00003 -2.84764 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13761 0.00000 0.00000 0.00002 0.00002 3.13764 D71 3.10451 0.00000 0.00000 -0.00004 -0.00004 3.10447 D72 -0.02641 0.00000 0.00000 -0.00002 -0.00002 -0.02643 D73 2.83189 0.00000 0.00000 0.00003 0.00003 2.83192 D74 -0.30745 0.00000 0.00000 0.00003 0.00003 -0.30742 D75 -0.32087 0.00000 0.00000 0.00002 0.00002 -0.32085 D76 2.82298 0.00000 0.00000 0.00002 0.00001 2.82299 D77 3.13269 0.00000 -0.00001 0.00000 -0.00001 3.13268 D78 -0.02738 0.00000 -0.00001 0.00003 0.00002 -0.02736 D79 -0.01114 0.00000 -0.00001 0.00000 0.00000 -0.01115 D80 3.11198 0.00000 -0.00001 0.00003 0.00002 3.11200 D81 -3.13633 0.00000 0.00001 0.00000 0.00001 -3.13632 D82 -0.00131 0.00000 0.00001 0.00000 0.00000 -0.00131 D83 0.00747 0.00000 0.00001 0.00000 0.00000 0.00748 D84 -3.14070 0.00000 0.00001 0.00000 0.00000 -3.14070 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 -0.00002 -0.00002 -3.11611 D88 0.01586 0.00000 0.00000 -0.00003 -0.00003 0.01583 D89 3.13790 0.00000 0.00000 -0.00010 -0.00010 3.13779 D90 0.00034 0.00000 0.00000 -0.00002 -0.00001 0.00033 D91 0.00593 0.00000 0.00000 -0.00010 -0.00010 0.00583 D92 -3.13163 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D93 -3.14151 0.00000 0.00000 0.00010 0.00010 -3.14140 D94 0.00329 0.00000 0.00000 0.00009 0.00009 0.00339 D95 -0.00395 0.00000 0.00000 0.00002 0.00001 -0.00394 D96 3.14085 0.00000 0.00000 0.00001 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13500 0.00000 0.00000 0.00000 -0.00001 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10972 0.00000 -0.00001 -0.00011 -0.00012 -3.10984 D102 0.02732 0.00000 -0.00001 -0.00007 -0.00008 0.02724 D103 0.00179 0.00000 0.00000 -0.00003 -0.00003 0.00176 D104 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D105 -0.02204 0.00000 0.00001 0.00011 0.00012 -0.02192 D106 3.10882 0.00000 0.00001 0.00009 0.00010 3.10892 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13277 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13911 0.00000 0.00000 0.00004 0.00004 3.13915 D110 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00045 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 -0.00001 -0.00001 -3.13749 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D114 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 -0.00003 -0.00002 3.14025 D117 0.00070 0.00000 0.00000 -0.00002 -0.00002 0.00068 D118 3.14115 0.00000 0.00000 -0.00004 -0.00003 3.14112 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D123 -0.00874 0.00000 0.00000 0.00002 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00004 0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000608 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.328659D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927979 6.677669 2 9 0 -2.006124 10.812512 2.835600 3 9 0 2.413093 9.468094 0.000807 4 8 0 1.073042 8.393423 4.472371 5 7 0 1.116880 11.170651 5.084025 6 7 0 2.152641 10.907648 5.912865 7 7 0 2.697534 12.553375 4.461037 8 7 0 -0.511494 7.358158 6.486343 9 7 0 3.790058 4.281189 11.977856 10 6 0 3.071296 11.761391 5.500821 11 6 0 1.461848 12.147156 4.227249 12 6 0 -0.104866 10.396367 5.145746 13 6 0 -0.064312 9.169141 4.194017 14 6 0 -1.365173 8.319789 4.372514 15 6 0 -1.373934 7.104622 3.433846 16 6 0 -1.499541 7.859581 5.800679 17 6 0 -2.209297 7.235647 8.040783 18 6 0 -0.891033 7.006931 7.765437 19 6 0 2.997898 4.743530 11.267898 20 6 0 0.109570 6.428525 8.681342 21 6 0 -0.108442 6.397897 10.064210 22 6 0 0.832792 5.842894 10.916225 23 6 0 2.017406 5.315427 10.389275 24 6 0 2.251108 5.348190 9.010156 25 6 0 1.300391 5.902027 8.167113 26 6 0 0.063089 9.652227 2.751898 27 6 0 1.188653 9.324914 1.997906 28 6 0 1.314150 9.798759 0.702227 29 6 0 0.354069 10.599306 0.106074 30 6 0 -0.774513 10.932001 0.846907 31 6 0 -0.898423 10.457566 2.141461 32 1 0 4.042930 11.819028 5.970758 33 1 0 0.791101 12.526757 3.470025 34 1 0 0.903459 7.945548 5.320897 35 1 0 -2.219609 8.957532 4.136111 36 1 0 -2.757858 7.022025 8.945985 37 1 0 -1.011582 6.824967 10.485932 38 1 0 0.658211 5.824663 11.985774 39 1 0 3.169708 4.939589 8.604897 40 1 0 1.475113 5.923663 7.097941 41 1 0 1.961744 8.704721 2.431066 42 1 0 0.486681 10.952544 -0.909248 43 1 0 -1.557654 11.555300 0.432295 44 1 0 -0.946568 11.045029 4.901530 45 1 0 -0.209667 10.061717 6.178116 46 1 0 -0.495007 6.482363 3.615045 47 1 0 -2.270755 6.503592 3.600194 48 1 0 -1.365085 7.427056 2.390282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904665 0.000000 3 F 8.727950 5.419685 0.000000 4 O 4.648849 4.244087 4.790151 0.000000 5 N 5.472189 3.864820 5.515250 2.844124 0.000000 6 N 5.994987 5.174353 6.090368 3.092229 1.352385 7 N 7.660855 5.272291 5.430794 4.465905 2.190550 8 N 2.553163 5.243511 7.420729 2.763803 4.376437 9 N 9.348769 12.642577 13.124395 8.979139 10.106210 10 C 7.270103 5.812397 5.995215 4.048942 2.083851 11 C 6.606870 3.967970 5.093629 3.781768 1.344109 12 C 4.096392 3.020717 5.802776 2.419232 1.447753 13 C 4.035542 2.883851 4.879541 1.404562 2.488649 14 C 2.848987 2.997764 5.891156 2.441370 3.846330 15 C 3.717705 3.808676 5.631459 2.954190 5.045775 16 C 1.733172 4.215225 7.178756 2.944074 4.280472 17 C 1.717971 6.318953 9.538948 4.984752 5.940550 18 C 2.539563 6.326861 8.789998 4.077283 5.343993 19 C 8.191489 11.531541 12.231552 7.950218 9.115175 20 C 3.986018 7.607115 9.481397 4.743895 6.036814 21 C 4.704239 8.680024 10.819257 6.053650 7.005915 22 C 6.078553 9.902174 11.609728 6.934419 7.904446 23 C 6.760514 10.171762 11.194708 6.736144 7.952376 24 C 6.292483 9.279438 9.907987 5.590417 7.113511 25 C 4.975460 7.966865 8.980172 4.462046 6.107169 26 C 5.265333 2.373797 3.622834 2.358945 2.975719 27 C 6.429380 3.622330 2.346947 2.646511 3.596669 28 C 7.599759 4.074701 1.344993 4.030768 4.595776 29 C 7.843723 3.614731 2.351659 4.944430 5.068364 30 C 6.924099 2.342231 3.608287 4.796023 4.646234 31 C 5.600249 1.354554 4.065415 3.685174 3.637117 32 H 8.071108 6.887187 6.619939 4.774953 3.125453 33 H 6.764344 3.341497 4.901199 4.262469 2.133109 34 H 4.125857 4.781407 5.735896 0.974344 3.240826 35 H 2.849116 2.275490 6.230838 3.357506 4.114438 36 H 2.453824 7.229779 10.617825 6.047292 6.865816 37 H 4.432279 8.684308 11.342503 6.555046 7.252304 38 H 6.777203 10.756533 12.648859 7.951216 8.742088 39 H 7.114937 9.724466 9.752445 5.779510 7.445588 40 H 4.914976 7.361210 7.988248 3.626981 5.631614 41 H 6.571559 4.511142 2.587009 2.248027 3.719247 42 H 8.877879 4.500841 2.596701 5.987884 6.030261 43 H 7.363563 2.555139 4.506600 5.765436 5.379561 44 H 4.130147 2.333407 6.147450 3.360658 2.075308 45 H 3.542419 3.868251 6.737241 2.708895 2.046093 46 H 4.208195 4.652010 5.516734 2.616474 5.170700 47 H 3.467162 4.384224 6.609258 3.938671 5.954768 48 H 4.613282 3.474269 4.914270 3.348645 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.474971 6.433507 0.000000 9 N 9.131003 11.230550 7.624159 0.000000 10 C 1.320069 1.359445 5.761605 9.920787 0.000000 11 C 2.203379 1.321587 5.650848 11.285651 2.088331 12 C 2.438487 3.602077 3.345633 9.962107 3.475252 13 C 3.300261 4.376315 2.955401 9.966765 4.273117 14 C 4.630844 5.868278 2.474223 10.036331 5.727125 15 C 5.748502 6.879018 3.182110 10.374908 6.761506 16 C 4.758333 6.437530 1.302996 8.884946 6.017191 17 C 6.085896 8.072782 2.305174 7.760260 7.403947 18 C 5.283140 7.386469 1.379671 6.861979 6.590404 19 C 8.208970 10.364230 6.481927 1.159878 9.083773 20 C 5.648110 7.875425 2.463322 5.387397 6.879461 21 C 6.533300 8.784017 3.726349 4.831231 7.726727 22 C 7.240673 9.496172 4.871035 3.508761 8.328631 23 C 7.164459 9.380538 5.079465 2.595290 8.158316 24 C 6.364784 8.532788 4.247536 3.509146 7.356445 25 C 5.555556 7.741282 2.868489 4.831907 6.676627 26 C 3.991744 4.275292 4.420292 11.307371 4.588514 27 C 4.331422 4.332054 5.186974 11.480674 4.663815 28 C 5.392907 4.861102 6.538005 12.795058 5.474120 29 C 6.086768 5.317510 7.208472 13.880340 6.151183 30 C 5.850876 5.267438 6.681675 13.746514 6.094018 31 C 4.871863 4.764846 5.351079 12.525341 5.361337 32 H 2.099324 2.151422 6.395934 9.642002 1.080850 33 H 3.231528 2.148790 6.124488 12.221552 3.147890 34 H 3.268779 5.018978 1.924937 8.128659 4.392328 35 H 5.106504 6.100325 3.316512 10.930565 6.141477 36 H 6.957793 8.970613 3.347981 7.718784 8.264973 37 H 6.898807 9.103382 4.065844 5.634926 8.117234 38 H 8.059174 10.298353 5.827826 3.491538 9.117144 39 H 6.625646 8.681259 4.887636 3.492160 7.495462 40 H 5.167549 7.238830 2.525556 5.645376 6.259206 41 H 4.124591 4.412970 4.937146 10.679493 4.471882 42 H 7.022725 6.024159 8.283160 14.882767 6.958697 43 H 6.649991 5.944202 7.440562 14.656422 6.867285 44 H 3.262938 3.968453 4.036576 10.874721 4.124991 45 H 2.523184 4.196253 2.737761 9.113138 3.756639 46 H 5.645632 6.911238 3.001940 9.651091 6.644005 47 H 6.656619 7.875584 3.486422 10.576283 7.732680 48 H 6.074331 6.860907 4.184625 11.331088 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522597 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760451 2.549203 1.563810 0.000000 15 C 5.839375 3.921316 2.560315 1.535515 0.000000 16 C 5.443235 2.968053 2.521150 1.506487 2.487497 17 C 7.221030 4.774937 4.810091 3.917156 4.683894 18 C 6.669089 4.355355 4.256015 3.668833 4.359521 19 C 10.331693 8.891708 8.888361 8.909116 9.276856 20 C 7.373625 5.318852 5.260922 4.931303 5.494917 21 C 8.342057 6.338696 6.491603 6.137463 6.786947 22 C 9.213134 7.410246 7.553595 7.333909 7.902379 23 C 9.216927 7.603591 7.587219 7.527912 7.942317 24 C 8.350154 6.779998 6.569325 6.589053 6.879042 25 C 7.385813 5.594863 5.321836 5.229703 5.567950 26 C 3.218363 2.512461 1.526207 2.538054 3.003395 27 C 3.606889 3.567926 2.533197 3.629196 3.682184 28 C 4.238226 4.702722 3.806464 4.778820 4.684646 29 C 4.539503 5.064592 4.351056 5.133663 5.125707 30 C 4.231385 4.383531 3.849053 4.427464 4.658368 31 C 3.574368 3.107926 2.562960 3.124986 3.624721 32 H 3.132009 4.461931 5.200784 6.636765 7.616034 33 H 1.080457 2.854709 3.539701 4.812753 5.838514 34 H 4.377371 2.655920 1.924479 2.487203 3.074840 35 H 4.871872 2.749863 2.166435 1.092091 2.154442 36 H 8.144898 5.732920 5.869114 4.953827 5.683814 37 H 8.579899 6.488037 6.780905 6.303444 7.066925 38 H 10.040641 8.262491 8.509939 8.263261 8.882758 39 H 8.604046 7.243272 6.914033 7.064274 7.216081 40 H 6.853679 5.129569 4.619062 4.608319 4.789293 41 H 3.914910 3.808152 2.725543 3.871146 3.833097 42 H 5.362989 6.109191 5.433915 6.185286 6.093509 43 H 4.885628 5.066590 4.698338 5.102049 5.371369 44 H 2.733095 1.090351 2.190413 2.807494 4.226529 45 H 3.308913 1.090304 2.180475 2.762193 4.198923 46 H 6.024447 4.220744 2.781993 2.169581 1.092041 47 H 6.795243 4.715241 3.510864 2.171434 1.092335 48 H 5.800460 4.242350 2.824948 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431278 0.000000 18 C 2.226560 1.365997 0.000000 19 C 7.734806 6.613608 5.702105 0.000000 20 C 3.596579 2.537501 1.474667 4.227519 0.000000 21 C 4.716924 3.034745 2.503543 3.719562 1.400282 22 C 5.972907 4.411603 3.775450 2.453560 2.420891 23 C 6.316396 5.202662 4.266701 1.435412 2.792107 24 C 5.538519 4.939372 3.764810 2.453714 2.421038 25 C 4.155917 3.756649 2.486865 3.720015 1.399888 26 C 3.866582 6.243068 5.748349 10.258200 6.749275 27 C 4.882077 7.240681 6.554583 10.497390 7.363546 28 C 6.137710 8.534554 7.908607 11.833163 8.745042 29 C 6.585627 8.991365 8.551098 12.878907 9.538889 30 C 5.874121 8.214225 7.955238 12.693515 9.079718 31 C 4.527775 6.848441 6.598185 11.450912 7.747210 32 H 6.813600 8.023885 7.121878 8.900251 7.202507 33 H 5.697502 7.608553 7.193652 11.236344 8.050512 34 H 2.451937 4.194162 3.174426 7.071522 3.771500 35 H 2.120090 4.267488 4.329200 9.789923 5.699130 36 H 3.489672 1.079789 2.208836 6.611471 2.940140 37 H 4.822875 2.753532 2.729237 4.584734 2.161179 38 H 6.859460 5.077050 4.648565 2.675505 3.403664 39 H 6.179958 5.875696 4.633381 2.675731 3.404000 40 H 3.778788 4.023075 2.686572 4.593488 2.150989 41 H 4.903983 7.143157 6.283020 9.739315 6.904894 42 H 7.650792 10.059159 9.628921 13.897516 10.610767 43 H 6.517765 8.773433 8.654884 13.585417 9.854453 44 H 3.355790 5.095173 4.950887 9.787663 6.059250 45 H 2.579852 3.931249 3.509354 8.029786 4.423588 46 H 2.771789 4.805558 4.202115 8.590116 5.102527 47 H 2.697334 4.500945 4.416586 9.468380 5.611564 48 H 3.440344 5.716423 5.412349 10.249342 6.538281 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407621 1.399717 0.000000 24 C 2.789335 2.426819 1.399164 0.000000 25 C 2.414471 2.789222 2.407533 1.386116 0.000000 26 C 8.005622 9.042107 8.997595 7.904299 6.702198 27 C 8.678429 9.580580 9.336910 8.131100 7.056044 28 C 10.061627 10.963864 10.697370 9.471385 8.420762 29 C 10.818050 11.819982 11.680338 10.509788 9.377649 30 C 10.293708 11.396210 11.419173 10.342725 9.120926 31 C 8.937277 10.064233 10.147418 9.121636 7.867414 32 H 7.961087 8.395047 8.119290 7.370232 6.881598 33 H 9.047397 10.006082 10.068920 9.184580 8.136895 34 H 5.090990 5.977779 5.817807 4.708827 3.526256 35 H 6.793461 8.061518 8.385660 7.534652 6.162426 36 H 2.942681 4.262038 5.272449 5.281627 4.281404 37 H 1.084390 2.133386 3.385680 3.873491 3.402052 38 H 2.146803 1.083857 2.157671 3.408614 3.873055 39 H 3.873309 3.408720 2.157095 1.083982 2.147624 40 H 3.395776 3.872776 3.390710 2.142406 1.083571 41 H 8.238446 9.025658 8.650058 7.391512 6.418311 42 H 11.896039 12.886820 12.719152 11.528944 10.418742 43 H 11.021470 12.176149 12.282448 11.252314 9.997766 44 H 6.996539 8.148920 8.469288 7.717507 6.493329 45 H 5.341867 6.429219 6.724655 6.024384 4.851742 46 H 6.461292 7.448436 7.318754 6.159116 4.927633 47 H 6.816910 7.974512 8.117369 7.144920 5.828526 48 H 7.843946 8.946057 8.937792 7.824402 6.542343 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405779 1.385302 0.000000 29 C 2.825245 2.428916 1.384929 0.000000 30 C 2.443029 2.785955 2.380689 1.390401 0.000000 31 C 1.394888 2.378949 2.720460 2.394081 1.384310 32 H 5.558347 5.490998 6.267787 7.034909 7.088613 33 H 3.051005 3.546404 3.921257 3.901567 3.446033 34 H 3.196675 3.609190 4.993512 5.876958 5.634810 35 H 2.758506 4.040191 4.998667 5.055733 4.099475 36 H 7.296740 8.315891 9.604740 10.031203 9.209595 37 H 8.304432 9.117969 10.486818 11.128885 10.480207 38 H 10.013435 10.596728 11.980907 12.806911 12.337421 39 H 8.131275 8.173615 9.460804 10.591987 10.566565 40 H 5.897804 6.136850 7.479802 8.485551 8.319838 41 H 2.146064 1.081636 2.145969 3.402889 3.867484 42 H 3.908228 3.404921 2.147738 1.083163 2.162200 43 H 3.410140 3.868845 3.377212 2.162182 1.083382 44 H 2.753221 3.993619 4.929318 4.988659 4.059846 45 H 3.461365 4.469042 5.690037 6.121805 5.431228 46 H 3.332346 3.678308 4.770329 5.475675 5.247856 47 H 4.010029 4.742856 5.666381 5.989444 5.424955 48 H 2.668676 3.205839 3.956362 4.270393 3.874973 31 32 33 34 35 31 C 0.000000 32 H 6.397974 0.000000 33 H 2.983476 4.162804 0.000000 34 H 4.434617 5.028166 4.942250 0.000000 35 H 2.823874 7.125552 4.716717 3.490184 0.000000 36 H 7.846145 8.838209 8.537174 5.234444 5.212561 37 H 9.101581 8.418761 9.218624 5.621448 6.806423 38 H 10.990787 9.141616 10.837607 6.998492 8.928266 39 H 9.421983 7.418078 9.465189 4.995631 8.072091 40 H 7.124370 6.528366 7.565085 2.751853 5.623858 41 H 3.367030 5.153607 4.130109 3.169768 4.522699 42 H 3.386789 7.793086 4.663566 6.930399 6.062980 43 H 2.135616 7.881032 3.960831 6.556357 4.572181 44 H 2.822306 5.161145 2.695222 3.633903 2.562059 45 H 4.114082 4.606053 3.796278 2.540088 3.070648 46 H 4.258689 7.390687 6.181409 2.646989 3.061409 47 H 4.432280 8.586970 6.757990 3.887890 2.512298 48 H 3.076308 7.832998 5.641093 3.742142 2.473962 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726894 2.457304 0.000000 39 H 6.291973 4.957432 4.303638 0.000000 40 H 4.747601 4.298196 4.956616 2.472037 0.000000 41 H 8.218897 8.789483 10.064113 7.331547 5.454431 42 H 11.095117 12.211954 13.878263 11.570359 9.506930 43 H 9.719773 11.124291 13.085608 11.528530 9.238174 44 H 5.985228 6.999907 8.945057 8.242272 6.075949 45 H 4.836745 5.447650 7.241183 6.598911 4.561585 46 H 5.816412 6.898791 8.475352 6.380353 4.040307 47 H 5.392914 7.007295 8.908296 7.555911 5.157720 48 H 6.714247 8.125702 9.936542 8.085374 5.699910 41 42 43 44 45 41 H 0.000000 42 H 4.287915 0.000000 43 H 4.950460 2.518404 0.000000 44 H 4.476439 5.985641 4.539588 0.000000 45 H 4.538375 7.176991 6.087883 1.771891 0.000000 46 H 3.517998 6.435484 6.082254 4.762024 4.411636 47 H 4.911810 6.908812 6.005318 4.906281 4.853248 48 H 3.563970 5.171556 4.573094 4.423941 4.756481 46 47 48 46 H 0.000000 47 H 1.775937 0.000000 48 H 1.774690 1.771133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318804 0.0729705 0.0655506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4751276439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4326707933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000150 -0.000006 0.000020 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3519 705. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2782 373. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004366 0.000005337 0.000001699 2 9 0.000001916 0.000003298 -0.000003884 3 9 0.000000041 0.000000210 -0.000001833 4 8 0.000002761 -0.000000311 0.000012907 5 7 -0.000006114 -0.000007753 0.000013387 6 7 -0.000001829 0.000008710 -0.000011552 7 7 0.000018136 0.000008661 0.000011464 8 7 -0.000007480 -0.000000615 0.000018029 9 7 0.000003596 -0.000002596 0.000000827 10 6 0.000002011 -0.000008142 -0.000008056 11 6 0.000005505 -0.000015115 0.000004917 12 6 0.000004967 -0.000003781 -0.000001620 13 6 -0.000003556 0.000006352 -0.000015558 14 6 -0.000002879 0.000000826 0.000007469 15 6 -0.000000940 0.000004800 -0.000000522 16 6 -0.000000815 -0.000004669 -0.000001207 17 6 0.000001184 -0.000000427 -0.000002322 18 6 0.000005987 0.000000570 -0.000006881 19 6 -0.000009769 -0.000006171 -0.000004968 20 6 -0.000002266 0.000001037 0.000006084 21 6 -0.000000754 -0.000002463 -0.000010498 22 6 0.000006487 -0.000003072 -0.000003901 23 6 0.000004351 0.000003063 0.000004415 24 6 -0.000003020 0.000000389 -0.000002173 25 6 -0.000001512 -0.000002497 0.000000364 26 6 -0.000007297 0.000005052 0.000000349 27 6 0.000005085 -0.000004092 -0.000004859 28 6 -0.000000668 -0.000003150 0.000006799 29 6 -0.000005184 0.000006662 -0.000003884 30 6 0.000002798 0.000002804 -0.000005134 31 6 -0.000002383 0.000004173 0.000008121 32 1 0.000002685 0.000000763 -0.000001751 33 1 -0.000007145 0.000003485 -0.000008039 34 1 0.000007850 -0.000005370 -0.000001917 35 1 -0.000003053 0.000000590 0.000004810 36 1 0.000002969 0.000003218 -0.000002114 37 1 0.000002896 0.000000427 0.000001138 38 1 0.000001525 -0.000000785 0.000000220 39 1 -0.000000951 -0.000001638 -0.000001804 40 1 -0.000001596 -0.000000959 0.000000802 41 1 -0.000001574 -0.000000379 -0.000001068 42 1 -0.000002121 0.000000142 0.000001465 43 1 -0.000000266 0.000001199 0.000000145 44 1 0.000001296 0.000000357 -0.000001929 45 1 0.000001292 0.000003166 0.000003008 46 1 -0.000002186 -0.000000048 -0.000000501 47 1 -0.000003522 -0.000000462 -0.000000686 48 1 -0.000002095 -0.000000795 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018136 RMS 0.000005198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017888 RMS 0.000003428 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 6.82D-09 DEPred=-1.33D-10 R=-5.14D+01 Trust test=-5.14D+01 RLast= 5.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00215 0.00275 0.00433 0.00522 Eigenvalues --- 0.00734 0.00891 0.00928 0.01267 0.01569 Eigenvalues --- 0.01733 0.01841 0.01878 0.01937 0.02053 Eigenvalues --- 0.02077 0.02152 0.02154 0.02168 0.02207 Eigenvalues --- 0.02209 0.02211 0.02241 0.02249 0.02264 Eigenvalues --- 0.02286 0.02342 0.02424 0.02459 0.02492 Eigenvalues --- 0.02678 0.03128 0.03347 0.04309 0.04682 Eigenvalues --- 0.04893 0.04964 0.05148 0.05503 0.05569 Eigenvalues --- 0.05707 0.05817 0.06059 0.06383 0.07345 Eigenvalues --- 0.07483 0.08374 0.08450 0.09222 0.11752 Eigenvalues --- 0.12622 0.13727 0.13933 0.14756 0.15058 Eigenvalues --- 0.15648 0.15872 0.15931 0.15992 0.16007 Eigenvalues --- 0.16011 0.16052 0.16107 0.17006 0.17245 Eigenvalues --- 0.18526 0.19046 0.19827 0.20358 0.21714 Eigenvalues --- 0.21892 0.22010 0.22179 0.22606 0.23321 Eigenvalues --- 0.23697 0.23801 0.24235 0.24608 0.24768 Eigenvalues --- 0.24936 0.25228 0.25528 0.26942 0.27732 Eigenvalues --- 0.28733 0.29566 0.29951 0.30331 0.31715 Eigenvalues --- 0.32324 0.32841 0.33331 0.34220 0.34349 Eigenvalues --- 0.34506 0.34615 0.34932 0.35179 0.35373 Eigenvalues --- 0.35504 0.35549 0.35561 0.35651 0.35698 Eigenvalues --- 0.35927 0.35957 0.36244 0.36327 0.36632 Eigenvalues --- 0.37848 0.39329 0.40354 0.40927 0.41880 Eigenvalues --- 0.42789 0.43257 0.44024 0.45194 0.45459 Eigenvalues --- 0.46090 0.46340 0.46791 0.47461 0.47744 Eigenvalues --- 0.48117 0.48670 0.48924 0.49707 0.50937 Eigenvalues --- 0.52386 0.52571 0.53601 0.56192 0.59203 Eigenvalues --- 0.60101 0.65918 1.28245 Eigenvalue 1 is 2.16D-05 Eigenvector: D76 D75 D74 D73 D65 1 -0.38361 -0.37374 -0.35850 -0.34863 0.27314 D67 D63 D66 D68 D64 1 0.25507 0.24995 0.19413 0.17606 0.17094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-5.29935952D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00680 0.07960 0.23814 0.72206 -0.04660 Iteration 1 RMS(Cart)= 0.00010823 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 3.27522 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55974 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54167 0.00000 0.00001 0.00000 0.00000 2.54167 R5 2.65424 0.00001 0.00003 0.00000 0.00003 2.65426 R6 1.84124 0.00000 -0.00001 0.00000 -0.00001 1.84124 R7 2.55564 -0.00001 -0.00002 0.00000 -0.00002 2.55562 R8 2.54000 0.00000 0.00001 0.00000 0.00001 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56896 R12 2.49744 0.00001 0.00003 0.00000 0.00003 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60720 -0.00001 -0.00003 0.00000 -0.00003 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04177 0.00001 0.00003 0.00000 0.00003 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95517 0.00001 0.00002 0.00000 0.00002 2.95519 R22 2.88411 0.00001 0.00002 0.00000 0.00002 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06421 0.00000 0.00001 0.00000 0.00001 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04051 0.00000 -0.00001 0.00000 -0.00001 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71254 0.00000 -0.00001 0.00000 -0.00001 2.71252 R33 2.64615 -0.00001 -0.00002 0.00000 -0.00002 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64508 -0.00001 -0.00001 0.00000 -0.00001 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00001 0.00002 0.00000 0.00002 2.63382 R44 2.63596 0.00001 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00001 0.00002 0.00000 0.00002 2.61715 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 2.61597 0.00001 0.00002 0.00000 0.00002 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 -0.00001 0.00000 -0.00001 1.56336 A2 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0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00873 0.00000 -0.00002 0.00000 -0.00001 -0.00874 D124 -3.13975 0.00000 -0.00003 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000598 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-6.881388D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927858 6.677664 2 9 0 -2.006170 10.812542 2.835541 3 9 0 2.413153 9.468306 0.000827 4 8 0 1.073034 8.393384 4.472308 5 7 0 1.116874 11.170564 5.083992 6 7 0 2.152645 10.907519 5.912788 7 7 0 2.697561 12.553297 4.461034 8 7 0 -0.511487 7.358102 6.486377 9 7 0 3.790015 4.281233 11.978012 10 6 0 3.071319 11.761244 5.500758 11 6 0 1.461863 12.147077 4.227228 12 6 0 -0.104891 10.396309 5.145679 13 6 0 -0.064354 9.169079 4.193956 14 6 0 -1.365209 8.319711 4.372520 15 6 0 -1.374019 7.104573 3.433809 16 6 0 -1.499540 7.859476 5.800684 17 6 0 -2.209296 7.235549 8.040778 18 6 0 -0.891020 7.006874 7.765455 19 6 0 2.997884 4.743564 11.268013 20 6 0 0.109589 6.428522 8.681388 21 6 0 -0.108398 6.397967 10.064249 22 6 0 0.832852 5.843011 10.916284 23 6 0 2.017456 5.315511 10.389361 24 6 0 2.251138 5.348211 9.010234 25 6 0 1.300408 5.901998 8.167179 26 6 0 0.063026 9.652211 2.751842 27 6 0 1.188613 9.324929 1.997851 28 6 0 1.314177 9.798906 0.702232 29 6 0 0.354136 10.599536 0.106108 30 6 0 -0.774466 10.932175 0.846921 31 6 0 -0.898442 10.457631 2.141440 32 1 0 4.042954 11.818877 5.970696 33 1 0 0.791093 12.526717 3.470019 34 1 0 0.903516 7.945450 5.320811 35 1 0 -2.219671 8.957454 4.136194 36 1 0 -2.757844 7.021939 8.945983 37 1 0 -1.011516 6.825076 10.485977 38 1 0 0.658281 5.824841 11.985836 39 1 0 3.169731 4.939590 8.604979 40 1 0 1.475116 5.923577 7.098005 41 1 0 1.961676 8.704686 2.430987 42 1 0 0.486791 10.952860 -0.909177 43 1 0 -1.557589 11.555507 0.432324 44 1 0 -0.946556 11.044994 4.901393 45 1 0 -0.209757 10.061712 6.178063 46 1 0 -0.495108 6.482278 3.614971 47 1 0 -2.270852 6.503550 3.600135 48 1 0 -1.365172 7.427029 2.390251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648890 4.244152 4.790148 0.000000 5 N 5.472223 3.864856 5.515124 2.844083 0.000000 6 N 5.995007 5.174380 6.090196 3.092154 1.352375 7 N 7.660910 5.272337 5.430607 4.465880 2.190570 8 N 2.553166 5.243647 7.420839 2.763873 4.376427 9 N 9.348775 12.642727 13.124574 8.979275 10.106240 10 C 7.270130 5.812428 5.994997 4.048868 2.083856 11 C 6.606921 3.968001 5.093450 3.781727 1.344113 12 C 4.096445 3.020737 5.802692 2.419224 1.447751 13 C 4.035573 2.883906 4.879540 1.404576 2.488655 14 C 2.848971 2.997889 5.891264 2.441396 3.846335 15 C 3.717686 3.808749 5.631631 2.954249 5.045784 16 C 1.733180 4.215370 7.178847 2.944109 4.280487 17 C 1.717969 6.319068 9.539027 4.984802 5.940566 18 C 2.539573 6.326984 8.790089 4.077345 5.343987 19 C 8.191496 11.531679 12.231704 7.950336 9.115188 20 C 3.986025 7.607233 9.481499 4.743971 6.036790 21 C 4.704244 8.680105 10.819319 6.053700 7.005850 22 C 6.078562 9.902257 11.609794 6.934473 7.904373 23 C 6.760531 10.171878 11.194817 6.736227 7.952335 24 C 6.292493 9.279570 9.908121 5.590509 7.113490 25 C 4.975471 7.967011 8.980315 4.462149 6.107169 26 C 5.265377 2.373804 3.622844 2.358975 2.975720 27 C 6.429429 3.622341 2.346947 2.646520 3.596635 28 C 7.599840 4.074699 1.344996 4.030770 4.595671 29 C 7.843845 3.614723 2.351662 4.944454 5.068251 30 C 6.924230 2.342225 3.608282 4.796055 4.646156 31 C 5.600345 1.354548 4.065421 3.685211 3.637084 32 H 8.071131 6.887220 6.619726 4.774891 3.125460 33 H 6.764402 3.341503 4.901045 4.262454 2.133118 34 H 4.125951 4.781533 5.735881 0.974340 3.240827 35 H 2.849040 2.275660 6.230994 3.357537 4.114451 36 H 2.453817 7.229882 10.617898 6.047335 6.865822 37 H 4.432300 8.684376 11.342548 6.555087 7.252224 38 H 6.777208 10.756596 12.648908 7.951261 8.741997 39 H 7.114941 9.724604 9.752595 5.779602 7.445576 40 H 4.914982 7.361381 7.988426 3.627107 5.631648 41 H 6.571576 4.511155 2.587011 2.248017 3.719232 42 H 8.878011 4.500828 2.596705 5.987902 6.030131 43 H 7.363711 2.555127 4.506594 5.765472 5.379493 44 H 4.130281 2.333358 6.147287 3.360639 2.075296 45 H 3.542437 3.868242 6.737212 2.708961 2.046092 46 H 4.208180 4.652096 5.516918 2.616567 5.170738 47 H 3.467160 4.384298 6.609440 3.938748 5.954791 48 H 4.613269 3.474314 4.914459 3.348679 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474926 6.433510 0.000000 9 N 9.131023 11.230559 7.624179 0.000000 10 C 1.320067 1.359437 5.761563 9.920782 0.000000 11 C 2.203360 1.321601 5.650853 11.285674 2.088324 12 C 2.438495 3.602092 3.345668 9.962190 3.475261 13 C 3.300249 4.376349 2.955463 9.966882 4.273114 14 C 4.630818 5.868320 2.474253 10.036392 5.727116 15 C 5.748486 6.879065 3.182203 10.375062 6.761501 16 C 4.758317 6.437567 1.302997 8.884965 6.017184 17 C 6.085904 8.072809 2.305154 7.760254 7.403952 18 C 5.283115 7.386468 1.379655 6.861986 6.590373 19 C 8.208971 10.364222 6.481939 1.159880 9.083747 20 C 5.648064 7.875395 2.463316 5.387404 6.879402 21 C 6.533223 8.783935 3.726326 4.831219 7.726629 22 C 7.240584 9.496069 4.871018 3.508736 8.328513 23 C 7.164393 9.380466 5.079470 2.595286 8.158219 24 C 6.364729 8.532748 4.247542 3.509172 7.356366 25 C 5.555522 7.741274 2.868501 4.831923 6.676578 26 C 3.991727 4.275325 4.420380 11.307523 4.588506 27 C 4.331360 4.332038 5.187062 11.480844 4.663751 28 C 5.392768 4.860968 6.538112 12.795222 5.473954 29 C 6.086627 5.317349 7.208609 13.880502 6.151008 30 C 5.850778 5.267335 6.681813 13.746662 6.093900 31 C 4.871817 4.764826 5.351196 12.525481 5.361290 32 H 2.099332 2.151403 6.395886 9.641986 1.080850 33 H 3.231524 2.148822 6.124517 12.221599 3.147901 34 H 3.268732 5.018970 1.925034 8.128757 4.392269 35 H 5.106485 6.100391 3.316502 10.930576 6.141486 36 H 6.957795 8.970626 3.347953 7.718752 8.264970 37 H 6.898718 9.103280 4.065826 5.634892 8.117124 38 H 8.059073 10.298225 5.827804 3.491496 9.117010 39 H 6.625596 8.681230 4.887641 3.492212 7.495387 40 H 5.167539 7.238865 2.525577 5.645399 6.259187 41 H 4.124546 4.412983 4.937207 10.679675 4.471840 42 H 7.022559 6.023958 8.283301 14.882928 6.958487 43 H 6.649903 5.944105 7.440706 14.656564 6.867179 44 H 3.262954 3.968436 4.036661 10.874839 4.124994 45 H 2.523232 4.196269 2.737811 9.113261 3.756675 46 H 5.645645 6.911311 3.002051 9.651287 6.644025 47 H 6.656623 7.875640 3.486549 10.576466 7.732691 48 H 6.074299 6.860944 4.184708 11.331247 6.938525 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346478 1.553549 0.000000 14 C 4.760480 2.549203 1.563820 0.000000 15 C 5.839399 3.921316 2.560319 1.535519 0.000000 16 C 5.443270 2.968097 2.521189 1.506491 2.487515 17 C 7.221057 4.774989 4.810130 3.917142 4.683909 18 C 6.669092 4.355399 4.256068 3.668843 4.359587 19 C 10.331699 8.891778 8.888462 8.909166 9.276996 20 C 7.373605 5.318888 5.260984 4.931325 5.495018 21 C 8.341990 6.338697 6.491636 6.137463 6.787034 22 C 9.213054 7.410247 7.553634 7.333919 7.902484 23 C 9.216879 7.603622 7.587289 7.527949 7.942453 24 C 8.350131 6.780041 6.569404 6.589096 6.879179 25 C 7.385817 5.594923 5.321926 5.229750 5.568082 26 C 3.218363 2.512436 1.526216 2.538111 3.003438 27 C 3.606842 3.567889 2.533198 3.629259 3.682260 28 C 4.238079 4.702645 3.806464 4.778926 4.684798 29 C 4.539336 5.064513 4.351074 5.133812 5.125903 30 C 4.231268 4.383470 3.849079 4.427617 4.658539 31 C 3.574322 3.107883 2.562985 3.125107 3.624830 32 H 3.132000 4.461946 5.200789 6.636758 7.616039 33 H 1.080474 2.854691 3.539718 4.812800 5.838550 34 H 4.377367 2.655987 1.924537 2.487256 3.074902 35 H 4.871927 2.749848 2.166452 1.092095 2.154446 36 H 8.144913 5.732962 5.869145 4.953808 5.683825 37 H 8.579815 6.488024 6.780929 6.303443 7.067008 38 H 10.040538 8.262476 8.509966 8.263261 8.882857 39 H 8.604032 7.243320 6.914116 7.064320 7.216219 40 H 6.853721 5.129652 4.619172 4.608381 4.789432 41 H 3.914889 3.808129 2.725531 3.871165 3.833128 42 H 5.362796 6.109101 5.433931 6.185442 6.093722 43 H 4.885524 5.066536 4.698369 5.102208 5.371538 44 H 2.733051 1.090352 2.190390 2.807515 4.226517 45 H 3.308899 1.090306 2.180508 2.762177 4.198942 46 H 6.024494 4.220779 2.782026 2.169589 1.092042 47 H 6.795278 4.715259 3.510883 2.171453 1.092338 48 H 5.800471 4.242324 2.824928 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734818 6.613604 5.702110 0.000000 20 C 3.596579 2.537499 1.474667 4.227524 0.000000 21 C 4.716913 3.034757 2.503541 3.719554 1.400270 22 C 5.972901 4.411617 3.775451 2.453540 2.420887 23 C 6.316405 5.202675 4.266711 1.435406 2.792118 24 C 5.538525 4.939369 3.764810 2.453730 2.421042 25 C 4.155927 3.756642 2.486863 3.720022 1.399889 26 C 3.866646 6.243119 5.748420 10.258332 6.749359 27 C 4.882136 7.240736 6.554656 10.497536 7.363635 28 C 6.137801 8.534630 7.908695 11.833303 8.745138 29 C 6.585761 8.991472 8.551213 12.879050 9.539003 30 C 5.874264 8.214338 7.955356 12.693648 9.079830 31 C 4.527891 6.848528 6.598283 11.451037 7.747307 32 H 6.813589 8.023886 7.121841 8.900213 7.202439 33 H 5.697555 7.608588 7.193674 11.236374 8.050514 34 H 2.452009 4.194255 3.174519 7.071609 3.771587 35 H 2.120064 4.267416 4.329159 9.789923 5.699100 36 H 3.489657 1.079783 2.208825 6.611446 2.940124 37 H 4.822875 2.753573 2.729250 4.584709 2.161174 38 H 6.859449 5.077065 4.648565 2.675476 3.403656 39 H 6.179959 5.875686 4.633375 2.675763 3.404002 40 H 3.778799 4.023056 2.686563 4.593498 2.150985 41 H 4.904004 7.143187 6.283072 9.739468 6.904973 42 H 7.650932 10.059273 9.629040 13.897658 10.610883 43 H 6.517922 8.773558 8.655010 13.585546 9.854568 44 H 3.355896 5.095303 4.950995 9.787772 6.059341 45 H 2.579884 3.931292 3.509412 8.029898 4.423651 46 H 2.771804 4.805582 4.202198 8.590295 5.102659 47 H 2.697383 4.500991 4.416692 9.468552 5.611708 48 H 3.440366 5.716437 5.412409 10.249482 6.538374 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426806 1.399167 0.000000 25 C 2.414456 2.789205 2.407534 1.386114 0.000000 26 C 8.005672 9.042165 8.997692 7.904412 6.702319 27 C 8.678486 9.580645 9.337015 8.131222 7.056172 28 C 10.061683 10.963924 10.697471 9.471509 8.420897 29 C 10.818119 11.820051 11.680447 10.509924 9.377801 30 C 10.293776 11.396277 11.419278 10.342854 9.121072 31 C 8.937335 10.064292 10.147515 9.121753 7.867545 32 H 7.960977 8.394912 8.119175 7.370136 6.881537 33 H 9.047349 10.006024 10.068900 9.184588 8.136929 34 H 5.091059 5.977839 5.817873 4.708883 3.526334 35 H 6.793400 8.061469 8.385648 7.534656 6.162435 36 H 2.942690 4.262049 5.272450 5.281610 4.281380 37 H 1.084389 2.133380 3.385674 3.873482 3.402042 38 H 2.146805 1.083858 2.157662 3.408603 3.873039 39 H 3.873302 3.408710 2.157099 1.083981 2.147619 40 H 3.395757 3.872757 3.390708 2.142400 1.083569 41 H 8.238498 9.025723 8.650164 7.391631 6.418429 42 H 11.896108 12.886886 12.719261 11.529082 10.418897 43 H 11.021541 12.176216 12.282552 11.252443 9.997915 44 H 6.996603 8.148977 8.469365 7.717588 6.493429 45 H 5.341886 6.429247 6.724726 6.024475 4.851846 46 H 6.461411 7.448577 7.318926 6.159289 4.927798 47 H 6.817047 7.974668 8.117550 7.145095 5.828692 48 H 7.844022 8.946153 8.937921 7.824536 6.542471 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558352 5.490950 6.267633 7.034740 7.088501 33 H 3.051006 3.546371 3.921124 3.901392 3.445894 34 H 3.196726 3.609197 4.993517 5.876999 5.634877 35 H 2.758591 4.040290 4.998821 5.055938 4.099690 36 H 7.296782 8.315938 9.604808 10.031302 9.209698 37 H 8.304467 9.118011 10.486857 11.128937 10.480260 38 H 10.013478 10.596779 11.980948 12.806958 12.337466 39 H 8.131397 8.173748 9.460942 10.592137 10.566703 40 H 5.897952 6.137006 7.479972 8.485742 8.320019 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993511 4.929159 4.988486 4.059691 45 H 3.461371 4.469056 5.690005 6.121753 5.431176 46 H 3.332414 3.678404 4.770490 5.475870 5.248021 47 H 4.010069 4.742931 5.666537 5.989649 5.425134 48 H 2.668695 3.205904 3.956529 4.270613 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397936 0.000000 33 H 2.983415 4.162814 0.000000 34 H 4.434694 5.028106 4.942274 0.000000 35 H 2.824043 7.125560 4.716792 3.490239 0.000000 36 H 7.846220 8.838201 8.537196 5.234530 5.212478 37 H 9.101623 8.418638 9.218556 5.621523 6.806352 38 H 10.990827 9.141465 10.837524 6.998549 8.928201 39 H 9.422109 7.417987 9.465211 4.995666 8.072108 40 H 7.124532 6.528336 7.565158 2.751930 5.623894 41 H 3.367036 5.153586 4.130106 3.169736 4.522752 42 H 3.386795 7.792877 4.663366 6.930435 6.063196 43 H 2.135623 7.880927 3.960700 6.556437 4.572405 44 H 2.822172 5.161154 2.695136 3.633986 2.562065 45 H 4.114045 4.606102 3.796241 2.540240 3.070565 46 H 4.258803 7.390719 6.181469 2.647057 3.061419 47 H 4.432387 8.586990 6.758030 3.887984 2.512294 48 H 3.076409 7.832990 5.641116 3.742177 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336664 0.000000 38 H 4.726909 2.457289 0.000000 39 H 6.291948 4.957423 4.303632 0.000000 40 H 4.747565 4.298185 4.956598 2.472028 0.000000 41 H 8.218922 8.789520 10.064169 7.331679 5.454573 42 H 11.095223 12.212005 13.878305 11.570512 9.507126 43 H 9.719889 11.124348 13.085651 11.528669 9.238357 44 H 5.985353 6.999965 8.945101 8.242349 6.076061 45 H 4.836771 5.447638 7.241188 6.599015 4.561716 46 H 5.816433 6.898906 8.475489 6.380526 4.040477 47 H 5.392957 7.007434 8.908449 7.556082 5.157881 48 H 6.714257 8.125773 9.936630 8.085514 5.700048 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476356 5.985457 4.539445 0.000000 45 H 4.538416 7.176927 6.087823 1.771892 0.000000 46 H 3.518053 6.435693 6.082414 4.762044 4.411713 47 H 4.911842 6.909041 6.005501 4.906297 4.853282 48 H 3.563984 5.171796 4.573274 4.423883 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652253400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227686905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000181 -0.000006 -0.000011 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 0.000000134 0.000002034 0.000001299 2 9 0.000000254 0.000001714 0.000001137 3 9 -0.000001598 -0.000000545 -0.000000784 4 8 -0.000000940 -0.000000763 0.000000780 5 7 0.000000968 -0.000000386 0.000000071 6 7 0.000002008 -0.000000906 -0.000000541 7 7 0.000002062 -0.000001686 -0.000000247 8 7 -0.000000633 0.000000687 -0.000000398 9 7 -0.000000458 -0.000003464 -0.000002178 10 6 0.000002282 -0.000002050 -0.000000704 11 6 0.000001916 -0.000000837 0.000000297 12 6 0.000001158 -0.000000395 0.000000379 13 6 -0.000000481 0.000001183 -0.000000129 14 6 0.000000007 0.000001223 0.000001252 15 6 -0.000001527 0.000001811 0.000000718 16 6 0.000000426 0.000000343 0.000000879 17 6 0.000000068 0.000001384 0.000000969 18 6 0.000000121 0.000000362 0.000000139 19 6 0.000000920 -0.000001993 -0.000000875 20 6 0.000000184 -0.000000381 -0.000000187 21 6 0.000000785 -0.000000561 -0.000000522 22 6 0.000000416 -0.000001030 -0.000001130 23 6 -0.000000609 -0.000001821 -0.000001527 24 6 -0.000000928 -0.000001580 -0.000000986 25 6 -0.000001006 -0.000000715 -0.000000512 26 6 -0.000000079 0.000000327 0.000000390 27 6 -0.000000666 -0.000000345 -0.000000364 28 6 -0.000001588 0.000000045 -0.000000002 29 6 -0.000000422 0.000000749 0.000000010 30 6 -0.000000203 0.000001197 0.000000895 31 6 -0.000000357 0.000001462 0.000000899 32 1 0.000002350 -0.000002253 -0.000001069 33 1 0.000001655 0.000000053 0.000000136 34 1 -0.000000347 -0.000000130 -0.000000956 35 1 -0.000000536 0.000002248 0.000000881 36 1 0.000000436 0.000001652 0.000001070 37 1 0.000000874 0.000000247 0.000000430 38 1 0.000000958 -0.000001146 -0.000000360 39 1 -0.000000928 -0.000002276 -0.000001619 40 1 -0.000000965 -0.000000878 -0.000000833 41 1 -0.000001153 -0.000000499 -0.000000653 42 1 -0.000001111 0.000000720 0.000000333 43 1 -0.000000154 0.000001875 0.000001106 44 1 0.000001419 0.000001105 0.000000646 45 1 0.000001434 0.000000231 0.000000594 46 1 -0.000002107 0.000000863 0.000000074 47 1 -0.000002148 0.000001747 0.000000802 48 1 -0.000001893 0.000001379 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000914 RMS 0.000000191 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -6.79D-09 DEPred=-6.88D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 6.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00097 0.00220 0.00314 0.00438 0.00629 Eigenvalues --- 0.00746 0.00945 0.01216 0.01325 0.01519 Eigenvalues --- 0.01618 0.01839 0.01843 0.01902 0.02046 Eigenvalues --- 0.02127 0.02153 0.02158 0.02165 0.02203 Eigenvalues --- 0.02206 0.02239 0.02245 0.02257 0.02267 Eigenvalues --- 0.02304 0.02347 0.02406 0.02461 0.02570 Eigenvalues --- 0.02830 0.03035 0.03498 0.04240 0.04599 Eigenvalues --- 0.04894 0.05143 0.05331 0.05518 0.05602 Eigenvalues --- 0.05825 0.05909 0.06305 0.06642 0.07075 Eigenvalues --- 0.08036 0.08299 0.08526 0.09193 0.11605 Eigenvalues --- 0.12585 0.13604 0.14290 0.14754 0.15208 Eigenvalues --- 0.15740 0.15870 0.15936 0.15998 0.16009 Eigenvalues --- 0.16023 0.16063 0.16165 0.16932 0.17437 Eigenvalues --- 0.18497 0.18978 0.20192 0.20666 0.21305 Eigenvalues --- 0.21969 0.21991 0.22381 0.22630 0.23184 Eigenvalues --- 0.23459 0.23683 0.24229 0.24460 0.24837 Eigenvalues --- 0.24935 0.25289 0.25539 0.26488 0.27860 Eigenvalues --- 0.28157 0.29104 0.29804 0.30613 0.31455 Eigenvalues --- 0.31933 0.33122 0.33457 0.34095 0.34455 Eigenvalues --- 0.34573 0.34674 0.34954 0.35301 0.35432 Eigenvalues --- 0.35506 0.35557 0.35570 0.35678 0.35820 Eigenvalues --- 0.35839 0.36019 0.36250 0.36677 0.37414 Eigenvalues --- 0.37615 0.39707 0.40509 0.41755 0.42473 Eigenvalues --- 0.42813 0.43298 0.43983 0.44981 0.45710 Eigenvalues --- 0.45792 0.46719 0.46947 0.47644 0.48196 Eigenvalues --- 0.48264 0.48779 0.49703 0.50456 0.51149 Eigenvalues --- 0.52426 0.53356 0.54301 0.56691 0.59853 Eigenvalues --- 0.61493 0.65001 1.26951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-2.35769210D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20614 0.00620 0.03316 0.32140 0.43310 Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.498115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927919 6.677689 2 9 0 -2.006183 10.812510 2.835520 3 9 0 2.413183 9.468321 0.000852 4 8 0 1.073034 8.393394 4.472324 5 7 0 1.116858 11.170582 5.083984 6 7 0 2.152640 10.907545 5.912769 7 7 0 2.697532 12.553320 4.461004 8 7 0 -0.511490 7.358094 6.486379 9 7 0 3.789996 4.281159 11.977990 10 6 0 3.071306 11.761273 5.500727 11 6 0 1.461834 12.147093 4.227213 12 6 0 -0.104899 10.396318 5.145679 13 6 0 -0.064355 9.169084 4.193962 14 6 0 -1.365207 8.319712 4.372526 15 6 0 -1.374005 7.104568 3.433823 16 6 0 -1.499538 7.859486 5.800693 17 6 0 -2.209283 7.235605 8.040801 18 6 0 -0.891017 7.006890 7.765465 19 6 0 2.997874 4.743515 11.267997 20 6 0 0.109589 6.428522 8.681391 21 6 0 -0.108399 6.397948 10.064251 22 6 0 0.832849 5.842978 10.916279 23 6 0 2.017451 5.315481 10.389351 24 6 0 2.251134 5.348198 9.010225 25 6 0 1.300406 5.902000 8.167176 26 6 0 0.063031 9.652208 2.751846 27 6 0 1.188629 9.324936 1.997867 28 6 0 1.314197 9.798908 0.702246 29 6 0 0.354150 10.599522 0.106109 30 6 0 -0.774463 10.932148 0.846910 31 6 0 -0.898443 10.457611 2.141431 32 1 0 4.042945 11.818914 5.970655 33 1 0 0.791055 12.526727 3.470008 34 1 0 0.903510 7.945452 5.320821 35 1 0 -2.219671 8.957450 4.136192 36 1 0 -2.757827 7.022021 8.946016 37 1 0 -1.011515 6.825055 10.485986 38 1 0 0.658276 5.824794 11.985831 39 1 0 3.169726 4.939581 8.604965 40 1 0 1.475116 5.923593 7.098003 41 1 0 1.961697 8.704708 2.431013 42 1 0 0.486808 10.952841 -0.909177 43 1 0 -1.557592 11.555466 0.432302 44 1 0 -0.946569 11.044996 4.901389 45 1 0 -0.209760 10.061726 6.178065 46 1 0 -0.495090 6.482281 3.614994 47 1 0 -2.270834 6.503539 3.600151 48 1 0 -1.365156 7.427015 2.390263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904766 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648877 4.244152 4.790149 0.000000 5 N 5.472185 3.864866 5.515105 2.844086 0.000000 6 N 5.994979 5.174389 6.090157 3.092149 1.352375 7 N 7.660871 5.272338 5.430564 4.465883 2.190570 8 N 2.553166 5.243650 7.420838 2.763871 4.376448 9 N 9.348776 12.642745 13.124561 8.979275 10.106293 10 C 7.270099 5.812432 5.994946 4.048866 2.083856 11 C 6.606879 3.968005 5.093429 3.781733 1.344112 12 C 4.096407 3.020750 5.802686 2.419223 1.447751 13 C 4.035557 2.883906 4.879540 1.404576 2.488654 14 C 2.848971 2.997879 5.891270 2.441395 3.846333 15 C 3.717710 3.808733 5.631644 2.954244 5.045781 16 C 1.733180 4.215363 7.178850 2.944104 4.280486 17 C 1.717968 6.319055 9.539025 4.984789 5.940542 18 C 2.539573 6.326982 8.790086 4.077336 5.343991 19 C 8.191497 11.531693 12.231688 7.950333 9.115231 20 C 3.986025 7.607237 9.481491 4.743964 6.036809 21 C 4.704244 8.680120 10.819314 6.053696 7.005880 22 C 6.078562 9.902273 11.609785 6.934470 7.904410 23 C 6.760533 10.171889 11.194803 6.736222 7.952371 24 C 6.292494 9.279571 9.908101 5.590499 7.113516 25 C 4.975472 7.967007 8.980299 4.462138 6.107186 26 C 5.265366 2.373805 3.622844 2.358975 2.975714 27 C 6.429425 3.622342 2.346947 2.646521 3.596620 28 C 7.599837 4.074698 1.344996 4.030771 4.595656 29 C 7.843840 3.614723 2.351661 4.944454 5.068242 30 C 6.924219 2.342225 3.608282 4.796055 4.646153 31 C 5.600330 1.354548 4.065421 3.685211 3.637084 32 H 8.071105 6.887224 6.619664 4.774888 3.125460 33 H 6.764355 3.341505 4.901040 4.262463 2.133118 34 H 4.125935 4.781532 5.735880 0.974340 3.240845 35 H 2.849037 2.275648 6.231000 3.357536 4.114449 36 H 2.453816 7.229864 10.617895 6.047321 6.865788 37 H 4.432300 8.684399 11.342550 6.555087 7.252256 38 H 6.777207 10.756619 12.648902 7.951260 8.742040 39 H 7.114943 9.724599 9.752569 5.779590 7.445600 40 H 4.914985 7.361366 7.988405 3.627089 5.631653 41 H 6.571576 4.511156 2.587011 2.248018 3.719212 42 H 8.878007 4.500828 2.596705 5.987903 6.030120 43 H 7.363697 2.555127 4.506594 5.765472 5.379494 44 H 4.130235 2.333376 6.147285 3.360638 2.075294 45 H 3.542397 3.868257 6.737204 2.708957 2.046092 46 H 4.208204 4.652082 5.516929 2.616559 5.170733 47 H 3.467199 4.384283 6.609456 3.938743 5.954789 48 H 4.613290 3.474298 4.914475 3.348677 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474954 6.433532 0.000000 9 N 9.131091 11.230638 7.624179 0.000000 10 C 1.320067 1.359437 5.761590 9.920865 0.000000 11 C 2.203360 1.321600 5.650872 11.285735 2.088323 12 C 2.438496 3.602091 3.345683 9.962222 3.475261 13 C 3.300244 4.376343 2.955468 9.966891 4.273107 14 C 4.630818 5.868314 2.474251 10.036389 5.727113 15 C 5.748481 6.879056 3.182186 10.375035 6.761493 16 C 4.758322 6.437564 1.302996 8.884965 6.017186 17 C 6.085889 8.072787 2.305154 7.760255 7.403937 18 C 5.283128 7.386477 1.379655 6.861986 6.590387 19 C 8.209028 10.364286 6.481939 1.159880 9.083817 20 C 5.648094 7.875422 2.463315 5.387405 6.879435 21 C 6.533266 8.783976 3.726329 4.831220 7.726677 22 C 7.240635 9.496121 4.871020 3.508737 8.328572 23 C 7.164443 9.380519 5.079469 2.595287 8.158278 24 C 6.364768 8.532788 4.247537 3.509174 7.356411 25 C 5.555550 7.741301 2.868494 4.831924 6.676610 26 C 3.991713 4.275308 4.420381 11.307527 4.588487 27 C 4.331331 4.332008 5.187063 11.480839 4.663715 28 C 5.392737 4.860932 6.538111 12.795215 5.473913 29 C 6.086604 5.317318 7.208609 13.880501 6.150976 30 C 5.850766 5.267316 6.681813 13.746668 6.093882 31 C 4.871811 4.764813 5.351197 12.525491 5.361278 32 H 2.099332 2.151403 6.395918 9.642086 1.080850 33 H 3.231524 2.148821 6.124531 12.221653 3.147901 34 H 3.268749 5.018989 1.925030 8.128761 4.392288 35 H 5.106486 6.100382 3.316504 10.930580 6.141483 36 H 6.957771 8.970593 3.347953 7.718756 8.264945 37 H 6.898762 9.103322 4.065834 5.634891 8.117172 38 H 8.059129 10.298285 5.827807 3.491495 9.117077 39 H 6.625630 8.681268 4.887634 3.492213 7.495430 40 H 5.167552 7.238877 2.525565 5.645400 6.259203 41 H 4.124509 4.412950 4.937208 10.679664 4.471796 42 H 7.022535 6.023925 8.283300 14.882926 6.958452 43 H 6.649898 5.944092 7.440706 14.656574 6.867167 44 H 3.262956 3.968433 4.036673 10.874871 4.124995 45 H 2.523237 4.196271 2.737832 9.113295 3.756680 46 H 5.645636 6.911301 3.002028 9.651249 6.644014 47 H 6.656621 7.875632 3.486527 10.576428 7.732685 48 H 6.074293 6.860933 4.184694 11.331219 6.938514 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760475 2.549202 1.563820 0.000000 15 C 5.839393 3.921313 2.560317 1.535518 0.000000 16 C 5.443265 2.968093 2.521186 1.506490 2.487515 17 C 7.221030 4.774963 4.810118 3.917141 4.683920 18 C 6.669095 4.355397 4.256065 3.668841 4.359581 19 C 10.331749 8.891803 8.888468 8.909162 9.276970 20 C 7.373624 5.318897 5.260984 4.931322 5.495003 21 C 8.342021 6.338716 6.491643 6.137465 6.787020 22 C 9.213094 7.410270 7.553641 7.333918 7.902465 23 C 9.216919 7.603642 7.587293 7.527945 7.942429 24 C 8.350160 6.780053 6.569402 6.589087 6.879152 25 C 7.385835 5.594928 5.321921 5.229741 5.568059 26 C 3.218355 2.512436 1.526216 2.538112 3.003437 27 C 3.606826 3.567884 2.533198 3.629264 3.682269 28 C 4.238061 4.702640 3.806463 4.778930 4.684806 29 C 4.539322 5.064512 4.351074 5.133813 5.125905 30 C 4.231260 4.383474 3.849079 4.427614 4.658534 31 C 3.574317 3.107889 2.562985 3.125102 3.624822 32 H 3.132000 4.461947 5.200783 6.636756 7.616031 33 H 1.080474 2.854689 3.539718 4.812793 5.838545 34 H 4.377384 2.655994 1.924538 2.487249 3.074886 35 H 4.871918 2.749848 2.166452 1.092095 2.154447 36 H 8.144876 5.732928 5.869130 4.953807 5.683841 37 H 8.579848 6.488047 6.780940 6.303450 7.067002 38 H 10.040585 8.262503 8.509977 8.263263 8.882839 39 H 8.604060 7.243328 6.914110 7.064307 7.216188 40 H 6.853726 5.129647 4.619159 4.608366 4.789406 41 H 3.914871 3.808119 2.725531 3.871173 3.833143 42 H 5.362781 6.109101 5.433930 6.185444 6.093725 43 H 4.885520 5.066543 4.698368 5.102203 5.371529 44 H 2.733046 1.090353 2.190388 2.807512 4.226514 45 H 3.308898 1.090307 2.180508 2.762180 4.198941 46 H 6.024488 4.220773 2.782022 2.169588 1.092042 47 H 6.795272 4.715258 3.510882 2.171454 1.092338 48 H 5.800465 4.242325 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034754 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538520 4.939373 3.764810 2.453731 2.421042 25 C 4.155921 3.756646 2.486863 3.720023 1.399888 26 C 3.866644 6.243111 5.748417 10.258333 6.749357 27 C 4.882138 7.240730 6.554652 10.497529 7.363630 28 C 6.137802 8.534625 7.908691 11.833294 8.745132 29 C 6.585760 8.991467 8.551210 12.879046 9.539000 30 C 5.874261 8.214330 7.955353 12.693650 9.079828 31 C 4.527887 6.848518 6.598280 11.451043 7.747307 32 H 6.813594 8.023876 7.121861 8.900297 7.202479 33 H 5.697547 7.608558 7.193672 11.236417 8.050528 34 H 2.452000 4.194241 3.174510 7.071610 3.771580 35 H 2.120065 4.267415 4.329160 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822882 2.753566 2.729252 4.584709 2.161175 38 H 6.859452 5.077061 4.648564 2.675475 3.403656 39 H 6.179952 5.875691 4.633374 2.675764 3.404001 40 H 3.778790 4.023063 2.686563 4.593498 2.150984 41 H 4.904007 7.143183 6.283068 9.739455 6.904966 42 H 7.650932 10.059268 9.629037 13.897652 10.610879 43 H 6.517918 8.773549 8.655007 13.585552 9.854568 44 H 3.355889 5.095274 4.950991 9.787798 6.059349 45 H 2.579883 3.931265 3.509412 8.029925 4.423663 46 H 2.771802 4.805593 4.202188 8.590260 5.102637 47 H 2.697383 4.501009 4.416685 9.468518 5.611688 48 H 3.440366 5.716447 5.412404 10.249457 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042169 8.997691 7.904404 6.702310 27 C 8.678485 9.580642 9.337007 8.131208 7.056158 28 C 10.061682 10.963920 10.697462 9.471493 8.420882 29 C 10.818122 11.820052 11.680442 10.509911 9.377789 30 C 10.293784 11.396284 11.419278 10.342845 9.121062 31 C 8.937343 10.064301 10.147518 9.121747 7.867537 32 H 7.961034 8.394983 8.119246 7.370193 6.881577 33 H 9.047374 10.006058 10.068934 9.184613 8.136943 34 H 5.091056 5.977837 5.817870 4.708877 3.526324 35 H 6.793408 8.061475 8.385650 7.534652 6.162430 36 H 2.942683 4.262046 5.272455 5.281619 4.281390 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238493 9.025715 8.650151 7.391614 6.418414 42 H 11.896110 12.886887 12.719255 11.529068 10.418883 43 H 11.021551 12.176227 12.282556 11.252437 9.997905 44 H 6.996622 8.149001 8.469385 7.717599 6.493433 45 H 5.341908 6.429272 6.724749 6.024489 4.851854 46 H 6.461390 7.448550 7.318894 6.159254 4.927768 47 H 6.817027 7.974642 8.117519 7.145062 5.828664 48 H 7.844011 8.946136 8.937898 7.824508 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558332 5.490910 6.267585 7.034701 7.088479 33 H 3.051005 3.546368 3.921120 3.901388 3.445892 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758592 4.040296 4.998825 5.055940 4.099687 36 H 7.296771 8.315932 9.604802 10.031295 9.209687 37 H 8.304478 9.118016 10.486863 11.128948 10.480276 38 H 10.013486 10.596779 11.980948 12.806964 12.337479 39 H 8.131384 8.173729 9.460920 10.592117 10.566688 40 H 5.897934 6.136986 7.479950 8.485721 8.319999 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753123 3.993510 4.929158 4.988490 4.059699 45 H 3.461371 4.469050 5.690000 6.121754 5.431181 46 H 3.332410 3.678410 4.770496 5.475870 5.248014 47 H 4.010071 4.742940 5.666547 5.989654 5.425131 48 H 2.668698 3.205916 3.956540 4.270618 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397922 0.000000 33 H 2.983414 4.162814 0.000000 34 H 4.434692 5.028125 4.942290 0.000000 35 H 2.824039 7.125558 4.716780 3.490235 0.000000 36 H 7.846207 8.838182 8.537155 5.234515 5.212475 37 H 9.101639 8.418694 9.218583 5.621524 6.806366 38 H 10.990841 9.141544 10.837564 6.998549 8.928211 39 H 9.422098 7.418041 9.465233 4.995658 8.072100 40 H 7.124514 6.528359 7.565161 2.751912 5.623882 41 H 3.367036 5.153536 4.130102 3.169735 4.522759 42 H 3.386796 7.792835 4.663363 6.930433 6.063198 43 H 2.135623 7.880911 3.960700 6.556435 4.572400 44 H 2.822181 5.161156 2.695129 3.633990 2.562062 45 H 4.114051 4.606108 3.796239 2.540246 3.070571 46 H 4.258794 7.390707 6.181465 2.647036 3.061419 47 H 4.432382 8.586985 6.758025 3.887966 2.512297 48 H 3.076403 7.832978 5.641113 3.742164 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726901 2.457288 0.000000 39 H 6.291960 4.957422 4.303631 0.000000 40 H 4.747579 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789521 10.064162 7.331657 5.454554 42 H 11.095217 12.212016 13.878311 11.570490 9.507103 43 H 9.719877 11.124367 13.085668 11.528655 9.238337 44 H 5.985314 6.999988 8.945130 8.242357 6.076054 45 H 4.836735 5.447663 7.241218 6.599026 4.561714 46 H 5.816451 6.898893 8.475463 6.380487 4.040445 47 H 5.392983 7.007423 8.908424 7.556045 5.157853 48 H 6.714272 8.125770 9.936615 8.085481 5.700021 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476351 5.985461 4.539457 0.000000 45 H 4.538405 7.176928 6.087832 1.771894 0.000000 46 H 3.518067 6.435693 6.082404 4.762038 4.411708 47 H 4.911858 6.909046 6.005493 4.906295 4.853283 48 H 3.564003 5.171801 4.573265 4.423884 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662887628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238320440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000043 0.000010 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3624. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3624. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3669 3508. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 0.000001739 0.000001191 2 9 0.000000515 0.000001892 0.000001248 3 9 -0.000001567 -0.000000665 -0.000000773 4 8 -0.000000501 -0.000000424 -0.000000169 5 7 0.000001610 -0.000000372 0.000000011 6 7 0.000001607 -0.000001131 -0.000000416 7 7 0.000002278 -0.000001374 -0.000000388 8 7 -0.000000257 0.000000766 0.000000090 9 7 0.000000075 -0.000003032 -0.000001844 10 6 0.000002218 -0.000001802 -0.000000667 11 6 0.000001700 -0.000000713 0.000000020 12 6 0.000001004 0.000000264 0.000000430 13 6 -0.000000295 0.000000446 0.000000097 14 6 -0.000000499 0.000001314 0.000000794 15 6 -0.000001722 0.000001429 0.000000564 16 6 -0.000000232 0.000001043 0.000000666 17 6 0.000000050 0.000001193 0.000000841 18 6 -0.000000081 0.000000484 0.000000246 19 6 -0.000000425 -0.000002397 -0.000001855 20 6 -0.000000007 -0.000000304 -0.000000192 21 6 0.000000498 -0.000000382 -0.000000037 22 6 0.000000750 -0.000001111 -0.000000603 23 6 -0.000000045 -0.000001744 -0.000001089 24 6 -0.000000604 -0.000001749 -0.000000975 25 6 -0.000000535 -0.000000980 -0.000000735 26 6 -0.000000391 0.000000543 0.000000285 27 6 -0.000000890 -0.000000152 -0.000000278 28 6 -0.000001222 0.000000039 -0.000000197 29 6 -0.000000800 0.000000718 0.000000257 30 6 -0.000000271 0.000001372 0.000000801 31 6 -0.000000221 0.000001248 0.000000783 32 1 0.000002344 -0.000002414 -0.000001043 33 1 0.000001747 -0.000000039 0.000000346 34 1 -0.000000412 -0.000000332 -0.000000336 35 1 -0.000000252 0.000001872 0.000001076 36 1 0.000000430 0.000001494 0.000001050 37 1 0.000000936 0.000000202 0.000000321 38 1 0.000000929 -0.000001045 -0.000000530 39 1 -0.000001068 -0.000002225 -0.000001635 40 1 -0.000001033 -0.000000993 -0.000000829 41 1 -0.000001134 -0.000000706 -0.000000654 42 1 -0.000001040 0.000000760 0.000000272 43 1 -0.000000049 0.000001930 0.000001181 44 1 0.000001431 0.000000908 0.000000866 45 1 0.000001301 0.000000253 0.000000415 46 1 -0.000002057 0.000000762 0.000000062 47 1 -0.000002044 0.000001912 0.000000777 48 1 -0.000001956 0.000001505 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000503 RMS 0.000000102 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -4.27D-11 DEPred=-5.50D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00041 0.00112 0.00187 0.00323 Eigenvalues --- 0.00431 0.00840 0.00911 0.01091 0.01350 Eigenvalues --- 0.01630 0.01742 0.01848 0.01894 0.02046 Eigenvalues --- 0.02098 0.02134 0.02150 0.02161 0.02197 Eigenvalues --- 0.02204 0.02232 0.02239 0.02245 0.02274 Eigenvalues --- 0.02277 0.02313 0.02433 0.02470 0.02544 Eigenvalues --- 0.02718 0.02867 0.03175 0.04153 0.04561 Eigenvalues --- 0.04794 0.05199 0.05269 0.05402 0.05480 Eigenvalues --- 0.05582 0.05692 0.06253 0.06471 0.06929 Eigenvalues --- 0.08006 0.08756 0.08898 0.09115 0.11552 Eigenvalues --- 0.12219 0.13178 0.14492 0.14668 0.15048 Eigenvalues --- 0.15521 0.15813 0.15903 0.15981 0.16005 Eigenvalues --- 0.16021 0.16028 0.16181 0.16714 0.16980 Eigenvalues --- 0.17778 0.18614 0.19668 0.20461 0.20943 Eigenvalues --- 0.21631 0.21925 0.22060 0.22724 0.23031 Eigenvalues --- 0.23589 0.23793 0.24293 0.24459 0.24867 Eigenvalues --- 0.25041 0.25404 0.25674 0.26257 0.27141 Eigenvalues --- 0.28333 0.28897 0.29689 0.30156 0.31089 Eigenvalues --- 0.31837 0.32956 0.33670 0.33809 0.34514 Eigenvalues --- 0.34596 0.34638 0.34953 0.35004 0.35432 Eigenvalues --- 0.35504 0.35560 0.35580 0.35644 0.35802 Eigenvalues --- 0.35846 0.35995 0.36075 0.36996 0.37299 Eigenvalues --- 0.38015 0.39562 0.40514 0.41230 0.42232 Eigenvalues --- 0.42977 0.43200 0.43637 0.44377 0.45529 Eigenvalues --- 0.46014 0.46758 0.47076 0.47576 0.47983 Eigenvalues --- 0.48906 0.49384 0.49518 0.50579 0.51137 Eigenvalues --- 0.53099 0.53387 0.54329 0.56970 0.60043 Eigenvalues --- 0.60778 0.66018 1.28378 Eigenvalue 1 is 2.37D-10 Eigenvector: D50 D36 D38 D33 D35 1 -0.25081 0.23177 0.22869 0.21401 0.21093 D52 D30 D32 D101 D7 1 -0.19036 0.18743 0.18435 0.18392 -0.18151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-9.23748051D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.46027 0.51616 0.00049 -0.21048 0.23356 Iteration 1 RMS(Cart)= 0.00012793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46231 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00001 0.00001 2.11322 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00001 0.00000 1.86047 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00002 0.00002 1.91346 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91495 0.00000 0.00000 -0.00001 -0.00001 1.91493 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00001 0.00002 1.94421 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 0.00000 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 -0.00001 -0.00001 1.92293 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00002 0.00002 1.92881 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00001 0.00001 2.14656 A41 2.15175 0.00000 0.00000 -0.00001 -0.00001 2.15173 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00001 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10628 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 -0.00001 -0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09611 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 A85 3.14182 0.00000 -0.00001 0.00004 0.00003 3.14185 D1 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D2 3.12757 0.00000 0.00000 0.00005 0.00005 3.12762 D3 0.00805 0.00000 0.00000 0.00002 0.00002 0.00807 D4 -3.11316 0.00000 0.00000 -0.00001 -0.00001 -3.11317 D5 1.26609 0.00000 -0.00001 0.00005 0.00004 1.26613 D6 -0.84722 0.00000 -0.00001 0.00005 0.00004 -0.84719 D7 -2.94835 0.00000 -0.00001 0.00004 0.00003 -2.94831 D8 0.00503 0.00000 0.00000 0.00001 0.00001 0.00504 D9 3.08677 0.00000 0.00000 0.00001 0.00001 3.08678 D10 -0.00601 0.00000 0.00000 -0.00001 -0.00001 -0.00601 D11 -3.13995 0.00000 0.00000 -0.00002 -0.00002 -3.13997 D12 -3.08142 0.00000 0.00000 -0.00001 -0.00001 -3.08143 D13 0.06783 0.00000 0.00000 -0.00002 -0.00002 0.06780 D14 -1.58157 0.00000 0.00000 -0.00004 -0.00004 -1.58161 D15 2.56003 0.00000 -0.00001 -0.00002 -0.00003 2.56000 D16 0.51640 0.00000 0.00000 -0.00003 -0.00004 0.51636 D17 1.48721 0.00000 0.00000 -0.00004 -0.00004 1.48718 D18 -0.65437 0.00000 0.00000 -0.00003 -0.00003 -0.65440 D19 -2.69800 0.00000 0.00000 -0.00003 -0.00003 -2.69803 D20 -0.00261 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00081 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13763 0.00000 0.00000 0.00002 0.00001 3.13765 D26 -0.00855 0.00000 0.00000 0.00001 0.00001 -0.00854 D27 -3.13580 0.00000 0.00000 -0.00006 -0.00005 -3.13585 D28 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D29 -3.13626 0.00000 0.00000 0.00002 0.00001 -3.13624 D30 0.95378 0.00000 0.00000 -0.00008 -0.00009 0.95369 D31 3.07583 0.00000 0.00000 -0.00006 -0.00006 3.07576 D32 -1.09103 0.00000 0.00000 -0.00007 -0.00008 -1.09111 D33 3.07768 0.00000 0.00000 -0.00009 -0.00009 3.07759 D34 -1.08346 0.00000 0.00000 -0.00007 -0.00007 -1.08352 D35 1.03287 0.00000 0.00000 -0.00008 -0.00008 1.03279 D36 -1.11038 0.00000 0.00000 -0.00009 -0.00009 -1.11047 D37 1.01167 0.00000 0.00000 -0.00007 -0.00007 1.01160 D38 3.12800 0.00000 0.00000 -0.00008 -0.00008 3.12792 D39 -1.04274 0.00000 0.00000 -0.00003 -0.00003 -1.04277 D40 1.08906 0.00000 0.00000 -0.00003 -0.00003 1.08903 D41 -3.13098 0.00000 0.00000 -0.00003 -0.00003 -3.13101 D42 3.12803 0.00000 0.00000 -0.00005 -0.00005 3.12798 D43 -1.02336 0.00000 0.00000 -0.00005 -0.00005 -1.02341 D44 1.03978 0.00000 0.00000 -0.00005 -0.00005 1.03973 D45 1.02344 0.00000 0.00000 -0.00003 -0.00003 1.02341 D46 -3.12795 0.00000 0.00000 -0.00003 -0.00003 -3.12798 D47 -1.06481 0.00000 0.00000 -0.00003 -0.00003 -1.06484 D48 -0.02861 0.00000 0.00001 -0.00002 -0.00002 -0.02863 D49 -3.13842 0.00000 0.00001 -0.00001 0.00000 -3.13842 D50 2.04359 0.00000 0.00001 -0.00002 -0.00001 2.04358 D51 -1.06622 0.00000 0.00001 0.00000 0.00001 -1.06621 D52 -2.13094 0.00000 0.00001 -0.00004 -0.00003 -2.13097 D53 1.04244 0.00000 0.00001 -0.00002 -0.00001 1.04243 D54 1.00723 0.00000 0.00000 -0.00003 -0.00003 1.00721 D55 3.10364 0.00000 0.00000 -0.00004 -0.00004 3.10361 D56 -1.08913 0.00000 0.00000 -0.00002 -0.00002 -1.08915 D57 -1.13136 0.00000 0.00000 -0.00003 -0.00003 -1.13139 D58 0.96505 0.00000 0.00000 -0.00004 -0.00004 0.96501 D59 3.05546 0.00000 0.00000 -0.00003 -0.00003 3.05543 D60 3.08520 0.00000 0.00000 -0.00002 -0.00002 3.08519 D61 -1.10157 0.00000 0.00000 -0.00003 -0.00003 -1.10160 D62 0.98884 0.00000 0.00000 -0.00001 -0.00002 0.98883 D63 2.36968 0.00000 0.00002 -0.00001 0.00001 2.36969 D64 -0.78757 0.00000 0.00002 0.00007 0.00009 -0.78749 D65 -1.76451 0.00000 0.00002 0.00001 0.00003 -1.76448 D66 1.36142 0.00000 0.00002 0.00008 0.00010 1.36152 D67 0.30965 0.00000 0.00002 -0.00001 0.00001 0.30966 D68 -2.84760 0.00000 0.00002 0.00007 0.00009 -2.84752 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01467 D70 3.13761 0.00000 0.00000 -0.00003 -0.00003 3.13758 D71 3.10451 0.00000 0.00000 0.00002 0.00002 3.10452 D72 -0.02641 0.00000 0.00000 0.00000 0.00000 -0.02640 D73 2.83189 0.00000 -0.00001 -0.00005 -0.00007 2.83182 D74 -0.30745 0.00000 -0.00001 -0.00003 -0.00005 -0.30750 D75 -0.32087 0.00000 -0.00002 -0.00004 -0.00005 -0.32092 D76 2.82298 0.00000 -0.00002 -0.00002 -0.00004 2.82294 D77 3.13268 0.00000 0.00000 0.00001 0.00001 3.13269 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02739 D79 -0.01115 0.00000 0.00000 -0.00001 -0.00001 -0.01116 D80 3.11197 0.00000 0.00000 -0.00002 -0.00002 3.11195 D81 -3.13632 0.00000 0.00000 -0.00001 -0.00001 -3.13634 D82 -0.00131 0.00000 0.00000 0.00000 0.00001 -0.00130 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 0.00002 0.00002 -3.14067 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00002 0.00002 -3.11607 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01587 D89 3.13789 0.00000 0.00000 -0.00001 -0.00001 3.13788 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D93 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 -0.00002 -0.00002 -3.13502 D99 3.13837 0.00000 0.00000 0.00001 0.00001 3.13837 D100 0.00337 0.00000 0.00000 -0.00001 -0.00001 0.00336 D101 -3.10973 0.00000 0.00000 0.00002 0.00002 -3.10971 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 -0.00002 -0.00002 3.13881 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 -0.00002 -0.00001 3.10881 D107 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13277 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13910 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00002 0.00002 -3.13746 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14028 0.00000 0.00000 -0.00001 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 0.00002 0.00001 0.00072 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 -0.00003 -0.00003 3.13171 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000690 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-6.735538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992948 7.927845 6.677669 2 9 0 -2.006182 10.812515 2.835514 3 9 0 2.413227 9.468355 0.000900 4 8 0 1.072983 8.393331 4.472310 5 7 0 1.116857 11.170478 5.084072 6 7 0 2.152548 10.907423 5.912966 7 7 0 2.697646 12.553136 4.461210 8 7 0 -0.511541 7.358068 6.486327 9 7 0 3.790129 4.281416 11.977934 10 6 0 3.071285 11.761110 5.500993 11 6 0 1.461961 12.146950 4.227306 12 6 0 -0.104945 10.396275 5.145668 13 6 0 -0.064395 9.169039 4.193954 14 6 0 -1.365271 8.319702 4.372499 15 6 0 -1.374136 7.104582 3.433758 16 6 0 -1.499608 7.859426 5.800650 17 6 0 -2.209310 7.235540 8.040774 18 6 0 -0.891041 7.006864 7.765418 19 6 0 2.998003 4.743735 11.267921 20 6 0 0.109598 6.428549 8.681337 21 6 0 -0.108341 6.398056 10.064207 22 6 0 0.832943 5.843143 10.916227 23 6 0 2.017533 5.315632 10.389284 24 6 0 2.251167 5.348277 9.010150 25 6 0 1.300404 5.902018 8.167105 26 6 0 0.063016 9.652177 2.751845 27 6 0 1.188625 9.324916 1.997882 28 6 0 1.314222 9.798919 0.702275 29 6 0 0.354199 10.599558 0.106138 30 6 0 -0.774433 10.932167 0.846922 31 6 0 -0.898442 10.457604 2.141429 32 1 0 4.042877 11.818730 5.971020 33 1 0 0.791285 12.526583 3.470010 34 1 0 0.903433 7.945354 5.320787 35 1 0 -2.219719 8.957473 4.136199 36 1 0 -2.757836 7.021962 8.946003 37 1 0 -1.011440 6.825192 10.485952 38 1 0 0.658408 5.825022 11.985788 39 1 0 3.169754 4.939656 8.604877 40 1 0 1.475086 5.923569 7.097926 41 1 0 1.961688 8.704686 2.431034 42 1 0 0.486882 10.952906 -0.909135 43 1 0 -1.557548 11.555505 0.432314 44 1 0 -0.946564 11.044995 4.901304 45 1 0 -0.209911 10.061684 6.178044 46 1 0 -0.495227 6.482278 3.614888 47 1 0 -2.270969 6.503563 3.600107 48 1 0 -1.365315 7.427042 2.390200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904812 0.000000 3 F 8.728066 5.419684 0.000000 4 O 4.648880 4.244150 4.790140 0.000000 5 N 5.472176 3.864908 5.515110 2.844068 0.000000 6 N 5.994897 5.174433 6.090270 3.092185 1.352376 7 N 7.660866 5.272442 5.430574 4.465829 2.190570 8 N 2.553163 5.243624 7.420805 2.763829 4.376353 9 N 9.348764 12.642639 13.124387 8.979149 10.105983 10 C 7.270036 5.812511 5.995064 4.048869 2.083858 11 C 6.606916 3.968099 5.093357 3.781664 1.344114 12 C 4.096430 3.020723 5.802660 2.419237 1.447751 13 C 4.035570 2.883905 4.879539 1.404577 2.488659 14 C 2.848981 2.997867 5.891293 2.441407 3.846326 15 C 3.717697 3.808694 5.631701 2.954295 5.045799 16 C 1.733179 4.215375 7.178860 2.944107 4.280471 17 C 1.717973 6.319078 9.539019 4.984763 5.940472 18 C 2.539571 6.326965 8.790044 4.077284 5.343871 19 C 8.191487 11.531584 12.231506 7.950193 9.114917 20 C 3.986022 7.607190 9.481409 4.743879 6.036620 21 C 4.704238 8.680049 10.819204 6.053591 7.005631 22 C 6.078553 9.902182 11.609644 6.934345 7.904122 23 C 6.760523 10.171797 11.194651 6.736096 7.952089 24 C 6.292486 9.279496 9.907971 5.590390 7.113281 25 C 4.975467 7.966954 8.980203 4.462048 6.107000 26 C 5.265390 2.373808 3.622841 2.358968 2.975752 27 C 6.429446 3.622343 2.346947 2.646511 3.596640 28 C 7.599866 4.074699 1.344995 4.030762 4.595680 29 C 7.843881 3.614726 2.351657 4.944446 5.068276 30 C 6.924260 2.342225 3.608279 4.796048 4.646203 31 C 5.600367 1.354549 4.065419 3.685207 3.637137 32 H 8.071008 6.887305 6.619845 4.774909 3.125461 33 H 6.764458 3.341621 4.900834 4.262362 2.133123 34 H 4.125921 4.781533 5.735870 0.974343 3.240835 35 H 2.849051 2.275645 6.231042 3.357546 4.114436 36 H 2.453822 7.229893 10.617890 6.047294 6.865707 37 H 4.432295 8.684323 11.342441 6.554981 7.251997 38 H 6.777197 10.756517 12.648747 7.951128 8.741725 39 H 7.114935 9.724522 9.752428 5.779483 7.445374 40 H 4.914985 7.361330 7.988328 3.627019 5.631518 41 H 6.571591 4.511157 2.587011 2.248009 3.719204 42 H 8.878052 4.500830 2.596701 5.987895 6.030152 43 H 7.363745 2.555127 4.506591 5.765466 5.379548 44 H 4.130349 2.333307 6.147190 3.360644 2.075297 45 H 3.542343 3.868183 6.737210 2.709012 2.046096 46 H 4.208195 4.652028 5.516944 2.616597 5.170738 47 H 3.467163 4.384266 6.609536 3.938778 5.954797 48 H 4.613283 3.474254 4.914580 3.348761 5.237503 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474822 6.433406 0.000000 9 N 9.130688 11.230138 7.624166 0.000000 10 C 1.320069 1.359434 5.761450 9.920348 0.000000 11 C 2.203359 1.321597 5.650777 11.285354 2.088320 12 C 2.438503 3.602090 3.345652 9.962076 3.475266 13 C 3.300276 4.376347 2.955424 9.966773 4.273134 14 C 4.630809 5.868316 2.474240 10.036361 5.727113 15 C 5.748528 6.879085 3.182217 10.375107 6.761545 16 C 4.758271 6.437542 1.302992 8.884948 6.017142 17 C 6.085729 8.072690 2.305155 7.760242 7.403780 18 C 5.282933 7.386312 1.379652 6.861975 6.590183 19 C 8.208616 10.363796 6.481919 1.159880 9.083302 20 C 5.647817 7.875153 2.463309 5.387396 6.879127 21 C 6.532902 8.783629 3.726315 4.831209 7.726273 22 C 7.240229 9.495703 4.871001 3.508727 8.328101 23 C 7.164062 9.380090 5.079452 2.595286 8.157817 24 C 6.364462 8.532420 4.247528 3.509179 7.356031 25 C 5.555301 7.741015 2.868491 4.831925 6.676311 26 C 3.991801 4.275368 4.420340 11.307394 4.588584 27 C 4.331439 4.332036 5.187022 11.480686 4.663823 28 C 5.392854 4.860984 6.538075 12.795055 5.474045 29 C 6.086715 5.317412 7.208577 13.880349 6.151116 30 C 5.850866 5.267443 6.681780 13.746532 6.094019 31 C 4.871896 4.764923 5.351164 12.525367 5.361393 32 H 2.099332 2.151400 6.395762 9.641472 1.080849 33 H 3.231524 2.148812 6.124465 12.221317 3.147895 34 H 3.268764 5.018937 1.924978 8.128656 4.392272 35 H 5.106459 6.100402 3.316485 10.930535 6.141479 36 H 6.957586 8.970482 3.347957 7.718746 8.264761 37 H 6.898379 9.102976 4.065816 5.634880 8.116757 38 H 8.058686 10.297829 5.827786 3.491484 9.116561 39 H 6.625355 8.680894 4.887627 3.492229 7.495066 40 H 5.167387 7.238652 2.525575 5.645402 6.258988 41 H 4.124600 4.412915 4.937170 10.679504 4.471866 42 H 7.022647 6.024020 8.283270 14.882767 6.958597 43 H 6.649990 5.944237 7.440677 14.656444 6.867305 44 H 3.262957 3.968431 4.036703 10.874785 4.124993 45 H 2.523242 4.196276 2.737802 9.113207 3.756686 46 H 5.645687 6.911297 3.002072 9.651352 6.644056 47 H 6.656636 7.875656 3.486549 10.576522 7.732713 48 H 6.074397 6.861019 4.184727 11.331293 6.938631 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346465 1.553548 0.000000 14 C 4.760478 2.549190 1.563820 0.000000 15 C 5.839404 3.921317 2.560333 1.535522 0.000000 16 C 5.443267 2.968112 2.521189 1.506491 2.487511 17 C 7.220991 4.774959 4.810104 3.917148 4.683937 18 C 6.668984 4.355359 4.256020 3.668834 4.359611 19 C 10.331373 8.891652 8.888341 8.909127 9.277031 20 C 7.373425 5.318819 5.260910 4.931307 5.495050 21 C 8.341765 6.338596 6.491545 6.137438 6.787066 22 C 9.212780 7.410128 7.553527 7.333885 7.902517 23 C 9.216591 7.603510 7.587179 7.527915 7.942487 24 C 8.349874 6.779953 6.569307 6.589066 6.879213 25 C 7.385614 5.594858 5.321845 5.229728 5.568115 26 C 3.218372 2.512425 1.526215 2.538112 3.003440 27 C 3.606788 3.567869 2.533198 3.629277 3.682305 28 C 4.238032 4.702617 3.806463 4.778945 4.684840 29 C 4.539337 5.064484 4.351074 5.133825 5.125920 30 C 4.231329 4.383447 3.849077 4.427613 4.658517 31 C 3.574391 3.107869 2.562985 3.125096 3.624797 32 H 3.131996 4.461952 5.200818 6.636757 7.616096 33 H 1.080473 2.854692 3.539686 4.812803 5.838532 34 H 4.377335 2.656032 1.924539 2.487249 3.074914 35 H 4.871942 2.749808 2.166452 1.092095 2.154446 36 H 8.144832 5.732920 5.869117 4.953817 5.683863 37 H 8.579596 6.487912 6.780838 6.303417 7.067040 38 H 10.040245 8.262343 8.509852 8.263225 8.882890 39 H 8.603765 7.243236 6.914018 7.064289 7.216253 40 H 6.853547 5.129611 4.619106 4.608366 4.789466 41 H 3.914779 3.808107 2.725532 3.871196 3.833212 42 H 5.362792 6.109069 5.433930 6.185458 6.093743 43 H 4.885611 5.066515 4.698367 5.102200 5.371501 44 H 2.733052 1.090356 2.190382 2.807521 4.226507 45 H 3.308907 1.090307 2.180505 2.762129 4.198926 46 H 6.024463 4.220780 2.782018 2.169580 1.092041 47 H 6.795289 4.715254 3.510895 2.171459 1.092339 48 H 5.800515 4.242344 2.824974 2.174017 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226551 1.365997 0.000000 19 C 7.734797 6.613598 5.702099 0.000000 20 C 3.596569 2.537498 1.474664 4.227516 0.000000 21 C 4.716900 3.034755 2.503537 3.719553 1.400270 22 C 5.972882 4.411610 3.775442 2.453543 2.420880 23 C 6.316386 5.202668 4.266701 1.435406 2.792111 24 C 5.538508 4.939363 3.764802 2.453725 2.421037 25 C 4.155914 3.756639 2.486859 3.720016 1.399888 26 C 3.866647 6.243106 5.748376 10.258192 6.749284 27 C 4.882141 7.240718 6.554606 10.497366 7.363546 28 C 6.137809 8.534622 7.908651 11.833126 8.745053 29 C 6.585772 8.991476 8.551179 12.878888 9.538930 30 C 5.874269 8.214343 7.955325 12.693509 9.079766 31 C 4.527894 6.848528 6.598251 11.450914 7.747247 32 H 6.813534 8.023675 7.121620 8.899689 7.202121 33 H 5.697581 7.608586 7.193612 11.236090 8.050381 34 H 2.451991 4.194203 3.174449 7.071491 3.771494 35 H 2.120063 4.267420 4.329145 9.789876 5.699076 36 H 3.489660 1.079785 2.208831 6.611453 2.940131 37 H 4.822863 2.753575 2.729250 4.584710 2.161177 38 H 6.859429 5.077057 4.648555 2.675485 3.403650 39 H 6.179942 5.875681 4.633367 2.675759 3.403997 40 H 3.778792 4.023060 2.686565 4.593489 2.150989 41 H 4.904013 7.143165 6.283018 9.739284 6.904877 42 H 7.650946 10.059281 9.629008 13.897489 10.610811 43 H 6.517928 8.773571 8.654986 13.585419 9.854513 44 H 3.355969 5.095365 4.951034 9.787712 6.059349 45 H 2.579862 3.931215 3.509363 8.029828 4.423600 46 H 2.771800 4.805617 4.202232 8.590348 5.102706 47 H 2.697360 4.501012 4.416710 9.468602 5.611740 48 H 3.440372 5.716466 5.412436 10.249518 6.538407 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407624 1.399711 0.000000 24 C 2.789328 2.426805 1.399165 0.000000 25 C 2.414459 2.789204 2.407530 1.386111 0.000000 26 C 8.005580 9.042050 8.997568 7.904299 6.702228 27 C 8.678377 9.580508 9.336867 8.131085 7.056064 28 C 10.061577 10.963787 10.697320 9.471371 8.420791 29 C 10.818027 11.819929 11.680311 10.509799 9.377707 30 C 10.293697 11.396172 11.419160 10.342745 9.120988 31 C 8.937259 10.064195 10.147409 9.121655 7.867469 32 H 7.960559 8.394426 8.118704 7.369755 6.881237 33 H 9.047187 10.005811 10.068657 9.184360 8.136754 34 H 5.090958 5.977726 5.817759 4.708778 3.526235 35 H 6.793366 8.061426 8.385606 7.534621 6.162409 36 H 2.942697 4.262053 5.272454 5.281614 4.281387 37 H 1.084390 2.133379 3.385675 3.873484 3.402047 38 H 2.146799 1.083860 2.157667 3.408606 3.873039 39 H 3.873303 3.408712 2.157100 1.083983 2.147615 40 H 3.395763 3.872757 3.390704 2.142396 1.083570 41 H 8.238379 9.025575 8.650003 7.391485 6.418314 42 H 11.896015 12.886761 12.719120 11.528953 10.418801 43 H 11.021472 12.176122 12.282445 11.252344 9.997839 44 H 6.996587 8.148940 8.469321 7.717558 6.493423 45 H 5.341793 6.429154 6.724661 6.024445 4.851829 46 H 6.461462 7.448629 7.318979 6.159341 4.927846 47 H 6.817087 7.974712 8.117595 7.145135 5.828724 48 H 7.844054 8.946184 8.937956 7.824573 6.542506 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405782 1.385298 0.000000 29 C 2.825258 2.428925 1.384936 0.000000 30 C 2.443036 2.785958 2.380684 1.390396 0.000000 31 C 1.394891 2.378958 2.720462 2.394091 1.384318 32 H 5.558447 5.491055 6.267764 7.034882 7.088642 33 H 3.050958 3.546225 3.920965 3.901296 3.445900 34 H 3.196719 3.609186 4.993506 5.876991 5.634870 35 H 2.758609 4.040324 4.998860 5.055975 4.099708 36 H 7.296769 8.315921 9.604801 10.031310 9.209707 37 H 8.304379 9.117908 10.486758 11.128853 10.480187 38 H 10.013357 10.596635 11.980803 12.806828 12.337354 39 H 8.131276 8.173601 9.460790 10.591997 10.566582 40 H 5.897871 6.136911 7.479878 8.485656 8.319943 41 H 2.146070 1.081634 2.145965 3.402896 3.867485 42 H 3.908239 3.404929 2.147747 1.083161 2.162194 43 H 3.410147 3.868849 3.377208 2.162175 1.083383 44 H 2.753065 3.993440 4.929067 4.988388 4.059602 45 H 3.461361 4.469058 5.689997 6.121729 5.431140 46 H 3.332378 3.678405 4.770486 5.475843 5.247963 47 H 4.010088 4.742989 5.666604 5.989700 5.425144 48 H 2.668735 3.206002 3.956616 4.270659 3.875145 31 32 33 34 35 31 C 0.000000 32 H 6.398052 0.000000 33 H 2.983451 4.162806 0.000000 34 H 4.434690 5.028116 4.942227 0.000000 35 H 2.824052 7.125550 4.716831 3.490231 0.000000 36 H 7.846223 8.837941 8.537190 5.234476 5.212484 37 H 9.101552 8.418204 9.218412 5.621427 6.806316 38 H 10.990724 9.140930 10.837299 6.998435 8.928153 39 H 9.422002 7.417627 9.464957 4.995565 8.072072 40 H 7.124463 6.528123 7.564995 2.751840 5.623877 41 H 3.367037 5.153651 4.129916 3.169726 4.522792 42 H 3.386796 7.793027 4.663264 6.930426 6.063236 43 H 2.135621 7.881073 3.960758 6.556431 4.572417 44 H 2.822101 5.161152 2.695148 3.634038 2.562041 45 H 4.114011 4.606112 3.796256 2.540331 3.070463 46 H 4.258742 7.390769 6.181402 2.647061 3.061410 47 H 4.432382 8.587018 6.758039 3.887972 2.512309 48 H 3.076388 7.833118 5.641120 3.742220 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336678 0.000000 38 H 4.726911 2.457283 0.000000 39 H 6.291954 4.957426 4.303637 0.000000 40 H 4.747577 4.298193 4.956599 2.472020 0.000000 41 H 8.218898 8.789408 10.064012 7.331521 5.454473 42 H 11.095236 12.211920 13.878172 11.570366 9.507039 43 H 9.719907 11.124285 13.085551 11.528556 9.238287 44 H 5.985407 6.999946 8.945053 8.242311 6.076064 45 H 4.836676 5.447514 7.241076 6.599001 4.561732 46 H 5.816480 6.898955 8.475543 6.380575 4.040524 47 H 5.392993 7.007476 8.908497 7.556122 5.157912 48 H 6.714295 8.125802 9.936661 8.085552 5.700087 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518394 0.000000 44 H 4.476294 5.985352 4.539360 0.000000 45 H 4.538432 7.176900 6.087777 1.771898 0.000000 46 H 3.518102 6.435670 6.082346 4.762033 4.411726 47 H 4.911930 6.909100 6.005497 4.906298 4.853241 48 H 3.564126 5.171843 4.573234 4.423865 4.756476 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774682 1.771129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318809 0.0729720 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4743770952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4319203256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000174 -0.000013 0.000004 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1331 711. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000608 -0.000000159 0.000001664 2 9 0.000000169 0.000000819 -0.000000092 3 9 -0.000000552 -0.000001474 -0.000001288 4 8 -0.000003312 -0.000000761 0.000002426 5 7 0.000002977 0.000000469 -0.000002152 6 7 0.000000572 -0.000000267 -0.000000055 7 7 0.000004958 0.000001019 -0.000001153 8 7 0.000001216 -0.000002791 0.000001978 9 7 0.000001138 -0.000002274 -0.000002978 10 6 0.000002234 -0.000005050 0.000001441 11 6 -0.000001434 -0.000002067 -0.000000647 12 6 0.000000652 -0.000000106 0.000001737 13 6 0.000000705 0.000000418 -0.000002935 14 6 -0.000004134 -0.000002920 -0.000000693 15 6 0.000000200 0.000002719 0.000000485 16 6 0.000000757 0.000007889 -0.000001169 17 6 0.000000580 0.000003829 -0.000000614 18 6 -0.000001821 -0.000000545 0.000002616 19 6 -0.000002322 -0.000004480 0.000001561 20 6 0.000000155 0.000000369 -0.000000928 21 6 -0.000001295 0.000000375 -0.000002224 22 6 0.000002843 -0.000002089 0.000002685 23 6 0.000000458 -0.000001010 -0.000000810 24 6 0.000001780 -0.000002458 -0.000001731 25 6 -0.000001824 0.000000266 -0.000001563 26 6 -0.000003141 0.000002118 -0.000000166 27 6 -0.000000821 0.000000790 -0.000001873 28 6 -0.000000326 0.000000705 0.000000970 29 6 -0.000003327 0.000000157 0.000000519 30 6 -0.000000172 0.000002754 -0.000000337 31 6 0.000001610 0.000000990 0.000002130 32 1 0.000002786 -0.000002478 -0.000000979 33 1 0.000000285 0.000000002 0.000000644 34 1 -0.000000084 0.000001426 -0.000001142 35 1 -0.000000104 0.000002464 0.000000752 36 1 0.000001212 0.000001199 -0.000000078 37 1 0.000001559 -0.000000888 -0.000000420 38 1 0.000001878 -0.000001449 -0.000001289 39 1 -0.000001669 -0.000002075 -0.000000888 40 1 -0.000002099 -0.000001419 -0.000000243 41 1 -0.000000897 -0.000001622 -0.000000567 42 1 -0.000001010 0.000000690 0.000000256 43 1 0.000000397 0.000001600 0.000001279 44 1 0.000003174 -0.000000306 0.000002386 45 1 0.000002052 0.000001331 0.000000752 46 1 -0.000001388 -0.000000518 -0.000000228 47 1 -0.000001933 0.000002492 0.000000724 48 1 -0.000002072 0.000002316 0.000002239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007889 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005114 RMS 0.000001119 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= 8.82D-10 DEPred=-6.74D-11 R=-1.31D+01 Trust test=-1.31D+01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00133 0.00225 0.00324 0.00419 Eigenvalues --- 0.00453 0.00687 0.00828 0.00982 0.01131 Eigenvalues --- 0.01459 0.01749 0.01810 0.01813 0.01944 Eigenvalues --- 0.02015 0.02124 0.02152 0.02171 0.02173 Eigenvalues --- 0.02212 0.02219 0.02225 0.02236 0.02243 Eigenvalues --- 0.02264 0.02309 0.02344 0.02393 0.02512 Eigenvalues --- 0.02542 0.02880 0.03128 0.03335 0.04285 Eigenvalues --- 0.04573 0.04894 0.05263 0.05324 0.05498 Eigenvalues --- 0.05631 0.05783 0.05940 0.06173 0.06662 Eigenvalues --- 0.07705 0.07864 0.08490 0.09209 0.11189 Eigenvalues --- 0.13007 0.13718 0.14088 0.14625 0.14852 Eigenvalues --- 0.15582 0.15792 0.15922 0.15978 0.16008 Eigenvalues --- 0.16027 0.16055 0.16167 0.16988 0.17923 Eigenvalues --- 0.18545 0.18971 0.19285 0.20189 0.21068 Eigenvalues --- 0.21340 0.21764 0.22025 0.22658 0.23342 Eigenvalues --- 0.23430 0.23548 0.23940 0.24381 0.24782 Eigenvalues --- 0.24851 0.25210 0.25553 0.26633 0.27235 Eigenvalues --- 0.28381 0.29230 0.29518 0.30112 0.30707 Eigenvalues --- 0.31380 0.32776 0.33221 0.33502 0.34392 Eigenvalues --- 0.34592 0.34609 0.34818 0.34920 0.35401 Eigenvalues --- 0.35489 0.35541 0.35557 0.35574 0.35671 Eigenvalues --- 0.35785 0.35964 0.36237 0.36595 0.37123 Eigenvalues --- 0.37598 0.39586 0.39620 0.40594 0.41988 Eigenvalues --- 0.42840 0.43056 0.43490 0.44924 0.45254 Eigenvalues --- 0.45962 0.46011 0.47019 0.47243 0.47728 Eigenvalues --- 0.48351 0.48696 0.49279 0.49323 0.50950 Eigenvalues --- 0.52067 0.52615 0.53696 0.55881 0.59776 Eigenvalues --- 0.61148 0.64596 1.27001 Eigenvalue 1 is 5.56D-09 Eigenvector: D106 D101 D76 D60 D61 1 0.23269 -0.22233 -0.22169 0.21230 0.21017 D62 D74 D54 D55 D57 1 0.20492 -0.18752 0.18434 0.18222 0.18087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-6.46095245D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03793 0.38752 0.30863 0.00172 0.26420 Iteration 1 RMS(Cart)= 0.00017913 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 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24650 0.00000 -0.00001 -0.00001 -0.00002 3.24648 R3 2.55973 0.00000 0.00000 0.00000 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54168 R5 2.65427 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84124 0.00000 -0.00001 -0.00001 -0.00002 1.84123 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54001 0.00000 0.00000 -0.00001 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00001 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46230 0.00001 0.00001 -0.00001 0.00000 2.46230 R14 2.60716 0.00000 0.00001 0.00001 0.00002 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00002 -0.00002 2.95517 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90172 0.00000 -0.00001 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00002 0.00002 2.71254 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64405 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00001 2.63382 R44 2.63596 0.00000 -0.00001 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00001 0.00002 1.91281 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25531 0.00000 0.00000 -0.00001 -0.00001 2.25530 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78842 A7 1.78574 0.00000 0.00000 0.00000 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 -0.00001 0.00001 0.00000 2.14438 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 -0.00001 0.00001 0.00000 1.95449 A16 1.90045 0.00000 0.00000 -0.00002 -0.00002 1.90043 A17 1.86047 0.00000 -0.00001 0.00000 -0.00001 1.86046 A18 1.93141 0.00000 0.00001 0.00001 0.00002 1.93143 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00001 0.00001 1.89703 A21 1.91346 0.00000 -0.00002 -0.00002 -0.00004 1.91343 A22 1.92947 0.00000 -0.00001 -0.00001 -0.00002 1.92945 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86972 A24 1.91493 0.00000 0.00001 0.00001 0.00002 1.91495 A25 1.90812 0.00000 0.00001 0.00001 0.00002 1.90814 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A27 1.94421 0.00000 -0.00001 -0.00001 -0.00002 1.94418 A28 1.92661 0.00000 0.00000 0.00001 0.00001 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91481 0.00000 0.00001 -0.00001 -0.00001 1.91480 A31 1.90216 0.00000 0.00001 0.00001 0.00002 1.90218 A32 1.88997 0.00000 0.00000 0.00000 0.00001 1.88997 A33 1.92293 0.00000 0.00001 -0.00001 0.00000 1.92293 A34 1.92521 0.00000 0.00000 0.00001 0.00001 1.92522 A35 1.92881 0.00000 -0.00002 0.00001 -0.00001 1.92881 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14656 0.00000 -0.00001 -0.00002 -0.00003 2.14652 A41 2.15173 0.00000 0.00001 0.00002 0.00003 2.15176 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 -0.00001 0.00000 -0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07942 0.00000 -0.00001 0.00000 -0.00001 2.07941 A51 2.10628 0.00000 0.00000 0.00000 0.00001 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00001 0.00001 0.00001 2.09915 A56 2.09611 0.00000 0.00000 -0.00001 -0.00001 2.09609 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09184 A58 2.09277 0.00000 0.00000 0.00001 0.00001 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 -0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00001 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00001 2.10635 A64 2.08531 0.00000 -0.00001 0.00000 -0.00001 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00001 0.00001 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00001 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00001 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 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0.00000 0.00000 -0.00001 -0.00001 3.13922 D87 -3.11607 0.00000 -0.00002 -0.00001 -0.00002 -3.11610 D88 0.01587 0.00000 -0.00001 0.00000 -0.00001 0.01585 D89 3.13788 0.00000 0.00001 0.00001 0.00002 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13162 0.00000 -0.00001 0.00000 -0.00001 -3.13162 D93 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D94 0.00329 0.00000 0.00000 -0.00001 -0.00001 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00001 -0.00395 D96 3.14084 0.00000 0.00001 0.00000 0.00001 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13502 0.00000 0.00002 0.00000 0.00002 -3.13500 D99 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13836 D100 0.00336 0.00000 0.00001 0.00000 0.00001 0.00338 D101 -3.10971 0.00000 -0.00002 0.00001 -0.00001 -3.10972 D102 0.02731 0.00000 0.00000 0.00001 0.00001 0.02733 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13881 0.00000 0.00002 0.00000 0.00002 3.13883 D105 -0.02203 0.00000 -0.00001 -0.00001 -0.00002 -0.02205 D106 3.10881 0.00000 0.00001 -0.00001 0.00000 3.10881 D107 -3.13277 0.00000 -0.00002 -0.00001 -0.00003 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13910 0.00000 0.00001 0.00001 0.00002 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 -0.00001 0.00001 0.00000 0.00211 D112 -3.13746 0.00000 -0.00002 0.00000 -0.00002 -3.13748 D113 -3.14039 0.00000 -0.00001 -0.00001 -0.00001 -3.14040 D114 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00001 0.00001 0.00001 3.14028 D117 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14037 0.00000 -0.00001 -0.00001 -0.00002 -3.14039 D120 0.00007 0.00000 0.00000 0.00000 0.00001 0.00007 D121 3.13171 0.00000 0.00003 0.00001 0.00004 3.13174 D122 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00876 0.00000 0.00002 0.00000 0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000839 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-1.224936D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992937 7.927752 6.677619 2 9 0 -2.006170 10.812613 2.835584 3 9 0 2.413065 9.468294 0.000777 4 8 0 1.073005 8.393360 4.472274 5 7 0 1.116938 11.170511 5.084003 6 7 0 2.152721 10.907411 5.912774 7 7 0 2.697688 12.553116 4.460942 8 7 0 -0.511478 7.358145 6.486386 9 7 0 3.789972 4.281388 11.978171 10 6 0 3.071430 11.761068 5.500680 11 6 0 1.461954 12.146974 4.227200 12 6 0 -0.104847 10.396286 5.145694 13 6 0 -0.064375 9.169083 4.193944 14 6 0 -1.365230 8.319739 4.372528 15 6 0 -1.374062 7.104609 3.433804 16 6 0 -1.499542 7.859472 5.800680 17 6 0 -2.209340 7.235411 8.040717 18 6 0 -0.891036 7.006838 7.765441 19 6 0 2.997908 4.743707 11.268092 20 6 0 0.109582 6.428525 8.681388 21 6 0 -0.108505 6.397806 10.064229 22 6 0 0.832759 5.842905 10.916285 23 6 0 2.017473 5.315614 10.389406 24 6 0 2.251253 5.348470 9.010298 25 6 0 1.300511 5.902208 8.167222 26 6 0 0.062992 9.652228 2.751837 27 6 0 1.188558 9.324921 1.997822 28 6 0 1.314112 9.798922 0.702213 29 6 0 0.354091 10.599596 0.106117 30 6 0 -0.774487 10.932254 0.846955 31 6 0 -0.898460 10.457687 2.141467 32 1 0 4.043082 11.818669 5.970588 33 1 0 0.791177 12.526652 3.470019 34 1 0 0.903494 7.945423 5.320771 35 1 0 -2.219687 8.957505 4.136228 36 1 0 -2.757906 7.021746 8.945899 37 1 0 -1.011712 6.824748 10.485934 38 1 0 0.658115 5.824611 11.985824 39 1 0 3.169933 4.940009 8.605077 40 1 0 1.475299 5.923906 7.098064 41 1 0 1.961605 8.704644 2.430935 42 1 0 0.486735 10.952932 -0.909164 43 1 0 -1.557602 11.555613 0.432380 44 1 0 -0.946486 11.045020 4.901447 45 1 0 -0.209694 10.061660 6.178071 46 1 0 -0.495136 6.482327 3.614941 47 1 0 -2.270879 6.503567 3.600153 48 1 0 -1.365249 7.427062 2.390247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904830 0.000000 3 F 8.728021 5.419683 0.000000 4 O 4.648894 4.244156 4.790150 0.000000 5 N 5.472309 3.864877 5.515132 2.844067 0.000000 6 N 5.995094 5.174404 6.090201 3.092132 1.352379 7 N 7.660996 5.272326 5.430489 4.465792 2.190565 8 N 2.553166 5.243644 7.420836 2.763857 4.376363 9 N 9.348779 12.642746 13.124703 8.979348 10.106170 10 C 7.270216 5.812428 5.994930 4.048800 2.083847 11 C 6.606999 3.967997 5.093387 3.781662 1.344108 12 C 4.096525 3.020755 5.802691 2.419203 1.447753 13 C 4.035594 2.883903 4.879537 1.404581 2.488659 14 C 2.848952 2.997902 5.891256 2.441385 3.846330 15 C 3.717613 3.808769 5.631609 2.954223 5.045770 16 C 1.733180 4.215389 7.178835 2.944095 4.280487 17 C 1.717964 6.319103 9.539027 4.984819 5.940648 18 C 2.539573 6.327000 8.790100 4.077358 5.343991 19 C 8.191508 11.531678 12.231768 7.950368 9.115087 20 C 3.986025 7.607237 9.481521 4.743985 6.036752 21 C 4.704234 8.680147 10.819393 6.053772 7.005931 22 C 6.078555 9.902284 11.609872 6.934537 7.904408 23 C 6.760536 10.171870 11.194859 6.736245 7.952239 24 C 6.292505 9.279525 9.908108 5.590463 7.113271 25 C 4.975484 7.966968 8.980288 4.462089 6.106960 26 C 5.265385 2.373802 3.622845 2.358979 2.975733 27 C 6.429422 3.622341 2.346948 2.646521 3.596644 28 C 7.599830 4.074692 1.345000 4.030769 4.595674 29 C 7.843850 3.614720 2.351662 4.944457 5.068257 30 C 6.924246 2.342222 3.608281 4.796056 4.646163 31 C 5.600364 1.354545 4.065422 3.685212 3.637096 32 H 8.071226 6.887223 6.619657 4.774835 3.125454 33 H 6.764473 3.341495 4.900991 4.262399 2.133116 34 H 4.125957 4.781534 5.735876 0.974334 3.240804 35 H 2.849030 2.275673 6.230991 3.357530 4.114455 36 H 2.453809 7.229918 10.617897 6.047356 6.865923 37 H 4.432284 8.684461 11.342661 6.555204 7.252425 38 H 6.777199 10.756648 12.649017 7.951354 8.742100 39 H 7.114961 9.724534 9.752548 5.779515 7.445261 40 H 4.915008 7.361306 7.988340 3.626957 5.631318 41 H 6.571557 4.511154 2.587015 2.248015 3.719238 42 H 8.878013 4.500823 2.596708 5.987905 6.030137 43 H 7.363733 2.555123 4.506593 5.765474 5.379504 44 H 4.130388 2.333395 6.147294 3.360631 2.075281 45 H 3.542535 3.868265 6.737203 2.708927 2.046091 46 H 4.208118 4.652096 5.516866 2.616511 5.170686 47 H 3.467054 4.384349 6.609421 3.938714 5.954786 48 H 4.613200 3.474343 4.914454 3.348679 5.237460 6 7 8 9 10 6 N 0.000000 7 N 2.261227 0.000000 8 N 4.474850 6.433420 0.000000 9 N 9.130926 11.230463 7.624212 0.000000 10 C 1.320067 1.359441 5.761473 9.920675 0.000000 11 C 2.203368 1.321600 5.650773 11.285595 2.088322 12 C 2.438498 3.602083 3.345610 9.962145 3.475253 13 C 3.300254 4.376296 2.955451 9.966932 4.273081 14 C 4.630808 5.868271 2.474258 10.036443 5.727078 15 C 5.748460 6.878982 3.182230 10.375164 6.761434 16 C 4.758311 6.437541 1.302993 8.884989 6.017162 17 C 6.085993 8.072900 2.305156 7.760253 7.404046 18 C 5.283115 7.386464 1.379660 6.861997 6.590370 19 C 8.208838 10.364086 6.481959 1.159878 9.083600 20 C 5.648014 7.875346 2.463320 5.387415 6.879350 21 C 6.533319 8.784042 3.726338 4.831202 7.726742 22 C 7.240625 9.496123 4.871030 3.508710 8.328570 23 C 7.164268 9.380343 5.079478 2.595293 8.158085 24 C 6.364447 8.532459 4.247541 3.509215 7.356053 25 C 5.555255 7.741007 2.868496 4.831956 6.676289 26 C 3.991739 4.275257 4.420372 11.307587 4.588469 27 C 4.331366 4.331937 5.187055 11.480938 4.663693 28 C 5.392769 4.860855 6.538106 12.795322 5.473889 29 C 6.086632 5.317254 7.208610 13.880587 6.150956 30 C 5.850785 5.267267 6.681812 13.746718 6.093863 31 C 4.871828 4.764774 5.351190 12.525526 5.361263 32 H 2.099333 2.151402 6.395806 9.641873 1.080851 33 H 3.231531 2.148817 6.124446 12.221530 3.147898 34 H 3.268701 5.018892 1.925020 8.128830 4.392204 35 H 5.106486 6.100364 3.316500 10.930606 6.141467 36 H 6.957909 8.970753 3.347955 7.718739 8.265099 37 H 6.898954 9.103537 4.065850 5.634857 8.117392 38 H 8.059197 10.298373 5.827821 3.491435 9.117165 39 H 6.625187 8.680798 4.887640 3.492276 7.494919 40 H 5.167121 7.238445 2.525565 5.645442 6.258733 41 H 4.124549 4.412877 4.937194 10.679785 4.471775 42 H 7.022565 6.023864 8.283302 14.883020 6.958436 43 H 6.649916 5.944057 7.440706 14.656609 6.867155 44 H 3.262944 3.968426 4.036621 10.874776 4.124980 45 H 2.523229 4.196279 2.737722 9.113178 3.756677 46 H 5.645578 6.911174 3.002086 9.651419 6.643907 47 H 6.656598 7.875574 3.486565 10.576539 7.732631 48 H 6.074302 6.860880 4.184738 11.331366 6.938481 11 12 13 14 15 11 C 0.000000 12 C 2.522579 0.000000 13 C 3.346434 1.553543 0.000000 14 C 4.760443 2.549195 1.563810 0.000000 15 C 5.839342 3.921302 2.560302 1.535520 0.000000 16 C 5.443250 2.968098 2.521187 1.506487 2.487501 17 C 7.221133 4.775059 4.810159 3.917129 4.683849 18 C 6.669086 4.355402 4.256086 3.668846 4.359582 19 C 10.331586 8.891709 8.888481 8.909196 9.277071 20 C 7.373558 5.318857 5.260996 4.931332 5.495036 21 C 8.342073 6.338757 6.491700 6.137478 6.787027 22 C 9.213090 7.410270 7.553686 7.333936 7.902497 23 C 9.216771 7.603552 7.587297 7.527966 7.942507 24 C 8.349890 6.779883 6.569359 6.589104 6.879260 25 C 7.385590 5.594766 5.321873 5.229755 5.568156 26 C 3.218315 2.512438 1.526212 2.538106 3.003425 27 C 3.606779 3.567887 2.533195 3.629249 3.682235 28 C 4.238011 4.702639 3.806456 4.778919 4.684783 29 C 4.539280 5.064514 4.351070 5.133817 5.125910 30 C 4.231226 4.383473 3.849073 4.427626 4.658556 31 C 3.574287 3.107889 2.562979 3.125113 3.624840 32 H 3.131997 4.461943 5.200767 6.636727 7.615976 33 H 1.080473 2.854681 3.539676 4.812767 5.838503 34 H 4.377306 2.655962 1.924539 2.487244 3.074878 35 H 4.871906 2.749848 2.166441 1.092099 2.154461 36 H 8.145017 5.733045 5.869177 4.953792 5.683755 37 H 8.580027 6.488178 6.781040 6.303468 7.066976 38 H 10.040651 8.262549 8.510046 8.263284 8.882859 39 H 8.603681 7.243098 6.914037 7.064329 7.216332 40 H 6.853366 5.129405 4.619057 4.608381 4.789543 41 H 3.914825 3.808122 2.725527 3.871145 3.833084 42 H 5.362744 6.109102 5.433926 6.185447 6.093729 43 H 4.885498 5.066544 4.698363 5.102220 5.371561 44 H 2.733038 1.090352 2.190393 2.807535 4.226539 45 H 3.308903 1.090307 2.180498 2.762161 4.198916 46 H 6.024391 4.220735 2.781987 2.169582 1.092043 47 H 6.795239 4.715258 3.510872 2.171462 1.092338 48 H 5.800435 4.242334 2.824930 2.174008 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431262 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734833 6.613619 5.702123 0.000000 20 C 3.596578 2.537503 1.474666 4.227537 0.000000 21 C 4.716917 3.034747 2.503537 3.719560 1.400269 22 C 5.972904 4.411612 3.775450 2.453543 2.420888 23 C 6.316409 5.202683 4.266715 1.435415 2.792122 24 C 5.538523 4.939384 3.764815 2.453745 2.421044 25 C 4.155924 3.756659 2.486868 3.720037 1.399888 26 C 3.866643 6.243136 5.748433 10.258358 6.749371 27 C 4.882125 7.240742 6.554666 10.497580 7.363651 28 C 6.137791 8.534632 7.908704 11.833349 8.745153 29 C 6.585764 8.991486 8.551228 12.879088 9.539020 30 C 5.874273 8.214358 7.955371 12.693667 9.079840 31 C 4.527898 6.848550 6.598296 11.451049 7.747313 32 H 6.813574 8.023993 7.121849 8.900057 7.202396 33 H 5.697538 7.608654 7.193667 11.236273 8.050472 34 H 2.451995 4.194277 3.174538 7.071646 3.771608 35 H 2.120068 4.267406 4.329158 9.789938 5.699098 36 H 3.489652 1.079783 2.208825 6.611462 2.940130 37 H 4.822887 2.753551 2.729249 4.584708 2.161176 38 H 6.859457 5.077058 4.648566 2.675466 3.403660 39 H 6.179960 5.875708 4.633383 2.675776 3.404005 40 H 3.778796 4.023084 2.686573 4.593510 2.150985 41 H 4.903981 7.143184 6.283077 9.739521 6.904988 42 H 7.650934 10.059283 9.629055 13.897699 10.610900 43 H 6.517935 8.773580 8.655025 13.585558 9.854576 44 H 3.355921 5.095384 4.951005 9.787694 6.059312 45 H 2.579877 3.931376 3.509403 8.029797 4.423596 46 H 2.771788 4.805531 4.202202 8.590394 5.102691 47 H 2.697361 4.500889 4.416659 9.468607 5.611700 48 H 3.440358 5.716383 5.412410 10.249569 6.538399 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789325 2.426804 1.399169 0.000000 25 C 2.414451 2.789203 2.407536 1.386114 0.000000 26 C 8.005732 9.042217 8.997705 7.904375 6.702276 27 C 8.678554 9.580710 9.337041 8.131193 7.056132 28 C 10.061748 10.963988 10.697499 9.471485 8.420862 29 C 10.818181 11.820109 11.680469 10.509900 9.377771 30 C 10.293828 11.396320 11.419285 10.342819 9.121036 31 C 8.937383 10.064331 10.147517 9.121712 7.867502 32 H 7.961113 8.394989 8.119038 7.369800 6.881235 33 H 9.047419 10.006052 10.068804 9.184378 8.136731 34 H 5.091135 5.977906 5.817896 4.708846 3.526278 35 H 6.793405 8.061472 8.385651 7.534653 6.162431 36 H 2.942667 4.262037 5.272462 5.281636 4.281408 37 H 1.084389 2.133375 3.385671 3.873479 3.402041 38 H 2.146809 1.083859 2.157656 3.408600 3.873037 39 H 3.873299 3.408707 2.157099 1.083982 2.147622 40 H 3.395754 3.872754 3.390709 2.142398 1.083568 41 H 8.238569 9.025796 8.650197 7.391604 6.418386 42 H 11.896169 12.886945 12.719285 11.529061 10.418869 43 H 11.021587 12.176252 12.282554 11.252407 9.997879 44 H 6.996651 8.148987 8.469288 7.717439 6.493288 45 H 5.341937 6.429251 6.724624 6.024278 4.851647 46 H 6.461419 7.448609 7.319003 6.159396 4.927895 47 H 6.816988 7.974636 8.117584 7.145180 5.828772 48 H 7.844028 8.946179 8.937986 7.824622 6.542546 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405780 1.385295 0.000000 29 C 2.825258 2.428926 1.384937 0.000000 30 C 2.443034 2.785957 2.380681 1.390393 0.000000 31 C 1.394886 2.378957 2.720459 2.394091 1.384321 32 H 5.558322 5.490898 6.267570 7.034687 7.088464 33 H 3.050960 3.546315 3.921061 3.901336 3.445849 34 H 3.196724 3.609192 4.993510 5.876997 5.634874 35 H 2.758586 4.040285 4.998817 5.055946 4.099701 36 H 7.296801 8.315946 9.604811 10.031315 9.209718 37 H 8.304570 9.118119 10.486962 11.129039 10.480353 38 H 10.013558 10.596873 11.981041 12.807044 12.337535 39 H 8.131328 8.173684 9.460885 10.592083 10.566641 40 H 5.897855 6.136905 7.479883 8.485666 8.319943 41 H 2.146072 1.081635 2.145966 3.402900 3.867485 42 H 3.908238 3.404929 2.147750 1.083160 2.162190 43 H 3.410144 3.868848 3.377205 2.162171 1.083382 44 H 2.753133 3.993519 4.929162 4.988497 4.059706 45 H 3.461368 4.469046 5.689994 6.121753 5.431181 46 H 3.332375 3.678347 4.770447 5.475851 5.248012 47 H 4.010069 4.742911 5.666531 5.989676 5.425178 48 H 2.668704 3.205900 3.956533 4.270639 3.875192 31 32 33 34 35 31 C 0.000000 32 H 6.397912 0.000000 33 H 2.983377 4.162809 0.000000 34 H 4.434691 5.028052 4.942222 0.000000 35 H 2.824050 7.125547 4.716773 3.490231 0.000000 36 H 7.846243 8.838347 8.537285 5.234556 5.212464 37 H 9.101715 8.418939 9.218741 5.621640 6.806367 38 H 10.990891 9.141652 10.837620 6.998642 8.928210 39 H 9.422040 7.417471 9.464906 4.995590 8.072106 40 H 7.124448 6.527859 7.564853 2.751775 5.623889 41 H 3.367035 5.153527 4.130053 3.169726 4.522739 42 H 3.386795 7.792823 4.663316 6.930432 6.063203 43 H 2.135623 7.880902 3.960673 6.556434 4.572418 44 H 2.822190 5.161142 2.695124 3.633973 2.562092 45 H 4.114050 4.606108 3.796245 2.540198 3.070562 46 H 4.258789 7.390604 6.181380 2.647011 3.061425 47 H 4.432422 8.586930 6.758008 3.887945 2.512332 48 H 3.076438 7.832950 5.641090 3.742174 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726889 2.457289 0.000000 39 H 6.291984 4.957421 4.303626 0.000000 40 H 4.747607 4.298186 4.956596 2.472028 0.000000 41 H 8.218922 8.789632 10.064272 7.331613 5.454456 42 H 11.095233 12.212105 13.878392 11.570461 9.507054 43 H 9.719912 11.124434 13.085712 11.528607 9.238288 44 H 5.985446 7.000103 8.945156 8.242144 6.075852 45 H 4.836872 5.447799 7.241248 6.598753 4.561425 46 H 5.816374 6.898887 8.475509 6.380668 4.040618 47 H 5.392838 7.007328 8.908393 7.556217 5.158027 48 H 6.714190 8.125757 9.936647 8.085631 5.700153 41 42 43 44 45 41 H 0.000000 42 H 4.287926 0.000000 43 H 4.950461 2.518388 0.000000 44 H 4.476358 5.985467 4.539464 0.000000 45 H 4.538398 7.176927 6.087833 1.771899 0.000000 46 H 3.517973 6.435675 6.082414 4.762035 4.411658 47 H 4.911795 6.909068 6.005557 4.906340 4.853263 48 H 3.563963 5.171820 4.573311 4.423924 4.756471 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318877 0.0729702 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4690125881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4265557335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000166 -0.000048 0.000069 Rot= 1.000000 0.000002 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2369 82. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000001274 -0.000000265 -0.000000496 2 9 -0.000000506 0.000001946 0.000002814 3 9 -0.000003625 0.000000258 0.000000885 4 8 0.000000632 0.000001171 -0.000007341 5 7 -0.000002319 -0.000008510 0.000001594 6 7 0.000000288 0.000003318 -0.000006598 7 7 0.000003068 -0.000001962 0.000003979 8 7 -0.000001369 -0.000003517 0.000003341 9 7 0.000005584 -0.000004545 -0.000000705 10 6 0.000006854 0.000000676 -0.000000056 11 6 0.000004137 0.000000458 0.000000010 12 6 -0.000000374 0.000005951 0.000002989 13 6 0.000006192 -0.000001085 0.000003929 14 6 -0.000002945 0.000001632 -0.000002489 15 6 -0.000001978 0.000000413 0.000000307 16 6 -0.000002729 0.000004838 0.000001936 17 6 0.000002778 0.000003336 0.000003715 18 6 0.000000670 0.000000282 -0.000003744 19 6 -0.000011503 0.000000996 -0.000004934 20 6 -0.000000293 -0.000000220 0.000000497 21 6 0.000000489 0.000000273 0.000001210 22 6 0.000001111 -0.000001759 0.000000394 23 6 0.000005588 -0.000003530 -0.000002608 24 6 -0.000000199 -0.000001930 0.000001637 25 6 -0.000000335 -0.000001608 -0.000001473 26 6 0.000001995 -0.000000062 0.000000418 27 6 -0.000002402 0.000000418 0.000000576 28 6 0.000002526 -0.000001374 -0.000003617 29 6 -0.000001248 0.000000219 0.000001508 30 6 -0.000001396 0.000001386 0.000000737 31 6 -0.000000483 0.000001853 -0.000001649 32 1 0.000002009 -0.000003147 -0.000001646 33 1 0.000001147 -0.000000671 -0.000000892 34 1 -0.000001410 -0.000001473 0.000004048 35 1 0.000000757 -0.000000529 0.000001334 36 1 0.000000180 0.000001177 0.000001513 37 1 0.000000954 0.000000373 0.000000029 38 1 0.000000154 -0.000000727 -0.000000823 39 1 -0.000001632 -0.000001946 -0.000001971 40 1 -0.000001020 -0.000000834 -0.000000904 41 1 -0.000001015 -0.000000401 -0.000000875 42 1 -0.000000482 0.000000891 -0.000000160 43 1 0.000000035 0.000002017 0.000001404 44 1 -0.000000583 -0.000000610 0.000001058 45 1 0.000000582 0.000001181 -0.000000156 46 1 -0.000002452 0.000000809 -0.000000259 47 1 -0.000002280 0.000002494 0.000001100 48 1 -0.000001878 0.000002339 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011503 RMS 0.000002593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006025 RMS 0.000001285 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 5.34D-10 DEPred=-1.22D-09 R=-4.36D-01 Trust test=-4.36D-01 RLast= 4.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00212 0.00259 0.00381 0.00465 Eigenvalues --- 0.00519 0.00780 0.00873 0.01156 0.01279 Eigenvalues --- 0.01607 0.01741 0.01816 0.01868 0.01883 Eigenvalues --- 0.02060 0.02152 0.02155 0.02172 0.02191 Eigenvalues --- 0.02208 0.02211 0.02236 0.02241 0.02246 Eigenvalues --- 0.02286 0.02293 0.02356 0.02415 0.02472 Eigenvalues --- 0.02640 0.03131 0.03279 0.03848 0.04451 Eigenvalues --- 0.04898 0.05008 0.05264 0.05468 0.05595 Eigenvalues --- 0.05750 0.05799 0.06216 0.06692 0.07178 Eigenvalues --- 0.07311 0.07964 0.08492 0.09252 0.11448 Eigenvalues --- 0.12936 0.13740 0.14105 0.14613 0.14784 Eigenvalues --- 0.15595 0.15763 0.15921 0.15975 0.16011 Eigenvalues --- 0.16024 0.16050 0.16186 0.17003 0.17815 Eigenvalues --- 0.18146 0.19114 0.19683 0.20856 0.21244 Eigenvalues --- 0.21571 0.21997 0.22102 0.22673 0.23273 Eigenvalues --- 0.23410 0.23579 0.24071 0.24277 0.24785 Eigenvalues --- 0.24827 0.25177 0.25423 0.26675 0.27947 Eigenvalues --- 0.28470 0.29143 0.29397 0.30056 0.30718 Eigenvalues --- 0.31503 0.33021 0.33346 0.33834 0.34292 Eigenvalues --- 0.34600 0.34636 0.34840 0.34864 0.35371 Eigenvalues --- 0.35482 0.35523 0.35554 0.35574 0.35661 Eigenvalues --- 0.35743 0.35910 0.36106 0.36635 0.36928 Eigenvalues --- 0.37257 0.39499 0.40077 0.40415 0.42020 Eigenvalues --- 0.42853 0.42914 0.43356 0.44662 0.45072 Eigenvalues --- 0.45633 0.46062 0.46783 0.47233 0.47601 Eigenvalues --- 0.48270 0.48702 0.48905 0.49483 0.50954 Eigenvalues --- 0.52290 0.52716 0.53612 0.56208 0.59805 Eigenvalues --- 0.61056 0.65568 1.28315 Eigenvalue 1 is 4.25D-09 Eigenvector: D106 D101 D60 D62 D33 1 0.20463 -0.18898 0.18504 0.17834 -0.17524 D61 D34 D66 D35 D57 1 0.17166 -0.16980 0.16933 -0.16865 0.16276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-8.89990695D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12040 0.10601 0.30935 0.46922 -0.00498 Iteration 1 RMS(Cart)= 0.00010349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24648 0.00000 0.00001 0.00001 0.00002 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00000 -0.00001 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84123 0.00000 0.00001 -0.00001 0.00000 1.84123 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00001 0.00000 0.00001 2.54001 R9 2.73586 0.00000 0.00000 0.00000 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49747 R13 2.46230 0.00000 0.00000 0.00000 0.00001 2.46231 R14 2.60718 0.00000 -0.00001 -0.00001 -0.00002 2.60716 R15 2.19185 0.00001 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95517 0.00000 0.00002 0.00001 0.00002 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84686 R25 2.06377 0.00000 -0.00001 0.00000 -0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71254 -0.00001 -0.00001 -0.00002 -0.00003 2.71251 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 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0.00000 -0.00001 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00872 D124 -3.13979 0.00000 0.00001 -0.00002 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.440894D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992935 7.927813 6.677640 2 9 0 -2.006166 10.812575 2.835530 3 9 0 2.413114 9.468205 0.000812 4 8 0 1.073019 8.393421 4.472319 5 7 0 1.116873 11.170561 5.084048 6 7 0 2.152613 10.907483 5.912871 7 7 0 2.697652 12.553191 4.461084 8 7 0 -0.511491 7.358155 6.486392 9 7 0 3.790061 4.281279 11.977968 10 6 0 3.071342 11.761145 5.500837 11 6 0 1.461936 12.147033 4.227265 12 6 0 -0.104915 10.396345 5.145695 13 6 0 -0.064364 9.169121 4.193969 14 6 0 -1.365222 8.319755 4.372525 15 6 0 -1.374039 7.104624 3.433805 16 6 0 -1.499551 7.859495 5.800683 17 6 0 -2.209319 7.235501 8.040753 18 6 0 -0.891030 7.006880 7.765452 19 6 0 2.997929 4.743615 11.267972 20 6 0 0.109591 6.428545 8.681382 21 6 0 -0.108428 6.397895 10.064237 22 6 0 0.832835 5.842945 10.916259 23 6 0 2.017484 5.315546 10.389340 24 6 0 2.251195 5.348340 9.010225 25 6 0 1.300454 5.902119 8.167175 26 6 0 0.063031 9.652242 2.751855 27 6 0 1.188608 9.324926 1.997864 28 6 0 1.314155 9.798846 0.702223 29 6 0 0.354108 10.599456 0.106076 30 6 0 -0.774478 10.932139 0.846898 31 6 0 -0.898437 10.457654 2.141439 32 1 0 4.042971 11.818738 5.970790 33 1 0 0.791207 12.526684 3.470020 34 1 0 0.903499 7.945487 5.320817 35 1 0 -2.219686 8.957500 4.136208 36 1 0 -2.757876 7.021856 8.945945 37 1 0 -1.011580 6.824930 10.485969 38 1 0 0.658233 5.824705 11.985807 39 1 0 3.169821 4.939799 8.604962 40 1 0 1.475191 5.923776 7.098007 41 1 0 1.961674 8.704696 2.431010 42 1 0 0.486742 10.952727 -0.909230 43 1 0 -1.557607 11.555452 0.432282 44 1 0 -0.946555 11.045049 4.901365 45 1 0 -0.209826 10.061757 6.178077 46 1 0 -0.495152 6.482302 3.614990 47 1 0 -2.270894 6.503624 3.600103 48 1 0 -1.365152 7.427076 2.390246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904831 0.000000 3 F 8.728013 5.419686 0.000000 4 O 4.648894 4.244145 4.790135 0.000000 5 N 5.472246 3.864888 5.515210 2.844054 0.000000 6 N 5.994995 5.174405 6.090305 3.092122 1.352373 7 N 7.660941 5.272388 5.430665 4.465786 2.190573 8 N 2.553165 5.243650 7.420807 2.763863 4.376367 9 N 9.348782 12.642715 13.124498 8.979242 10.106150 10 C 7.270127 5.812464 5.995091 4.048791 2.083855 11 C 6.606968 3.968051 5.093502 3.781654 1.344114 12 C 4.096482 3.020739 5.802735 2.419228 1.447749 13 C 4.035591 2.883902 4.879540 1.404574 2.488639 14 C 2.848968 2.997885 5.891234 2.441394 3.846318 15 C 3.717651 3.808729 5.631561 2.954252 5.045770 16 C 1.733181 4.215385 7.178816 2.944104 4.280467 17 C 1.717972 6.319104 9.538999 4.984801 5.940569 18 C 2.539578 6.327003 8.790058 4.077341 5.343954 19 C 8.191503 11.531666 12.231625 7.950300 9.115094 20 C 3.986033 7.607242 9.481458 4.743958 6.036733 21 C 4.704261 8.680150 10.819311 6.053717 7.005854 22 C 6.078576 9.902289 11.609771 6.934478 7.904358 23 C 6.760544 10.171879 11.194758 6.736206 7.952260 24 C 6.292498 9.279539 9.908028 5.590457 7.113355 25 C 4.975474 7.966978 8.980226 4.462092 6.107033 26 C 5.265393 2.373805 3.622844 2.358962 2.975735 27 C 6.429426 3.622342 2.346947 2.646505 3.596671 28 C 7.599829 4.074700 1.344995 4.030756 4.595749 29 C 7.843840 3.614725 2.351662 4.944441 5.068350 30 C 6.924238 2.342223 3.608284 4.796041 4.646234 31 C 5.600369 1.354547 4.065423 3.685200 3.637122 32 H 8.071116 6.887254 6.619824 4.774811 3.125459 33 H 6.764478 3.341563 4.901050 4.262380 2.133123 34 H 4.125952 4.781527 5.735857 0.974336 3.240786 35 H 2.849043 2.275666 6.230984 3.357538 4.114446 36 H 2.453817 7.229923 10.617870 6.047336 6.865835 37 H 4.432323 8.684452 11.342572 6.555127 7.252280 38 H 6.777221 10.756646 12.648905 7.951279 8.742014 39 H 7.114939 9.724540 9.752459 5.779517 7.445390 40 H 4.914979 7.361312 7.988294 3.627000 5.631446 41 H 6.571572 4.511158 2.587007 2.248009 3.719246 42 H 8.877998 4.500829 2.596708 5.987891 6.030248 43 H 7.363723 2.555127 4.506595 5.765460 5.379582 44 H 4.130373 2.333343 6.147295 3.360638 2.075298 45 H 3.542453 3.868227 6.737264 2.708993 2.046089 46 H 4.208117 4.652095 5.516875 2.616591 5.170738 47 H 3.467115 4.384258 6.609355 3.938763 5.954777 48 H 4.613259 3.474303 4.914356 3.348661 5.237432 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474830 6.433418 0.000000 9 N 9.130894 11.230379 7.624167 0.000000 10 C 1.320066 1.359436 5.761453 9.920593 0.000000 11 C 2.203358 1.321602 5.650789 11.285550 2.088321 12 C 2.438494 3.602091 3.345649 9.962169 3.475258 13 C 3.300229 4.376301 2.955457 9.966857 4.273072 14 C 4.630784 5.868285 2.474260 10.036383 5.727072 15 C 5.748459 6.879016 3.182225 10.375063 6.761451 16 C 4.758268 6.437532 1.302997 8.884958 6.017129 17 C 6.085868 8.072808 2.305147 7.760261 7.403919 18 C 5.283041 7.386410 1.379652 6.861983 6.590289 19 C 8.208833 10.364042 6.481926 1.159880 9.083555 20 C 5.647962 7.875294 2.463311 5.387401 6.879277 21 C 6.533187 8.783910 3.726330 4.831216 7.726578 22 C 7.240529 9.496011 4.871017 3.508733 8.328434 23 C 7.164272 9.380317 5.079466 2.595279 8.158053 24 C 6.364542 8.532519 4.247532 3.509163 7.356120 25 C 5.555333 7.741060 2.868487 4.831916 6.676345 26 C 3.991741 4.275301 4.420371 11.307482 4.588497 27 C 4.331405 4.332016 5.187042 11.480784 4.663762 28 C 5.392860 4.861020 6.538086 12.795159 5.474032 29 C 6.086736 5.317459 7.208587 13.880452 6.151124 30 C 5.850858 5.267432 6.681797 13.746624 6.093991 31 C 4.871852 4.764859 5.351190 12.525451 5.361323 32 H 2.099332 2.151398 6.395762 9.641755 1.080849 33 H 3.231525 2.148824 6.124477 12.221498 3.147902 34 H 3.268674 5.018870 1.925025 8.128734 4.392174 35 H 5.106462 6.100389 3.316504 10.930567 6.141466 36 H 6.957768 8.970643 3.347946 7.718770 8.264951 37 H 6.898737 9.103329 4.065837 5.634890 8.117142 38 H 8.059054 10.298213 5.827803 3.491500 9.116975 39 H 6.625354 8.680921 4.887621 3.492207 7.495068 40 H 5.167280 7.238571 2.525554 5.645391 6.258876 41 H 4.124571 4.412910 4.937189 10.679608 4.471810 42 H 7.022694 6.024108 8.283274 14.882876 6.958639 43 H 6.649996 5.944238 7.440692 14.656534 6.867294 44 H 3.262960 3.968449 4.036679 10.874853 4.125004 45 H 2.523233 4.196277 2.737796 9.113274 3.756679 46 H 5.645630 6.911264 3.002055 9.651267 6.643981 47 H 6.656597 7.875596 3.486601 10.576512 7.732646 48 H 6.074272 6.860889 4.184721 11.331225 6.938473 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346439 1.553546 0.000000 14 C 4.760460 2.549194 1.563822 0.000000 15 C 5.839368 3.921310 2.560322 1.535518 0.000000 16 C 5.443255 2.968101 2.521193 1.506492 2.487508 17 C 7.221077 4.775019 4.810142 3.917142 4.683887 18 C 6.669062 4.355407 4.256073 3.668849 4.359589 19 C 10.331575 8.891753 8.888434 8.909156 9.276996 20 C 7.373540 5.318884 5.260978 4.931328 5.495026 21 C 8.341995 6.338743 6.491663 6.137480 6.787037 22 C 9.213031 7.410279 7.553648 7.333928 7.902484 23 C 9.216779 7.603611 7.587276 7.527950 7.942462 24 C 8.349962 6.779985 6.569361 6.589085 6.879195 25 C 7.385656 5.594860 5.321879 5.229738 5.568099 26 C 3.218346 2.512442 1.526213 2.538110 3.003429 27 C 3.606830 3.567910 2.533197 3.629247 3.682231 28 C 4.238130 4.702681 3.806463 4.778901 4.684737 29 C 4.539435 5.064555 4.351074 5.133782 5.125829 30 C 4.231358 4.383497 3.849075 4.427592 4.658480 31 C 3.574357 3.107892 2.562981 3.125099 3.624806 32 H 3.131996 4.461944 5.200746 6.636708 7.615981 33 H 1.080478 2.854692 3.539680 4.812791 5.838522 34 H 4.377293 2.655988 1.924533 2.487254 3.074906 35 H 4.871934 2.749835 2.166456 1.092096 2.154447 36 H 8.144949 5.732999 5.869159 4.953806 5.683797 37 H 8.579885 6.488109 6.780981 6.303472 7.067009 38 H 10.040555 8.262530 8.509994 8.263274 8.882852 39 H 8.603797 7.243225 6.914042 7.064293 7.216232 40 H 6.853485 5.129535 4.619083 4.608353 4.789456 41 H 3.914838 3.808147 2.725536 3.871162 3.833120 42 H 5.362924 6.109152 5.433931 6.185406 6.093632 43 H 4.885642 5.066567 4.698365 5.102182 5.371471 44 H 2.733058 1.090354 2.190382 2.807522 4.226515 45 H 3.308902 1.090306 2.180514 2.762160 4.198935 46 H 6.024471 4.220791 2.782048 2.169589 1.092042 47 H 6.795250 4.715252 3.510888 2.171453 1.092340 48 H 5.800435 4.242317 2.824922 2.174006 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226560 1.365996 0.000000 19 C 7.734810 6.613613 5.702107 0.000000 20 C 3.596580 2.537504 1.474667 4.227521 0.000000 21 C 4.716926 3.034767 2.503546 3.719553 1.400271 22 C 5.972908 4.411627 3.775453 2.453540 2.420886 23 C 6.316406 5.202687 4.266715 1.435399 2.792122 24 C 5.538516 4.939377 3.764810 2.453717 2.421043 25 C 4.155916 3.756647 2.486862 3.720013 1.399888 26 C 3.866647 6.243128 5.748419 10.258289 6.749346 27 C 4.882122 7.240726 6.554639 10.497474 7.363607 28 C 6.137778 8.534614 7.908674 11.833238 8.745106 29 C 6.585741 8.991465 8.551199 12.878998 9.538981 30 C 5.874254 8.214344 7.955352 12.693607 9.079817 31 C 4.527895 6.848546 6.598289 11.451005 7.747302 32 H 6.813523 8.023836 7.121738 8.899979 7.202289 33 H 5.697562 7.608638 7.193670 11.236274 8.050478 34 H 2.452003 4.194254 3.174517 7.071582 3.771578 35 H 2.120067 4.267418 4.329163 9.789912 5.699101 36 H 3.489655 1.079783 2.208824 6.611466 2.940133 37 H 4.822898 2.753584 2.729258 4.584710 2.161175 38 H 6.859458 5.077071 4.648564 2.675484 3.403653 39 H 6.179939 5.875689 4.633369 2.675753 3.403999 40 H 3.778776 4.023059 2.686559 4.593487 2.150984 41 H 4.903992 7.143174 6.283054 9.739399 6.904942 42 H 7.650907 10.059260 9.629022 13.897603 10.610857 43 H 6.517913 8.773570 8.655011 13.585515 9.854561 44 H 3.355939 5.095389 4.951049 9.787784 6.059379 45 H 2.579878 3.931317 3.509426 8.029904 4.423662 46 H 2.771775 4.805524 4.202171 8.590272 5.102640 47 H 2.697389 4.500978 4.416721 9.468598 5.611750 48 H 3.440368 5.716428 5.412411 10.249461 6.538373 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399710 0.000000 24 C 2.789324 2.426798 1.399162 0.000000 25 C 2.414454 2.789200 2.407534 1.386115 0.000000 26 C 8.005692 9.042170 8.997666 7.904355 6.702262 27 C 8.678490 9.580634 9.336971 8.131146 7.056097 28 C 10.061686 10.963912 10.697425 9.471428 8.420818 29 C 10.818134 11.820052 11.680412 10.509853 9.377731 30 C 10.293800 11.396288 11.419254 10.342795 9.121014 31 C 8.937365 10.064309 10.147499 9.121704 7.867497 32 H 7.960903 8.394805 8.118971 7.369849 6.881270 33 H 9.047381 10.006027 10.068826 9.184447 8.136796 34 H 5.091078 5.977847 5.817858 4.708841 3.526283 35 H 6.793417 8.061478 8.385648 7.534643 6.162421 36 H 2.942699 4.262063 5.272471 5.281627 4.281395 37 H 1.084389 2.133381 3.385677 3.873479 3.402042 38 H 2.146799 1.083859 2.157664 3.408598 3.873034 39 H 3.873298 3.408705 2.157097 1.083981 2.147615 40 H 3.395756 3.872752 3.390708 2.142402 1.083569 41 H 8.238496 9.025705 8.650114 7.391550 6.418351 42 H 11.896121 12.886887 12.719224 11.529008 10.418823 43 H 11.021573 12.176236 12.282537 11.252391 9.997862 44 H 6.996695 8.149053 8.469392 7.717566 6.493403 45 H 5.341948 6.429299 6.724743 6.024449 4.851808 46 H 6.461383 7.448548 7.318912 6.159290 4.927799 47 H 6.817071 7.974696 8.117601 7.145165 5.828763 48 H 7.844023 8.946146 8.937913 7.824527 6.542465 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825259 2.428925 1.384939 0.000000 30 C 2.443035 2.785958 2.380687 1.390397 0.000000 31 C 1.394889 2.378958 2.720465 2.394092 1.384318 32 H 5.558342 5.490959 6.267711 7.034857 7.088592 33 H 3.050970 3.546326 3.921132 3.901459 3.445970 34 H 3.196712 3.609177 4.993495 5.876981 5.634860 35 H 2.758604 4.040295 4.998815 5.055927 4.099681 36 H 7.296794 8.315930 9.604794 10.031298 9.209709 37 H 8.304516 9.118044 10.486892 11.128985 10.480318 38 H 10.013499 10.596784 11.980956 12.806980 12.337497 39 H 8.131305 8.173634 9.460821 10.592026 10.566607 40 H 5.897855 6.136889 7.479850 8.485629 8.319920 41 H 2.146073 1.081634 2.145962 3.402896 3.867485 42 H 3.908239 3.404930 2.147750 1.083161 2.162194 43 H 3.410146 3.868849 3.377210 2.162174 1.083382 44 H 2.753101 3.993502 4.929161 4.988494 4.059687 45 H 3.461380 4.469085 5.690046 6.121792 5.431194 46 H 3.332430 3.678403 4.770458 5.475827 5.247991 47 H 4.010054 4.742897 5.666461 5.989550 5.425048 48 H 2.668676 3.205851 3.956438 4.270513 3.875085 31 32 33 34 35 31 C 0.000000 32 H 6.397967 0.000000 33 H 2.983439 4.162812 0.000000 34 H 4.434682 5.028004 4.942209 0.000000 35 H 2.824051 7.125534 4.716816 3.490237 0.000000 36 H 7.846243 8.838164 8.537264 5.234531 5.212479 37 H 9.101684 8.418636 9.218653 5.621562 6.806381 38 H 10.990860 9.141406 10.837565 6.998568 8.928215 39 H 9.422026 7.417618 9.465002 4.995596 8.072079 40 H 7.124445 6.527993 7.564953 2.751827 5.623864 41 H 3.367038 5.153552 4.130028 3.169719 4.522762 42 H 3.386797 7.793036 4.663461 6.930416 6.063178 43 H 2.135622 7.881045 3.960817 6.556422 4.572392 44 H 2.822152 5.161166 2.695145 3.633996 2.562066 45 H 4.114045 4.606109 3.796249 2.540273 3.070528 46 H 4.258804 7.390663 6.181448 2.647070 3.061420 47 H 4.432347 8.586937 6.758006 3.888007 2.512278 48 H 3.076382 7.832929 5.641081 3.742162 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336665 0.000000 38 H 4.726916 2.457283 0.000000 39 H 6.291965 4.957420 4.303631 0.000000 40 H 4.747580 4.298185 4.956594 2.472022 0.000000 41 H 8.218910 8.789546 10.064166 7.331559 5.454452 42 H 11.095213 12.212052 13.878328 11.570396 9.507009 43 H 9.719907 11.124414 13.085692 11.528579 9.238264 44 H 5.985448 7.000102 8.945203 8.242284 6.075979 45 H 4.836801 5.447732 7.241261 6.598957 4.561627 46 H 5.816367 6.898872 8.475453 6.380530 4.040496 47 H 5.392934 7.007443 8.908464 7.556159 5.157975 48 H 6.714244 8.125781 9.936622 8.085494 5.700041 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476349 5.985472 4.539449 0.000000 45 H 4.538451 7.176974 6.087840 1.771899 0.000000 46 H 3.518073 6.435633 6.082375 4.762057 4.411726 47 H 4.911836 6.908919 6.005401 4.906292 4.853273 48 H 3.563950 5.171679 4.573199 4.423874 4.756467 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318828 0.0729705 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4684999000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4260431951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000000 0.000036 -0.000049 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3664 3566. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1364 734. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000001463 0.000000132 0.000002737 2 9 0.000000282 0.000002741 0.000002087 3 9 -0.000001218 -0.000000535 -0.000000712 4 8 0.000000509 0.000000278 -0.000000654 5 7 0.000002202 0.000003018 -0.000001758 6 7 0.000001793 -0.000002658 0.000000752 7 7 -0.000000466 -0.000001936 -0.000000511 8 7 -0.000000351 0.000000183 -0.000005356 9 7 -0.000000087 -0.000002609 -0.000002723 10 6 0.000004156 -0.000001043 -0.000000220 11 6 0.000001119 -0.000000134 -0.000002527 12 6 0.000001780 0.000001525 -0.000000704 13 6 -0.000001841 -0.000002039 0.000000312 14 6 0.000000447 0.000000419 0.000000813 15 6 -0.000002396 0.000000234 0.000000207 16 6 0.000000789 0.000002223 0.000002560 17 6 -0.000001751 0.000002130 0.000001607 18 6 -0.000000297 0.000001523 0.000000690 19 6 0.000002366 -0.000005383 0.000003657 20 6 -0.000000292 -0.000001300 0.000000340 21 6 0.000000425 0.000000229 -0.000002259 22 6 -0.000000479 -0.000000534 0.000001743 23 6 -0.000003029 0.000000481 -0.000002791 24 6 -0.000000550 -0.000001059 -0.000006085 25 6 -0.000000927 -0.000000390 -0.000000418 26 6 -0.000002111 0.000001713 -0.000000299 27 6 -0.000000873 0.000000681 -0.000001640 28 6 -0.000002914 0.000001099 -0.000000534 29 6 -0.000001098 0.000000716 0.000002328 30 6 0.000001247 0.000001344 -0.000001611 31 6 -0.000000170 -0.000001392 -0.000000350 32 1 0.000002566 -0.000002597 -0.000000340 33 1 0.000002926 -0.000000739 0.000002517 34 1 -0.000000676 -0.000001542 0.000002781 35 1 0.000000104 0.000002068 0.000001033 36 1 0.000000256 0.000001461 0.000001322 37 1 0.000001080 -0.000000334 0.000000428 38 1 0.000001615 -0.000001343 -0.000000569 39 1 -0.000000510 -0.000002375 -0.000001219 40 1 -0.000000956 -0.000001496 -0.000000419 41 1 -0.000001125 -0.000001313 -0.000000173 42 1 -0.000000868 0.000000843 0.000000593 43 1 -0.000000067 0.000002056 0.000001346 44 1 0.000002395 0.000000602 0.000002010 45 1 0.000000903 -0.000000188 0.000000177 46 1 -0.000001920 0.000000930 0.000000127 47 1 -0.000001253 0.000002278 0.000000717 48 1 -0.000002198 0.000002032 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005372 RMS 0.000000877 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -7.60D-10 DEPred=-1.44D-09 R= 5.27D-01 Trust test= 5.27D-01 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00205 0.00262 0.00346 0.00446 Eigenvalues --- 0.00619 0.00789 0.00915 0.01214 0.01413 Eigenvalues --- 0.01608 0.01716 0.01825 0.01915 0.01973 Eigenvalues --- 0.02087 0.02154 0.02159 0.02168 0.02174 Eigenvalues --- 0.02208 0.02215 0.02236 0.02245 0.02252 Eigenvalues --- 0.02296 0.02354 0.02375 0.02417 0.02490 Eigenvalues --- 0.02693 0.02962 0.03284 0.03557 0.04510 Eigenvalues --- 0.04879 0.04994 0.05338 0.05512 0.05627 Eigenvalues --- 0.05704 0.05862 0.06569 0.06851 0.07313 Eigenvalues --- 0.07948 0.08312 0.08560 0.09246 0.12047 Eigenvalues --- 0.13195 0.13772 0.14300 0.14563 0.14964 Eigenvalues --- 0.15478 0.15772 0.15916 0.15976 0.16002 Eigenvalues --- 0.16021 0.16050 0.16147 0.16945 0.17766 Eigenvalues --- 0.18207 0.19383 0.19799 0.21147 0.21414 Eigenvalues --- 0.21817 0.21981 0.22181 0.22867 0.23218 Eigenvalues --- 0.23459 0.23491 0.24221 0.24649 0.24793 Eigenvalues --- 0.24897 0.25249 0.25496 0.26900 0.28134 Eigenvalues --- 0.28599 0.29113 0.29341 0.30177 0.30986 Eigenvalues --- 0.31774 0.33062 0.33700 0.34334 0.34385 Eigenvalues --- 0.34597 0.34754 0.34878 0.35108 0.35466 Eigenvalues --- 0.35501 0.35534 0.35564 0.35573 0.35688 Eigenvalues --- 0.35792 0.35990 0.36338 0.36680 0.37159 Eigenvalues --- 0.38285 0.39487 0.39848 0.41005 0.42139 Eigenvalues --- 0.42701 0.43034 0.43325 0.44121 0.45047 Eigenvalues --- 0.45663 0.46232 0.47022 0.47445 0.47874 Eigenvalues --- 0.48371 0.48566 0.49336 0.49718 0.50902 Eigenvalues --- 0.52234 0.52899 0.53625 0.56215 0.59894 Eigenvalues --- 0.62312 0.65334 1.28324 Eigenvalue 1 is 1.27D-07 Eigenvector: D17 D19 D12 D18 D76 1 0.30624 0.29066 -0.23860 0.23097 -0.21313 D9 D50 D74 D75 D13 1 0.20256 -0.19447 -0.18951 -0.17392 -0.17020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-6.15127778D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04481 0.06072 0.02425 0.34902 0.52120 Iteration 1 RMS(Cart)= 0.00005301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24650 0.00000 -0.00001 0.00000 -0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60716 0.00000 0.00001 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71251 0.00001 0.00001 0.00000 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 0.00000 0.00001 0.00000 0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 -0.00001 0.00000 -0.00001 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95447 0.00000 0.00001 0.00000 0.00001 1.95448 A16 1.90045 0.00000 -0.00001 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89703 0.00000 -0.00001 0.00000 -0.00001 1.89703 A21 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86972 A24 1.91494 0.00000 0.00001 0.00000 0.00001 1.91495 A25 1.90814 0.00000 -0.00001 0.00000 -0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00001 2.14655 A41 2.15176 0.00000 -0.00001 0.00000 -0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11335 0.00000 -0.00001 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08791 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00001 0.00000 0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00001 2.09278 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09582 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09955 0.00000 0.00001 0.00000 0.00001 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00001 0.00001 0.00001 3.14157 A85 3.14182 0.00000 -0.00001 0.00000 -0.00001 3.14182 D1 0.00027 0.00000 0.00001 0.00000 0.00002 0.00028 D2 3.12755 0.00000 0.00001 0.00000 0.00001 3.12757 D3 0.00806 0.00000 0.00000 0.00000 -0.00001 0.00806 D4 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D5 1.26606 0.00000 0.00001 -0.00001 0.00001 1.26607 D6 -0.84724 0.00000 0.00001 -0.00001 0.00000 -0.84724 D7 -2.94836 0.00000 0.00000 0.00000 0.00000 -2.94836 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08673 0.00000 0.00003 0.00000 0.00003 3.08676 D10 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00601 D11 -3.13996 0.00000 0.00001 0.00000 0.00001 -3.13995 D12 -3.08138 0.00000 -0.00004 0.00000 -0.00004 -3.08142 D13 0.06785 0.00000 -0.00002 0.00000 -0.00002 0.06783 D14 -1.58157 0.00000 0.00000 -0.00001 -0.00001 -1.58159 D15 2.56004 0.00000 -0.00002 -0.00001 -0.00003 2.56001 D16 0.51640 0.00000 -0.00001 -0.00001 -0.00002 0.51638 D17 1.48717 0.00000 0.00004 -0.00001 0.00003 1.48720 D18 -0.65440 0.00000 0.00002 -0.00001 0.00001 -0.65439 D19 -2.69804 0.00000 0.00003 -0.00001 0.00002 -2.69802 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13763 D26 -0.00854 0.00000 -0.00001 0.00000 -0.00002 -0.00856 D27 -3.13578 0.00000 -0.00002 0.00000 -0.00002 -3.13579 D28 0.01516 0.00000 0.00001 0.00000 0.00001 0.01517 D29 -3.13627 0.00000 0.00001 0.00001 0.00002 -3.13625 D30 0.95373 0.00000 0.00004 -0.00001 0.00003 0.95376 D31 3.07578 0.00000 0.00004 -0.00001 0.00003 3.07581 D32 -1.09107 0.00000 0.00004 -0.00001 0.00003 -1.09104 D33 3.07762 0.00000 0.00005 -0.00001 0.00004 3.07766 D34 -1.08351 0.00000 0.00005 -0.00001 0.00004 -1.08347 D35 1.03282 0.00000 0.00005 -0.00001 0.00004 1.03286 D36 -1.11042 0.00000 0.00003 0.00000 0.00003 -1.11039 D37 1.01163 0.00000 0.00003 -0.00001 0.00003 1.01166 D38 3.12796 0.00000 0.00003 -0.00001 0.00003 3.12799 D39 -1.04274 0.00000 0.00000 0.00000 0.00000 -1.04274 D40 1.08905 0.00000 0.00001 0.00000 0.00001 1.08905 D41 -3.13099 0.00000 0.00001 0.00000 0.00000 -3.13099 D42 3.12801 0.00000 0.00001 0.00000 0.00001 3.12802 D43 -1.02338 0.00000 0.00002 0.00000 0.00001 -1.02337 D44 1.03977 0.00000 0.00001 0.00000 0.00001 1.03978 D45 1.02342 0.00000 0.00002 0.00000 0.00001 1.02343 D46 -3.12798 0.00000 0.00002 0.00000 0.00002 -3.12796 D47 -1.06483 0.00000 0.00002 0.00000 0.00002 -1.06481 D48 -0.02858 0.00000 -0.00002 0.00000 -0.00002 -0.02860 D49 -3.13842 0.00000 0.00001 0.00000 0.00001 -3.13841 D50 2.04363 0.00000 -0.00004 0.00000 -0.00004 2.04360 D51 -1.06621 0.00000 0.00000 0.00000 0.00000 -1.06621 D52 -2.13089 0.00000 -0.00003 0.00000 -0.00003 -2.13093 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00727 0.00000 -0.00004 0.00000 -0.00004 1.00723 D55 3.10368 0.00000 -0.00004 0.00000 -0.00004 3.10364 D56 -1.08909 0.00000 -0.00004 0.00000 -0.00004 -1.08913 D57 -1.13132 0.00000 -0.00004 0.00000 -0.00004 -1.13136 D58 0.96509 0.00000 -0.00004 0.00000 -0.00004 0.96505 D59 3.05550 0.00000 -0.00004 0.00000 -0.00004 3.05546 D60 3.08525 0.00000 -0.00005 0.00000 -0.00005 3.08520 D61 -1.10152 0.00000 -0.00004 0.00000 -0.00005 -1.10157 D62 0.98889 0.00000 -0.00005 0.00000 -0.00005 0.98884 D63 2.36976 0.00000 -0.00005 0.00002 -0.00004 2.36973 D64 -0.78750 0.00000 -0.00005 0.00001 -0.00004 -0.78754 D65 -1.76442 0.00000 -0.00005 0.00002 -0.00004 -1.76446 D66 1.36150 0.00000 -0.00005 0.00001 -0.00004 1.36146 D67 0.30973 0.00000 -0.00005 0.00001 -0.00003 0.30970 D68 -2.84753 0.00000 -0.00005 0.00001 -0.00003 -2.84757 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13761 0.00000 0.00000 0.00000 -0.00001 3.13761 D71 3.10452 0.00000 -0.00001 0.00000 -0.00001 3.10451 D72 -0.02640 0.00000 -0.00001 -0.00001 -0.00001 -0.02641 D73 2.83190 0.00000 -0.00002 0.00001 -0.00001 2.83189 D74 -0.30745 0.00000 -0.00001 0.00001 0.00000 -0.30745 D75 -0.32086 0.00000 -0.00002 0.00002 -0.00001 -0.32087 D76 2.82297 0.00000 -0.00001 0.00002 0.00001 2.82298 D77 3.13267 0.00000 0.00001 0.00001 0.00002 3.13269 D78 -0.02740 0.00000 0.00001 0.00001 0.00002 -0.02738 D79 -0.01115 0.00000 0.00000 0.00000 0.00000 -0.01114 D80 3.11197 0.00000 0.00000 0.00000 0.00001 3.11197 D81 -3.13632 0.00000 -0.00001 -0.00001 -0.00002 -3.13633 D82 -0.00129 0.00000 -0.00001 0.00000 -0.00002 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 0.00000 0.00000 -0.00001 -3.14070 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11608 0.00000 -0.00001 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13788 0.00000 0.00001 0.00000 0.00001 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D94 0.00330 0.00000 -0.00001 0.00000 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00001 0.00000 0.00001 0.00337 D101 -3.10978 0.00000 0.00005 0.00000 0.00005 -3.10972 D102 0.02727 0.00000 0.00004 0.00000 0.00004 0.02731 D103 0.00177 0.00000 0.00002 0.00000 0.00002 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02202 0.00000 -0.00001 0.00000 -0.00002 -0.02203 D106 3.10888 0.00000 -0.00005 0.00000 -0.00005 3.10882 D107 -3.13281 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13913 0.00000 -0.00001 0.00000 -0.00001 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13749 0.00000 0.00001 0.00000 0.00001 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00080 0.00000 -0.00001 0.00000 -0.00001 -0.00081 D116 3.14029 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14115 D119 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13177 0.00000 -0.00003 0.00000 -0.00003 3.13174 D122 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.462899D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927848 6.677662 2 9 0 -2.006176 10.812543 2.835538 3 9 0 2.413150 9.468300 0.000832 4 8 0 1.073019 8.393375 4.472310 5 7 0 1.116883 11.170546 5.084004 6 7 0 2.152645 10.907491 5.912809 7 7 0 2.697598 12.553245 4.461043 8 7 0 -0.511499 7.358101 6.486373 9 7 0 3.790042 4.281284 11.978006 10 6 0 3.071337 11.761196 5.500777 11 6 0 1.461895 12.147044 4.227232 12 6 0 -0.104892 10.396306 5.145684 13 6 0 -0.064363 9.169079 4.193958 14 6 0 -1.365223 8.319718 4.372521 15 6 0 -1.374040 7.104585 3.433803 16 6 0 -1.499553 7.859475 5.800682 17 6 0 -2.209307 7.235537 8.040773 18 6 0 -0.891030 7.006868 7.765450 19 6 0 2.997908 4.743613 11.268007 20 6 0 0.109585 6.428524 8.681382 21 6 0 -0.108418 6.397931 10.064239 22 6 0 0.832842 5.842991 10.916273 23 6 0 2.017471 5.315544 10.389355 24 6 0 2.251166 5.348279 9.010231 25 6 0 1.300426 5.902050 8.167176 26 6 0 0.063021 9.652210 2.751844 27 6 0 1.188607 9.324924 1.997854 28 6 0 1.314174 9.798902 0.702236 29 6 0 0.354138 10.599537 0.106110 30 6 0 -0.774465 10.932178 0.846922 31 6 0 -0.898446 10.457633 2.141440 32 1 0 4.042969 11.818818 5.970720 33 1 0 0.791137 12.526688 3.470014 34 1 0 0.903497 7.945442 5.320812 35 1 0 -2.219682 8.957467 4.136198 36 1 0 -2.757854 7.021925 8.945979 37 1 0 -1.011554 6.825001 10.485966 38 1 0 0.658260 5.824792 11.985824 39 1 0 3.169779 4.939700 8.604978 40 1 0 1.475146 5.923657 7.098005 41 1 0 1.961668 8.704680 2.430991 42 1 0 0.486795 10.952862 -0.909173 43 1 0 -1.557586 11.555513 0.432323 44 1 0 -0.946548 11.045002 4.901393 45 1 0 -0.209765 10.061708 6.178067 46 1 0 -0.495131 6.482286 3.614961 47 1 0 -2.270875 6.503564 3.600129 48 1 0 -1.365195 7.427044 2.390247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904799 0.000000 3 F 8.728038 5.419686 0.000000 4 O 4.648887 4.244154 4.790149 0.000000 5 N 5.472231 3.864876 5.515124 2.844076 0.000000 6 N 5.995007 5.174399 6.090205 3.092152 1.352375 7 N 7.660919 5.272361 5.430587 4.465859 2.190570 8 N 2.553165 5.243647 7.420833 2.763864 4.376414 9 N 9.348778 12.642714 13.124544 8.979253 10.106185 10 C 7.270132 5.812450 5.994996 4.048856 2.083856 11 C 6.606935 3.968025 5.093428 3.781708 1.344113 12 C 4.096456 3.020747 5.802692 2.419223 1.447751 13 C 4.035577 2.883907 4.879540 1.404576 2.488653 14 C 2.848971 2.997885 5.891266 2.441395 3.846333 15 C 3.717681 3.808736 5.631630 2.954247 5.045780 16 C 1.733180 4.215372 7.178846 2.944104 4.280486 17 C 1.717969 6.319075 9.539025 4.984795 5.940565 18 C 2.539573 6.326986 8.790083 4.077336 5.343976 19 C 8.191499 11.531666 12.231674 7.950313 9.115132 20 C 3.986025 7.607231 9.481487 4.743957 6.036766 21 C 4.704243 8.680116 10.819317 6.053698 7.005851 22 C 6.078562 9.902260 11.609785 6.934465 7.904358 23 C 6.760533 10.171868 11.194792 6.736205 7.952286 24 C 6.292495 9.279547 9.908082 5.590472 7.113413 25 C 4.975473 7.966990 8.980282 4.462113 6.107102 26 C 5.265382 2.373805 3.622844 2.358976 2.975725 27 C 6.429432 3.622342 2.346947 2.646521 3.596636 28 C 7.599843 4.074699 1.344996 4.030771 4.595675 29 C 7.843851 3.614724 2.351661 4.944455 5.068260 30 C 6.924238 2.342225 3.608282 4.796056 4.646169 31 C 5.600352 1.354548 4.065421 3.685212 3.637098 32 H 8.071130 6.887243 6.619729 4.774881 3.125460 33 H 6.764423 3.341528 4.901008 4.262432 2.133118 34 H 4.125944 4.781533 5.735882 0.974340 3.240819 35 H 2.849044 2.275656 6.230998 3.357536 4.114452 36 H 2.453817 7.229890 10.617895 6.047329 6.865821 37 H 4.432298 8.684401 11.342560 6.555098 7.252255 38 H 6.777207 10.756608 12.648906 7.951260 8.741998 39 H 7.114944 9.724569 9.752540 5.779552 7.445474 40 H 4.914986 7.361348 7.988380 3.627050 5.631554 41 H 6.571577 4.511157 2.587011 2.248019 3.719226 42 H 8.878017 4.500828 2.596705 5.987904 6.030139 43 H 7.363721 2.555127 4.506593 5.765473 5.379509 44 H 4.130305 2.333369 6.147281 3.360638 2.075296 45 H 3.542443 3.868248 6.737214 2.708962 2.046091 46 H 4.208175 4.652084 5.516911 2.616563 5.170731 47 H 3.467152 4.384287 6.609440 3.938745 5.954789 48 H 4.613265 3.474298 4.914461 3.348681 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474908 6.433489 0.000000 9 N 9.130953 11.230472 7.624178 0.000000 10 C 1.320067 1.359437 5.761541 9.920691 0.000000 11 C 2.203360 1.321601 5.650838 11.285607 2.088324 12 C 2.438496 3.602091 3.345664 9.962160 3.475261 13 C 3.300250 4.376339 2.955459 9.966864 4.273109 14 C 4.630815 5.868313 2.474252 10.036389 5.727110 15 C 5.748484 6.879052 3.182205 10.375074 6.761493 16 C 4.758311 6.437561 1.302996 8.884964 6.017176 17 C 6.085893 8.072806 2.305153 7.760257 7.403942 18 C 5.283095 7.386451 1.379654 6.861987 6.590351 19 C 8.208898 10.364136 6.481938 1.159880 9.083657 20 C 5.648029 7.875358 2.463315 5.387405 6.879361 21 C 6.533215 8.783929 3.726328 4.831220 7.726618 22 C 7.240559 9.496042 4.871019 3.508737 8.328482 23 C 7.164329 9.380393 5.079468 2.595287 8.158141 24 C 6.364634 8.532640 4.247536 3.509174 7.356253 25 C 5.555438 7.741183 2.868494 4.831924 6.676482 26 C 3.991736 4.275320 4.420376 11.307502 4.588509 27 C 4.331369 4.332021 5.187057 11.480819 4.663750 28 C 5.392780 4.860956 6.538107 12.795195 5.473958 29 C 6.086642 5.317350 7.208605 13.880477 6.151020 30 C 5.850794 5.267347 6.681810 13.746641 6.093917 31 C 4.871832 4.764837 5.351193 12.525463 5.361305 32 H 2.099332 2.151402 6.395864 9.641881 1.080850 33 H 3.231524 2.148822 6.124506 12.221540 3.147901 34 H 3.268725 5.018949 1.925024 8.128741 4.392254 35 H 5.106484 6.100392 3.316502 10.930572 6.141486 36 H 6.957783 8.970625 3.347952 7.718759 8.264961 37 H 6.898743 9.103312 4.065833 5.634892 8.117151 38 H 8.059065 10.298218 5.827806 3.491495 9.116999 39 H 6.625471 8.681084 4.887633 3.492213 7.495236 40 H 5.167426 7.238743 2.525566 5.645400 6.259060 41 H 4.124549 4.412953 4.937201 10.679648 4.471828 42 H 7.022575 6.023960 8.283297 14.882902 6.958500 43 H 6.649922 5.944126 7.440704 14.656545 6.867201 44 H 3.262954 3.968438 4.036665 10.874815 4.124996 45 H 2.523230 4.196270 2.737807 9.113235 3.756675 46 H 5.645640 6.911289 3.002054 9.651302 6.644011 47 H 6.656620 7.875629 3.486552 10.576486 7.732683 48 H 6.074301 6.860933 4.184710 11.331257 6.938521 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346468 1.553549 0.000000 14 C 4.760475 2.549203 1.563820 0.000000 15 C 5.839387 3.921314 2.560317 1.535518 0.000000 16 C 5.443268 2.968100 2.521189 1.506490 2.487514 17 C 7.221060 4.774994 4.810130 3.917142 4.683907 18 C 6.669082 4.355397 4.256065 3.668843 4.359588 19 C 10.331633 8.891747 8.888444 8.909163 9.277008 20 C 7.373578 5.318877 5.260976 4.931324 5.495023 21 C 8.341991 6.338706 6.491640 6.137465 6.787034 22 C 9.213037 7.410245 7.553632 7.333919 7.902487 23 C 9.216822 7.603595 7.587273 7.527946 7.942462 24 C 8.350044 6.779994 6.569374 6.589088 6.879192 25 C 7.385741 5.594879 5.321897 5.229743 5.568094 26 C 3.218356 2.512438 1.526216 2.538111 3.003433 27 C 3.606823 3.567889 2.533199 3.629260 3.682257 28 C 4.238065 4.702645 3.806464 4.778927 4.684795 29 C 4.539334 5.064515 4.351075 5.133813 5.125898 30 C 4.231277 4.383474 3.849079 4.427616 4.658531 31 C 3.574332 3.107889 2.562986 3.125105 3.624820 32 H 3.132000 4.461947 5.200787 6.636752 7.616031 33 H 1.080474 2.854691 3.539705 4.812795 5.838536 34 H 4.377349 2.655984 1.924536 2.487253 3.074901 35 H 4.871929 2.749847 2.166452 1.092095 2.154447 36 H 8.144918 5.732966 5.869145 4.953808 5.683824 37 H 8.579851 6.488056 6.780947 6.303450 7.067005 38 H 10.040539 8.262485 8.509971 8.263263 8.882858 39 H 8.603914 7.243255 6.914074 7.064309 7.216236 40 H 6.853616 5.129588 4.619128 4.608370 4.789449 41 H 3.914860 3.808127 2.725531 3.871167 3.833130 42 H 5.362794 6.109103 5.433931 6.185443 6.093717 43 H 4.885540 5.066542 4.698369 5.102208 5.371529 44 H 2.733054 1.090353 2.190389 2.807519 4.226518 45 H 3.308901 1.090307 2.180508 2.762174 4.198940 46 H 6.024475 4.220776 2.782023 2.169588 1.092042 47 H 6.795270 4.715259 3.510882 2.171454 1.092338 48 H 5.800460 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734817 6.613609 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034754 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202678 4.266712 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399888 26 C 3.866646 6.243121 5.748417 10.258311 6.749351 27 C 4.882136 7.240734 6.554650 10.497511 7.363624 28 C 6.137800 8.534629 7.908690 11.833277 8.745127 29 C 6.585762 8.991475 8.551210 12.879026 9.538995 30 C 5.874266 8.214342 7.955355 12.693627 9.079824 31 C 4.527892 6.848532 6.598282 11.451019 7.747301 32 H 6.813579 8.023873 7.121816 8.900109 7.202393 33 H 5.697557 7.608599 7.193669 11.236316 8.050494 34 H 2.452002 4.194246 3.174508 7.071591 3.771573 35 H 2.120066 4.267418 4.329160 9.789919 5.699099 36 H 3.489657 1.079783 2.208825 6.611454 2.940126 37 H 4.822880 2.753565 2.729251 4.584709 2.161174 38 H 6.859451 5.077062 4.648565 2.675475 3.403656 39 H 6.179953 5.875692 4.633374 2.675764 3.404001 40 H 3.778792 4.023063 2.686563 4.593499 2.150984 41 H 4.904002 7.143183 6.283065 9.739441 6.904960 42 H 7.650933 10.059275 9.629038 13.897633 10.610875 43 H 6.517924 8.773565 8.655011 13.585527 9.854564 44 H 3.355908 5.095320 4.951003 9.787748 6.059339 45 H 2.579885 3.931296 3.509410 8.029870 4.423640 46 H 2.771802 4.805580 4.202200 8.590310 5.102665 47 H 2.697381 4.500988 4.416694 9.468572 5.611715 48 H 3.440365 5.716436 5.412410 10.249492 6.538378 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005676 9.042161 8.997673 7.904380 6.702291 27 C 8.678486 9.580638 9.336993 8.131185 7.056140 28 C 10.061683 10.963917 10.697448 9.471472 8.420865 29 C 10.818122 11.820047 11.680427 10.509890 9.377773 30 C 10.293782 11.396275 11.419260 10.342823 9.121046 31 C 8.937341 10.064292 10.147500 9.121724 7.867520 32 H 7.960962 8.394874 8.119086 7.370011 6.881432 33 H 9.047356 10.006014 10.068851 9.184511 8.136863 34 H 5.091057 5.977832 5.817854 4.708852 3.526300 35 H 6.793403 8.061469 8.385645 7.534648 6.162428 36 H 2.942684 4.262047 5.272457 5.281620 4.281389 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025715 8.650139 7.391592 6.418395 42 H 11.896110 12.886881 12.719240 11.529048 10.418868 43 H 11.021548 12.176216 12.282537 11.252415 9.997891 44 H 6.996621 8.148983 8.469346 7.717550 6.493395 45 H 5.341897 6.429246 6.724701 6.024430 4.851803 46 H 6.461412 7.448581 7.318939 6.159307 4.927815 47 H 6.817044 7.974671 8.117566 7.145120 5.828715 48 H 7.844023 8.946156 8.937929 7.824546 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558358 5.490952 6.267640 7.034754 7.088520 33 H 3.050990 3.546340 3.921094 3.901375 3.445894 34 H 3.196726 3.609198 4.993517 5.877000 5.634877 35 H 2.758593 4.040294 4.998825 5.055942 4.099692 36 H 7.296783 8.315937 9.604807 10.031305 9.209703 37 H 8.304485 9.118025 10.486872 11.128955 10.480281 38 H 10.013482 10.596779 11.980948 12.806961 12.337472 39 H 8.131352 8.173697 9.460891 10.592089 10.566659 40 H 5.897908 6.136959 7.479926 8.485700 8.319980 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993507 4.929153 4.988483 4.059690 45 H 3.461373 4.469058 5.690007 6.121756 5.431179 46 H 3.332405 3.678396 4.770481 5.475860 5.248009 47 H 4.010066 4.742929 5.666535 5.989646 5.425128 48 H 2.668691 3.205904 3.956527 4.270608 3.875148 31 32 33 34 35 31 C 0.000000 32 H 6.397952 0.000000 33 H 2.983419 4.162814 0.000000 34 H 4.434693 5.028092 4.942255 0.000000 35 H 2.824044 7.125559 4.716796 3.490236 0.000000 36 H 7.846225 8.838187 8.537209 5.234521 5.212480 37 H 9.101644 8.418661 9.218596 5.621533 6.806360 38 H 10.990834 9.141448 10.837531 6.998548 8.928204 39 H 9.422068 7.417819 9.465103 4.995625 8.072096 40 H 7.124494 6.528201 7.565064 2.751874 5.623883 41 H 3.367036 5.153577 4.130068 3.169737 4.522756 42 H 3.386796 7.792893 4.663350 6.930435 6.063200 43 H 2.135623 7.880950 3.960713 6.556436 4.572406 44 H 2.822173 5.161156 2.695142 3.633985 2.562068 45 H 4.114048 4.606102 3.796245 2.540240 3.070560 46 H 4.258792 7.390705 6.181447 2.647057 3.061419 47 H 4.432381 8.586982 6.758023 3.887981 2.512297 48 H 3.076398 7.832988 5.641101 3.742179 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726904 2.457289 0.000000 39 H 6.291961 4.957421 4.303630 0.000000 40 H 4.747578 4.298184 4.956597 2.472028 0.000000 41 H 8.218919 8.789532 10.064167 7.331625 5.454522 42 H 11.095226 12.212023 13.878308 11.570462 9.507084 43 H 9.719897 11.124371 13.085660 11.528627 9.238321 44 H 5.985370 7.000006 8.945119 8.242293 6.076008 45 H 4.836774 5.447673 7.241199 6.598954 4.561653 46 H 5.816432 6.898903 8.475491 6.380549 4.040501 47 H 5.392955 7.007422 8.908447 7.556116 5.157916 48 H 6.714257 8.125773 9.936632 8.085527 5.700060 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476351 5.985453 4.539447 0.000000 45 H 4.538417 7.176930 6.087827 1.771894 0.000000 46 H 3.518050 6.435683 6.082402 4.762044 4.411712 47 H 4.911844 6.909038 6.005494 4.906301 4.853280 48 H 3.563990 5.171792 4.573262 4.423882 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318840 0.0729702 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669907520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245340464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000032 0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3602 3435. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3662 3512. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000123 0.000001949 0.000001356 2 9 0.000000527 0.000001803 0.000001234 3 9 -0.000001551 -0.000000653 -0.000000779 4 8 -0.000000486 -0.000000260 -0.000000417 5 7 0.000001564 -0.000000204 -0.000000372 6 7 0.000001655 -0.000001205 -0.000000206 7 7 0.000001970 -0.000001361 -0.000000740 8 7 -0.000000399 0.000000776 -0.000000244 9 7 0.000000100 -0.000003210 -0.000001784 10 6 0.000002212 -0.000001951 -0.000000670 11 6 0.000001751 -0.000000613 0.000000304 12 6 0.000001112 0.000000026 0.000000209 13 6 -0.000000362 0.000000405 0.000000204 14 6 -0.000000517 0.000001318 0.000000803 15 6 -0.000001787 0.000001248 0.000000550 16 6 0.000000088 0.000000813 0.000000759 17 6 0.000000102 0.000001406 0.000000752 18 6 -0.000000069 0.000000303 0.000000405 19 6 -0.000000317 -0.000002350 -0.000001813 20 6 -0.000000095 -0.000000249 -0.000000237 21 6 0.000000628 -0.000000426 -0.000000016 22 6 0.000000351 -0.000000939 -0.000000564 23 6 -0.000000106 -0.000001784 -0.000001164 24 6 -0.000000653 -0.000001716 -0.000001361 25 6 -0.000000309 -0.000000958 -0.000000628 26 6 -0.000000601 0.000000666 0.000000370 27 6 -0.000000888 0.000000027 -0.000000299 28 6 -0.000001113 0.000000020 -0.000000021 29 6 -0.000000972 0.000000774 0.000000370 30 6 -0.000000274 0.000001272 0.000000673 31 6 0.000000170 0.000001084 0.000001033 32 1 0.000002352 -0.000002392 -0.000000982 33 1 0.000001864 -0.000000096 0.000000475 34 1 -0.000000396 -0.000000456 -0.000000231 35 1 -0.000000246 0.000001881 0.000001132 36 1 0.000000347 0.000001586 0.000001093 37 1 0.000000905 0.000000194 0.000000436 38 1 0.000000851 -0.000001058 -0.000000475 39 1 -0.000000963 -0.000002278 -0.000001695 40 1 -0.000000916 -0.000000998 -0.000000786 41 1 -0.000001106 -0.000000653 -0.000000601 42 1 -0.000001033 0.000000771 0.000000206 43 1 -0.000000127 0.000001862 0.000001150 44 1 0.000001393 0.000001004 0.000000931 45 1 0.000001245 0.000000313 0.000000333 46 1 -0.000002097 0.000000898 0.000000091 47 1 -0.000001988 0.000001941 0.000000775 48 1 -0.000001939 0.000001473 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003210 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 0.000000456 RMS 0.000000095 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -8.72D-10 DEPred=-8.46D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00067 0.00146 0.00329 0.00355 Eigenvalues --- 0.00474 0.00822 0.00966 0.01009 0.01264 Eigenvalues --- 0.01466 0.01607 0.01698 0.01852 0.01857 Eigenvalues --- 0.02011 0.02089 0.02128 0.02155 0.02173 Eigenvalues --- 0.02185 0.02215 0.02228 0.02244 0.02247 Eigenvalues --- 0.02268 0.02286 0.02312 0.02395 0.02429 Eigenvalues --- 0.02572 0.02858 0.03402 0.03661 0.04072 Eigenvalues --- 0.04443 0.04717 0.04920 0.05014 0.05496 Eigenvalues --- 0.05589 0.05707 0.06065 0.06450 0.06648 Eigenvalues --- 0.06769 0.07992 0.08580 0.09142 0.11187 Eigenvalues --- 0.12896 0.13140 0.14454 0.14608 0.15016 Eigenvalues --- 0.15333 0.15841 0.15883 0.15969 0.15997 Eigenvalues --- 0.16026 0.16053 0.16229 0.16422 0.16938 Eigenvalues --- 0.17656 0.18066 0.18551 0.19478 0.20555 Eigenvalues --- 0.21431 0.21970 0.22348 0.22576 0.22802 Eigenvalues --- 0.23311 0.23593 0.24465 0.24682 0.24793 Eigenvalues --- 0.24925 0.25226 0.25845 0.26373 0.27101 Eigenvalues --- 0.27696 0.28180 0.28938 0.29968 0.30641 Eigenvalues --- 0.31057 0.31751 0.33657 0.33834 0.34172 Eigenvalues --- 0.34574 0.34669 0.34850 0.35138 0.35393 Eigenvalues --- 0.35494 0.35540 0.35571 0.35605 0.35715 Eigenvalues --- 0.35812 0.35965 0.36133 0.36589 0.36761 Eigenvalues --- 0.37110 0.39589 0.40448 0.40523 0.41671 Eigenvalues --- 0.42957 0.43091 0.43559 0.44297 0.45355 Eigenvalues --- 0.45854 0.46245 0.47175 0.47535 0.47617 Eigenvalues --- 0.48234 0.49004 0.49188 0.50406 0.51859 Eigenvalues --- 0.52930 0.53539 0.56347 0.58567 0.60308 Eigenvalues --- 0.61761 0.66619 1.29392 Eigenvalue 1 is 2.58D-09 Eigenvector: D15 D16 D14 D18 D19 1 0.33146 0.30832 0.27348 0.23229 0.20914 D48 D17 D5 D6 D7 1 -0.17452 0.17431 -0.16684 -0.15373 -0.14949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-5.01928896D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.77642 0.01115 0.01627 -0.00487 0.20103 Iteration 1 RMS(Cart)= 0.00033208 RMS(Int)= 0.00000005 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 3.27524 0.00000 0.00000 -0.00003 -0.00003 3.27520 R2 3.24649 0.00000 0.00000 -0.00004 -0.00004 3.24645 R3 2.55972 0.00000 0.00000 0.00002 0.00002 2.55974 R4 2.54167 0.00000 0.00000 -0.00004 -0.00004 2.54163 R5 2.65426 0.00000 0.00000 -0.00007 -0.00007 2.65419 R6 1.84124 0.00000 0.00000 0.00002 0.00002 1.84125 R7 2.55562 0.00000 0.00000 -0.00006 -0.00006 2.55556 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54002 R9 2.73585 0.00000 0.00000 -0.00008 -0.00008 2.73577 R10 2.49457 0.00000 0.00000 0.00001 0.00001 2.49458 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46231 0.00000 0.00000 0.00002 0.00002 2.46232 R14 2.60717 0.00000 0.00000 0.00004 0.00004 2.60721 R15 2.19185 0.00000 0.00000 0.00001 0.00001 2.19187 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95519 0.00000 0.00000 -0.00008 -0.00009 2.95511 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 0.00002 0.00002 2.84688 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00002 -0.00002 2.63380 R44 2.63596 0.00000 0.00000 -0.00003 -0.00003 2.63593 R45 2.61783 0.00000 0.00000 0.00002 0.00002 2.61785 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61599 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00002 0.00002 1.56338 A2 1.86041 0.00000 0.00000 0.00002 0.00002 1.86043 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 -0.00001 -0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78572 A8 1.95761 0.00000 0.00000 -0.00003 -0.00003 1.95758 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 -0.00002 -0.00002 2.12277 A11 2.15151 0.00000 0.00000 0.00002 0.00002 2.15152 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95448 0.00000 0.00000 -0.00003 -0.00003 1.95445 A16 1.90045 0.00000 0.00000 0.00003 0.00003 1.90048 A17 1.86046 0.00000 0.00000 -0.00002 -0.00002 1.86044 A18 1.93142 0.00000 0.00000 0.00007 0.00007 1.93149 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89703 0.00000 0.00000 -0.00004 -0.00004 1.89699 A21 1.91345 0.00000 0.00000 -0.00005 -0.00005 1.91340 A22 1.92946 0.00000 0.00000 0.00005 0.00005 1.92951 A23 1.86972 0.00000 0.00000 0.00003 0.00003 1.86975 A24 1.91495 0.00000 0.00000 0.00002 0.00002 1.91496 A25 1.90813 0.00000 0.00000 -0.00002 -0.00002 1.90811 A26 1.92757 0.00000 0.00000 -0.00003 -0.00003 1.92754 A27 1.94419 0.00000 0.00000 -0.00007 -0.00007 1.94413 A28 1.92661 0.00000 0.00000 0.00007 0.00007 1.92668 A29 1.88490 0.00000 0.00000 -0.00004 -0.00004 1.88486 A30 1.91482 0.00000 0.00000 -0.00004 -0.00004 1.91477 A31 1.90217 0.00000 0.00000 0.00006 0.00006 1.90223 A32 1.88997 0.00000 0.00000 0.00002 0.00002 1.89000 A33 1.92294 0.00000 0.00000 -0.00011 -0.00011 1.92284 A34 1.92521 0.00000 0.00000 0.00004 0.00004 1.92525 A35 1.92879 0.00000 0.00000 -0.00001 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00003 0.00003 1.89866 A37 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A38 1.89079 0.00000 0.00000 0.00004 0.00004 1.89083 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98481 A40 2.14655 0.00000 0.00000 -0.00001 -0.00001 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10966 0.00000 0.00000 -0.00006 -0.00006 2.10960 A44 2.24736 0.00000 0.00000 0.00006 0.00006 2.24743 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08176 0.00000 0.00000 -0.00002 -0.00002 2.08174 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11334 0.00000 0.00000 -0.00001 -0.00001 2.11333 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07942 0.00000 0.00000 -0.00001 -0.00001 2.07940 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00002 -0.00002 2.07641 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00002 0.00002 2.09916 A56 2.09610 0.00000 0.00000 -0.00002 -0.00002 2.09608 A57 2.09185 0.00000 0.00000 -0.00003 -0.00003 2.09182 A58 2.09278 0.00000 0.00000 0.00004 0.00004 2.09281 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 -0.00001 -0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08532 A65 2.09151 0.00000 0.00000 -0.00002 -0.00002 2.09149 A66 2.09929 0.00000 0.00000 -0.00002 -0.00002 2.09927 A67 2.13974 0.00000 0.00000 0.00002 0.00002 2.13975 A68 2.04374 0.00000 0.00000 0.00001 0.00001 2.04375 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08888 0.00000 0.00000 -0.00003 -0.00003 2.08885 A71 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A72 2.06882 0.00000 0.00000 0.00002 0.00002 2.06884 A73 2.07605 0.00000 0.00000 0.00002 0.00002 2.07607 A74 2.13831 0.00000 0.00000 -0.00004 -0.00004 2.13827 A75 2.06195 0.00000 0.00000 0.00002 0.00002 2.06197 A76 2.10266 0.00000 0.00000 -0.00002 -0.00002 2.10264 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11858 A78 2.08166 0.00000 0.00000 -0.00001 -0.00001 2.08165 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00001 0.00001 2.08331 A81 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14157 0.00000 0.00000 0.00007 0.00007 3.14164 A85 3.14182 0.00000 0.00000 -0.00005 -0.00005 3.14176 D1 0.00028 0.00000 0.00000 0.00004 0.00004 0.00033 D2 3.12757 0.00000 0.00000 0.00012 0.00012 3.12768 D3 0.00806 0.00000 0.00000 -0.00002 -0.00002 0.00804 D4 -3.11316 0.00000 0.00000 -0.00003 -0.00003 -3.11320 D5 1.26607 0.00000 0.00000 0.00027 0.00027 1.26634 D6 -0.84724 0.00000 0.00000 0.00024 0.00025 -0.84699 D7 -2.94836 0.00000 0.00000 0.00024 0.00024 -2.94812 D8 0.00503 0.00000 0.00000 -0.00007 -0.00007 0.00496 D9 3.08676 0.00000 0.00000 0.00006 0.00006 3.08683 D10 -0.00601 0.00000 0.00000 -0.00001 0.00000 -0.00601 D11 -3.13995 0.00000 0.00000 0.00004 0.00004 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0.00000 0.00000 0.00028 0.00028 -0.02832 D49 -3.13841 0.00000 0.00000 0.00017 0.00017 -3.13824 D50 2.04360 0.00000 0.00000 0.00023 0.00023 2.04383 D51 -1.06621 0.00000 0.00000 0.00012 0.00012 -1.06609 D52 -2.13093 0.00000 0.00000 0.00022 0.00022 -2.13071 D53 1.04245 0.00000 0.00000 0.00011 0.00011 1.04256 D54 1.00723 0.00000 0.00000 -0.00010 -0.00010 1.00713 D55 3.10364 0.00000 0.00000 -0.00011 -0.00011 3.10354 D56 -1.08913 0.00000 0.00000 -0.00004 -0.00004 -1.08917 D57 -1.13136 0.00000 0.00000 -0.00012 -0.00012 -1.13148 D58 0.96505 0.00000 0.00000 -0.00012 -0.00012 0.96493 D59 3.05546 0.00000 0.00000 -0.00005 -0.00005 3.05541 D60 3.08520 0.00000 0.00000 -0.00016 -0.00016 3.08505 D61 -1.10157 0.00000 0.00000 -0.00016 -0.00016 -1.10173 D62 0.98884 0.00000 0.00000 -0.00009 -0.00009 0.98875 D63 2.36973 0.00000 -0.00001 -0.00001 -0.00002 2.36971 D64 -0.78754 0.00000 -0.00001 0.00007 0.00006 -0.78747 D65 -1.76446 0.00000 -0.00001 -0.00007 -0.00008 -1.76454 D66 1.36146 0.00000 -0.00001 0.00000 0.00000 1.36146 D67 0.30970 0.00000 -0.00001 -0.00002 -0.00002 0.30967 D68 -2.84757 0.00000 -0.00001 0.00006 0.00006 -2.84751 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13761 0.00000 0.00000 0.00009 0.00009 3.13770 D71 3.10451 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02641 0.00000 0.00000 0.00010 0.00010 -0.02631 D73 2.83189 0.00000 0.00000 0.00014 0.00015 2.83203 D74 -0.30745 0.00000 0.00000 0.00007 0.00007 -0.30738 D75 -0.32087 0.00000 0.00000 0.00004 0.00004 -0.32082 D76 2.82298 0.00000 0.00000 -0.00003 -0.00003 2.82295 D77 3.13269 0.00000 0.00000 -0.00011 -0.00011 3.13258 D78 -0.02738 0.00000 0.00000 -0.00016 -0.00017 -0.02754 D79 -0.01114 0.00000 0.00000 -0.00004 -0.00004 -0.01118 D80 3.11197 0.00000 0.00000 -0.00009 -0.00009 3.11189 D81 -3.13633 0.00000 0.00000 0.00020 0.00020 -3.13613 D82 -0.00131 0.00000 0.00000 0.00008 0.00008 -0.00124 D83 0.00747 0.00000 0.00000 0.00012 0.00012 0.00759 D84 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 -0.00007 -0.00007 0.00721 D86 3.13922 0.00000 0.00000 -0.00004 -0.00004 3.13918 D87 -3.11609 0.00000 0.00000 -0.00002 -0.00002 -3.11611 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01587 D89 3.13789 0.00000 0.00000 0.00007 0.00007 3.13796 D90 0.00034 0.00000 0.00000 0.00009 0.00009 0.00043 D91 0.00593 0.00000 0.00000 0.00004 0.00004 0.00597 D92 -3.13162 0.00000 0.00000 0.00006 0.00006 -3.13156 D93 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D94 0.00329 0.00000 0.00000 -0.00004 -0.00004 0.00326 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 -0.00006 -0.00006 3.14079 D97 -0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00011 D98 -3.13501 0.00000 0.00000 0.00002 0.00002 -3.13499 D99 3.13837 0.00000 0.00000 -0.00005 -0.00005 3.13832 D100 0.00337 0.00000 0.00000 0.00007 0.00007 0.00344 D101 -3.10972 0.00000 0.00000 -0.00008 -0.00008 -3.10981 D102 0.02731 0.00000 0.00000 -0.00004 -0.00004 0.02727 D103 0.00179 0.00000 0.00000 0.00002 0.00002 0.00181 D104 3.13883 0.00000 0.00000 0.00006 0.00006 3.13889 D105 -0.02203 0.00000 0.00000 0.00004 0.00004 -0.02199 D106 3.10882 0.00000 0.00000 0.00010 0.00010 3.10893 D107 -3.13280 0.00000 0.00000 -0.00006 -0.00006 -3.13286 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00005 0.00005 3.13917 D110 -0.00048 0.00000 0.00000 -0.00002 -0.00002 -0.00049 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 -0.00006 -0.00006 -3.13754 D113 -3.14039 0.00000 0.00000 -0.00007 -0.00007 -3.14047 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00007 0.00007 3.14035 D117 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D118 3.14115 0.00000 0.00000 0.00008 0.00008 3.14124 D119 -3.14038 0.00000 0.00000 -0.00006 -0.00006 -3.14044 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13174 0.00000 0.00000 0.00004 0.00004 3.13178 D122 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00068 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 -0.00008 -0.00008 -3.13986 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001773 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-2.683619D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992817 7.927793 6.677689 2 9 0 -2.006143 10.812746 2.835506 3 9 0 2.412825 9.467698 0.000628 4 8 0 1.073063 8.393760 4.472454 5 7 0 1.116819 11.170723 5.084002 6 7 0 2.152216 10.908013 5.913317 7 7 0 2.697747 12.553215 4.461132 8 7 0 -0.511372 7.358164 6.486388 9 7 0 3.789843 4.280632 11.977943 10 6 0 3.071099 11.761516 5.501274 11 6 0 1.462156 12.146893 4.226978 12 6 0 -0.104992 10.396616 5.145582 13 6 0 -0.064370 9.169279 4.193985 14 6 0 -1.365146 8.319879 4.372578 15 6 0 -1.373841 7.104776 3.433816 16 6 0 -1.499463 7.859508 5.800713 17 6 0 -2.209188 7.235567 8.040810 18 6 0 -0.890902 7.006955 7.765494 19 6 0 2.997745 4.743109 11.267989 20 6 0 0.109718 6.428587 8.681396 21 6 0 -0.108331 6.397860 10.064244 22 6 0 0.832858 5.842786 10.916258 23 6 0 2.017443 5.315253 10.389328 24 6 0 2.251204 5.348139 9.010220 25 6 0 1.300569 5.902140 8.167195 26 6 0 0.062972 9.652290 2.751821 27 6 0 1.188459 9.324782 1.997795 28 6 0 1.313986 9.798553 0.702085 29 6 0 0.353948 10.599182 0.105935 30 6 0 -0.774571 10.932019 0.846783 31 6 0 -0.898466 10.457688 2.141380 32 1 0 4.042506 11.819377 5.971659 33 1 0 0.791674 12.526240 3.469362 34 1 0 0.903488 7.945715 5.320896 35 1 0 -2.219622 8.957626 4.136282 36 1 0 -2.757777 7.021988 8.945993 37 1 0 -1.011433 6.824974 10.485997 38 1 0 0.658263 5.824513 11.985804 39 1 0 3.169809 4.939537 8.604965 40 1 0 1.475352 5.923841 7.098036 41 1 0 1.961460 8.704488 2.430980 42 1 0 0.486527 10.952290 -0.909439 43 1 0 -1.557708 11.555294 0.432128 44 1 0 -0.946588 11.045346 4.901187 45 1 0 -0.210002 10.062111 6.177978 46 1 0 -0.494778 6.482683 3.614971 47 1 0 -2.270547 6.503582 3.600163 48 1 0 -1.365058 7.427281 2.390277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904982 0.000000 3 F 8.727853 5.419684 0.000000 4 O 4.648825 4.244125 4.790149 0.000000 5 N 5.472252 3.864812 5.515489 2.843840 0.000000 6 N 5.994777 5.174355 6.091167 3.092269 1.352342 7 N 7.660951 5.272426 5.431178 4.465511 2.190567 8 N 2.553163 5.243798 7.420657 2.763843 4.376448 9 N 9.348741 12.643026 13.124706 8.979481 10.106673 10 C 7.269970 5.812475 5.996001 4.048752 2.083834 11 C 6.607085 3.968027 5.093515 3.781224 1.344119 12 C 4.096580 3.020594 5.802831 2.419162 1.447707 13 C 4.035576 2.883908 4.879528 1.404539 2.488597 14 C 2.848962 2.997975 5.891052 2.441372 3.846242 15 C 3.717681 3.808783 5.631077 2.954249 5.045634 16 C 1.733163 4.215542 7.178667 2.944077 4.280508 17 C 1.717950 6.319227 9.538864 4.984752 5.940579 18 C 2.539549 6.327131 8.789938 4.077316 5.343998 19 C 8.191453 11.531962 12.231815 7.950532 9.115580 20 C 3.985999 7.607374 9.481362 4.743957 6.036832 21 C 4.704223 8.680298 10.819266 6.053713 7.006000 22 C 6.078529 9.902473 11.609791 6.934535 7.904603 23 C 6.760498 10.172113 11.194829 6.736353 7.952617 24 C 6.292462 9.279764 9.908059 5.590630 7.113684 25 C 4.975446 7.967139 8.980152 4.462179 6.107193 26 C 5.265375 2.373794 3.622837 2.358974 2.975786 27 C 6.429312 3.622330 2.346950 2.646517 3.596846 28 C 7.599745 4.074718 1.344975 4.030777 4.595967 29 C 7.843794 3.614720 2.351663 4.944441 5.068509 30 C 6.924265 2.342224 3.608284 4.796040 4.646327 31 C 5.600425 1.354557 4.065409 3.685190 3.637144 32 H 8.070853 6.887301 6.621137 4.774940 3.125433 33 H 6.764721 3.341499 4.900503 4.261779 2.133122 34 H 4.125822 4.781525 5.735833 0.974348 3.240726 35 H 2.849059 2.275755 6.230841 3.357489 4.114342 36 H 2.453758 7.229996 10.617729 6.047284 6.865818 37 H 4.432302 8.684571 11.342508 6.555068 7.252347 38 H 6.777187 10.756834 12.648942 7.951322 8.742260 39 H 7.114916 9.724799 9.752531 5.779762 7.445779 40 H 4.914983 7.361478 7.988177 3.627123 5.631576 41 H 6.571351 4.511127 2.587051 2.247980 3.719443 42 H 8.877946 4.500832 2.596702 5.987893 6.030449 43 H 7.363785 2.555131 4.506593 5.765456 5.379676 44 H 4.130635 2.333194 6.147366 3.360611 2.075280 45 H 3.542469 3.868035 6.737373 2.708959 2.046034 46 H 4.208180 4.652014 5.516153 2.616414 5.170398 47 H 3.467163 4.384462 6.608828 3.938705 5.954681 48 H 4.613244 3.474276 4.913870 3.348728 5.237292 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.474879 6.433402 0.000000 9 N 9.131467 11.230794 7.624226 0.000000 10 C 1.320073 1.359438 5.761429 9.921062 0.000000 11 C 2.203349 1.321594 5.650812 11.285993 2.088311 12 C 2.438429 3.602047 3.345907 9.962738 3.475202 13 C 3.300387 4.376263 2.955514 9.967138 4.273156 14 C 4.630783 5.868225 2.474272 10.036484 5.727049 15 C 5.748532 6.878859 3.182177 10.375043 6.761442 16 C 4.758238 6.437541 1.303004 8.885003 6.017090 17 C 6.085633 8.072761 2.305175 7.760220 7.403708 18 C 5.282934 7.386353 1.379675 6.861992 6.590144 19 C 8.209352 10.364412 6.481984 1.159887 9.083965 20 C 5.647948 7.875251 2.463316 5.387416 6.879177 21 C 6.533128 8.783925 3.726350 4.831217 7.726467 22 C 7.240625 9.496121 4.871044 3.508741 8.328454 23 C 7.164621 9.380533 5.079500 2.595292 8.158282 24 C 6.364967 8.532685 4.247559 3.509182 7.356381 25 C 5.555540 7.741046 2.868492 4.831933 6.676391 26 C 3.992097 4.275412 4.420393 11.307767 4.588807 27 C 4.332062 4.332293 5.186953 11.481027 4.664372 28 C 5.393558 4.861419 6.538011 12.795401 5.474749 29 C 6.087268 5.317836 7.208548 13.880706 6.151716 30 C 5.851190 5.267712 6.681830 13.746910 6.094385 31 C 4.872060 4.765001 5.351260 12.525742 5.361558 32 H 2.099329 2.151414 6.395715 9.642197 1.080852 33 H 3.231509 2.148825 6.124491 12.221908 3.147896 34 H 3.268868 5.018726 1.924946 8.128970 4.392199 35 H 5.106353 6.100353 3.316534 10.930672 6.141395 36 H 6.957467 8.970573 3.347985 7.718748 8.264684 37 H 6.898499 9.103282 4.065860 5.634876 8.116895 38 H 8.059092 10.298330 5.827839 3.491478 9.116958 39 H 6.625946 8.681144 4.887659 3.492217 7.495468 40 H 5.167560 7.238516 2.525563 5.645396 6.258955 41 H 4.125358 4.413199 4.936985 10.679793 4.472518 42 H 7.023281 6.024574 8.283224 14.883129 6.959317 43 H 6.650259 5.944545 7.440751 14.656836 6.867650 44 H 3.262799 3.968437 4.037027 10.875459 4.124901 45 H 2.523028 4.196208 2.738114 9.113937 3.756531 46 H 5.645576 6.910829 3.001963 9.651234 6.643771 47 H 6.656616 7.875485 3.486446 10.576249 7.732611 48 H 6.074416 6.860760 4.184697 11.331273 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522550 0.000000 13 C 3.346275 1.553558 0.000000 14 C 4.760343 2.549187 1.563775 0.000000 15 C 5.839087 3.921266 2.560224 1.535521 0.000000 16 C 5.443299 2.968276 2.521224 1.506503 2.487489 17 C 7.221163 4.775166 4.810151 3.917150 4.683941 18 C 6.669104 4.355616 4.256111 3.668863 4.359614 19 C 10.331983 8.892299 8.888705 8.909253 9.276987 20 C 7.373598 5.319147 5.261041 4.931341 5.495022 21 C 8.342152 6.339030 6.491737 6.137492 6.787033 22 C 9.213265 7.410643 7.553776 7.333959 7.902472 23 C 9.217060 7.604067 7.587472 7.528012 7.942439 24 C 8.350153 6.780428 6.569560 6.589154 6.879172 25 C 7.385686 5.595181 5.321997 5.229782 5.568094 26 C 3.218206 2.512434 1.526221 2.538049 3.003228 27 C 3.606727 3.567969 2.533182 3.629093 3.681842 28 C 4.238104 4.702748 3.806470 4.778780 4.684357 29 C 4.539442 5.064554 4.351064 5.133687 5.125517 30 C 4.231381 4.383453 3.849077 4.427559 4.658289 31 C 3.574307 3.107822 2.562986 3.125101 3.624692 32 H 3.131993 4.461882 5.200921 6.636734 7.616096 33 H 1.080478 2.854650 3.539361 4.812603 5.838065 34 H 4.377061 2.656065 1.924523 2.487168 3.074813 35 H 4.871872 2.749734 2.166388 1.092102 2.154497 36 H 8.145034 5.733105 5.869146 4.953793 5.683856 37 H 8.580022 6.488319 6.781011 6.303471 7.067028 38 H 10.040822 8.262888 8.510118 8.263307 8.882849 39 H 8.604000 7.243711 6.914288 7.064391 7.216217 40 H 6.853432 5.129842 4.619213 4.608422 4.789469 41 H 3.914724 3.808226 2.725473 3.870922 3.832623 42 H 5.362994 6.109169 5.433925 6.185303 6.093291 43 H 4.885739 5.066514 4.698371 5.102169 5.371318 44 H 2.733132 1.090350 2.190449 2.807630 4.226560 45 H 3.308901 1.090303 2.180501 2.762100 4.198902 46 H 6.023904 4.220613 2.781781 2.169516 1.092047 47 H 6.795066 4.715258 3.510809 2.171477 1.092331 48 H 5.800116 4.242219 2.824838 2.173994 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734852 6.613560 5.702109 0.000000 20 C 3.596572 2.537497 1.474661 4.227529 0.000000 21 C 4.716923 3.034739 2.503531 3.719530 1.400271 22 C 5.972913 4.411585 3.775440 2.453516 2.420889 23 C 6.316426 5.202648 4.266711 1.435405 2.792124 24 C 5.538539 4.939356 3.764817 2.453753 2.421044 25 C 4.155924 3.756646 2.486870 3.720038 1.399884 26 C 3.866654 6.243129 5.748443 10.258560 6.749393 27 C 4.882022 7.240638 6.554572 10.497701 7.363568 28 C 6.137703 8.534549 7.908622 11.833465 8.745074 29 C 6.585700 8.991430 8.551175 12.879235 9.538974 30 C 5.874284 8.214371 7.955389 12.693876 9.079869 31 C 4.527963 6.848600 6.598354 11.451282 7.747379 32 H 6.813458 8.023489 7.121501 8.900349 7.202090 33 H 5.697622 7.608846 7.193771 11.236657 8.050574 34 H 2.451904 4.194162 3.174456 7.071811 3.771565 35 H 2.120100 4.267427 4.329180 9.790011 5.699116 36 H 3.489639 1.079779 2.208851 6.611428 2.940181 37 H 4.822895 2.753569 2.729245 4.584668 2.161178 38 H 6.859471 5.077039 4.648559 2.675419 3.403663 39 H 6.179980 5.875681 4.633390 2.675797 3.404007 40 H 3.778807 4.023093 2.686596 4.593508 2.150989 41 H 4.903782 7.142984 6.282884 9.739565 6.904808 42 H 7.650856 10.059218 9.628990 13.897838 10.610842 43 H 6.517970 8.773625 8.655072 13.585797 9.854636 44 H 3.356245 5.095665 4.951359 9.788366 6.059721 45 H 2.580019 3.931442 3.509674 8.030544 4.424005 46 H 2.771734 4.805631 4.202216 8.590258 5.102647 47 H 2.697319 4.500991 4.416649 9.468354 5.611615 48 H 3.440343 5.716453 5.412436 10.249517 6.538389 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407619 1.399710 0.000000 24 C 2.789316 2.426800 1.399165 0.000000 25 C 2.414443 2.789197 2.407533 1.386115 0.000000 26 C 8.005760 9.042293 8.997852 7.904532 6.702353 27 C 8.678487 9.580695 9.337095 8.131249 7.056099 28 C 10.061696 10.963982 10.697546 9.471519 8.420812 29 C 10.818167 11.820141 11.680551 10.509963 9.377750 30 C 10.293885 11.396422 11.419437 10.342956 9.121092 31 C 8.937466 10.064456 10.147699 9.121889 7.867605 32 H 7.960625 8.394674 8.119132 7.370111 6.881300 33 H 9.047626 10.006324 10.069100 9.184578 8.136787 34 H 5.091070 5.977907 5.818008 4.709018 3.526370 35 H 6.793430 8.061509 8.385713 7.534717 6.162467 36 H 2.942717 4.262055 5.272464 5.281646 4.281443 37 H 1.084387 2.133360 3.385659 3.873469 3.402032 38 H 2.146808 1.083857 2.157649 3.408591 3.873030 39 H 3.873293 3.408705 2.157095 1.083984 2.147628 40 H 3.395753 3.872749 3.390699 2.142388 1.083569 41 H 8.238404 9.025686 8.650164 7.391578 6.418262 42 H 11.896151 12.886973 12.719356 11.529103 10.418827 43 H 11.021682 12.176392 12.282737 11.252566 9.997957 44 H 6.997068 8.149487 8.469895 7.718043 6.493773 45 H 5.342298 6.429740 6.725298 6.025003 4.852233 46 H 6.461398 7.448549 7.318884 6.159247 4.927783 47 H 6.816943 7.974523 8.117373 7.144928 5.828584 48 H 7.844033 8.946162 8.937941 7.824566 6.542508 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825240 2.428917 1.384945 0.000000 30 C 2.443022 2.785952 2.380704 1.390393 0.000000 31 C 1.394872 2.378939 2.720473 2.394076 1.384313 32 H 5.558805 5.491828 6.268728 7.035698 7.089145 33 H 3.050486 3.545741 3.920574 3.901000 3.445662 34 H 3.196719 3.609159 4.993489 5.876963 5.634854 35 H 2.758537 4.040166 4.998725 5.055855 4.099659 36 H 7.296772 8.315833 9.604716 10.031240 9.209704 37 H 8.304549 9.118011 10.486881 11.128998 10.480380 38 H 10.013625 10.596854 11.981038 12.807082 12.337642 39 H 8.131529 8.173788 9.460952 10.592174 10.566804 40 H 5.897943 6.136869 7.479814 8.485625 8.319986 41 H 2.146048 1.081640 2.145992 3.402910 3.867485 42 H 3.908225 3.404923 2.147744 1.083165 2.162197 43 H 3.410132 3.868841 3.377223 2.162170 1.083380 44 H 2.753105 3.993550 4.929212 4.988476 4.059633 45 H 3.461361 4.469146 5.690114 6.121780 5.431124 46 H 3.332044 3.677780 4.769856 5.475329 5.247641 47 H 4.009907 4.742517 5.666089 5.989285 5.424951 48 H 2.668454 3.205464 3.956033 4.270146 3.874820 31 32 33 34 35 31 C 0.000000 32 H 6.398315 0.000000 33 H 2.983123 4.162818 0.000000 34 H 4.434678 5.028139 4.941851 0.000000 35 H 2.824052 7.125481 4.716747 3.490142 0.000000 36 H 7.846261 8.837729 8.537499 5.234449 5.212449 37 H 9.101758 8.418171 9.218937 5.621499 6.806380 38 H 10.991014 9.141195 10.837931 6.998617 8.928248 39 H 9.422248 7.418092 9.465094 4.995840 8.072182 40 H 7.124550 6.528120 7.564812 2.751950 5.623938 41 H 3.367010 5.154579 4.129458 3.169646 4.522564 42 H 3.386788 7.793993 4.663081 6.930398 6.063103 43 H 2.135622 7.881531 3.960697 6.556416 4.572392 44 H 2.822089 5.161016 2.695316 3.634095 2.562083 45 H 4.113950 4.605906 3.796299 2.540390 3.070339 46 H 4.258532 7.390618 6.180675 2.646846 3.061404 47 H 4.432336 8.586985 6.757716 3.887823 2.512438 48 H 3.076202 7.833170 5.640506 3.742139 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.726915 2.457281 0.000000 39 H 6.291993 4.957412 4.303617 0.000000 40 H 4.747657 4.298188 4.956589 2.472018 0.000000 41 H 8.218722 8.789423 10.064156 7.331647 5.454330 42 H 11.095148 12.212067 13.878432 11.570526 9.506983 43 H 9.719924 11.124505 13.085863 11.528786 9.238346 44 H 5.985672 7.000417 8.945638 8.242790 6.076327 45 H 4.836880 5.447970 7.241683 6.599556 4.562040 46 H 5.816512 6.898920 8.475467 6.380481 4.040478 47 H 5.392962 7.007380 8.908313 7.555908 5.157807 48 H 6.714264 8.125793 9.936641 8.085557 5.700111 41 42 43 44 45 41 H 0.000000 42 H 4.287941 0.000000 43 H 4.950459 2.518395 0.000000 44 H 4.476413 5.985469 4.539383 0.000000 45 H 4.538543 7.176980 6.087749 1.771865 0.000000 46 H 3.517294 6.435109 6.082079 4.761971 4.411622 47 H 4.911299 6.908615 6.005362 4.906439 4.853257 48 H 3.563515 5.171284 4.572958 4.423819 4.756381 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774691 1.771145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729668 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4626945027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4202376908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000420 0.000020 -0.000054 Rot= 1.000000 -0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775719 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009245 0.000010748 -0.000005071 2 9 0.000003407 0.000000180 -0.000001589 3 9 0.000009671 -0.000001376 -0.000006899 4 8 0.000014655 -0.000019814 0.000006656 5 7 0.000000860 0.000025939 -0.000013671 6 7 0.000027479 -0.000008294 -0.000002245 7 7 0.000013165 -0.000014458 -0.000005155 8 7 -0.000014752 0.000008356 0.000011891 9 7 -0.000015210 0.000002891 -0.000010629 10 6 -0.000000319 0.000013067 0.000021082 11 6 -0.000010203 0.000001494 0.000003354 12 6 -0.000019161 -0.000017263 0.000005229 13 6 -0.000007828 0.000035053 0.000004822 14 6 -0.000016431 -0.000015451 -0.000001310 15 6 0.000005267 0.000005411 0.000004294 16 6 0.000012118 0.000011467 -0.000003617 17 6 0.000001358 0.000002564 -0.000000409 18 6 0.000011792 -0.000004402 -0.000013397 19 6 0.000021130 -0.000008298 0.000001949 20 6 -0.000002584 -0.000002109 0.000006928 21 6 -0.000001756 0.000008097 0.000000517 22 6 0.000003469 -0.000005816 -0.000000231 23 6 -0.000004109 -0.000000224 0.000003439 24 6 0.000005609 0.000002624 0.000001756 25 6 0.000000004 -0.000011695 -0.000005327 26 6 0.000006670 -0.000009073 0.000006545 27 6 0.000010587 -0.000000836 -0.000009851 28 6 -0.000023127 0.000001044 0.000016627 29 6 0.000006391 -0.000003832 -0.000006521 30 6 0.000002744 0.000001001 -0.000003667 31 6 -0.000017794 0.000007784 0.000003577 32 1 0.000003455 -0.000004784 -0.000006463 33 1 0.000004031 -0.000000230 0.000002116 34 1 0.000002702 0.000002978 -0.000004017 35 1 -0.000001101 -0.000004473 0.000002515 36 1 0.000003855 -0.000002702 0.000006006 37 1 -0.000001955 -0.000000961 -0.000000942 38 1 -0.000001757 -0.000001118 -0.000000263 39 1 -0.000003596 -0.000002399 -0.000002126 40 1 -0.000002055 0.000000944 -0.000001067 41 1 -0.000001272 0.000002263 -0.000004293 42 1 -0.000001735 0.000002063 0.000003057 43 1 0.000000245 0.000004165 0.000001995 44 1 0.000000300 -0.000001642 -0.000004051 45 1 0.000001217 -0.000002505 0.000003799 46 1 -0.000007353 -0.000004042 -0.000005192 47 1 -0.000004766 -0.000000487 0.000000488 48 1 -0.000004072 -0.000001849 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035053 RMS 0.000008743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032072 RMS 0.000005191 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= 2.20D-08 DEPred=-2.68D-10 R=-8.20D+01 Trust test=-8.20D+01 RLast= 1.61D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00071 0.00221 0.00313 0.00375 Eigenvalues --- 0.00718 0.00800 0.00915 0.01083 0.01383 Eigenvalues --- 0.01531 0.01740 0.01808 0.01909 0.01935 Eigenvalues --- 0.02032 0.02143 0.02154 0.02159 0.02165 Eigenvalues --- 0.02207 0.02217 0.02221 0.02239 0.02256 Eigenvalues --- 0.02278 0.02293 0.02373 0.02426 0.02519 Eigenvalues --- 0.02617 0.02811 0.03303 0.04096 0.04454 Eigenvalues --- 0.04727 0.04924 0.05120 0.05314 0.05415 Eigenvalues --- 0.05584 0.05794 0.05978 0.06205 0.06553 Eigenvalues --- 0.06840 0.08165 0.08338 0.09235 0.11948 Eigenvalues --- 0.13224 0.13478 0.14103 0.14686 0.15199 Eigenvalues --- 0.15535 0.15588 0.15857 0.15897 0.15982 Eigenvalues --- 0.15993 0.16028 0.16144 0.16309 0.17446 Eigenvalues --- 0.17945 0.18694 0.18949 0.19635 0.21094 Eigenvalues --- 0.21685 0.21979 0.22271 0.22401 0.22792 Eigenvalues --- 0.23175 0.23486 0.23828 0.24673 0.24779 Eigenvalues --- 0.24855 0.25241 0.25391 0.26192 0.27575 Eigenvalues --- 0.27785 0.28608 0.29767 0.30077 0.30382 Eigenvalues --- 0.30870 0.32261 0.33768 0.34197 0.34416 Eigenvalues --- 0.34509 0.34683 0.34928 0.35221 0.35335 Eigenvalues --- 0.35507 0.35523 0.35566 0.35628 0.35671 Eigenvalues --- 0.35819 0.35935 0.36145 0.36432 0.36509 Eigenvalues --- 0.36875 0.39435 0.39628 0.40609 0.41559 Eigenvalues --- 0.42676 0.43120 0.43644 0.44780 0.45046 Eigenvalues --- 0.45886 0.46145 0.46838 0.47392 0.47857 Eigenvalues --- 0.48158 0.48502 0.49242 0.49501 0.51108 Eigenvalues --- 0.52259 0.52474 0.53349 0.55951 0.59541 Eigenvalues --- 0.60860 0.64427 1.29550 Eigenvalue 1 is 1.94D-09 Eigenvector: D76 D75 D65 D74 D73 1 -0.33546 -0.33352 0.31937 -0.31558 -0.31364 D67 D63 D66 D68 D64 1 0.31349 0.30961 0.26601 0.26013 0.25626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-1.32099971D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00594 0.94050 0.01208 0.00922 0.03225 Iteration 1 RMS(Cart)= 0.00031472 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 3.27520 0.00000 0.00003 0.00000 0.00003 3.27524 R2 3.24645 0.00001 0.00004 0.00000 0.00004 3.24649 R3 2.55974 0.00000 -0.00002 0.00000 -0.00002 2.55972 R4 2.54163 0.00001 0.00004 0.00000 0.00004 2.54168 R5 2.65419 0.00002 0.00007 0.00000 0.00007 2.65427 R6 1.84125 -0.00001 -0.00002 -0.00001 -0.00003 1.84122 R7 2.55556 0.00002 0.00006 0.00001 0.00007 2.55563 R8 2.54002 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73577 0.00003 0.00008 0.00000 0.00009 2.73586 R10 2.49458 0.00000 -0.00001 0.00000 -0.00001 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49745 0.00001 0.00001 -0.00001 0.00000 2.49746 R13 2.46232 -0.00001 -0.00002 -0.00001 -0.00003 2.46229 R14 2.60721 -0.00001 -0.00004 0.00000 -0.00004 2.60717 R15 2.19187 -0.00002 -0.00001 0.00000 -0.00002 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93580 0.00000 -0.00002 -0.00002 -0.00004 2.93576 R19 2.06046 0.00000 0.00001 0.00001 0.00001 2.06048 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95511 0.00002 0.00008 0.00000 0.00009 2.95520 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00002 2.88412 R23 2.90172 0.00001 -0.00001 -0.00001 -0.00001 2.90170 R24 2.84688 -0.00001 -0.00002 -0.00001 -0.00003 2.84684 R25 2.06377 0.00000 -0.00001 0.00000 -0.00001 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06421 0.00000 0.00001 0.00000 0.00002 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58135 0.00000 0.00001 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78672 R32 2.71252 0.00000 0.00000 0.00001 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 -0.00001 2.64612 R34 2.64540 0.00000 0.00001 0.00000 0.00001 2.64540 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00001 0.00000 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00001 0.00002 0.00000 0.00002 2.63382 R44 2.63593 0.00001 0.00003 0.00000 0.00003 2.63596 R45 2.61785 -0.00001 -0.00002 0.00000 -0.00003 2.61783 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61717 0.00000 -0.00001 0.00000 -0.00002 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61597 0.00001 0.00001 0.00000 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56338 -0.00001 -0.00002 0.00000 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-0.00004 -0.00002 -0.00006 3.13171 D122 0.00068 0.00000 0.00002 -0.00001 0.00001 0.00069 D123 -0.00876 0.00000 0.00002 -0.00002 0.00000 -0.00876 D124 -3.13986 0.00000 0.00008 0.00000 0.00008 -3.13978 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001987 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-2.202028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992778 7.928354 6.677866 2 9 0 -2.006168 10.812509 2.835446 3 9 0 2.413237 9.468185 0.000904 4 8 0 1.073055 8.393529 4.472423 5 7 0 1.116734 11.170746 5.083942 6 7 0 2.152511 10.907789 5.912771 7 7 0 2.697414 12.553427 4.460858 8 7 0 -0.511508 7.358037 6.486393 9 7 0 3.789948 4.280716 11.977810 10 6 0 3.071174 11.761489 5.500668 11 6 0 1.461727 12.147170 4.227080 12 6 0 -0.104993 10.396430 5.145629 13 6 0 -0.064364 9.169152 4.193987 14 6 0 -1.365175 8.319718 4.372568 15 6 0 -1.373871 7.104520 3.433940 16 6 0 -1.499507 7.859570 5.800755 17 6 0 -2.209188 7.236000 8.040970 18 6 0 -0.890990 7.006993 7.765537 19 6 0 2.997821 4.743176 11.267892 20 6 0 0.109592 6.428507 8.681416 21 6 0 -0.108445 6.397717 10.064262 22 6 0 0.832782 5.842645 10.916243 23 6 0 2.017418 5.315256 10.389290 24 6 0 2.251149 5.348188 9.010181 25 6 0 1.300440 5.902087 8.167175 26 6 0 0.063041 9.652185 2.751849 27 6 0 1.188655 9.324885 1.997906 28 6 0 1.314235 9.798793 0.702266 29 6 0 0.354199 10.599374 0.106071 30 6 0 -0.774428 10.932031 0.846841 31 6 0 -0.898429 10.457558 2.141384 32 1 0 4.042804 11.819195 5.970607 33 1 0 0.790971 12.526728 3.469818 34 1 0 0.903506 7.945566 5.320898 35 1 0 -2.219671 8.957391 4.136169 36 1 0 -2.757702 7.022613 8.946250 37 1 0 -1.011586 6.824731 10.486037 38 1 0 0.658165 5.824292 11.985786 39 1 0 3.169769 4.939656 8.604895 40 1 0 1.475198 5.923844 7.098013 41 1 0 1.961728 8.704697 2.431099 42 1 0 0.486870 10.952648 -0.909228 43 1 0 -1.557552 11.555330 0.432192 44 1 0 -0.946679 11.045064 4.901260 45 1 0 -0.209873 10.061890 6.178032 46 1 0 -0.494933 6.482289 3.615185 47 1 0 -2.270673 6.503447 3.600269 48 1 0 -1.364993 7.426888 2.390354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904685 0.000000 3 F 8.727995 5.419684 0.000000 4 O 4.648803 4.244146 4.790142 0.000000 5 N 5.471909 3.864788 5.515153 2.844081 0.000000 6 N 5.994698 5.174323 6.090206 3.092141 1.352382 7 N 7.660594 5.272233 5.430531 4.465807 2.190568 8 N 2.553160 5.243739 7.420810 2.763902 4.376619 9 N 9.348799 12.642867 13.124460 8.979286 10.106631 10 C 7.269817 5.812347 5.994959 4.048817 2.083860 11 C 6.606616 3.967904 5.093418 3.781677 1.344112 12 C 4.096150 3.020684 5.802700 2.419219 1.447753 13 C 4.035449 2.883896 4.879536 1.404578 2.488652 14 C 2.848975 2.997936 5.891249 2.441390 3.846334 15 C 3.717879 3.808829 5.631593 2.954224 5.045772 16 C 1.733180 4.215401 7.178822 2.944088 4.280470 17 C 1.717970 6.319028 9.538980 4.984729 5.940370 18 C 2.539577 6.327035 8.790046 4.077322 5.344038 19 C 8.191518 11.531819 12.231618 7.950358 9.115556 20 C 3.986032 7.607317 9.481441 4.743964 6.036968 21 C 4.704243 8.680295 10.819327 6.053748 7.006172 22 C 6.078563 9.902447 11.609781 6.934519 7.904747 23 C 6.760548 10.172000 11.194734 6.736238 7.952654 24 C 6.292513 9.279596 9.907963 5.590461 7.113679 25 C 4.975492 7.967009 8.980164 4.462082 6.107277 26 C 5.265285 2.373808 3.622841 2.358965 2.975727 27 C 6.429363 3.622346 2.346946 2.646511 3.596664 28 C 7.599783 4.074696 1.344997 4.030759 4.595688 29 C 7.843793 3.614726 2.351656 4.944445 5.068247 30 C 6.924161 2.342225 3.608276 4.796044 4.646128 31 C 5.600254 1.354547 4.065420 3.685201 3.637055 32 H 8.070828 6.887141 6.619675 4.774846 3.125467 33 H 6.764124 3.341401 4.901000 4.262409 2.133122 34 H 4.125856 4.781530 5.735852 0.974334 3.240895 35 H 2.849006 2.275725 6.230984 3.357536 4.114464 36 H 2.453812 7.229802 10.617846 6.047250 6.865543 37 H 4.432299 8.684648 11.342632 6.555182 7.252601 38 H 6.777203 10.756844 12.648938 7.951335 8.742442 39 H 7.114967 9.724571 9.752363 5.779513 7.445706 40 H 4.915017 7.361279 7.988193 3.626952 5.631603 41 H 6.571520 4.511160 2.587010 2.248015 3.719272 42 H 8.877967 4.500828 2.596702 5.987894 6.030123 43 H 7.363645 2.555126 4.506589 5.765461 5.379451 44 H 4.129979 2.333278 6.147282 3.360635 2.075294 45 H 3.542085 3.868202 6.737218 2.708955 2.046089 46 H 4.208367 4.652164 5.516888 2.616540 5.170720 47 H 3.467478 4.384397 6.609396 3.938728 5.954787 48 H 4.613449 3.474426 4.914406 3.348654 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.475129 6.433665 0.000000 9 N 9.131484 11.231026 7.624178 0.000000 10 C 1.320066 1.359436 5.761741 9.921289 0.000000 11 C 2.203361 1.321596 5.651013 11.286076 2.088323 12 C 2.438508 3.602087 3.345853 9.962491 3.475267 13 C 3.300244 4.376294 2.955537 9.966967 4.273081 14 C 4.630815 5.868280 2.474234 10.036361 5.727092 15 C 5.748464 6.878991 3.182045 10.374807 6.761446 16 C 4.758301 6.437528 1.302988 8.884962 6.017155 17 C 6.085695 8.072606 2.305151 7.760286 7.403743 18 C 5.283167 7.386506 1.379655 6.861997 6.590417 19 C 8.209405 10.364650 6.481946 1.159879 9.084215 20 C 5.648264 7.875568 2.463314 5.387415 6.879595 21 C 6.533571 8.784289 3.726368 4.831234 7.726993 22 C 7.241002 9.496496 4.871047 3.508757 8.328960 23 C 7.164768 9.380822 5.079471 2.595290 8.158612 24 C 6.364970 8.532934 4.247502 3.509163 7.356599 25 C 5.555665 7.741359 2.868444 4.831918 6.676701 26 C 3.991723 4.275258 4.420411 11.307558 4.588467 27 C 4.331371 4.331971 5.187057 11.480804 4.663717 28 C 5.392767 4.860885 6.538100 12.795164 5.473908 29 C 6.086609 5.317250 7.208621 13.880490 6.150946 30 C 5.850744 5.267232 6.681849 13.746709 6.093830 31 C 4.871786 4.764736 5.351247 12.525555 5.361229 32 H 2.099336 2.151398 6.396071 9.642567 1.080850 33 H 3.231528 2.148813 6.124667 12.221969 3.147900 34 H 3.268806 5.018980 1.925054 8.128786 4.392308 35 H 5.106500 6.100378 3.316520 10.930606 6.141487 36 H 6.957498 8.970336 3.347954 7.718813 8.264670 37 H 6.899105 9.103704 4.065913 5.634903 8.117538 38 H 8.059561 10.298754 5.827850 3.491526 9.117548 39 H 6.625781 8.681341 4.887578 3.492188 7.495556 40 H 5.167520 7.238768 2.525467 5.645384 6.259133 41 H 4.124567 4.412921 4.937185 10.679593 4.471811 42 H 7.022538 6.023854 8.283308 14.882901 6.958420 43 H 6.649858 5.943995 7.440754 14.656639 6.867099 44 H 3.262971 3.968442 4.036854 10.875182 4.125009 45 H 2.523246 4.196279 2.738045 9.113615 3.756692 46 H 5.645610 6.911220 3.001840 9.650940 6.643953 47 H 6.656610 7.875580 3.486358 10.576146 7.732648 48 H 6.074284 6.860870 4.184580 11.330981 6.938472 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346437 1.553539 0.000000 14 C 4.760455 2.549199 1.563822 0.000000 15 C 5.839351 3.921302 2.560311 1.535515 0.000000 16 C 5.443241 2.968083 2.521179 1.506485 2.487509 17 C 7.220870 4.774825 4.810055 3.917139 4.683991 18 C 6.669136 4.355455 4.256079 3.668833 4.359521 19 C 10.332073 8.892066 8.888553 8.909145 9.276769 20 C 7.373770 5.319046 5.261028 4.931307 5.494876 21 C 8.342322 6.338980 6.491758 6.137494 6.786903 22 C 9.213442 7.410557 7.553757 7.333934 7.902310 23 C 9.217194 7.603876 7.587365 7.527926 7.942242 24 C 8.350293 6.780185 6.569406 6.589024 6.878949 25 C 7.385893 5.595006 5.321900 5.229673 5.567881 26 C 3.218320 2.512433 1.526209 2.538109 3.003425 27 C 3.606811 3.567898 2.533196 3.629246 3.682221 28 C 4.238036 4.702644 3.806455 4.778914 4.684770 29 C 4.539274 5.064503 4.351067 5.133817 5.125909 30 C 4.231191 4.383446 3.849067 4.427631 4.658568 31 C 3.574249 3.107856 2.562974 3.125123 3.624860 32 H 3.131997 4.461958 5.200762 6.636739 7.615984 33 H 1.080475 2.854692 3.539680 4.812781 5.838508 34 H 4.377388 2.656035 1.924542 2.487213 3.074803 35 H 4.871925 2.749855 2.166457 1.092096 2.154445 36 H 8.144644 5.732732 5.869047 4.953805 5.683948 37 H 8.580220 6.488367 6.781109 6.303532 7.066938 38 H 10.041017 8.262844 8.510128 8.263301 8.882693 39 H 8.604123 7.243409 6.914070 7.064215 7.215961 40 H 6.853628 5.129603 4.619052 4.608251 4.789219 41 H 3.914865 3.808146 2.725535 3.871149 3.833077 42 H 5.362732 6.109089 5.433923 6.185447 6.093730 43 H 4.885438 5.066504 4.698357 5.102230 5.371586 44 H 2.733053 1.090357 2.190379 2.807519 4.226513 45 H 3.308905 1.090308 2.180502 2.762170 4.198925 46 H 6.024435 4.220760 2.782020 2.169584 1.092041 47 H 6.795242 4.715255 3.510881 2.171454 1.092340 48 H 5.800429 4.242325 2.824927 2.174009 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.366000 0.000000 19 C 7.734821 6.613633 5.702123 0.000000 20 C 3.596575 2.537510 1.474668 4.227536 0.000000 21 C 4.716944 3.034724 2.503544 3.719559 1.400268 22 C 5.972921 4.411600 3.775453 2.453545 2.420886 23 C 6.316404 5.202698 4.266719 1.435412 2.792125 24 C 5.538491 4.939414 3.764812 2.453735 2.421042 25 C 4.155886 3.756693 2.486865 3.720030 1.399886 26 C 3.866633 6.243058 5.748415 10.258376 6.749372 27 C 4.882112 7.240677 6.554625 10.497513 7.363606 28 C 6.137778 8.534577 7.908664 11.833266 8.745103 29 C 6.585755 8.991433 8.551205 12.879054 9.538999 30 C 5.874267 8.214297 7.955367 12.693703 9.079856 31 C 4.527895 6.848478 6.598299 11.451117 7.747347 32 H 6.813567 8.023683 7.121894 8.900745 7.202650 33 H 5.697537 7.608429 7.193724 11.236718 8.050673 34 H 2.451964 4.194179 3.174491 7.071647 3.771584 35 H 2.120069 4.267408 4.329175 9.789959 5.699122 36 H 3.489655 1.079784 2.208833 6.611497 2.940149 37 H 4.822949 2.753497 2.729265 4.584704 2.161179 38 H 6.859484 5.077027 4.648566 2.675476 3.403656 39 H 6.179907 5.875746 4.633375 2.675766 3.404000 40 H 3.778728 4.023136 2.686567 4.593501 2.150983 41 H 4.903975 7.143128 6.283027 9.739407 6.904920 42 H 7.650927 10.059237 9.629031 13.897649 10.610874 43 H 6.517935 8.773525 8.655034 13.585627 9.854612 44 H 3.355902 5.095161 4.951080 9.788098 6.059528 45 H 2.579866 3.931088 3.509485 8.030236 4.423852 46 H 2.771784 4.805656 4.202095 8.589981 5.102454 47 H 2.697388 4.501138 4.416621 9.468264 5.611535 48 H 3.440369 5.716517 5.412355 10.249250 6.538243 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407625 1.399707 0.000000 24 C 2.789315 2.426793 1.399163 0.000000 25 C 2.414445 2.789196 2.407535 1.386114 0.000000 26 C 8.005769 9.042257 8.997724 7.904361 6.702249 27 C 8.678530 9.580677 9.336986 8.131114 7.056055 28 C 10.061725 10.963951 10.697430 9.471386 8.420770 29 C 10.818203 11.820124 11.680445 10.509831 9.377701 30 C 10.293901 11.396396 11.419321 10.342801 9.121003 31 C 8.937471 10.064426 10.147580 9.121725 7.867496 32 H 7.961363 8.395398 8.119617 7.370412 6.881688 33 H 9.047675 10.006396 10.069191 9.184726 8.136989 34 H 5.091108 5.977890 5.817898 4.708856 3.526281 35 H 6.793489 8.061545 8.385678 7.534625 6.162392 36 H 2.942620 4.262015 5.272495 5.281702 4.281478 37 H 1.084390 2.133370 3.385667 3.873471 3.402038 38 H 2.146803 1.083859 2.157657 3.408592 3.873030 39 H 3.873291 3.408698 2.157094 1.083982 2.147618 40 H 3.395749 3.872747 3.390706 2.142397 1.083568 41 H 8.238504 9.025715 8.650100 7.391498 6.418293 42 H 11.896187 12.886952 12.719248 11.528977 10.418788 43 H 11.021690 12.176362 12.282619 11.252409 9.997861 44 H 6.996931 8.149335 8.469654 7.717754 6.493531 45 H 5.342212 6.429604 6.725032 6.024673 4.851979 46 H 6.461201 7.448317 7.318632 6.158988 4.927536 47 H 6.816863 7.974432 8.117286 7.144834 5.828474 48 H 7.843913 8.945994 8.937710 7.824295 6.542263 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405779 1.385295 0.000000 29 C 2.825258 2.428926 1.384936 0.000000 30 C 2.443035 2.785958 2.380681 1.390395 0.000000 31 C 1.394890 2.378960 2.720462 2.394094 1.384320 32 H 5.558313 5.490911 6.267578 7.034668 7.088424 33 H 3.050961 3.546333 3.921068 3.901315 3.445800 34 H 3.196707 3.609170 4.993487 5.876977 5.634858 35 H 2.758596 4.040285 4.998813 5.055947 4.099709 36 H 7.296701 8.315869 9.604745 10.031247 9.209634 37 H 8.304636 9.118125 10.486976 11.129106 10.480471 38 H 10.013617 10.596854 11.981023 12.807085 12.337643 39 H 8.131287 8.173577 9.460749 10.591972 10.566582 40 H 5.897783 6.136797 7.479754 8.485545 8.319850 41 H 2.146072 1.081634 2.145963 3.402897 3.867485 42 H 3.908237 3.404929 2.147749 1.083160 2.162192 43 H 3.410145 3.868849 3.377206 2.162174 1.083383 44 H 2.753110 3.993512 4.929146 4.988463 4.059651 45 H 3.461368 4.469062 5.690003 6.121746 5.431157 46 H 3.332405 3.678370 4.770470 5.475883 5.248052 47 H 4.010061 4.742892 5.666506 5.989657 5.425170 48 H 2.668690 3.205858 3.956493 4.270625 3.875206 31 32 33 34 35 31 C 0.000000 32 H 6.397873 0.000000 33 H 2.983332 4.162808 0.000000 34 H 4.434679 5.028153 4.942288 0.000000 35 H 2.824066 7.125565 4.716795 3.490215 0.000000 36 H 7.846142 8.837903 8.536959 5.234450 5.212459 37 H 9.101839 8.419064 9.218965 5.621611 6.806507 38 H 10.991014 9.142047 10.837989 6.998624 8.928311 39 H 9.422020 7.418203 9.465272 4.995607 8.072036 40 H 7.124383 6.528308 7.565054 2.751787 5.623787 41 H 3.367039 5.153551 4.130076 3.169709 4.522744 42 H 3.386797 7.792798 4.663287 6.930411 6.063204 43 H 2.135622 7.880841 3.960599 6.556420 4.572432 44 H 2.822129 5.161175 2.695141 3.634029 2.562079 45 H 4.114024 4.606127 3.796254 2.540299 3.070571 46 H 4.258833 7.390645 6.181418 2.646935 3.061417 47 H 4.432426 8.586948 6.758003 3.887889 2.512296 48 H 3.076463 7.832933 5.641080 3.742085 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336455 0.000000 38 H 4.726828 2.457274 0.000000 39 H 6.292070 4.957413 4.303622 0.000000 40 H 4.747706 4.298186 4.956589 2.472022 0.000000 41 H 8.218858 8.789591 10.064197 7.331484 5.454351 42 H 11.095173 12.212172 13.878428 11.570331 9.506922 43 H 9.719828 11.124588 13.085860 11.528564 9.238202 44 H 5.985136 7.000368 8.945529 8.242455 6.076026 45 H 4.836493 5.448014 7.241598 6.599162 4.561716 46 H 5.816557 6.898754 8.475232 6.380201 4.040219 47 H 5.393167 7.007305 8.908212 7.555801 5.157684 48 H 6.714376 8.125735 9.936488 8.085228 5.699814 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476365 5.985430 4.539395 0.000000 45 H 4.538429 7.176918 6.087797 1.771908 0.000000 46 H 3.518003 6.435709 6.082462 4.762035 4.411688 47 H 4.911790 6.909052 6.005562 4.906304 4.853275 48 H 3.563921 5.171810 4.573347 4.423893 4.756473 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774678 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318877 0.0729678 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4684741658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4260171884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000098 0.000062 0.000022 Rot= 1.000000 0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3654 3477. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000154 0.000002334 0.000002585 2 9 -0.000000303 -0.000000084 0.000000960 3 9 -0.000001356 -0.000000989 -0.000000300 4 8 -0.000000240 0.000002477 -0.000002218 5 7 0.000006031 -0.000003692 -0.000000753 6 7 -0.000002911 -0.000001298 -0.000000259 7 7 0.000005028 0.000001628 -0.000000556 8 7 0.000006882 0.000000023 0.000004297 9 7 0.000000633 -0.000003534 0.000000738 10 6 0.000002078 -0.000001785 -0.000001795 11 6 -0.000000429 0.000000010 -0.000001161 12 6 0.000001038 0.000004795 0.000003258 13 6 0.000002441 -0.000005326 0.000000484 14 6 -0.000002478 0.000002229 -0.000003160 15 6 -0.000003140 -0.000001826 -0.000001156 16 6 -0.000006017 0.000003512 -0.000000735 17 6 0.000001015 -0.000000384 -0.000000754 18 6 -0.000001655 0.000002229 0.000000518 19 6 -0.000002055 -0.000001041 -0.000007753 20 6 -0.000001443 0.000000366 -0.000001159 21 6 -0.000001477 0.000001281 0.000002020 22 6 -0.000000523 -0.000000751 0.000003183 23 6 0.000001431 -0.000002888 0.000002384 24 6 0.000002228 -0.000003398 -0.000003634 25 6 0.000000609 -0.000001354 -0.000001750 26 6 -0.000002016 0.000004522 -0.000000749 27 6 -0.000002607 0.000000570 0.000000293 28 6 0.000001572 0.000000179 -0.000003113 29 6 -0.000003336 0.000000606 0.000002474 30 6 -0.000001588 0.000002251 0.000000286 31 6 0.000002467 0.000001013 -0.000000894 32 1 0.000002090 -0.000003316 -0.000000538 33 1 0.000001201 -0.000000621 0.000000923 34 1 -0.000000593 -0.000003202 0.000003107 35 1 0.000000551 0.000002140 0.000001569 36 1 0.000000199 0.000001041 0.000000412 37 1 0.000001685 -0.000000265 -0.000000332 38 1 0.000000667 -0.000000833 -0.000001266 39 1 -0.000001463 -0.000002024 -0.000001735 40 1 -0.000001148 -0.000001328 -0.000000718 41 1 -0.000000958 -0.000001577 -0.000000637 42 1 -0.000000692 0.000000697 -0.000000328 43 1 0.000000400 0.000001659 0.000001338 44 1 0.000003148 -0.000001034 0.000003578 45 1 0.000000112 0.000000745 -0.000000072 46 1 -0.000001340 0.000000465 0.000000403 47 1 -0.000001192 0.000003180 0.000000867 48 1 -0.000002388 0.000002597 0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007753 RMS 0.000002233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006421 RMS 0.000001115 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -1.98D-08 DEPred=-2.20D-08 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.85D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00096 0.00286 0.00330 0.00378 Eigenvalues --- 0.00643 0.00763 0.00914 0.01112 0.01385 Eigenvalues --- 0.01441 0.01707 0.01824 0.01838 0.01938 Eigenvalues --- 0.02039 0.02131 0.02154 0.02159 0.02162 Eigenvalues --- 0.02192 0.02216 0.02231 0.02233 0.02252 Eigenvalues --- 0.02274 0.02359 0.02384 0.02388 0.02444 Eigenvalues --- 0.02656 0.02834 0.03238 0.04047 0.04450 Eigenvalues --- 0.04685 0.04810 0.05201 0.05335 0.05413 Eigenvalues --- 0.05564 0.05827 0.06008 0.06153 0.06501 Eigenvalues --- 0.07040 0.07817 0.08290 0.09214 0.12083 Eigenvalues --- 0.12349 0.12959 0.13597 0.14489 0.15157 Eigenvalues --- 0.15350 0.15668 0.15884 0.15931 0.15961 Eigenvalues --- 0.16004 0.16045 0.16079 0.16381 0.17404 Eigenvalues --- 0.17672 0.18364 0.18859 0.19808 0.21131 Eigenvalues --- 0.21727 0.21933 0.22273 0.22465 0.22866 Eigenvalues --- 0.23207 0.23433 0.24194 0.24570 0.24809 Eigenvalues --- 0.24942 0.25050 0.25228 0.25697 0.27790 Eigenvalues --- 0.28045 0.28926 0.29707 0.29840 0.30491 Eigenvalues --- 0.31367 0.32378 0.33416 0.34165 0.34307 Eigenvalues --- 0.34498 0.34682 0.34888 0.35184 0.35355 Eigenvalues --- 0.35501 0.35549 0.35559 0.35642 0.35659 Eigenvalues --- 0.35809 0.35910 0.36158 0.36585 0.36811 Eigenvalues --- 0.37036 0.39233 0.39549 0.39789 0.41541 Eigenvalues --- 0.42711 0.43071 0.43631 0.44680 0.45227 Eigenvalues --- 0.45722 0.46265 0.46652 0.47217 0.47974 Eigenvalues --- 0.48091 0.48396 0.48997 0.49563 0.50766 Eigenvalues --- 0.52331 0.52590 0.53408 0.55977 0.59656 Eigenvalues --- 0.60915 0.64664 1.29398 Eigenvalue 1 is 2.67D-07 Eigenvector: D67 D65 D68 D66 D63 1 0.28263 0.28122 0.27836 0.27695 0.26703 D64 D35 D33 D34 D58 1 0.26276 -0.17982 -0.16619 -0.16452 -0.15440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-6.96496581D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03676 0.00715 1.00555 -0.04085 -0.00861 Iteration 1 RMS(Cart)= 0.00020616 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84122 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46229 0.00001 0.00001 0.00000 0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93576 0.00000 0.00002 0.00000 0.00002 2.93578 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 -0.00001 0.00000 -0.00001 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00001 2.64541 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64403 0.00000 0.00001 0.00000 0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 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0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00001 0.00000 0.00001 2.13974 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00001 0.00000 0.00001 2.07605 A74 2.13831 0.00000 -0.00001 0.00000 -0.00001 2.13831 A75 2.06195 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10266 0.00000 -0.00001 0.00000 -0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 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0.00031 0.30967 D68 -2.84785 0.00000 0.00027 -0.00001 0.00026 -2.84759 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13761 0.00000 0.00000 0.00001 0.00000 3.13761 D71 3.10453 0.00000 -0.00002 0.00000 -0.00002 3.10451 D72 -0.02641 0.00000 0.00000 0.00001 0.00000 -0.02640 D73 2.83222 0.00000 -0.00032 0.00000 -0.00032 2.83190 D74 -0.30712 0.00000 -0.00032 -0.00001 -0.00032 -0.30745 D75 -0.32051 0.00000 -0.00034 -0.00001 -0.00034 -0.32086 D76 2.82333 0.00000 -0.00034 -0.00001 -0.00035 2.82298 D77 3.13269 0.00000 0.00000 -0.00001 -0.00001 3.13268 D78 -0.02737 0.00000 -0.00001 -0.00001 -0.00001 -0.02738 D79 -0.01114 0.00000 0.00000 0.00000 -0.00001 -0.01115 D80 3.11198 0.00000 -0.00001 0.00000 -0.00001 3.11197 D81 -3.13633 0.00000 0.00000 0.00001 0.00001 -3.13632 D82 -0.00131 0.00000 0.00000 0.00001 0.00000 -0.00131 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 -0.00001 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00001 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 -0.00001 0.00000 -0.00001 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14150 D94 0.00329 0.00000 0.00001 0.00000 0.00001 0.00330 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14085 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 -0.00001 3.13836 D100 0.00337 0.00000 0.00001 0.00000 0.00001 0.00337 D101 -3.10971 0.00000 -0.00001 0.00000 -0.00001 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00001 0.02732 D103 0.00178 0.00000 0.00001 0.00000 0.00001 0.00179 D104 3.13880 0.00000 0.00002 0.00000 0.00003 3.13883 D105 -0.02203 0.00000 -0.00001 0.00000 0.00000 -0.02203 D106 3.10881 0.00000 0.00001 0.00000 0.00001 3.10882 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D111 0.00212 0.00000 -0.00001 0.00000 -0.00001 0.00211 D112 -3.13746 0.00000 -0.00002 0.00000 -0.00002 -3.13748 D113 -3.14039 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00001 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13171 0.00000 0.00002 0.00000 0.00002 3.13173 D122 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D123 -0.00876 0.00000 0.00002 0.00000 0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001183 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-2.306902D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927891 6.677680 2 9 0 -2.006186 10.812524 2.835528 3 9 0 2.413165 9.468318 0.000843 4 8 0 1.073029 8.393398 4.472320 5 7 0 1.116868 11.170573 5.083984 6 7 0 2.152635 10.907536 5.912788 7 7 0 2.697568 12.553282 4.461005 8 7 0 -0.511487 7.358103 6.486376 9 7 0 3.789998 4.281181 11.978002 10 6 0 3.071319 11.761246 5.500745 11 6 0 1.461868 12.147066 4.227203 12 6 0 -0.104899 10.396322 5.145675 13 6 0 -0.064361 9.169087 4.193960 14 6 0 -1.365212 8.319714 4.372525 15 6 0 -1.374012 7.104571 3.433819 16 6 0 -1.499539 7.859484 5.800689 17 6 0 -2.209286 7.235581 8.040791 18 6 0 -0.891015 7.006885 7.765460 19 6 0 2.997876 4.743537 11.268008 20 6 0 0.109593 6.428526 8.681389 21 6 0 -0.108408 6.397936 10.064247 22 6 0 0.832839 5.842972 10.916279 23 6 0 2.017453 5.315496 10.389358 24 6 0 2.251151 5.348230 9.010235 25 6 0 1.300425 5.902027 8.167182 26 6 0 0.063021 9.652211 2.751844 27 6 0 1.188614 9.324936 1.997861 28 6 0 1.314181 9.798910 0.702241 29 6 0 0.354137 10.599529 0.106108 30 6 0 -0.774473 10.932159 0.846913 31 6 0 -0.898451 10.457619 2.141434 32 1 0 4.042951 11.818883 5.970687 33 1 0 0.791105 12.526695 3.469983 34 1 0 0.903512 7.945463 5.320823 35 1 0 -2.219678 8.957450 4.136195 36 1 0 -2.757830 7.021988 8.946004 37 1 0 -1.011535 6.825025 10.485978 38 1 0 0.658256 5.824775 11.985830 39 1 0 3.169753 4.939628 8.604980 40 1 0 1.475145 5.923632 7.098010 41 1 0 1.961680 8.704701 2.431004 42 1 0 0.486794 10.952850 -0.909177 43 1 0 -1.557601 11.555482 0.432310 44 1 0 -0.946564 11.045007 4.901387 45 1 0 -0.209763 10.061731 6.178061 46 1 0 -0.495100 6.482282 3.614991 47 1 0 -2.270843 6.503545 3.600141 48 1 0 -1.365159 7.427022 2.390260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648879 4.244152 4.790149 0.000000 5 N 5.472206 3.864869 5.515104 2.844074 0.000000 6 N 5.994987 5.174394 6.090182 3.092150 1.352376 7 N 7.660894 5.272354 5.430556 4.465859 2.190570 8 N 2.553166 5.243648 7.420831 2.763865 4.376434 9 N 9.348774 12.642746 13.124573 8.979282 10.106277 10 C 7.270111 5.812444 5.994965 4.048854 2.083858 11 C 6.606907 3.968017 5.093405 3.781707 1.344112 12 C 4.096429 3.020744 5.802683 2.419220 1.447752 13 C 4.035562 2.883904 4.879539 1.404577 2.488653 14 C 2.848969 2.997884 5.891267 2.441395 3.846335 15 C 3.717698 3.808741 5.631637 2.954246 5.045780 16 C 1.733180 4.215367 7.178845 2.944102 4.280487 17 C 1.717968 6.319061 9.539022 4.984789 5.940553 18 C 2.539573 6.326984 8.790081 4.077334 5.343988 19 C 8.191495 11.531694 12.231699 7.950339 9.115215 20 C 3.986026 7.607237 9.481491 4.743964 6.036799 21 C 4.704241 8.680123 10.819320 6.053702 7.005883 22 C 6.078559 9.902275 11.609794 6.934477 7.904409 23 C 6.760532 10.171890 11.194810 6.736227 7.952357 24 C 6.292497 9.279571 9.908104 5.590500 7.113490 25 C 4.975476 7.967006 8.980296 4.462134 6.107159 26 C 5.265369 2.373804 3.622844 2.358975 2.975717 27 C 6.429424 3.622341 2.346947 2.646521 3.596621 28 C 7.599836 4.074698 1.344996 4.030771 4.595657 29 C 7.843842 3.614723 2.351662 4.944454 5.068243 30 C 6.924224 2.342225 3.608282 4.796055 4.646157 31 C 5.600336 1.354548 4.065420 3.685210 3.637089 32 H 8.071111 6.887237 6.619698 4.774881 3.125462 33 H 6.764393 3.341520 4.900988 4.262430 2.133117 34 H 4.125940 4.781535 5.735881 0.974340 3.240826 35 H 2.849036 2.275657 6.231000 3.357537 4.114457 36 H 2.453815 7.229872 10.617892 6.047321 6.865803 37 H 4.432296 8.684403 11.342558 6.555096 7.252271 38 H 6.777203 10.756622 12.648914 7.951269 8.742046 39 H 7.114947 9.724599 9.752571 5.779589 7.445565 40 H 4.914992 7.361365 7.988396 3.627077 5.631613 41 H 6.571571 4.511155 2.587012 2.248018 3.719212 42 H 8.878009 4.500828 2.596705 5.987903 6.030122 43 H 7.363705 2.555127 4.506594 5.765472 5.379499 44 H 4.130268 2.333371 6.147280 3.360638 2.075297 45 H 3.542420 3.868249 6.737203 2.708956 2.046090 46 H 4.208188 4.652090 5.516927 2.616564 5.170731 47 H 3.467185 4.384288 6.609445 3.938746 5.954790 48 H 4.613282 3.474306 4.914462 3.348674 5.237440 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474933 6.433510 0.000000 9 N 9.131066 11.230596 7.624183 0.000000 10 C 1.320067 1.359438 5.761565 9.920822 0.000000 11 C 2.203359 1.321601 5.650855 11.285709 2.088324 12 C 2.438496 3.602092 3.345679 9.962222 3.475263 13 C 3.300250 4.376339 2.955462 9.966896 4.273109 14 C 4.630819 5.868314 2.474250 10.036395 5.727113 15 C 5.748484 6.879049 3.182190 10.375047 6.761491 16 C 4.758316 6.437562 1.302995 8.884967 6.017180 17 C 6.085886 8.072796 2.305155 7.760252 7.403935 18 C 5.283113 7.386465 1.379656 6.861986 6.590369 19 C 8.209001 10.364246 6.481943 1.159880 9.083774 20 C 5.648071 7.875398 2.463318 5.387404 6.879405 21 C 6.533255 8.783969 3.726332 4.831219 7.726662 22 C 7.240622 9.496107 4.871024 3.508737 8.328551 23 C 7.164417 9.380484 5.079474 2.595286 8.158239 24 C 6.364729 8.532735 4.247543 3.509172 7.356355 25 C 5.555509 7.741250 2.868499 4.831922 6.676556 26 C 3.991728 4.275311 4.420376 11.307533 4.588501 27 C 4.331353 4.332002 5.187056 11.480848 4.663731 28 C 5.392759 4.860929 6.538105 12.795225 5.473932 29 C 6.086624 5.317325 7.208604 13.880509 6.150997 30 C 5.850783 5.267331 6.681810 13.746674 6.093903 31 C 4.871824 4.764826 5.351193 12.525495 5.361295 32 H 2.099333 2.151404 6.395889 9.642031 1.080850 33 H 3.231523 2.148821 6.124518 12.221631 3.147901 34 H 3.268732 5.018956 1.925027 8.128763 4.392261 35 H 5.106490 6.100395 3.316501 10.930582 6.141491 36 H 6.957770 8.970607 3.347954 7.718749 8.264947 37 H 6.898763 9.103333 4.065837 5.634891 8.117174 38 H 8.059123 10.298280 5.827811 3.491497 9.117065 39 H 6.625583 8.681199 4.887640 3.492211 7.495360 40 H 5.167499 7.238811 2.525571 5.645397 6.259134 41 H 4.124533 4.412937 4.937199 10.679675 4.471809 42 H 7.022556 6.023932 8.283296 14.882934 6.958475 43 H 6.649912 5.944111 7.440703 14.656578 6.867188 44 H 3.262954 3.968441 4.036675 10.874872 4.124998 45 H 2.523228 4.196269 2.737828 9.113296 3.756674 46 H 5.645640 6.911289 3.002031 9.651262 6.644010 47 H 6.656624 7.875628 3.486539 10.576447 7.732684 48 H 6.074295 6.860924 4.184695 11.331229 6.938512 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346467 1.553548 0.000000 14 C 4.760476 2.549206 1.563820 0.000000 15 C 5.839386 3.921316 2.560317 1.535519 0.000000 16 C 5.443267 2.968099 2.521185 1.506489 2.487514 17 C 7.221047 4.774979 4.810120 3.917139 4.683913 18 C 6.669092 4.355403 4.256064 3.668840 4.359580 19 C 10.331723 8.891803 8.888473 8.909168 9.276983 20 C 7.373610 5.318899 5.260985 4.931324 5.495008 21 C 8.342023 6.338727 6.491648 6.137466 6.787022 22 C 9.213090 7.410278 7.553647 7.333922 7.902470 23 C 9.216897 7.603643 7.587297 7.527951 7.942440 24 C 8.350122 6.780046 6.569403 6.589094 6.879168 25 C 7.385798 5.594920 5.321918 5.229747 5.568074 26 C 3.218347 2.512434 1.526215 2.538111 3.003435 27 C 3.606807 3.567882 2.533198 3.629261 3.682261 28 C 4.238042 4.702637 3.806462 4.778928 4.684801 29 C 4.539312 5.064508 4.351073 5.133813 5.125904 30 C 4.231262 4.383469 3.849078 4.427616 4.658536 31 C 3.574321 3.107885 2.562984 3.125104 3.624824 32 H 3.132001 4.461948 5.200788 6.636756 7.616030 33 H 1.080474 2.854691 3.539704 4.812793 5.838533 34 H 4.377355 2.655989 1.924540 2.487256 3.074898 35 H 4.871932 2.749853 2.166453 1.092095 2.154447 36 H 8.144898 5.732947 5.869134 4.953805 5.683833 37 H 8.579867 6.488065 6.780948 6.303450 7.066999 38 H 10.040590 8.262516 8.509984 8.263265 8.882842 39 H 8.604009 7.243317 6.914110 7.064316 7.216210 40 H 6.853674 5.129631 4.619152 4.608374 4.789427 41 H 3.914846 3.808119 2.725530 3.871167 3.833131 42 H 5.362771 6.109096 5.433930 6.185444 6.093723 43 H 4.885527 5.066538 4.698367 5.102206 5.371533 44 H 2.733058 1.090353 2.190391 2.807523 4.226523 45 H 3.308900 1.090306 2.180507 2.762182 4.198944 46 H 6.024476 4.220777 2.782025 2.169588 1.092042 47 H 6.795268 4.715263 3.510882 2.171454 1.092338 48 H 5.800453 4.242323 2.824924 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734820 6.613604 5.702110 0.000000 20 C 3.596579 2.537500 1.474667 4.227524 0.000000 21 C 4.716916 3.034751 2.503541 3.719553 1.400270 22 C 5.972903 4.411612 3.775451 2.453539 2.420887 23 C 6.316407 5.202675 4.266712 1.435406 2.792118 24 C 5.538524 4.939374 3.764812 2.453730 2.421043 25 C 4.155926 3.756649 2.486865 3.720022 1.399889 26 C 3.866642 6.243111 5.748415 10.258338 6.749357 27 C 4.882133 7.240728 6.554648 10.497537 7.363629 28 C 6.137798 8.534623 7.908688 11.833303 8.745131 29 C 6.585759 8.991467 8.551208 12.879053 9.539000 30 C 5.874262 8.214332 7.955353 12.693655 9.079829 31 C 4.527888 6.848521 6.598279 11.451046 7.747307 32 H 6.813584 8.023868 7.121836 8.900242 7.202441 33 H 5.697553 7.608583 7.193675 11.236396 8.050521 34 H 2.452003 4.194243 3.174509 7.071612 3.771579 35 H 2.120064 4.267413 4.329158 9.789928 5.699101 36 H 3.489656 1.079784 2.208826 6.611444 2.940125 37 H 4.822881 2.753562 2.729252 4.584707 2.161175 38 H 6.859452 5.077056 4.648564 2.675475 3.403656 39 H 6.179958 5.875693 4.633377 2.675764 3.404002 40 H 3.778797 4.023068 2.686566 4.593497 2.150985 41 H 4.904000 7.143178 6.283062 9.739465 6.904964 42 H 7.650931 10.059268 9.629035 13.897660 10.610879 43 H 6.517919 8.773553 8.655008 13.585556 9.854569 44 H 3.355903 5.095297 4.951003 9.787799 6.059355 45 H 2.579889 3.931283 3.509420 8.029926 4.423667 46 H 2.771798 4.805581 4.202184 8.590273 5.102640 47 H 2.697386 4.501004 4.416690 9.468538 5.611701 48 H 3.440365 5.716441 5.412402 10.249467 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386113 0.000000 26 C 8.005681 9.042175 8.997696 7.904405 6.702308 27 C 8.678490 9.580649 9.337013 8.131209 7.056155 28 C 10.061686 10.963927 10.697468 9.471495 8.420880 29 C 10.818127 11.820059 11.680448 10.509913 9.377787 30 C 10.293788 11.396289 11.419283 10.342847 9.121061 31 C 8.937347 10.064306 10.147522 9.121748 7.867536 32 H 7.961010 8.394951 8.119195 7.370125 6.881513 33 H 9.047383 10.006060 10.068917 9.184579 8.136911 34 H 5.091060 5.977842 5.817873 4.708876 3.526319 35 H 6.793407 8.061475 8.385652 7.534656 6.162433 36 H 2.942677 4.262038 5.272449 5.281617 4.281391 37 H 1.084389 2.133378 3.385673 3.873481 3.402043 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395757 3.872756 3.390708 2.142399 1.083569 41 H 8.238497 9.025723 8.650158 7.391615 6.418410 42 H 11.896115 12.886894 12.719261 11.529070 10.418882 43 H 11.021554 12.176231 12.282559 11.252438 9.997905 44 H 6.996635 8.149011 8.469388 7.717596 6.493429 45 H 5.341921 6.429282 6.724751 6.024484 4.851846 46 H 6.461389 7.448554 7.318905 6.159272 4.927783 47 H 6.817033 7.974652 8.117537 7.145089 5.828690 48 H 7.844012 8.946140 8.937907 7.824522 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378955 2.720462 2.394090 1.384320 32 H 5.558350 5.490935 6.267615 7.034732 7.088506 33 H 3.050982 3.546326 3.921074 3.901354 3.445878 34 H 3.196727 3.609198 4.993517 5.877000 5.634878 35 H 2.758593 4.040294 4.998825 5.055942 4.099691 36 H 7.296773 8.315930 9.604800 10.031296 9.209691 37 H 8.304485 9.118023 10.486870 11.128955 10.480282 38 H 10.013494 10.596789 11.980958 12.806973 12.337485 39 H 8.131385 8.173730 9.460922 10.592119 10.566690 40 H 5.897928 6.136978 7.479943 8.485716 8.319996 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993507 4.929153 4.988484 4.059693 45 H 3.461369 4.469049 5.689998 6.121749 5.431176 46 H 3.332412 3.678408 4.770495 5.475873 5.248019 47 H 4.010066 4.742931 5.666538 5.989648 5.425128 48 H 2.668690 3.205902 3.956529 4.270612 3.875153 31 32 33 34 35 31 C 0.000000 32 H 6.397943 0.000000 33 H 2.983407 4.162814 0.000000 34 H 4.434695 5.028099 4.942260 0.000000 35 H 2.824044 7.125565 4.716796 3.490241 0.000000 36 H 7.846211 8.838175 8.537187 5.234517 5.212474 37 H 9.101645 8.418687 9.218608 5.621531 6.806363 38 H 10.990847 9.141522 10.837575 6.998556 8.928209 39 H 9.422098 7.417959 9.465186 4.995656 8.072106 40 H 7.124511 6.528282 7.565114 2.751901 5.623888 41 H 3.367035 5.153559 4.130056 3.169735 4.522756 42 H 3.386796 7.792868 4.663329 6.930435 6.063200 43 H 2.135623 7.880938 3.960699 6.556438 4.572405 44 H 2.822177 5.161157 2.695146 3.633990 2.562076 45 H 4.114046 4.606100 3.796244 2.540242 3.070572 46 H 4.258799 7.390705 6.181447 2.647051 3.061419 47 H 4.432380 8.586984 6.758018 3.887982 2.512295 48 H 3.076402 7.832978 5.641094 3.742172 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726892 2.457287 0.000000 39 H 6.291960 4.957422 4.303632 0.000000 40 H 4.747583 4.298186 4.956597 2.472027 0.000000 41 H 8.218913 8.789528 10.064174 7.331657 5.454541 42 H 11.095218 12.212022 13.878320 11.570492 9.507099 43 H 9.719882 11.124372 13.085673 11.528657 9.238336 44 H 5.985340 7.000009 8.945144 8.242349 6.076044 45 H 4.836755 5.447684 7.241232 6.599016 4.561698 46 H 5.816436 6.898887 8.475464 6.380511 4.040468 47 H 5.392975 7.007421 8.908430 7.556079 5.157888 48 H 6.714266 8.125767 9.936617 8.085499 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476350 5.985454 4.539449 0.000000 45 H 4.538406 7.176923 6.087825 1.771892 0.000000 46 H 3.518059 6.435697 6.082411 4.762048 4.411712 47 H 4.911846 6.909040 6.005493 4.906306 4.853289 48 H 3.563984 5.171797 4.573268 4.423889 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318853 0.0729696 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4664927721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240360397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000478 -0.000066 0.000017 Rot= 1.000000 0.000001 0.000006 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3660 3590. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3659 3509. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000219 0.000002142 0.000000981 2 9 0.000000339 0.000001663 0.000001195 3 9 -0.000001731 -0.000000528 -0.000000655 4 8 -0.000000381 -0.000000539 -0.000000403 5 7 0.000002038 -0.000000660 0.000000447 6 7 0.000001646 -0.000001618 -0.000000167 7 7 0.000002239 -0.000001887 -0.000000404 8 7 -0.000000313 -0.000000444 0.000001592 9 7 -0.000000175 -0.000002869 -0.000001938 10 6 0.000001222 -0.000001330 -0.000001047 11 6 0.000002309 -0.000000124 0.000000119 12 6 0.000000917 0.000000289 0.000000916 13 6 0.000000175 0.000000260 0.000000157 14 6 -0.000000219 0.000001235 0.000000748 15 6 -0.000001706 0.000001969 0.000000405 16 6 -0.000000890 0.000001213 0.000000509 17 6 0.000000885 0.000001107 0.000001085 18 6 0.000000056 0.000000689 0.000000374 19 6 0.000000467 -0.000003147 -0.000001346 20 6 0.000000123 -0.000000237 -0.000000570 21 6 0.000000272 -0.000000268 -0.000000450 22 6 0.000000481 -0.000001083 -0.000000793 23 6 -0.000000068 -0.000001420 -0.000001258 24 6 -0.000000623 -0.000001624 -0.000000946 25 6 -0.000001414 -0.000000809 -0.000000715 26 6 -0.000000115 0.000000325 0.000000272 27 6 -0.000000405 -0.000000411 -0.000000415 28 6 -0.000001066 -0.000000148 -0.000000281 29 6 -0.000000660 0.000000729 -0.000000097 30 6 -0.000000364 0.000001313 0.000001109 31 6 -0.000000666 0.000001859 0.000000619 32 1 0.000002229 -0.000002472 -0.000001163 33 1 0.000001500 0.000000212 0.000000003 34 1 -0.000000828 -0.000000121 -0.000000807 35 1 -0.000000324 0.000002164 0.000000892 36 1 0.000000436 0.000001513 0.000000945 37 1 0.000001024 0.000000183 0.000000226 38 1 0.000000984 -0.000001123 -0.000000344 39 1 -0.000001018 -0.000002199 -0.000001584 40 1 -0.000001055 -0.000000881 -0.000000844 41 1 -0.000001138 -0.000000497 -0.000000695 42 1 -0.000001073 0.000000744 0.000000350 43 1 -0.000000030 0.000001853 0.000001145 44 1 0.000001494 0.000000970 0.000000601 45 1 0.000001213 0.000000097 0.000000715 46 1 -0.000001856 0.000000688 0.000000069 47 1 -0.000002201 0.000001855 0.000000906 48 1 -0.000001950 0.000001366 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000794 RMS 0.000000222 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -2.12D-09 DEPred=-2.31D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00157 0.00210 0.00310 0.00536 Eigenvalues --- 0.00605 0.00787 0.00862 0.01088 0.01485 Eigenvalues --- 0.01583 0.01752 0.01833 0.01906 0.01980 Eigenvalues --- 0.02061 0.02110 0.02149 0.02162 0.02181 Eigenvalues --- 0.02211 0.02223 0.02237 0.02238 0.02248 Eigenvalues --- 0.02266 0.02334 0.02405 0.02444 0.02535 Eigenvalues --- 0.02663 0.03106 0.03497 0.04367 0.04393 Eigenvalues --- 0.04695 0.04910 0.05273 0.05470 0.05610 Eigenvalues --- 0.05661 0.05720 0.05943 0.06816 0.07206 Eigenvalues --- 0.07653 0.08542 0.08951 0.09200 0.12268 Eigenvalues --- 0.12645 0.13357 0.13589 0.14704 0.15197 Eigenvalues --- 0.15614 0.15779 0.15838 0.15950 0.16001 Eigenvalues --- 0.16006 0.16043 0.16089 0.16755 0.16931 Eigenvalues --- 0.18167 0.18767 0.19211 0.20592 0.21639 Eigenvalues --- 0.22094 0.22230 0.22363 0.22646 0.22916 Eigenvalues --- 0.23198 0.23524 0.23768 0.24744 0.24807 Eigenvalues --- 0.24911 0.25246 0.25514 0.27188 0.28093 Eigenvalues --- 0.28264 0.28954 0.29813 0.30230 0.30888 Eigenvalues --- 0.32312 0.32654 0.33923 0.34086 0.34326 Eigenvalues --- 0.34614 0.34647 0.35101 0.35326 0.35491 Eigenvalues --- 0.35510 0.35557 0.35570 0.35603 0.35821 Eigenvalues --- 0.35895 0.35975 0.36259 0.36987 0.37294 Eigenvalues --- 0.38023 0.38411 0.40115 0.40674 0.42492 Eigenvalues --- 0.42897 0.43269 0.43823 0.45066 0.45608 Eigenvalues --- 0.45874 0.46132 0.46872 0.47454 0.47884 Eigenvalues --- 0.48408 0.48823 0.49807 0.50116 0.51401 Eigenvalues --- 0.52201 0.53324 0.53848 0.56784 0.59927 Eigenvalues --- 0.60891 0.66296 1.28799 Eigenvalue 1 is 4.36D-06 Eigenvector: D37 D34 D38 D36 D35 1 -0.24715 -0.24384 -0.23935 -0.23717 -0.23604 D33 D31 D32 D30 D63 1 -0.23386 -0.19854 -0.19075 -0.18856 0.18365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-2.22202340D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19110 0.02628 0.00402 0.75448 0.02413 Iteration 1 RMS(Cart)= 0.00004755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73585 0.00000 0.00000 -0.00001 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00001 0.00000 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 -0.00001 2.25531 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00001 2.00887 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90044 A17 1.86046 0.00000 0.00000 0.00001 0.00001 1.86047 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00001 1.89703 A21 1.91344 0.00000 0.00000 0.00000 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 -0.00001 1.91494 A25 1.90812 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09152 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11858 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 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0.00000 0.00002 -0.00002 -0.00001 -2.84760 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13761 0.00000 0.00000 0.00003 0.00003 3.13764 D71 3.10451 0.00000 0.00000 -0.00002 -0.00002 3.10449 D72 -0.02640 0.00000 0.00000 0.00003 0.00003 -0.02638 D73 2.83190 0.00000 0.00000 0.00004 0.00004 2.83194 D74 -0.30745 0.00000 0.00000 0.00003 0.00003 -0.30741 D75 -0.32086 0.00000 0.00000 -0.00001 -0.00001 -0.32087 D76 2.82298 0.00000 0.00001 -0.00002 -0.00001 2.82297 D77 3.13268 0.00000 0.00001 -0.00003 -0.00002 3.13266 D78 -0.02738 0.00000 0.00000 -0.00002 -0.00002 -0.02740 D79 -0.01115 0.00000 0.00000 -0.00002 -0.00002 -0.01116 D80 3.11197 0.00000 0.00000 -0.00001 -0.00001 3.11196 D81 -3.13632 0.00000 -0.00001 0.00002 0.00001 -3.13631 D82 -0.00131 0.00000 0.00000 0.00003 0.00002 -0.00128 D83 0.00748 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 0.00002 0.00002 -3.14068 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D87 -3.11609 0.00000 0.00000 0.00000 0.00001 -3.11608 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01586 D89 3.13789 0.00000 0.00000 0.00002 0.00002 3.13791 D90 0.00034 0.00000 0.00000 0.00001 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 -0.00003 -0.00003 -3.14153 D94 0.00330 0.00000 0.00000 -0.00002 -0.00002 0.00327 D95 -0.00395 0.00000 0.00000 -0.00001 -0.00001 -0.00397 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14083 D97 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13836 0.00000 0.00000 0.00000 0.00001 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13882 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10883 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13749 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D116 3.14028 0.00000 0.00000 0.00001 0.00001 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 -0.00001 0.00000 3.13173 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00874 0.00000 0.00000 -0.00001 0.00000 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.073413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927866 6.677676 2 9 0 -2.006211 10.812506 2.835501 3 9 0 2.413170 9.468359 0.000835 4 8 0 1.073015 8.393392 4.472303 5 7 0 1.116874 11.170555 5.084003 6 7 0 2.152610 10.907499 5.912846 7 7 0 2.697628 12.553215 4.461057 8 7 0 -0.511487 7.358148 6.486387 9 7 0 3.789993 4.281142 11.977972 10 6 0 3.071323 11.761184 5.500820 11 6 0 1.461929 12.147030 4.227216 12 6 0 -0.104906 10.396329 5.145648 13 6 0 -0.064370 9.169087 4.193943 14 6 0 -1.365223 8.319722 4.372524 15 6 0 -1.374025 7.104555 3.433845 16 6 0 -1.499546 7.859514 5.800696 17 6 0 -2.209291 7.235574 8.040792 18 6 0 -0.891009 7.006929 7.765474 19 6 0 2.997873 4.743506 11.267985 20 6 0 0.109605 6.428570 8.681399 21 6 0 -0.108407 6.397935 10.064255 22 6 0 0.832836 5.842948 10.916276 23 6 0 2.017464 5.315506 10.389349 24 6 0 2.251177 5.348302 9.010229 25 6 0 1.300451 5.902111 8.167184 26 6 0 0.063011 9.652215 2.751826 27 6 0 1.188614 9.324958 1.997849 28 6 0 1.314179 9.798930 0.702227 29 6 0 0.354121 10.599528 0.106087 30 6 0 -0.774495 10.932145 0.846888 31 6 0 -0.898468 10.457612 2.141410 32 1 0 4.042944 11.818794 5.970788 33 1 0 0.791202 12.526666 3.469968 34 1 0 0.903499 7.945461 5.320806 35 1 0 -2.219693 8.957444 4.136182 36 1 0 -2.757833 7.021955 8.945999 37 1 0 -1.011540 6.825004 10.485989 38 1 0 0.658242 5.824704 11.985823 39 1 0 3.169793 4.939736 8.604972 40 1 0 1.475184 5.923768 7.098015 41 1 0 1.961689 8.704740 2.430998 42 1 0 0.486776 10.952842 -0.909201 43 1 0 -1.557635 11.555451 0.432282 44 1 0 -0.946541 11.045036 4.901308 45 1 0 -0.209828 10.061748 6.178033 46 1 0 -0.495105 6.482277 3.615022 47 1 0 -2.270849 6.503525 3.600193 48 1 0 -1.365188 7.426983 2.390280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904798 0.000000 3 F 8.728062 5.419685 0.000000 4 O 4.648889 4.244157 4.790156 0.000000 5 N 5.472220 3.864922 5.515111 2.844070 0.000000 6 N 5.994965 5.174444 6.090229 3.092156 1.352379 7 N 7.660909 5.272438 5.430546 4.465828 2.190569 8 N 2.553165 5.243639 7.420848 2.763858 4.376378 9 N 9.348774 12.642764 13.124583 8.979289 10.106255 10 C 7.270097 5.812510 5.995001 4.048840 2.083855 11 C 6.606946 3.968100 5.093371 3.781682 1.344117 12 C 4.096464 3.020752 5.802666 2.419225 1.447748 13 C 4.035583 2.883910 4.879541 1.404576 2.488658 14 C 2.848975 2.997879 5.891289 2.441391 3.846330 15 C 3.717672 3.808749 5.631693 2.954234 5.045785 16 C 1.733181 4.215359 7.178866 2.944100 4.280455 17 C 1.717970 6.319078 9.539045 4.984796 5.940543 18 C 2.539574 6.326984 8.790100 4.077334 5.343937 19 C 8.191497 11.531713 12.231712 7.950348 9.115193 20 C 3.986028 7.607239 9.481504 4.743961 6.036743 21 C 4.704252 8.680148 10.819347 6.053720 7.005863 22 C 6.078567 9.902303 11.609819 6.934496 7.904396 23 C 6.760535 10.171901 11.194819 6.736229 7.952317 24 C 6.292491 9.279555 9.908092 5.590474 7.113404 25 C 4.975470 7.966984 8.980285 4.462102 6.107062 26 C 5.265393 2.373806 3.622844 2.358980 2.975741 27 C 6.429451 3.622342 2.346948 2.646527 3.596626 28 C 7.599864 4.074700 1.344994 4.030778 4.595676 29 C 7.843865 3.614724 2.351660 4.944460 5.068285 30 C 6.924245 2.342225 3.608280 4.796061 4.646209 31 C 5.600360 1.354550 4.065419 3.685215 3.637134 32 H 8.071079 6.887301 6.619747 4.774863 3.125457 33 H 6.764458 3.341618 4.900908 4.262400 2.133122 34 H 4.125948 4.781538 5.735888 0.974338 3.240808 35 H 2.849052 2.275654 6.231015 3.357538 4.114475 36 H 2.453818 7.229896 10.617915 6.047330 6.865803 37 H 4.432313 8.684441 11.342593 6.555122 7.252270 38 H 6.777216 10.756666 12.648949 7.951300 8.742058 39 H 7.114939 9.724569 9.752541 5.779547 7.445455 40 H 4.914977 7.361311 7.988361 3.627003 5.631466 41 H 6.571598 4.511156 2.587014 2.248022 3.719192 42 H 8.878031 4.500829 2.596700 5.987908 6.030167 43 H 7.363719 2.555123 4.506594 5.765476 5.379559 44 H 4.130360 2.333352 6.147211 3.360635 2.075287 45 H 3.542410 3.868223 6.737210 2.708988 2.046092 46 H 4.208162 4.652094 5.516983 2.616542 5.170719 47 H 3.467135 4.384302 6.609512 3.938731 5.954790 48 H 4.613258 3.474320 4.914535 3.348672 5.237472 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474847 6.433436 0.000000 9 N 9.131012 11.230515 7.624186 0.000000 10 C 1.320067 1.359436 5.761476 9.920737 0.000000 11 C 2.203367 1.321598 5.650806 11.285668 2.088323 12 C 2.438497 3.602085 3.345659 9.962249 3.475257 13 C 3.300259 4.376334 2.955455 9.966907 4.273110 14 C 4.630803 5.868309 2.474248 10.036395 5.727098 15 C 5.748477 6.879056 3.182183 10.375011 6.761486 16 C 4.758260 6.437525 1.302996 8.884971 6.017125 17 C 6.085834 8.072773 2.305155 7.760249 7.403884 18 C 5.283020 7.386391 1.379658 6.861985 6.590272 19 C 8.208946 10.364167 6.481948 1.159878 9.083689 20 C 5.647970 7.875304 2.463320 5.387403 6.879290 21 C 6.533189 8.783912 3.726342 4.831216 7.726581 22 C 7.240565 9.496050 4.871032 3.508734 8.328475 23 C 7.164337 9.380388 5.079477 2.595283 8.158131 24 C 6.364603 8.532587 4.247537 3.509172 7.356198 25 C 5.555369 7.741102 2.868491 4.831922 6.676393 26 C 3.991768 4.275334 4.420377 11.307546 4.588536 27 C 4.331389 4.331993 5.187067 11.480859 4.663754 28 C 5.392814 4.860948 6.538118 12.795236 5.473983 29 C 6.086695 5.317394 7.208609 13.880521 6.151079 30 C 5.850853 5.267421 6.681809 13.746688 6.093989 31 C 4.871879 4.764894 5.351191 12.525510 5.361359 32 H 2.099328 2.151403 6.395784 9.641911 1.080849 33 H 3.231530 2.148819 6.124488 12.221602 3.147900 34 H 3.268709 5.018910 1.925020 8.128772 4.392221 35 H 5.106495 6.100423 3.316501 10.930591 6.141502 36 H 6.957724 8.970596 3.347953 7.718740 8.264903 37 H 6.898714 9.103303 4.065847 5.634889 8.117116 38 H 8.059094 10.298255 5.827822 3.491492 9.117018 39 H 6.625436 8.681015 4.887632 3.492210 7.495173 40 H 5.167312 7.238611 2.525549 5.645400 6.258924 41 H 4.124544 4.412879 4.937214 10.679683 4.471794 42 H 7.022634 6.024013 8.283301 14.882945 6.958568 43 H 6.649989 5.944226 7.440697 14.656592 6.867289 44 H 3.262953 3.968424 4.036692 10.874934 4.124986 45 H 2.523239 4.196274 2.737797 9.113357 3.756681 46 H 5.645617 6.911267 3.002025 9.651217 6.643983 47 H 6.656602 7.875633 3.486524 10.576388 7.732669 48 H 6.074321 6.860966 4.184691 11.331199 6.938545 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346467 1.553547 0.000000 14 C 4.760482 2.549199 1.563819 0.000000 15 C 5.839403 3.921315 2.560320 1.535521 0.000000 16 C 5.443249 2.968087 2.521183 1.506489 2.487509 17 C 7.221054 4.775005 4.810136 3.917144 4.683887 18 C 6.669050 4.355397 4.256066 3.668844 4.359569 19 C 10.331685 8.891831 8.888485 8.909170 9.276950 20 C 7.373554 5.318897 5.260985 4.931326 5.494991 21 C 8.342006 6.338759 6.491670 6.137479 6.787005 22 C 9.213073 7.410316 7.553670 7.333932 7.902446 23 C 9.216844 7.603658 7.587303 7.527952 7.942413 24 C 8.350019 6.780021 6.569381 6.589081 6.879140 25 C 7.385691 5.594882 5.321890 5.229732 5.568051 26 C 3.218361 2.512426 1.526218 2.538120 3.003464 27 C 3.606781 3.567866 2.533199 3.629279 3.682308 28 C 4.238036 4.702625 3.806466 4.778947 4.684852 29 C 4.539350 5.064501 4.351076 5.133824 5.125944 30 C 4.231330 4.383467 3.849081 4.427620 4.658565 31 C 3.574380 3.107883 2.562987 3.125108 3.624849 32 H 3.131999 4.461941 5.200784 6.636733 7.616015 33 H 1.080474 2.854689 3.539700 4.812811 5.838561 34 H 4.377324 2.655996 1.924540 2.487249 3.074876 35 H 4.871969 2.749861 2.166459 1.092093 2.154444 36 H 8.144919 5.732983 5.869153 4.953810 5.683800 37 H 8.579875 6.488112 6.780981 6.303469 7.066985 38 H 10.040603 8.262575 8.510021 8.263283 8.882818 39 H 8.603873 7.243272 6.914072 7.064296 7.216181 40 H 6.853514 5.129545 4.619087 4.608341 4.789404 41 H 3.914782 3.808098 2.725529 3.871189 3.833182 42 H 5.362815 6.109090 5.433932 6.185454 6.093762 43 H 4.885617 5.066538 4.698369 5.102203 5.371552 44 H 2.733042 1.090353 2.190382 2.807533 4.226532 45 H 3.308906 1.090308 2.180507 2.762146 4.198918 46 H 6.024466 4.220768 2.782020 2.169590 1.092042 47 H 6.795288 4.715259 3.510884 2.171457 1.092338 48 H 5.800498 4.242333 2.824935 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226560 1.365996 0.000000 19 C 7.734826 6.613602 5.702111 0.000000 20 C 3.596583 2.537501 1.474668 4.227525 0.000000 21 C 4.716928 3.034758 2.503544 3.719553 1.400271 22 C 5.972914 4.411616 3.775453 2.453539 2.420887 23 C 6.316412 5.202676 4.266713 1.435405 2.792120 24 C 5.538520 4.939370 3.764809 2.453731 2.421041 25 C 4.155920 3.756646 2.486863 3.720024 1.399889 26 C 3.866648 6.243130 5.748423 10.258353 6.749362 27 C 4.882149 7.240749 6.554662 10.497550 7.363638 28 C 6.137815 8.534646 7.908704 11.833317 8.745142 29 C 6.585767 8.991486 8.551218 12.879068 9.539007 30 C 5.874264 8.214349 7.955359 12.693671 9.079833 31 C 4.527889 6.848539 6.598285 11.451063 7.747311 32 H 6.813518 8.023794 7.121716 8.900122 7.202297 33 H 5.697554 7.608617 7.193657 11.236372 8.050488 34 H 2.452001 4.194250 3.174509 7.071623 3.771579 35 H 2.120064 4.267426 4.329166 9.789938 5.699108 36 H 3.489659 1.079783 2.208822 6.611437 2.940122 37 H 4.822896 2.753572 2.729253 4.584708 2.161173 38 H 6.859467 5.077063 4.648567 2.675473 3.403656 39 H 6.179950 5.875689 4.633374 2.675762 3.404001 40 H 3.778778 4.023061 2.686561 4.593501 2.150985 41 H 4.904020 7.143200 6.283079 9.739476 6.904974 42 H 7.650939 10.059286 9.629045 13.897673 10.610886 43 H 6.517914 8.773565 8.655008 13.585570 9.854569 44 H 3.355929 5.095380 4.951044 9.787862 6.059396 45 H 2.579843 3.931283 3.509402 8.029985 4.423670 46 H 2.771796 4.805552 4.202172 8.590231 5.102620 47 H 2.697374 4.500956 4.416666 9.468481 5.611669 48 H 3.440360 5.716419 5.412394 10.249439 6.538350 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789325 2.426804 1.399167 0.000000 25 C 2.414456 2.789206 2.407536 1.386113 0.000000 26 C 8.005706 9.042200 8.997704 7.904387 6.702286 27 C 8.678515 9.580674 9.337021 8.131193 7.056138 28 C 10.061714 10.963954 10.697478 9.471481 8.420865 29 C 10.818152 11.820085 11.680456 10.509897 9.377769 30 C 10.293813 11.396315 11.419292 10.342830 9.121040 31 C 8.937373 10.064333 10.147531 9.121731 7.867514 32 H 7.960898 8.394842 8.119052 7.369932 6.881320 33 H 9.047389 10.006064 10.068881 9.184494 8.136824 34 H 5.091080 5.977862 5.817878 4.708854 3.526289 35 H 6.793428 8.061494 8.385661 7.534648 6.162423 36 H 2.942679 4.262037 5.272446 5.281612 4.281387 37 H 1.084388 2.133379 3.385674 3.873479 3.402042 38 H 2.146804 1.083858 2.157661 3.408601 3.873039 39 H 3.873299 3.408707 2.157097 1.083981 2.147618 40 H 3.395757 3.872758 3.390711 2.142402 1.083569 41 H 8.238522 9.025746 8.650165 7.391600 6.418395 42 H 11.896140 12.886918 12.719268 11.529053 10.418863 43 H 11.021576 12.176255 12.282566 11.252419 9.997881 44 H 6.996715 8.149094 8.469440 7.717603 6.493426 45 H 5.341960 6.429336 6.724792 6.024488 4.851829 46 H 6.461366 7.448522 7.318870 6.159238 4.927757 47 H 6.816994 7.974603 8.117491 7.145050 5.828661 48 H 7.844000 8.946121 8.937884 7.824496 6.542438 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385299 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380686 1.390394 0.000000 31 C 1.394888 2.378955 2.720463 2.394089 1.384319 32 H 5.558385 5.490962 6.267674 7.034823 7.088598 33 H 3.050976 3.546266 3.921025 3.901358 3.445932 34 H 3.196731 3.609203 4.993524 5.877005 5.634882 35 H 2.758602 4.040309 4.998840 5.055950 4.099694 36 H 7.296795 8.315952 9.604825 10.031318 9.209713 37 H 8.304521 9.118058 10.486907 11.128991 10.480318 38 H 10.013533 10.596825 11.980996 12.807012 12.337526 39 H 8.131351 8.173697 9.460890 10.592086 10.566657 40 H 5.897874 6.136931 7.479901 8.485669 8.319946 41 H 2.146070 1.081635 2.145967 3.402897 3.867485 42 H 3.908238 3.404926 2.147745 1.083161 2.162194 43 H 3.410145 3.868848 3.377211 2.162176 1.083382 44 H 2.753075 3.993448 4.929089 4.988421 4.059639 45 H 3.461366 4.469053 5.690002 6.121746 5.431164 46 H 3.332433 3.678450 4.770543 5.475908 5.248043 47 H 4.010097 4.742982 5.666598 5.989698 5.425167 48 H 2.668732 3.205966 3.956598 4.270668 3.875195 31 32 33 34 35 31 C 0.000000 32 H 6.398008 0.000000 33 H 2.983460 4.162813 0.000000 34 H 4.434698 5.028051 4.942231 0.000000 35 H 2.824049 7.125568 4.716850 3.490240 0.000000 36 H 7.846235 8.838106 8.537237 5.234524 5.212490 37 H 9.101682 8.418598 9.218643 5.621558 6.806393 38 H 10.990889 9.141442 10.837609 6.998586 8.928238 39 H 9.422066 7.417733 9.465066 4.995619 8.072089 40 H 7.124458 6.528045 7.564974 2.751825 5.623857 41 H 3.367034 5.153549 4.129965 3.169741 4.522772 42 H 3.386795 7.792974 4.663337 6.930439 6.063207 43 H 2.135621 7.881046 3.960786 6.556438 4.572400 44 H 2.822129 5.161148 2.695128 3.634005 2.562103 45 H 4.114031 4.606108 3.796248 2.540277 3.070537 46 H 4.258817 7.390666 6.181445 2.647018 3.061416 47 H 4.432412 8.586955 6.758057 3.887953 2.512294 48 H 3.076439 7.833004 5.641145 3.742158 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726892 2.457290 0.000000 39 H 6.291954 4.957420 4.303628 0.000000 40 H 4.747577 4.298184 4.956599 2.472031 0.000000 41 H 8.218935 8.789560 10.064207 7.331624 5.454497 42 H 11.095239 12.212057 13.878359 11.570458 9.507053 43 H 9.719900 11.124405 13.085713 11.528622 9.238282 44 H 5.985439 7.000111 8.945252 8.242330 6.075990 45 H 4.836766 5.447728 7.241306 6.599006 4.561635 46 H 5.816400 6.898866 8.475430 6.380479 4.040447 47 H 5.392918 7.007381 8.908376 7.556046 5.157872 48 H 6.714236 8.125759 9.936600 8.085471 5.700013 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518398 0.000000 44 H 4.476295 5.985391 4.539401 0.000000 45 H 4.538417 7.176920 6.087807 1.771899 0.000000 46 H 3.518109 6.435731 6.082426 4.762047 4.411692 47 H 4.911898 6.909092 6.005522 4.906323 4.853248 48 H 3.564048 5.171850 4.573297 4.423894 4.756461 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774685 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729699 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659548059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234981588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000019 0.000008 -0.000015 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3638 3533. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 0.000002801 0.000001484 2 9 0.000001552 0.000001167 0.000000442 3 9 -0.000000367 -0.000001070 -0.000001376 4 8 0.000000376 0.000000997 -0.000002748 5 7 0.000004568 0.000000760 -0.000002155 6 7 -0.000000984 0.000000459 -0.000003753 7 7 0.000004369 0.000000195 -0.000000955 8 7 -0.000000369 0.000002595 0.000003510 9 7 0.000002441 -0.000005732 0.000000699 10 6 0.000003595 -0.000003248 0.000000695 11 6 -0.000000031 -0.000004582 0.000003726 12 6 -0.000001899 0.000000389 0.000002493 13 6 0.000000508 0.000001407 -0.000000721 14 6 -0.000000511 -0.000000729 0.000000360 15 6 -0.000001038 0.000002664 0.000000894 16 6 -0.000000426 -0.000002758 0.000001991 17 6 0.000001165 0.000002720 0.000000376 18 6 -0.000000164 -0.000002440 -0.000003110 19 6 -0.000000971 0.000000972 -0.000003473 20 6 0.000000605 0.000000422 -0.000000694 21 6 -0.000000146 -0.000000130 -0.000001715 22 6 0.000001637 -0.000001449 -0.000000428 23 6 -0.000002642 -0.000002108 -0.000002373 24 6 0.000000364 -0.000002325 -0.000000572 25 6 -0.000001562 0.000000434 -0.000000552 26 6 -0.000000207 -0.000001022 0.000001224 27 6 -0.000000062 -0.000000262 -0.000001703 28 6 -0.000002742 -0.000000278 0.000002057 29 6 -0.000000675 0.000000949 0.000000052 30 6 -0.000000301 0.000001435 0.000000744 31 6 -0.000002171 0.000001560 0.000001711 32 1 0.000002769 -0.000001617 -0.000000920 33 1 0.000001289 0.000000034 0.000000198 34 1 -0.000001283 -0.000000410 0.000001204 35 1 -0.000000533 0.000003570 0.000000934 36 1 -0.000000231 0.000001763 0.000001498 37 1 0.000000601 -0.000000036 0.000000636 38 1 0.000000790 -0.000000843 -0.000000215 39 1 -0.000001000 -0.000002558 -0.000001947 40 1 -0.000001009 -0.000001705 -0.000000235 41 1 -0.000001124 -0.000000767 -0.000000741 42 1 -0.000001252 0.000001076 0.000000072 43 1 0.000000294 0.000001906 0.000000941 44 1 0.000000931 0.000000099 0.000002080 45 1 0.000001541 0.000001312 -0.000000431 46 1 -0.000002161 0.000000872 -0.000000157 47 1 -0.000002302 0.000001976 0.000000884 48 1 -0.000001680 0.000001537 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005732 RMS 0.000001741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004409 RMS 0.000000774 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 5.18D-10 DEPred=-4.07D-11 R=-1.27D+01 Trust test=-1.27D+01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00189 0.00259 0.00345 0.00459 Eigenvalues --- 0.00567 0.00809 0.00989 0.01047 0.01466 Eigenvalues --- 0.01658 0.01798 0.01842 0.01931 0.02014 Eigenvalues --- 0.02078 0.02116 0.02154 0.02156 0.02185 Eigenvalues --- 0.02209 0.02224 0.02235 0.02243 0.02270 Eigenvalues --- 0.02285 0.02349 0.02392 0.02453 0.02585 Eigenvalues --- 0.02697 0.03284 0.03412 0.03963 0.04572 Eigenvalues --- 0.04698 0.04989 0.05111 0.05484 0.05541 Eigenvalues --- 0.05619 0.05824 0.05900 0.06954 0.07205 Eigenvalues --- 0.08025 0.08219 0.08478 0.09300 0.12289 Eigenvalues --- 0.12502 0.13208 0.13837 0.14640 0.15170 Eigenvalues --- 0.15651 0.15801 0.15900 0.15958 0.16001 Eigenvalues --- 0.16023 0.16032 0.16074 0.16900 0.17313 Eigenvalues --- 0.17859 0.19152 0.19286 0.20847 0.21856 Eigenvalues --- 0.21947 0.22244 0.22447 0.22719 0.23137 Eigenvalues --- 0.23378 0.23925 0.24116 0.24752 0.24836 Eigenvalues --- 0.24925 0.25202 0.25398 0.27139 0.27940 Eigenvalues --- 0.28436 0.28971 0.29677 0.30043 0.30964 Eigenvalues --- 0.32197 0.32700 0.33591 0.34344 0.34379 Eigenvalues --- 0.34558 0.34890 0.34951 0.35324 0.35441 Eigenvalues --- 0.35519 0.35552 0.35566 0.35637 0.35643 Eigenvalues --- 0.35900 0.36002 0.36360 0.36841 0.37371 Eigenvalues --- 0.38098 0.39574 0.39909 0.40714 0.42212 Eigenvalues --- 0.42665 0.43225 0.43689 0.45050 0.45454 Eigenvalues --- 0.45825 0.46376 0.46639 0.47364 0.48222 Eigenvalues --- 0.48386 0.48860 0.49460 0.49900 0.50883 Eigenvalues --- 0.52234 0.52994 0.53485 0.55998 0.59747 Eigenvalues --- 0.60832 0.65176 1.29392 Eigenvalue 1 is 4.14D-05 Eigenvector: A85 D76 D75 D61 D55 1 -0.29537 0.22538 0.22032 -0.21566 -0.20899 D60 D54 D58 D57 D62 1 -0.20098 -0.19431 -0.19291 -0.17823 -0.17388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-3.01093860D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00344 0.01229 0.03118 0.00594 0.95403 Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54001 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73585 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 -0.00001 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78843 0.00000 0.00001 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90044 0.00000 0.00001 0.00000 0.00001 1.90045 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92758 0.00000 -0.00001 0.00000 -0.00001 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88491 0.00000 -0.00001 0.00000 -0.00002 1.88489 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91481 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00001 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 -0.00001 0.00000 -0.00001 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D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.803014D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927870 6.677664 2 9 0 -2.006175 10.812542 2.835548 3 9 0 2.413142 9.468309 0.000824 4 8 0 1.073026 8.393377 4.472306 5 7 0 1.116883 11.170547 5.084001 6 7 0 2.152648 10.907499 5.912805 7 7 0 2.697595 12.553242 4.461023 8 7 0 -0.511494 7.358104 6.486374 9 7 0 3.790031 4.281273 11.978013 10 6 0 3.071337 11.761203 5.500762 11 6 0 1.461891 12.147039 4.227223 12 6 0 -0.104889 10.396303 5.145685 13 6 0 -0.064359 9.169078 4.193957 14 6 0 -1.365216 8.319717 4.372520 15 6 0 -1.374029 7.104579 3.433808 16 6 0 -1.499547 7.859477 5.800682 17 6 0 -2.209301 7.235558 8.040776 18 6 0 -0.891026 7.006874 7.765451 19 6 0 2.997894 4.743594 11.268014 20 6 0 0.109585 6.428527 8.681383 21 6 0 -0.108428 6.397918 10.064238 22 6 0 0.832827 5.842972 10.916274 23 6 0 2.017461 5.315532 10.389360 24 6 0 2.251167 5.348282 9.010238 25 6 0 1.300432 5.902061 8.167181 26 6 0 0.063022 9.652212 2.751844 27 6 0 1.188607 9.324929 1.997851 28 6 0 1.314168 9.798908 0.702232 29 6 0 0.354128 10.599541 0.106111 30 6 0 -0.774473 10.932179 0.846927 31 6 0 -0.898447 10.457634 2.141445 32 1 0 4.042970 11.818831 5.970703 33 1 0 0.791132 12.526676 3.470002 34 1 0 0.903505 7.945434 5.320803 35 1 0 -2.219674 8.957466 4.136194 36 1 0 -2.757850 7.021956 8.945983 37 1 0 -1.011569 6.824980 10.485965 38 1 0 0.658237 5.824763 11.985823 39 1 0 3.169782 4.939707 8.604987 40 1 0 1.475161 5.923678 7.098012 41 1 0 1.961671 8.704687 2.430985 42 1 0 0.486780 10.952866 -0.909174 43 1 0 -1.557597 11.555511 0.432331 44 1 0 -0.946548 11.044997 4.901399 45 1 0 -0.209757 10.061704 6.178068 46 1 0 -0.495110 6.482292 3.614964 47 1 0 -2.270854 6.503548 3.600145 48 1 0 -1.365193 7.427031 2.390249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904777 0.000000 3 F 8.728033 5.419685 0.000000 4 O 4.648886 4.244151 4.790150 0.000000 5 N 5.472214 3.864868 5.515124 2.844076 0.000000 6 N 5.994996 5.174392 6.090209 3.092156 1.352375 7 N 7.660903 5.272349 5.430571 4.465852 2.190570 8 N 2.553166 5.243639 7.420838 2.763868 4.376413 9 N 9.348779 12.642711 13.124566 8.979263 10.106197 10 C 7.270120 5.812440 5.994990 4.048854 2.083856 11 C 6.606914 3.968013 5.093420 3.781701 1.344112 12 C 4.096437 3.020742 5.802694 2.419223 1.447751 13 C 4.035569 2.883903 4.879541 1.404576 2.488652 14 C 2.848969 2.997880 5.891263 2.441394 3.846330 15 C 3.717686 3.808741 5.631631 2.954243 5.045778 16 C 1.733180 4.215363 7.178846 2.944107 4.280481 17 C 1.717969 6.319056 9.539024 4.984796 5.940552 18 C 2.539574 6.326975 8.790087 4.077339 5.343973 19 C 8.191500 11.531666 12.231698 7.950326 9.115149 20 C 3.986026 7.607221 9.481495 4.743963 6.036767 21 C 4.704241 8.680110 10.819331 6.053710 7.005864 22 C 6.078560 9.902257 11.609803 6.934478 7.904375 23 C 6.760534 10.171865 11.194811 6.736217 7.952300 24 C 6.292498 9.279542 9.908098 5.590479 7.113418 25 C 4.975476 7.966981 8.980292 4.462115 6.107097 26 C 5.265372 2.373805 3.622844 2.358975 2.975722 27 C 6.429426 3.622342 2.346947 2.646522 3.596634 28 C 7.599835 4.074698 1.344996 4.030772 4.595673 29 C 7.843839 3.614724 2.351661 4.944455 5.068258 30 C 6.924221 2.342225 3.608282 4.796055 4.646165 31 C 5.600336 1.354547 4.065421 3.685210 3.637092 32 H 8.071121 6.887233 6.619725 4.774882 3.125460 33 H 6.764399 3.341514 4.900992 4.262422 2.133118 34 H 4.125947 4.781531 5.735881 0.974340 3.240827 35 H 2.849040 2.275647 6.230990 3.357535 4.114448 36 H 2.453815 7.229867 10.617894 6.047330 6.865804 37 H 4.432296 8.684398 11.342575 6.555113 7.252273 38 H 6.777205 10.756606 12.648926 7.951275 8.742020 39 H 7.114948 9.724564 9.752557 5.779557 7.445475 40 H 4.914992 7.361338 7.988385 3.627045 5.631539 41 H 6.571576 4.511156 2.587011 2.248020 3.719224 42 H 8.878004 4.500828 2.596705 5.987904 6.030138 43 H 7.363700 2.555127 4.506593 5.765472 5.379505 44 H 4.130278 2.333364 6.147285 3.360638 2.075296 45 H 3.542428 3.868245 6.737215 2.708961 2.046091 46 H 4.208187 4.652082 5.516904 2.616549 5.170718 47 H 3.467158 4.384301 6.609444 3.938738 5.954786 48 H 4.613266 3.474310 4.914467 3.348686 5.237453 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474913 6.433488 0.000000 9 N 9.130972 11.230496 7.624179 0.000000 10 C 1.320068 1.359437 5.761544 9.920718 0.000000 11 C 2.203359 1.321600 5.650834 11.285622 2.088322 12 C 2.438496 3.602091 3.345659 9.962163 3.475261 13 C 3.300252 4.376332 2.955458 9.966869 4.273106 14 C 4.630816 5.868305 2.474252 10.036390 5.727107 15 C 5.748484 6.879042 3.182200 10.375067 6.761488 16 C 4.758312 6.437555 1.302996 8.884965 6.017175 17 C 6.085886 8.072795 2.305153 7.760259 7.403936 18 C 5.283098 7.386450 1.379654 6.861988 6.590355 19 C 8.208924 10.364165 6.481940 1.159880 9.083689 20 C 5.648037 7.875365 2.463314 5.387407 6.879371 21 C 6.533237 8.783952 3.726330 4.831221 7.726645 22 C 7.240584 9.496070 4.871020 3.508739 8.328514 23 C 7.164350 9.380417 5.079469 2.595287 8.158169 24 C 6.364644 8.532650 4.247537 3.509173 7.356266 25 C 5.555438 7.741181 2.868493 4.831924 6.676484 26 C 3.991736 4.275306 4.420375 11.307510 4.588502 27 C 4.331370 4.332005 5.187060 11.480832 4.663742 28 C 5.392781 4.860939 6.538109 12.795211 5.473950 29 C 6.086642 5.317334 7.208605 13.880490 6.151012 30 C 5.850792 5.267333 6.681807 13.746648 6.093909 31 C 4.871829 4.764823 5.351190 12.525467 5.361296 32 H 2.099332 2.151402 6.395870 9.641915 1.080850 33 H 3.231524 2.148820 6.124498 12.221551 3.147899 34 H 3.268739 5.018952 1.925029 8.128748 4.392263 35 H 5.106483 6.100382 3.316502 10.930575 6.141481 36 H 6.957773 8.970612 3.347953 7.718762 8.264952 37 H 6.898769 9.103340 4.065836 5.634893 8.117183 38 H 8.059096 10.298254 5.827808 3.491498 9.117038 39 H 6.625477 8.681090 4.887634 3.492212 7.495245 40 H 5.167415 7.238728 2.525565 5.645399 6.259048 41 H 4.124551 4.412937 4.937207 10.679664 4.471821 42 H 7.022576 6.023946 8.283296 14.882917 6.958493 43 H 6.649920 5.944113 7.440699 14.656549 6.867193 44 H 3.262953 3.968440 4.036657 10.874815 4.124996 45 H 2.523230 4.196272 2.737801 9.113235 3.756676 46 H 5.645631 6.911267 3.002051 9.651296 6.643996 47 H 6.656617 7.875621 3.486536 10.576460 7.732677 48 H 6.074312 6.860932 4.184709 11.331255 6.938526 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346461 1.553548 0.000000 14 C 4.760466 2.549200 1.563818 0.000000 15 C 5.839379 3.921312 2.560316 1.535518 0.000000 16 C 5.443260 2.968094 2.521187 1.506490 2.487512 17 C 7.221045 4.774978 4.810124 3.917140 4.683907 18 C 6.669076 4.355389 4.256063 3.668841 4.359584 19 C 10.331653 8.891754 8.888452 8.909165 9.277001 20 C 7.373578 5.318873 5.260976 4.931322 5.495016 21 C 8.342005 6.338711 6.491646 6.137466 6.787026 22 C 9.213055 7.410252 7.553639 7.333920 7.902478 23 C 9.216837 7.603600 7.587279 7.527947 7.942455 24 C 8.350048 6.779992 6.569376 6.589088 6.879186 25 C 7.385736 5.594871 5.321895 5.229742 5.568089 26 C 3.218345 2.512438 1.526216 2.538108 3.003435 27 C 3.606812 3.567890 2.533199 3.629258 3.682259 28 C 4.238054 4.702646 3.806463 4.778924 4.684796 29 C 4.539323 5.064515 4.351074 5.133808 5.125900 30 C 4.231266 4.383473 3.849078 4.427611 4.658534 31 C 3.574319 3.107886 2.562984 3.125101 3.624825 32 H 3.131998 4.461947 5.200785 6.636751 7.616028 33 H 1.080474 2.854690 3.539695 4.812783 5.838524 34 H 4.377351 2.655991 1.924539 2.487253 3.074890 35 H 4.871918 2.749844 2.166449 1.092096 2.154450 36 H 8.144900 5.732948 5.869138 4.953805 5.683825 37 H 8.579870 6.488066 6.780956 6.303453 7.066999 38 H 10.040564 8.262496 8.509981 8.263265 8.882849 39 H 8.603915 7.243251 6.914075 7.064309 7.216231 40 H 6.853600 5.129573 4.619121 4.608368 4.789447 41 H 3.914849 3.808127 2.725533 3.871167 3.833131 42 H 5.362785 6.109104 5.433930 6.185438 6.093719 43 H 4.885532 5.066540 4.698367 5.102201 5.371532 44 H 2.733056 1.090353 2.190389 2.807516 4.226518 45 H 3.308901 1.090306 2.180509 2.762175 4.198938 46 H 6.024456 4.220766 2.782013 2.169586 1.092042 47 H 6.795264 4.715257 3.510881 2.171455 1.092338 48 H 5.800462 4.242331 2.824935 2.174002 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734819 6.613609 5.702112 0.000000 20 C 3.596577 2.537500 1.474666 4.227527 0.000000 21 C 4.716915 3.034750 2.503540 3.719556 1.400270 22 C 5.972901 4.411613 3.775450 2.453542 2.420887 23 C 6.316405 5.202678 4.266712 1.435408 2.792120 24 C 5.538520 4.939376 3.764811 2.453732 2.421042 25 C 4.155921 3.756650 2.486864 3.720025 1.399888 26 C 3.866643 6.243113 5.748415 10.258321 6.749351 27 C 4.882135 7.240732 6.554652 10.497527 7.363629 28 C 6.137798 8.534624 7.908691 11.833295 8.745132 29 C 6.585757 8.991466 8.551208 12.879041 9.538996 30 C 5.874259 8.214329 7.955349 12.693636 9.079821 31 C 4.527886 6.848519 6.598276 11.451026 7.747298 32 H 6.813581 8.023869 7.121823 8.900149 7.202408 33 H 5.697546 7.608581 7.193660 11.236332 8.050492 34 H 2.452006 4.194251 3.174514 7.071602 3.771579 35 H 2.120066 4.267415 4.329159 9.789923 5.699098 36 H 3.489655 1.079784 2.208827 6.611456 2.940129 37 H 4.822882 2.753559 2.729251 4.584709 2.161175 38 H 6.859451 5.077058 4.648564 2.675476 3.403656 39 H 6.179953 5.875696 4.633375 2.675765 3.404002 40 H 3.778793 4.023070 2.686565 4.593499 2.150984 41 H 4.904005 7.143186 6.283071 9.739461 6.904969 42 H 7.650929 10.059266 9.629035 13.897649 10.610876 43 H 6.517916 8.773548 8.655002 13.585534 9.854558 44 H 3.355898 5.095297 4.950990 9.787752 6.059330 45 H 2.579880 3.931280 3.509401 8.029873 4.423634 46 H 2.771803 4.805588 4.202200 8.590304 5.102661 47 H 2.697373 4.500982 4.416678 9.468546 5.611693 48 H 3.440365 5.716435 5.412408 10.249491 6.538375 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005681 9.042169 8.997681 7.904384 6.702290 27 C 8.678497 9.580651 9.337006 8.131195 7.056144 28 C 10.061693 10.963930 10.697463 9.471484 8.420871 29 C 10.818128 11.820056 11.680438 10.509898 9.377775 30 C 10.293783 11.396280 11.419266 10.342826 9.121044 31 C 8.937342 10.064295 10.147504 9.121725 7.867516 32 H 7.960994 8.394913 8.119120 7.370030 6.881438 33 H 9.047366 10.006028 10.068863 9.184512 8.136855 34 H 5.091070 5.977845 5.817864 4.708856 3.526300 35 H 6.793405 8.061471 8.385647 7.534649 6.162427 36 H 2.942678 4.262043 5.272458 5.281625 4.281396 37 H 1.084389 2.133378 3.385674 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083568 41 H 8.238510 9.025732 8.650157 7.391606 6.418403 42 H 11.896117 12.886892 12.719252 11.529057 10.418872 43 H 11.021547 12.176218 12.282540 11.252416 9.997887 44 H 6.996620 8.148985 8.469346 7.717545 6.493384 45 H 5.341902 6.429252 6.724703 6.024424 4.851791 46 H 6.461408 7.448576 7.318933 6.159302 4.927812 47 H 6.817020 7.974644 8.117541 7.145098 5.828696 48 H 7.844019 8.946152 8.937927 7.824545 6.542479 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390395 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384319 32 H 5.558352 5.490947 6.267634 7.034747 7.088512 33 H 3.050974 3.546322 3.921076 3.901357 3.445877 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758586 4.040288 4.998816 5.055932 4.099680 36 H 7.296775 8.315934 9.604802 10.031295 9.209688 37 H 8.304493 9.118037 10.486883 11.128963 10.480284 38 H 10.013492 10.596795 11.980964 12.806973 12.337479 39 H 8.131356 8.173707 9.460902 10.592098 10.566663 40 H 5.897904 6.136959 7.479928 8.485699 8.319976 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753120 3.993510 4.929156 4.988485 4.059691 45 H 3.461373 4.469058 5.690007 6.121756 5.431179 46 H 3.332398 3.678388 4.770475 5.475855 5.248005 47 H 4.010072 4.742933 5.666540 5.989655 5.425140 48 H 2.668704 3.205915 3.956536 4.270618 3.875159 31 32 33 34 35 31 C 0.000000 32 H 6.397944 0.000000 33 H 2.983401 4.162812 0.000000 34 H 4.434693 5.028102 4.942254 0.000000 35 H 2.824034 7.125556 4.716782 3.490238 0.000000 36 H 7.846209 8.838181 8.537189 5.234526 5.212476 37 H 9.101647 8.418699 9.218612 5.621550 6.806365 38 H 10.990839 9.141495 10.837551 6.998564 8.928207 39 H 9.422069 7.417833 9.465102 4.995625 8.072096 40 H 7.124488 6.528192 7.565047 2.751864 5.623882 41 H 3.367037 5.153572 4.130051 3.169736 4.522752 42 H 3.386796 7.792887 4.663335 6.930434 6.063189 43 H 2.135622 7.880943 3.960699 6.556435 4.572394 44 H 2.822173 5.161155 2.695145 3.633991 2.562064 45 H 4.114047 4.606102 3.796247 2.540247 3.070563 46 H 4.258788 7.390692 6.181424 2.647036 3.061419 47 H 4.432392 8.586976 6.758016 3.887964 2.512307 48 H 3.076412 7.832994 5.641098 3.742176 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726896 2.457287 0.000000 39 H 6.291968 4.957421 4.303630 0.000000 40 H 4.747589 4.298185 4.956597 2.472026 0.000000 41 H 8.218921 8.789548 10.064186 7.331638 5.454525 42 H 11.095215 12.212030 13.878321 11.570473 9.507084 43 H 9.719877 11.124371 13.085663 11.528629 9.238315 44 H 5.985343 7.000010 8.945124 8.242287 6.075993 45 H 4.836755 5.447684 7.241209 6.598945 4.561634 46 H 5.816442 6.898900 8.475485 6.380544 4.040501 47 H 5.392950 7.007399 8.908419 7.556095 5.157903 48 H 6.714256 8.125769 9.936628 8.085527 5.700063 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476353 5.985456 4.539447 0.000000 45 H 4.538417 7.176931 6.087826 1.771894 0.000000 46 H 3.518042 6.435678 6.082399 4.762036 4.411702 47 H 4.911845 6.909047 6.005507 4.906303 4.853276 48 H 3.564000 5.171800 4.573271 4.423891 4.756481 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729701 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4678869218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4254301653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000031 -0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2266 859. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1364 734. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000284 0.000001511 0.000001533 2 9 0.000000192 0.000002003 0.000001194 3 9 -0.000001686 -0.000000529 -0.000000613 4 8 -0.000000298 -0.000000565 -0.000000157 5 7 0.000001136 -0.000000358 0.000000053 6 7 0.000002026 -0.000000791 -0.000000564 7 7 0.000001943 -0.000001288 0.000000085 8 7 -0.000000306 -0.000000247 -0.000000792 9 7 -0.000000260 -0.000003686 -0.000001831 10 6 0.000002688 -0.000002265 -0.000000150 11 6 0.000001503 -0.000000459 -0.000001150 12 6 0.000001238 0.000000684 0.000000287 13 6 0.000000254 0.000000345 0.000000266 14 6 -0.000001367 0.000001014 0.000000768 15 6 -0.000001592 0.000001309 0.000000293 16 6 0.000000102 0.000001953 0.000000454 17 6 -0.000000181 0.000001164 0.000001068 18 6 -0.000000294 0.000001097 0.000000857 19 6 0.000000016 -0.000001391 -0.000002006 20 6 -0.000000229 -0.000000447 0.000000263 21 6 0.000000490 -0.000000051 -0.000000083 22 6 0.000000682 -0.000001371 -0.000000279 23 6 -0.000000320 -0.000001991 -0.000000744 24 6 -0.000000368 -0.000001757 -0.000001459 25 6 -0.000000400 -0.000001255 -0.000000755 26 6 -0.000000537 0.000000895 0.000000287 27 6 -0.000001206 0.000000114 -0.000000152 28 6 -0.000000682 -0.000000167 -0.000000408 29 6 -0.000001275 0.000000826 0.000000538 30 6 -0.000000253 0.000001463 0.000000298 31 6 0.000000357 0.000000692 0.000000913 32 1 0.000002395 -0.000002494 -0.000001006 33 1 0.000001676 -0.000000100 0.000000518 34 1 -0.000000642 0.000000069 -0.000000370 35 1 -0.000000107 0.000001305 0.000001211 36 1 0.000000566 0.000001493 0.000000990 37 1 0.000001047 0.000000154 0.000000258 38 1 0.000000875 -0.000001098 -0.000000652 39 1 -0.000001130 -0.000002183 -0.000001636 40 1 -0.000000979 -0.000000874 -0.000000877 41 1 -0.000001061 -0.000000745 -0.000000611 42 1 -0.000000988 0.000000741 0.000000257 43 1 -0.000000080 0.000001883 0.000001161 44 1 0.000001660 0.000000802 0.000000953 45 1 0.000001268 0.000000224 0.000000346 46 1 -0.000002160 0.000000685 0.000000076 47 1 -0.000002002 0.000002052 0.000000716 48 1 -0.000001996 0.000001635 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001062 RMS 0.000000196 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -4.27D-10 DEPred=-5.80D-10 R= 7.37D-01 Trust test= 7.37D-01 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00022 0.00190 0.00343 0.00400 0.00562 Eigenvalues --- 0.00830 0.00872 0.00997 0.01187 0.01511 Eigenvalues --- 0.01632 0.01801 0.01845 0.01961 0.02062 Eigenvalues --- 0.02096 0.02101 0.02137 0.02156 0.02201 Eigenvalues --- 0.02203 0.02224 0.02237 0.02250 0.02263 Eigenvalues --- 0.02288 0.02325 0.02474 0.02482 0.02532 Eigenvalues --- 0.02674 0.03083 0.03391 0.04214 0.04414 Eigenvalues --- 0.04737 0.04993 0.05425 0.05492 0.05522 Eigenvalues --- 0.05617 0.05833 0.06410 0.06855 0.07089 Eigenvalues --- 0.07762 0.08564 0.08712 0.09298 0.11909 Eigenvalues --- 0.12524 0.14007 0.14286 0.14762 0.15027 Eigenvalues --- 0.15649 0.15783 0.15910 0.15964 0.16008 Eigenvalues --- 0.16015 0.16037 0.16131 0.16909 0.17312 Eigenvalues --- 0.17905 0.19035 0.19742 0.20869 0.21782 Eigenvalues --- 0.21895 0.22083 0.22427 0.22735 0.23035 Eigenvalues --- 0.23425 0.23943 0.24144 0.24779 0.24833 Eigenvalues --- 0.25122 0.25370 0.25732 0.26979 0.28003 Eigenvalues --- 0.28532 0.29015 0.29895 0.30149 0.31032 Eigenvalues --- 0.32125 0.32961 0.33146 0.34361 0.34438 Eigenvalues --- 0.34619 0.34859 0.35136 0.35339 0.35517 Eigenvalues --- 0.35549 0.35560 0.35574 0.35681 0.35787 Eigenvalues --- 0.35973 0.36085 0.36335 0.36911 0.37467 Eigenvalues --- 0.38426 0.39687 0.40412 0.40812 0.42459 Eigenvalues --- 0.42853 0.43167 0.43830 0.45295 0.45521 Eigenvalues --- 0.45699 0.46522 0.47298 0.47636 0.48068 Eigenvalues --- 0.48363 0.48993 0.49298 0.50328 0.51443 Eigenvalues --- 0.52107 0.53279 0.53604 0.56462 0.59404 Eigenvalues --- 0.60608 0.66204 1.29697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-2.38678825D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44863 0.05196 0.47098 0.02789 0.00054 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.288712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927913 6.677685 2 9 0 -2.006188 10.812517 2.835526 3 9 0 2.413166 9.468324 0.000840 4 8 0 1.073028 8.393389 4.472314 5 7 0 1.116868 11.170564 5.083991 6 7 0 2.152630 10.907530 5.912803 7 7 0 2.697573 12.553268 4.461016 8 7 0 -0.511493 7.358095 6.486375 9 7 0 3.790008 4.281192 11.977995 10 6 0 3.071316 11.761239 5.500764 11 6 0 1.461875 12.147054 4.227208 12 6 0 -0.104899 10.396313 5.145676 13 6 0 -0.064360 9.169081 4.193956 14 6 0 -1.365213 8.319711 4.372522 15 6 0 -1.374015 7.104569 3.433817 16 6 0 -1.499542 7.859483 5.800688 17 6 0 -2.209286 7.235599 8.040797 18 6 0 -0.891018 7.006891 7.765462 19 6 0 2.997883 4.743544 11.268002 20 6 0 0.109590 6.428530 8.681390 21 6 0 -0.108413 6.397927 10.064247 22 6 0 0.832838 5.842964 10.916276 23 6 0 2.017458 5.315503 10.389354 24 6 0 2.251156 5.348249 9.010231 25 6 0 1.300425 5.902043 8.167180 26 6 0 0.063022 9.652209 2.751841 27 6 0 1.188616 9.324935 1.997856 28 6 0 1.314182 9.798912 0.702238 29 6 0 0.354138 10.599533 0.106107 30 6 0 -0.774473 10.932160 0.846913 31 6 0 -0.898451 10.457618 2.141432 32 1 0 4.042946 11.818877 5.970711 33 1 0 0.791116 12.526680 3.469982 34 1 0 0.903503 7.945444 5.320809 35 1 0 -2.219676 8.957450 4.136190 36 1 0 -2.757831 7.022017 8.946011 37 1 0 -1.011543 6.825006 10.485979 38 1 0 0.658254 5.824758 11.985827 39 1 0 3.169762 4.939659 8.604974 40 1 0 1.475147 5.923658 7.098010 41 1 0 1.961682 8.704701 2.430998 42 1 0 0.486794 10.952857 -0.909177 43 1 0 -1.557600 11.555483 0.432310 44 1 0 -0.946562 11.045000 4.901385 45 1 0 -0.209767 10.061719 6.178060 46 1 0 -0.495101 6.482280 3.614985 47 1 0 -2.270845 6.503541 3.600145 48 1 0 -1.365168 7.427018 2.390258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648878 4.244152 4.790150 0.000000 5 N 5.472185 3.864877 5.515110 2.844076 0.000000 6 N 5.994965 5.174401 6.090197 3.092160 1.352376 7 N 7.660873 5.272362 5.430556 4.465855 2.190570 8 N 2.553165 5.243648 7.420840 2.763871 4.376432 9 N 9.348777 12.642739 13.124568 8.979276 10.106256 10 C 7.270089 5.812453 5.994980 4.048860 2.083858 11 C 6.606888 3.968025 5.093401 3.781702 1.344113 12 C 4.096410 3.020748 5.802685 2.419221 1.447752 13 C 4.035558 2.883905 4.879540 1.404576 2.488653 14 C 2.848970 2.997880 5.891270 2.441395 3.846333 15 C 3.717707 3.808737 5.631644 2.954244 5.045779 16 C 1.733180 4.215363 7.178850 2.944104 4.280480 17 C 1.717968 6.319053 9.539027 4.984790 5.940535 18 C 2.539573 6.326979 8.790088 4.077338 5.343975 19 C 8.191498 11.531687 12.231696 7.950334 9.115196 20 C 3.986025 7.607232 9.481496 4.743965 6.036785 21 C 4.704242 8.680124 10.819328 6.053708 7.005878 22 C 6.078561 9.902275 11.609799 6.934480 7.904401 23 C 6.760533 10.171883 11.194808 6.736223 7.952338 24 C 6.292496 9.279558 9.908098 5.590488 7.113461 25 C 4.975474 7.966993 8.980293 4.462124 6.107132 26 C 5.265366 2.373804 3.622844 2.358975 2.975721 27 C 6.429425 3.622342 2.346947 2.646522 3.596626 28 C 7.599837 4.074699 1.344996 4.030772 4.595663 29 C 7.843840 3.614723 2.351662 4.944455 5.068250 30 C 6.924219 2.342225 3.608282 4.796055 4.646163 31 C 5.600330 1.354548 4.065421 3.685211 3.637094 32 H 8.071089 6.887246 6.619716 4.774889 3.125462 33 H 6.764375 3.341526 4.900973 4.262421 2.133117 34 H 4.125935 4.781531 5.735880 0.974340 3.240834 35 H 2.849037 2.275649 6.230999 3.357536 4.114453 36 H 2.453815 7.229861 10.617896 6.047323 6.865780 37 H 4.432298 8.684411 11.342571 6.555108 7.252275 38 H 6.777206 10.756626 12.648921 7.951275 8.742043 39 H 7.114945 9.724580 9.752557 5.779570 7.445527 40 H 4.914988 7.361345 7.988389 3.627058 5.631577 41 H 6.571575 4.511156 2.587011 2.248020 3.719216 42 H 8.878007 4.500828 2.596705 5.987904 6.030129 43 H 7.363698 2.555128 4.506593 5.765473 5.379505 44 H 4.130249 2.333374 6.147278 3.360638 2.075296 45 H 3.542394 3.868251 6.737207 2.708959 2.046091 46 H 4.208202 4.652085 5.516931 2.616560 5.170729 47 H 3.467195 4.384286 6.609455 3.938743 5.954788 48 H 4.613287 3.474301 4.914475 3.348676 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474933 6.433506 0.000000 9 N 9.131042 11.230567 7.624181 0.000000 10 C 1.320067 1.359437 5.761564 9.920793 0.000000 11 C 2.203360 1.321600 5.650853 11.285685 2.088325 12 C 2.438496 3.602092 3.345678 9.962208 3.475263 13 C 3.300255 4.376336 2.955467 9.966889 4.273113 14 C 4.630820 5.868310 2.474251 10.036392 5.727113 15 C 5.748488 6.879047 3.182190 10.375045 6.761495 16 C 4.758310 6.437555 1.302996 8.884966 6.017174 17 C 6.085865 8.072775 2.305154 7.760257 7.403914 18 C 5.283098 7.386450 1.379655 6.861988 6.590354 19 C 8.208979 10.364219 6.481940 1.159880 9.083748 20 C 5.648055 7.875381 2.463316 5.387406 6.879388 21 C 6.533247 8.783961 3.726333 4.831220 7.726653 22 C 7.240610 9.496094 4.871023 3.508737 8.328537 23 C 7.164395 9.380458 5.079470 2.595287 8.158213 24 C 6.364698 8.532699 4.247535 3.509174 7.356321 25 C 5.555481 7.741219 2.868491 4.831924 6.676526 26 C 3.991738 4.275311 4.420381 11.307527 4.588509 27 C 4.331367 4.332002 5.187064 11.480843 4.663743 28 C 5.392774 4.860932 6.538113 12.795219 5.473947 29 C 6.086637 5.317330 7.208610 13.880503 6.151011 30 C 5.850793 5.267336 6.681814 13.746667 6.093914 31 C 4.871833 4.764830 5.351197 12.525488 5.361305 32 H 2.099333 2.151403 6.395888 9.641998 1.080850 33 H 3.231523 2.148822 6.124515 12.221609 3.147902 34 H 3.268750 5.018961 1.925029 8.128762 4.392275 35 H 5.106489 6.100390 3.316504 10.930581 6.141489 36 H 6.957744 8.970583 3.347954 7.718759 8.264920 37 H 6.898763 9.103335 4.065841 5.634891 8.117173 38 H 8.059116 10.298274 5.827812 3.491496 9.117056 39 H 6.625543 8.681151 4.887630 3.492213 7.495316 40 H 5.167463 7.238770 2.525558 5.645399 6.259097 41 H 4.124546 4.412933 4.937208 10.679670 4.471820 42 H 7.022569 6.023938 8.283301 14.882928 6.958490 43 H 6.649922 5.944119 7.440707 14.656571 6.867199 44 H 3.262952 3.968440 4.036675 10.874861 4.124996 45 H 2.523228 4.196271 2.737823 9.113284 3.756675 46 H 5.645644 6.911283 3.002034 9.651264 6.644012 47 H 6.656624 7.875625 3.486532 10.576443 7.732685 48 H 6.074306 6.860929 4.184697 11.331230 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346463 1.553548 0.000000 14 C 4.760471 2.549202 1.563820 0.000000 15 C 5.839383 3.921313 2.560316 1.535518 0.000000 16 C 5.443261 2.968093 2.521186 1.506490 2.487515 17 C 7.221029 4.774964 4.810119 3.917141 4.683920 18 C 6.669079 4.355393 4.256065 3.668842 4.359584 19 C 10.331702 8.891790 8.888467 8.909165 9.276981 20 C 7.373596 5.318889 5.260983 4.931323 5.495010 21 C 8.342019 6.338726 6.491652 6.137469 6.787024 22 C 9.213081 7.410274 7.553649 7.333923 7.902471 23 C 9.216876 7.603630 7.587291 7.527948 7.942439 24 C 8.350091 6.780025 6.569390 6.589086 6.879165 25 C 7.385770 5.594898 5.321906 5.229740 5.568072 26 C 3.218345 2.512436 1.526215 2.538112 3.003438 27 C 3.606803 3.567884 2.533198 3.629263 3.682267 28 C 4.238041 4.702640 3.806463 4.778931 4.684807 29 C 4.539314 5.064510 4.351074 5.133814 5.125909 30 C 4.231265 4.383472 3.849078 4.427616 4.658539 31 C 3.574324 3.107887 2.562984 3.125104 3.624825 32 H 3.132001 4.461949 5.200792 6.636757 7.616035 33 H 1.080474 2.854690 3.539696 4.812787 5.838527 34 H 4.377358 2.655994 1.924538 2.487247 3.074882 35 H 4.871927 2.749849 2.166451 1.092095 2.154447 36 H 8.144877 5.732929 5.869131 4.953806 5.683840 37 H 8.579872 6.488072 6.780959 6.303458 7.067003 38 H 10.040588 8.262517 8.509989 8.263269 8.882843 39 H 8.603967 7.243288 6.914090 7.064305 7.216205 40 H 6.853636 5.129600 4.619132 4.608362 4.789424 41 H 3.914840 3.808121 2.725531 3.871171 3.833138 42 H 5.362773 6.109099 5.433930 6.185445 6.093729 43 H 4.885533 5.066541 4.698368 5.102206 5.371535 44 H 2.733057 1.090353 2.190390 2.807519 4.226520 45 H 3.308902 1.090307 2.180508 2.762176 4.198938 46 H 6.024470 4.220774 2.782022 2.169588 1.092042 47 H 6.795266 4.715258 3.510882 2.171453 1.092338 48 H 5.800456 4.242325 2.824927 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613608 5.702112 0.000000 20 C 3.596578 2.537501 1.474667 4.227526 0.000000 21 C 4.716918 3.034751 2.503541 3.719555 1.400270 22 C 5.972905 4.411614 3.775451 2.453540 2.420887 23 C 6.316405 5.202678 4.266712 1.435407 2.792119 24 C 5.538519 4.939376 3.764811 2.453732 2.421043 25 C 4.155920 3.756650 2.486863 3.720024 1.399888 26 C 3.866644 6.243111 5.748417 10.258333 6.749357 27 C 4.882137 7.240731 6.554653 10.497533 7.363632 28 C 6.137802 8.534626 7.908693 11.833299 8.745135 29 C 6.585761 8.991468 8.551211 12.879048 9.539001 30 C 5.874262 8.214330 7.955353 12.693649 9.079828 31 C 4.527887 6.848517 6.598279 11.451041 7.747305 32 H 6.813580 8.023845 7.121821 8.900213 7.202423 33 H 5.697546 7.608567 7.193664 11.236376 8.050508 34 H 2.451999 4.194243 3.174511 7.071612 3.771582 35 H 2.120065 4.267415 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208827 6.611454 2.940129 37 H 4.822887 2.753560 2.729253 4.584707 2.161175 38 H 6.859455 5.077058 4.648565 2.675474 3.403656 39 H 6.179951 5.875696 4.633375 2.675765 3.404002 40 H 3.778788 4.023069 2.686564 4.593499 2.150984 41 H 4.904006 7.143184 6.283070 9.739462 6.904969 42 H 7.650933 10.059269 9.629039 13.897655 10.610881 43 H 6.517919 8.773549 8.655007 13.585550 9.854567 44 H 3.355898 5.095284 4.950995 9.787789 6.059347 45 H 2.579878 3.931261 3.509405 8.029914 4.423653 46 H 2.771803 4.805594 4.202194 8.590274 5.102646 47 H 2.697383 4.501009 4.416690 9.468532 5.611697 48 H 3.440365 5.716447 5.412407 10.249468 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005686 9.042177 8.997691 7.904394 6.702298 27 C 8.678497 9.580653 9.337010 8.131201 7.056150 28 C 10.061694 10.963931 10.697465 9.471487 8.420875 29 C 10.818132 11.820062 11.680444 10.509904 9.377781 30 C 10.293792 11.396291 11.419277 10.342836 9.121052 31 C 8.937351 10.064307 10.147516 9.121736 7.867525 32 H 7.960999 8.394935 8.119168 7.370089 6.881483 33 H 9.047380 10.006053 10.068898 9.184550 8.136884 34 H 5.091069 5.977848 5.817872 4.708867 3.526310 35 H 6.793412 8.061478 8.385651 7.534650 6.162427 36 H 2.942678 4.262043 5.272458 5.281626 4.281397 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083569 41 H 8.238506 9.025729 8.650156 7.391608 6.418406 42 H 11.896121 12.886896 12.719257 11.529062 10.418876 43 H 11.021558 12.176232 12.282554 11.252427 9.997895 44 H 6.996636 8.149010 8.469377 7.717577 6.493410 45 H 5.341918 6.429277 6.724737 6.024461 4.851822 46 H 6.461395 7.448557 7.318907 6.159272 4.927786 47 H 6.817028 7.974646 8.117532 7.145083 5.828686 48 H 7.844015 8.946141 8.937907 7.824521 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558360 5.490949 6.267632 7.034748 7.088518 33 H 3.050972 3.546312 3.921061 3.901346 3.445874 34 H 3.196725 3.609197 4.993516 5.876998 5.634876 35 H 2.758591 4.040293 4.998824 5.055940 4.099688 36 H 7.296771 8.315932 9.604803 10.031295 9.209686 37 H 8.304496 9.118036 10.486883 11.128966 10.480292 38 H 10.013499 10.596795 11.980965 12.806978 12.337490 39 H 8.131366 8.173713 9.460906 10.592103 10.566672 40 H 5.897912 6.136966 7.479933 8.485704 8.319981 41 H 2.146072 1.081635 2.145965 3.402896 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993505 4.929152 4.988482 4.059691 45 H 3.461371 4.469053 5.690002 6.121752 5.431178 46 H 3.332412 3.678409 4.770498 5.475875 5.248019 47 H 4.010070 4.742938 5.666547 5.989657 5.425135 48 H 2.668697 3.205913 3.956540 4.270622 3.875159 31 32 33 34 35 31 C 0.000000 32 H 6.397953 0.000000 33 H 2.983404 4.162815 0.000000 34 H 4.434692 5.028116 4.942258 0.000000 35 H 2.824039 7.125564 4.716790 3.490233 0.000000 36 H 7.846205 8.838147 8.537168 5.234518 5.212474 37 H 9.101655 8.418684 9.218616 5.621545 6.806374 38 H 10.990852 9.141511 10.837575 6.998565 8.928215 39 H 9.422080 7.417912 9.465146 4.995639 8.072095 40 H 7.124494 6.528246 7.565077 2.751879 5.623876 41 H 3.367036 5.153573 4.130041 3.169736 4.522756 42 H 3.386796 7.792886 4.663321 6.930433 6.063197 43 H 2.135623 7.880950 3.960700 6.556435 4.572401 44 H 2.822175 5.161155 2.695146 3.633993 2.562071 45 H 4.114048 4.606101 3.796247 2.540250 3.070566 46 H 4.258798 7.390709 6.181436 2.647033 3.061419 47 H 4.432384 8.586986 6.758014 3.887963 2.512296 48 H 3.076406 7.832992 5.641092 3.742161 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726896 2.457287 0.000000 39 H 6.291969 4.957421 4.303631 0.000000 40 H 4.747589 4.298185 4.956597 2.472027 0.000000 41 H 8.218919 8.789542 10.064182 7.331642 5.454532 42 H 11.095217 12.212033 13.878326 11.570477 9.507088 43 H 9.719876 11.124382 13.085678 11.528639 9.238320 44 H 5.985323 7.000019 8.945148 8.242323 6.076017 45 H 4.836731 5.447689 7.241232 6.598987 4.561665 46 H 5.816451 6.898894 8.475468 6.380509 4.040470 47 H 5.392982 7.007417 8.908424 7.556073 5.157885 48 H 6.714271 8.125772 9.936620 8.085496 5.700036 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476349 5.985452 4.539449 0.000000 45 H 4.538411 7.176926 6.087827 1.771894 0.000000 46 H 3.518063 6.435699 6.082411 4.762044 4.411707 47 H 4.911853 6.909050 6.005499 4.906303 4.853279 48 H 3.563996 5.171806 4.573272 4.423888 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670085205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245517753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000025 0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2708 2643. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 0.000001643 0.000001045 2 9 0.000000580 0.000001877 0.000001164 3 9 -0.000001527 -0.000000704 -0.000000849 4 8 -0.000000411 -0.000000619 -0.000000263 5 7 0.000002123 -0.000000175 0.000000147 6 7 0.000001487 -0.000001589 0.000000021 7 7 0.000002162 -0.000000795 -0.000000453 8 7 -0.000000338 0.000000797 0.000000400 9 7 -0.000000195 -0.000002872 -0.000001957 10 6 0.000001443 -0.000002148 -0.000001398 11 6 0.000001971 -0.000000893 0.000000274 12 6 0.000001292 0.000000305 0.000000501 13 6 -0.000000332 0.000000593 0.000000404 14 6 -0.000000286 0.000001254 0.000000715 15 6 -0.000001841 0.000001395 0.000000539 16 6 -0.000000082 0.000001159 0.000001021 17 6 0.000000328 0.000001572 0.000000815 18 6 0.000000004 0.000000049 -0.000000041 19 6 -0.000000058 -0.000002526 -0.000001932 20 6 -0.000000122 -0.000000255 -0.000000241 21 6 0.000000489 -0.000000285 -0.000000052 22 6 0.000000695 -0.000001157 -0.000000803 23 6 -0.000000066 -0.000001811 -0.000000839 24 6 -0.000000719 -0.000001533 -0.000001048 25 6 -0.000000344 -0.000001164 -0.000000730 26 6 -0.000000283 0.000000375 0.000000300 27 6 -0.000000585 -0.000000202 -0.000000405 28 6 -0.000001443 0.000000086 0.000000050 29 6 -0.000000734 0.000000671 0.000000132 30 6 -0.000000222 0.000001318 0.000000791 31 6 -0.000000512 0.000001444 0.000000792 32 1 0.000002283 -0.000002449 -0.000001093 33 1 0.000001842 0.000000107 0.000000286 34 1 -0.000000391 -0.000000190 -0.000000268 35 1 -0.000000375 0.000001938 0.000001114 36 1 0.000000463 0.000001442 0.000001127 37 1 0.000000810 0.000000170 0.000000344 38 1 0.000000852 -0.000001081 -0.000000454 39 1 -0.000001006 -0.000002237 -0.000001667 40 1 -0.000000985 -0.000000954 -0.000000823 41 1 -0.000001177 -0.000000613 -0.000000621 42 1 -0.000001027 0.000000762 0.000000296 43 1 -0.000000103 0.000001930 0.000001209 44 1 0.000001313 0.000000916 0.000000791 45 1 0.000001277 0.000000302 0.000000382 46 1 -0.000002033 0.000000814 0.000000061 47 1 -0.000002060 0.000001881 0.000000784 48 1 -0.000001917 0.000001451 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 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 0.000000768 RMS 0.000000167 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -8.69D-11 DEPred=-4.29D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00145 0.00213 0.00349 Eigenvalues --- 0.00551 0.00695 0.00788 0.01280 0.01357 Eigenvalues --- 0.01533 0.01614 0.01753 0.01858 0.01944 Eigenvalues --- 0.02081 0.02110 0.02153 0.02162 0.02182 Eigenvalues --- 0.02188 0.02206 0.02222 0.02238 0.02242 Eigenvalues --- 0.02256 0.02292 0.02364 0.02406 0.02522 Eigenvalues --- 0.02651 0.02901 0.03121 0.03866 0.04396 Eigenvalues --- 0.04659 0.04804 0.04991 0.05166 0.05500 Eigenvalues --- 0.05554 0.05783 0.06052 0.06779 0.07376 Eigenvalues --- 0.07602 0.08129 0.08446 0.09298 0.10700 Eigenvalues --- 0.12269 0.13432 0.14098 0.14370 0.14894 Eigenvalues --- 0.15585 0.15737 0.15896 0.15934 0.15999 Eigenvalues --- 0.16013 0.16042 0.16095 0.16310 0.17314 Eigenvalues --- 0.17951 0.18746 0.19625 0.20586 0.21058 Eigenvalues --- 0.21743 0.21893 0.21978 0.22338 0.22746 Eigenvalues --- 0.23281 0.23569 0.24075 0.24709 0.24768 Eigenvalues --- 0.25090 0.25289 0.25401 0.25999 0.26966 Eigenvalues --- 0.27877 0.29241 0.29585 0.29783 0.30722 Eigenvalues --- 0.31925 0.33007 0.33127 0.34251 0.34450 Eigenvalues --- 0.34654 0.34815 0.34988 0.35324 0.35450 Eigenvalues --- 0.35510 0.35522 0.35571 0.35596 0.35807 Eigenvalues --- 0.35970 0.36132 0.36350 0.36705 0.36857 Eigenvalues --- 0.38575 0.39820 0.40421 0.40999 0.41372 Eigenvalues --- 0.42264 0.42802 0.43440 0.44618 0.44887 Eigenvalues --- 0.45669 0.46348 0.47163 0.47285 0.48044 Eigenvalues --- 0.48496 0.49248 0.49930 0.50929 0.51515 Eigenvalues --- 0.52408 0.53350 0.54017 0.56968 0.59929 Eigenvalues --- 0.60644 0.65818 1.28956 Eigenvalue 1 is 2.88D-12 Eigenvector: D73 D75 D74 D76 D16 1 0.35929 0.35505 0.35056 0.34631 -0.26424 D15 D14 D19 D18 D17 1 -0.26154 -0.24888 -0.21555 -0.21285 -0.20018 Eigenvalue 2 is 7.87D-06 Eigenvector: D13 D12 D9 D14 D7 1 -0.26911 -0.26209 0.22708 -0.21445 0.19692 D5 D32 D2 D15 D38 1 0.19551 0.18664 -0.18413 -0.17709 0.17338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-1.86443474D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30550 0.43910 0.02031 0.22606 0.00903 Iteration 1 RMS(Cart)= 0.00013587 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 3.27523 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00001 2.65427 R6 1.84124 0.00000 0.00000 0.00001 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00000 1.56337 A2 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00001 0.00001 2.11322 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78575 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00000 -0.00002 -0.00001 2.00885 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 -0.00001 -0.00001 1.95447 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 -0.00001 -0.00001 1.86045 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91344 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86972 0.00000 0.00000 -0.00001 -0.00002 1.86971 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00001 0.00001 1.94420 A28 1.92661 0.00000 0.00000 0.00002 0.00002 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00001 0.00001 1.92296 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14655 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00001 0.00001 2.08177 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 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2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08329 A81 2.08373 0.00000 0.00000 0.00001 0.00001 2.08374 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14182 0.00000 -0.00001 0.00002 0.00001 3.14183 D1 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00024 D2 3.12757 0.00000 0.00000 -0.00004 -0.00004 3.12753 D3 0.00806 0.00000 0.00000 0.00005 0.00004 0.00810 D4 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11317 D5 1.26609 0.00000 -0.00001 0.00007 0.00006 1.26615 D6 -0.84722 0.00000 -0.00001 0.00007 0.00006 -0.84716 D7 -2.94835 0.00000 -0.00001 0.00007 0.00007 -2.94828 D8 0.00503 0.00000 0.00000 0.00002 0.00002 0.00505 D9 3.08676 0.00000 0.00000 0.00009 0.00009 3.08686 D10 -0.00601 0.00000 0.00000 -0.00001 -0.00001 -0.00602 D11 -3.13995 0.00000 0.00000 -0.00002 -0.00002 -3.13997 D12 -3.08141 0.00000 0.00000 -0.00009 -0.00009 -3.08151 D13 0.06783 0.00000 0.00000 -0.00011 -0.00010 0.06773 D14 -1.58159 0.00000 0.00000 -0.00017 -0.00017 -1.58176 D15 2.56000 0.00000 0.00000 -0.00016 -0.00016 2.55984 D16 0.51637 0.00000 0.00000 -0.00016 -0.00016 0.51622 D17 1.48719 0.00000 0.00000 -0.00008 -0.00008 1.48711 D18 -0.65440 0.00000 0.00000 -0.00007 -0.00007 -0.65447 D19 -2.69803 0.00000 0.00000 -0.00007 -0.00007 -2.69810 D20 -0.00262 0.00000 0.00000 -0.00002 -0.00002 -0.00264 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00081 0.00000 0.00000 0.00002 0.00001 -0.00080 D23 -3.13529 0.00000 0.00000 -0.00002 -0.00002 -3.13531 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D26 -0.00855 0.00000 0.00000 0.00003 0.00003 -0.00853 D27 -3.13580 0.00000 0.00001 0.00002 0.00003 -3.13577 D28 0.01517 0.00000 0.00000 0.00001 0.00001 0.01518 D29 -3.13626 0.00000 0.00000 -0.00001 -0.00001 -3.13627 D30 0.95376 0.00000 0.00000 0.00003 0.00003 0.95379 D31 3.07581 0.00000 0.00000 0.00004 0.00004 3.07585 D32 -1.09104 0.00000 0.00000 0.00004 0.00004 -1.09100 D33 3.07767 0.00000 0.00000 0.00002 0.00002 3.07769 D34 -1.08347 0.00000 0.00000 0.00003 0.00003 -1.08344 D35 1.03286 0.00000 0.00000 0.00004 0.00003 1.03290 D36 -1.11039 0.00000 0.00000 0.00004 0.00004 -1.11035 D37 1.01166 0.00000 0.00000 0.00004 0.00004 1.01170 D38 3.12799 0.00000 0.00000 0.00005 0.00005 3.12804 D39 -1.04274 0.00000 0.00000 -0.00003 -0.00003 -1.04277 D40 1.08906 0.00000 0.00000 -0.00002 -0.00002 1.08904 D41 -3.13098 0.00000 0.00000 -0.00001 -0.00002 -3.13100 D42 3.12803 0.00000 0.00000 -0.00003 -0.00003 3.12800 D43 -1.02336 0.00000 0.00000 -0.00002 -0.00002 -1.02338 D44 1.03978 0.00000 0.00000 -0.00002 -0.00002 1.03977 D45 1.02344 0.00000 0.00000 -0.00004 -0.00004 1.02340 D46 -3.12795 0.00000 0.00000 -0.00003 -0.00004 -3.12798 D47 -1.06480 0.00000 0.00000 -0.00003 -0.00003 -1.06484 D48 -0.02861 0.00000 0.00000 0.00003 0.00003 -0.02858 D49 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D50 2.04359 0.00000 0.00000 0.00002 0.00002 2.04362 D51 -1.06622 0.00000 0.00000 -0.00001 -0.00001 -1.06622 D52 -2.13093 0.00000 0.00000 0.00003 0.00003 -2.13090 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00723 0.00000 -0.00001 0.00000 0.00000 1.00723 D55 3.10364 0.00000 -0.00001 0.00000 0.00000 3.10364 D56 -1.08913 0.00000 0.00000 0.00000 -0.00001 -1.08914 D57 -1.13136 0.00000 0.00000 -0.00002 -0.00003 -1.13139 D58 0.96505 0.00000 -0.00001 -0.00002 -0.00003 0.96503 D59 3.05546 0.00000 0.00000 -0.00003 -0.00003 3.05543 D60 3.08520 0.00000 0.00000 -0.00001 -0.00001 3.08519 D61 -1.10157 0.00000 0.00000 -0.00001 -0.00001 -1.10158 D62 0.98884 0.00000 0.00000 -0.00001 -0.00002 0.98883 D63 2.36968 0.00000 0.00002 0.00007 0.00008 2.36976 D64 -0.78757 0.00000 0.00001 0.00007 0.00008 -0.78749 D65 -1.76451 0.00000 0.00002 0.00008 0.00010 -1.76441 D66 1.36143 0.00000 0.00001 0.00009 0.00010 1.36153 D67 0.30965 0.00000 0.00002 0.00006 0.00008 0.30973 D68 -2.84760 0.00000 0.00001 0.00007 0.00008 -2.84752 D69 -0.01466 0.00000 0.00000 -0.00004 -0.00004 -0.01470 D70 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13759 D71 3.10451 0.00000 0.00000 0.00001 0.00002 3.10452 D72 -0.02641 0.00000 0.00000 0.00003 0.00003 -0.02637 D73 2.83192 0.00000 -0.00001 0.00012 0.00011 2.83203 D74 -0.30742 0.00000 -0.00001 0.00012 0.00011 -0.30731 D75 -0.32084 0.00000 0.00000 0.00010 0.00010 -0.32074 D76 2.82300 0.00000 0.00000 0.00010 0.00009 2.82310 D77 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02739 D79 -0.01115 0.00000 0.00000 -0.00001 -0.00001 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00131 0.00000 0.00000 0.00001 0.00001 -0.00130 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13789 0.00000 0.00000 -0.00001 -0.00001 3.13788 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00001 0.00001 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 -0.00002 -0.00002 -3.10974 D102 0.02732 0.00000 0.00000 -0.00001 -0.00001 0.02730 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00002 0.00001 3.13884 D105 -0.02204 0.00000 0.00000 -0.00002 -0.00002 -0.02205 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10883 D107 -3.13280 0.00000 0.00000 -0.00005 -0.00005 -3.13284 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00196 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13174 0.00000 0.00000 0.00004 0.00004 3.13178 D122 0.00069 0.00000 0.00000 0.00002 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00003 0.00003 -0.00871 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-7.011549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992928 7.927863 6.677709 2 9 0 -2.006163 10.812583 2.835507 3 9 0 2.413116 9.468129 0.000824 4 8 0 1.073023 8.393397 4.472321 5 7 0 1.116938 11.170574 5.083941 6 7 0 2.152677 10.907658 5.912828 7 7 0 2.697619 12.553280 4.460927 8 7 0 -0.511507 7.358155 6.486414 9 7 0 3.790039 4.281188 11.977984 10 6 0 3.071348 11.761374 5.500773 11 6 0 1.461951 12.146995 4.227085 12 6 0 -0.104843 10.396345 5.145697 13 6 0 -0.064356 9.169114 4.193982 14 6 0 -1.365234 8.319781 4.372570 15 6 0 -1.374116 7.104656 3.433842 16 6 0 -1.499565 7.859517 5.800725 17 6 0 -2.209323 7.235485 8.040795 18 6 0 -0.891033 7.006872 7.765477 19 6 0 2.997907 4.743544 11.267999 20 6 0 0.109584 6.428517 8.681402 21 6 0 -0.108505 6.397719 10.064239 22 6 0 0.832750 5.842753 10.916264 23 6 0 2.017467 5.315496 10.389356 24 6 0 2.251252 5.348444 9.010253 25 6 0 1.300512 5.902230 8.167207 26 6 0 0.063025 9.652218 2.751857 27 6 0 1.188588 9.324867 1.997862 28 6 0 1.314158 9.798796 0.702230 29 6 0 0.354148 10.599447 0.106086 30 6 0 -0.774437 10.932149 0.846899 31 6 0 -0.898427 10.457647 2.141432 32 1 0 4.042955 11.819090 5.970758 33 1 0 0.791227 12.526515 3.469778 34 1 0 0.903472 7.945417 5.320797 35 1 0 -2.219677 8.957553 4.136266 36 1 0 -2.757868 7.021840 8.945996 37 1 0 -1.011712 6.824643 10.485964 38 1 0 0.658098 5.824393 11.985800 39 1 0 3.169934 4.940014 8.605009 40 1 0 1.475302 5.924000 7.098051 41 1 0 1.961630 8.704604 2.431008 42 1 0 0.486806 10.952735 -0.909210 43 1 0 -1.557546 11.555492 0.432288 44 1 0 -0.946506 11.045039 4.901437 45 1 0 -0.209659 10.061775 6.178095 46 1 0 -0.495220 6.482322 3.614955 47 1 0 -2.270963 6.503659 3.600192 48 1 0 -1.365300 7.427124 2.390289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904878 0.000000 3 F 8.728031 5.419688 0.000000 4 O 4.648916 4.244173 4.790113 0.000000 5 N 5.472319 3.864889 5.515114 2.844068 0.000000 6 N 5.995121 5.174447 6.090310 3.092285 1.352382 7 N 7.661001 5.272342 5.430619 4.465878 2.190565 8 N 2.553157 5.243681 7.420801 2.763880 4.376449 9 N 9.348785 12.642783 13.124505 8.979277 10.106283 10 C 7.270242 5.812484 5.995139 4.048986 2.083870 11 C 6.607010 3.967992 5.093361 3.781653 1.344110 12 C 4.096523 3.020802 5.802708 2.419216 1.447755 13 C 4.035608 2.883931 4.879535 1.404579 2.488639 14 C 2.848975 2.997902 5.891247 2.441407 3.846329 15 C 3.717647 3.808702 5.631584 2.954282 5.045777 16 C 1.733178 4.215419 7.178827 2.944129 4.280534 17 C 1.717971 6.319171 9.539013 4.984833 5.940701 18 C 2.539572 6.327050 8.790053 4.077358 5.344062 19 C 8.191505 11.531734 12.231637 7.950337 9.115226 20 C 3.986026 7.607293 9.481452 4.743979 6.036853 21 C 4.704234 8.680247 10.819349 6.053783 7.006085 22 C 6.078556 9.902387 11.609812 6.934545 7.904583 23 C 6.760535 10.171932 11.194753 6.736227 7.952379 24 C 6.292502 9.279541 9.907968 5.590420 7.113354 25 C 4.975481 7.966974 8.980163 4.462045 6.107019 26 C 5.265412 2.373812 3.622844 2.358967 2.975694 27 C 6.429437 3.622346 2.346946 2.646495 3.596617 28 C 7.599851 4.074699 1.344998 4.030742 4.595657 29 C 7.843883 3.614725 2.351661 4.944435 5.068241 30 C 6.924290 2.342223 3.608281 4.796046 4.646146 31 C 5.600406 1.354548 4.065423 3.685211 3.637075 32 H 8.071250 6.887285 6.619933 4.775059 3.125475 33 H 6.764484 3.341445 4.900805 4.262295 2.133115 34 H 4.125949 4.781557 5.735834 0.974343 3.240881 35 H 2.849055 2.275675 6.230998 3.357541 4.114432 36 H 2.453824 7.229997 10.617886 6.047368 6.865973 37 H 4.432281 8.684589 11.342647 6.555228 7.252595 38 H 6.777197 10.756774 12.648974 7.951372 8.742302 39 H 7.114956 9.724515 9.752364 5.779446 7.445307 40 H 4.915000 7.361258 7.988178 3.626873 5.631306 41 H 6.571563 4.511162 2.587007 2.247983 3.719215 42 H 8.878048 4.500827 2.596707 5.987882 6.030122 43 H 7.363783 2.555119 4.506595 5.765466 5.379488 44 H 4.130347 2.333447 6.147334 3.360632 2.075299 45 H 3.542566 3.868337 6.737213 2.708953 2.046087 46 H 4.208158 4.652058 5.516829 2.616614 5.170753 47 H 3.467089 4.384255 6.609397 3.938776 5.954786 48 H 4.613230 3.474228 4.914435 3.348725 5.237431 6 7 8 9 10 6 N 0.000000 7 N 2.261206 0.000000 8 N 4.475025 6.433538 0.000000 9 N 9.131110 11.230629 7.624196 0.000000 10 C 1.320067 1.359436 5.761655 9.920885 0.000000 11 C 2.203358 1.321600 5.650848 11.285714 2.088335 12 C 2.438510 3.602093 3.345668 9.962199 3.475280 13 C 3.300334 4.376339 2.955463 9.966889 4.273190 14 C 4.630897 5.868313 2.474250 10.036403 5.727186 15 C 5.748606 6.879058 3.182225 10.375106 6.761611 16 C 4.758425 6.437610 1.302994 8.884981 6.017284 17 C 6.086061 8.072947 2.305152 7.760263 7.404111 18 C 5.283239 7.386550 1.379653 6.861997 6.590496 19 C 8.209055 10.364284 6.481955 1.159881 9.083845 20 C 5.648180 7.875472 2.463321 5.387414 6.879521 21 C 6.533506 8.784211 3.726349 4.831229 7.726932 22 C 7.240845 9.496330 4.871041 3.508745 8.328801 23 C 7.164486 9.380533 5.079480 2.595293 8.158324 24 C 6.364638 8.532601 4.247534 3.509177 7.356268 25 C 5.555422 7.741116 2.868483 4.831930 6.676473 26 C 3.991807 4.275298 4.420377 11.307521 4.588583 27 C 4.331473 4.332033 5.187039 11.480813 4.663876 28 C 5.392868 4.860962 6.538086 12.795180 5.474071 29 C 6.086703 5.317326 7.208600 13.880479 6.151089 30 C 5.850833 5.267299 6.681818 13.746664 6.093950 31 C 4.871876 4.764796 5.351208 12.525498 5.361342 32 H 2.099337 2.151407 6.396012 9.642131 1.080851 33 H 3.231522 2.148819 6.124471 12.221614 3.147909 34 H 3.268927 5.019038 1.925021 8.128775 4.392448 35 H 5.106522 6.100366 3.316491 10.930582 6.141518 36 H 6.957955 8.970786 3.347952 7.718757 8.265137 37 H 6.899126 9.103708 4.065863 5.634899 8.117562 38 H 8.059425 10.298606 5.827833 3.491504 9.117406 39 H 6.625362 8.680916 4.887623 3.492212 7.495128 40 H 5.167247 7.238497 2.525532 5.645404 6.258882 41 H 4.124684 4.412998 4.937170 10.679627 4.471999 42 H 7.022632 6.023936 8.283290 14.882898 6.958565 43 H 6.649945 5.944068 7.440717 14.656577 6.867211 44 H 3.262932 3.968437 4.036643 10.874836 4.124984 45 H 2.523196 4.196252 2.737833 9.113259 3.756649 46 H 5.645811 6.911326 3.002104 9.651357 6.644179 47 H 6.656732 7.875632 3.486564 10.576508 7.732791 48 H 6.074419 6.860928 4.184730 11.331299 6.938637 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346413 1.553543 0.000000 14 C 4.760431 2.549202 1.563823 0.000000 15 C 5.839323 3.921316 2.560327 1.535519 0.000000 16 C 5.443288 2.968132 2.521208 1.506491 2.487507 17 C 7.221188 4.775088 4.810173 3.917149 4.683877 18 C 6.669154 4.355442 4.256085 3.668844 4.359587 19 C 10.331734 8.891784 8.888467 8.909176 9.277040 20 C 7.373658 5.318914 5.260994 4.931328 5.495036 21 C 8.342234 6.338855 6.491725 6.137490 6.787024 22 C 9.213277 7.410380 7.553711 7.333944 7.902487 23 C 9.216917 7.603630 7.587293 7.527955 7.942487 24 C 8.349969 6.779918 6.569325 6.589076 6.879240 25 C 7.385642 5.594784 5.321833 5.229724 5.568142 26 C 3.218261 2.512444 1.526218 2.538114 3.003423 27 C 3.606739 3.567898 2.533194 3.629248 3.682231 28 C 4.237981 4.702662 3.806460 4.778915 4.684753 29 C 4.539247 5.064543 4.351079 5.133813 5.125858 30 C 4.231187 4.383504 3.849088 4.427625 4.658497 31 C 3.574245 3.107915 2.562997 3.125117 3.624797 32 H 3.132012 4.461968 5.200895 6.636858 7.616199 33 H 1.080472 2.854692 3.539581 4.812688 5.838369 34 H 4.377369 2.656014 1.924536 2.487230 3.074880 35 H 4.871876 2.749836 2.166448 1.092093 2.154438 36 H 8.145072 5.733070 5.869192 4.953817 5.683790 37 H 8.580210 6.488291 6.781081 6.303491 7.066978 38 H 10.040873 8.262677 8.510083 8.263298 8.882846 39 H 8.603719 7.243104 6.913977 7.064284 7.216303 40 H 6.853341 5.129368 4.618975 4.608325 4.789526 41 H 3.914795 3.808127 2.725522 3.871147 3.833108 42 H 5.362712 6.109134 5.433935 6.185442 6.093672 43 H 4.885460 5.066575 4.698378 5.102218 5.371491 44 H 2.733080 1.090350 2.190382 2.807502 4.226500 45 H 3.308907 1.090307 2.180518 2.762212 4.198980 46 H 6.024429 4.220799 2.782044 2.169599 1.092043 47 H 6.795210 4.715259 3.510890 2.171454 1.092339 48 H 5.800375 4.242323 2.824942 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226559 1.365999 0.000000 19 C 7.734833 6.613613 5.702120 0.000000 20 C 3.596585 2.537500 1.474668 4.227533 0.000000 21 C 4.716932 3.034735 2.503542 3.719561 1.400268 22 C 5.972920 4.411603 3.775455 2.453545 2.420888 23 C 6.316415 5.202678 4.266716 1.435412 2.792121 24 C 5.538519 4.939383 3.764812 2.453735 2.421042 25 C 4.155916 3.756660 2.486863 3.720030 1.399887 26 C 3.866660 6.243158 5.748432 10.258329 6.749365 27 C 4.882129 7.240742 6.554640 10.497504 7.363613 28 C 6.137793 8.534637 7.908677 11.833262 8.745111 29 C 6.585771 8.991508 8.551219 12.879028 9.538999 30 C 5.874289 8.214399 7.955383 12.693650 9.079848 31 C 4.527921 6.848595 6.598317 11.451053 7.747333 32 H 6.813711 8.024056 7.121987 8.900351 7.202588 33 H 5.697535 7.608711 7.193711 11.236384 8.050543 34 H 2.451999 4.194269 3.174520 7.071624 3.771593 35 H 2.120063 4.267431 4.329160 9.789928 5.699100 36 H 3.489664 1.079784 2.208828 6.611450 2.940122 37 H 4.822907 2.753528 2.729252 4.584713 2.161172 38 H 6.859474 5.077041 4.648568 2.675478 3.403657 39 H 6.179946 5.875707 4.633376 2.675764 3.404001 40 H 3.778772 4.023086 2.686561 4.593504 2.150982 41 H 4.903982 7.143169 6.283036 9.739419 6.904931 42 H 7.650941 10.059306 9.629043 13.897630 10.610876 43 H 6.517952 8.773633 8.655047 13.585559 9.854596 44 H 3.355911 5.095387 4.951019 9.787765 6.059351 45 H 2.579962 3.931440 3.509485 8.029894 4.423689 46 H 2.771816 4.805566 4.202221 8.590366 5.102702 47 H 2.697360 4.500924 4.416676 9.468593 5.611714 48 H 3.440359 5.716408 5.412411 10.249533 6.538394 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407627 1.399709 0.000000 24 C 2.789322 2.426802 1.399166 0.000000 25 C 2.414450 2.789203 2.407536 1.386115 0.000000 26 C 8.005755 9.042237 8.997688 7.904324 6.702223 27 C 8.678541 9.580690 9.336983 8.131102 7.056045 28 C 10.061735 10.963965 10.697431 9.471380 8.420766 29 C 10.818196 11.820116 11.680428 10.509816 9.377692 30 C 10.293876 11.396364 11.419282 10.342771 9.120987 31 C 8.937441 10.064387 10.147532 9.121685 7.867471 32 H 7.961311 8.395239 8.119319 7.370074 6.881469 33 H 9.047572 10.006225 10.068913 9.184402 8.136728 34 H 5.091140 5.977913 5.817883 4.708807 3.526230 35 H 6.793428 8.061493 8.385649 7.534629 6.162403 36 H 2.942637 4.262011 5.272449 5.281635 4.281411 37 H 1.084388 2.133378 3.385673 3.873476 3.402037 38 H 2.146807 1.083858 2.157660 3.408599 3.873036 39 H 3.873296 3.408705 2.157096 1.083981 2.147620 40 H 3.395751 3.872754 3.390709 2.142401 1.083568 41 H 8.238531 9.025748 8.650114 7.391492 6.418282 42 H 11.896182 12.886948 12.719236 11.528968 10.418784 43 H 11.021652 12.176315 12.282567 11.252372 9.997841 44 H 6.996738 8.149090 8.469359 7.717462 6.493290 45 H 5.342064 6.429386 6.724729 6.024342 4.851700 46 H 6.461422 7.448602 7.318988 6.159386 4.927896 47 H 6.816989 7.974631 8.117580 7.145188 5.828788 48 H 7.844024 8.946167 8.937962 7.824595 6.542525 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385295 0.000000 29 C 2.825260 2.428922 1.384936 0.000000 30 C 2.443037 2.785954 2.380682 1.390395 0.000000 31 C 1.394892 2.378957 2.720463 2.394093 1.384320 32 H 5.558463 5.491126 6.267799 7.034856 7.088573 33 H 3.050782 3.546122 3.920871 3.901160 3.445694 34 H 3.196713 3.609164 4.993480 5.876975 5.634866 35 H 2.758600 4.040292 4.998829 5.055961 4.099718 36 H 7.296827 8.315949 9.604820 10.031346 9.209771 37 H 8.304616 9.118131 10.486978 11.129087 10.480433 38 H 10.013594 10.596869 11.981037 12.807073 12.337603 39 H 8.131245 8.173558 9.460739 10.591955 10.566552 40 H 5.897757 6.136776 7.479742 8.485538 8.319843 41 H 2.146071 1.081635 2.145962 3.402895 3.867483 42 H 3.908241 3.404926 2.147748 1.083161 2.162192 43 H 3.410146 3.868845 3.377208 2.162175 1.083382 44 H 2.753143 3.993541 4.929206 4.988551 4.059758 45 H 3.461387 4.469057 5.690016 6.121785 5.431222 46 H 3.332389 3.678350 4.770411 5.475792 5.247957 47 H 4.010062 4.742907 5.666499 5.989613 5.425103 48 H 2.668686 3.205896 3.956497 4.270564 3.875096 31 32 33 34 35 31 C 0.000000 32 H 6.398009 0.000000 33 H 2.983228 4.162822 0.000000 34 H 4.434693 5.028334 4.942198 0.000000 35 H 2.824065 7.125610 4.716698 3.490215 0.000000 36 H 7.846297 8.838373 8.537358 5.234546 5.212498 37 H 9.101800 8.419100 9.218937 5.621656 6.806406 38 H 10.990968 9.141902 10.837840 6.998658 8.928240 39 H 9.421977 7.417757 9.464873 4.995532 8.072063 40 H 7.124367 6.528072 7.564755 2.751681 5.623832 41 H 3.367037 5.153810 4.129877 3.169691 4.522745 42 H 3.386798 7.792992 4.663152 6.930408 6.063219 43 H 2.135620 7.880973 3.960551 6.556429 4.572434 44 H 2.822228 5.161136 2.695206 3.633998 2.562040 45 H 4.114093 4.606070 3.796274 2.540274 3.070593 46 H 4.258762 7.390936 6.181285 2.647052 3.061419 47 H 4.432365 8.587139 6.757870 3.887954 2.512290 48 H 3.076357 7.833157 5.640895 3.742170 2.473987 36 37 38 39 40 36 H 0.000000 37 H 2.336547 0.000000 38 H 4.726849 2.457289 0.000000 39 H 6.291987 4.957416 4.303626 0.000000 40 H 4.747618 4.298180 4.956595 2.472029 0.000000 41 H 8.218906 8.789615 10.064236 7.331468 5.454316 42 H 11.095266 12.212153 13.878418 11.570322 9.506920 43 H 9.719979 11.124534 13.085801 11.528529 9.238196 44 H 5.985450 7.000210 8.945283 8.242139 6.075797 45 H 4.836925 5.447940 7.241398 6.598787 4.561425 46 H 5.816412 6.898892 8.475497 6.380651 4.040624 47 H 5.392885 7.007325 8.908379 7.556225 5.158054 48 H 6.714223 8.125760 9.936635 8.085593 5.700125 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950459 2.518394 0.000000 44 H 4.476373 5.985526 4.539518 0.000000 45 H 4.538399 7.176960 6.087880 1.771893 0.000000 46 H 3.518008 6.435607 6.082348 4.762046 4.411770 47 H 4.911822 6.909000 6.005464 4.906277 4.853323 48 H 3.563998 5.171743 4.573199 4.423863 4.756508 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774682 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318812 0.0729696 0.0655487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4600639064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4176071142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000095 -0.000041 0.000057 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3662 3554. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3662 3554. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000003226 -0.000001542 0.000001395 2 9 0.000002547 0.000002317 0.000002972 3 9 -0.000002582 -0.000000390 -0.000000008 4 8 -0.000003566 -0.000003380 0.000005330 5 7 0.000006760 0.000000561 0.000004686 6 7 -0.000004080 -0.000002886 0.000003311 7 7 0.000005659 0.000003788 -0.000002958 8 7 0.000003709 -0.000002042 -0.000000645 9 7 -0.000001948 -0.000001499 -0.000003525 10 6 -0.000003693 -0.000005267 -0.000007254 11 6 0.000004867 -0.000000525 0.000003173 12 6 0.000005788 0.000000050 -0.000001214 13 6 -0.000000971 -0.000003957 0.000000024 14 6 0.000000216 0.000000487 -0.000000061 15 6 -0.000001185 0.000000216 -0.000000248 16 6 0.000002270 0.000005940 0.000002620 17 6 0.000003252 0.000005890 -0.000000085 18 6 -0.000003198 -0.000002033 0.000001500 19 6 -0.000000676 -0.000003295 -0.000002145 20 6 -0.000000184 0.000000140 -0.000002968 21 6 0.000000909 -0.000001104 0.000002429 22 6 0.000000019 0.000000230 -0.000001508 23 6 0.000001561 -0.000002160 0.000000725 24 6 -0.000000755 -0.000001725 -0.000002194 25 6 0.000001099 -0.000001593 0.000000012 26 6 -0.000004571 0.000000967 -0.000000490 27 6 0.000000082 -0.000000289 0.000001007 28 6 0.000000697 0.000000369 -0.000002827 29 6 -0.000001704 0.000001528 0.000001291 30 6 -0.000001012 0.000001303 0.000000698 31 6 0.000000454 -0.000001196 0.000000898 32 1 0.000001353 -0.000002216 -0.000001109 33 1 0.000000710 0.000001520 -0.000000404 34 1 0.000000984 0.000002057 -0.000002085 35 1 -0.000001575 0.000003286 0.000000826 36 1 -0.000000174 0.000001905 -0.000000157 37 1 0.000000779 0.000000192 0.000000872 38 1 0.000000580 -0.000000981 -0.000000146 39 1 -0.000000720 -0.000002462 -0.000002087 40 1 -0.000000691 -0.000001589 -0.000000857 41 1 -0.000001351 -0.000000153 -0.000000863 42 1 -0.000000876 0.000000779 0.000000060 43 1 0.000000259 0.000001625 0.000000931 44 1 -0.000000325 0.000002631 0.000000251 45 1 0.000000645 -0.000001126 -0.000000887 46 1 -0.000002376 0.000001831 0.000000761 47 1 -0.000001851 0.000002125 0.000000823 48 1 -0.000001911 0.000001673 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007254 RMS 0.000002324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007016 RMS 0.000001480 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 1.99D-09 DEPred=-7.01D-11 R=-2.84D+01 Trust test=-2.84D+01 RLast= 5.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00165 0.00252 0.00333 Eigenvalues --- 0.00465 0.00718 0.00792 0.01034 0.01156 Eigenvalues --- 0.01450 0.01593 0.01791 0.01853 0.01937 Eigenvalues --- 0.02033 0.02099 0.02152 0.02155 0.02174 Eigenvalues --- 0.02187 0.02203 0.02226 0.02238 0.02245 Eigenvalues --- 0.02285 0.02315 0.02341 0.02409 0.02466 Eigenvalues --- 0.02643 0.02832 0.02928 0.03272 0.04290 Eigenvalues --- 0.04621 0.04776 0.05201 0.05228 0.05388 Eigenvalues --- 0.05484 0.05624 0.05807 0.06549 0.06821 Eigenvalues --- 0.07978 0.08263 0.08328 0.09098 0.09958 Eigenvalues --- 0.11562 0.12994 0.13917 0.14582 0.14625 Eigenvalues --- 0.15507 0.15699 0.15870 0.15933 0.15996 Eigenvalues --- 0.16006 0.16020 0.16068 0.16836 0.17180 Eigenvalues --- 0.17880 0.18686 0.19123 0.20431 0.21455 Eigenvalues --- 0.21782 0.21877 0.22063 0.22406 0.22825 Eigenvalues --- 0.23086 0.23265 0.23887 0.24734 0.24766 Eigenvalues --- 0.24888 0.25206 0.25302 0.26566 0.27025 Eigenvalues --- 0.28141 0.28779 0.29573 0.29836 0.31402 Eigenvalues --- 0.31888 0.32870 0.33171 0.34141 0.34271 Eigenvalues --- 0.34422 0.34599 0.34765 0.35026 0.35261 Eigenvalues --- 0.35455 0.35498 0.35563 0.35581 0.35650 Eigenvalues --- 0.35766 0.35896 0.36099 0.36718 0.36873 Eigenvalues --- 0.37632 0.38497 0.39999 0.40374 0.40827 Eigenvalues --- 0.42040 0.42762 0.43408 0.43879 0.44380 Eigenvalues --- 0.45110 0.46142 0.46524 0.47168 0.47732 Eigenvalues --- 0.48155 0.48335 0.49415 0.49882 0.50497 Eigenvalues --- 0.52091 0.52497 0.53342 0.55764 0.59225 Eigenvalues --- 0.60523 0.64854 1.28149 Eigenvalue 1 is 4.27D-08 Eigenvector: D76 D75 D74 D73 D2 1 -0.32660 -0.32483 -0.28604 -0.28427 -0.22127 D27 D9 D13 D17 D19 1 0.21792 -0.21354 0.19113 -0.17291 -0.17057 Eigenvalue 2 is 3.37D-05 Eigenvector: D12 D76 D13 D9 D75 1 0.30090 0.28895 0.27983 -0.27415 0.26361 D74 D73 D19 D17 D18 1 0.24684 0.22150 -0.21435 -0.19463 -0.18955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-1.07708305D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01283 0.32659 0.33525 -0.04280 0.36814 Iteration 1 RMS(Cart)= 0.00012873 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 3.27523 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 -0.00001 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 -0.00001 2.54167 R5 2.65427 0.00000 0.00000 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 -0.00001 0.00000 0.00000 1.84124 R7 2.55563 -0.00001 -0.00001 0.00000 -0.00002 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00001 2.54001 R9 2.73586 0.00000 -0.00001 0.00001 0.00000 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00001 0.00001 2.46231 R14 2.60717 0.00000 0.00000 -0.00001 0.00000 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04180 R18 2.93577 0.00000 0.00001 0.00001 0.00002 2.93579 R19 2.06046 0.00000 0.00001 0.00000 0.00000 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 0.00000 2.95519 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 -0.00001 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 -0.00001 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25532 0.00000 0.00000 0.00001 0.00000 2.25532 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78575 -0.00001 -0.00001 0.00000 -0.00002 1.78573 A8 1.95762 0.00000 -0.00001 0.00000 -0.00001 1.95761 A9 2.00885 0.00001 0.00001 0.00000 0.00002 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95447 0.00000 0.00001 0.00000 0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 -0.00001 1.90045 A17 1.86045 0.00000 0.00001 0.00000 0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91344 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86971 0.00000 0.00001 0.00000 0.00002 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90814 0.00000 -0.00001 0.00000 -0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 -0.00001 0.00000 -0.00001 1.94419 A28 1.92663 0.00000 -0.00002 0.00000 -0.00002 1.92660 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91481 0.00000 0.00001 0.00001 0.00002 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92296 0.00000 -0.00001 0.00001 0.00000 1.92296 A34 1.92521 0.00000 0.00000 -0.00001 0.00000 1.92521 A35 1.92880 0.00000 0.00000 -0.00001 -0.00001 1.92878 A36 1.89862 0.00000 0.00000 0.00000 0.00001 1.89862 A37 1.89673 0.00000 0.00000 0.00000 0.00001 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00001 0.00000 0.00000 1.98480 A40 2.14655 0.00000 -0.00001 -0.00001 -0.00001 2.14654 A41 2.15175 0.00000 0.00000 0.00001 0.00001 2.15176 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10967 0.00000 -0.00001 0.00000 -0.00001 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20843 0.00000 0.00001 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09184 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00001 0.00000 0.00001 2.09929 A67 2.13975 -0.00001 -0.00001 0.00000 -0.00001 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00001 2.07606 A74 2.13831 0.00000 0.00000 -0.00001 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00001 2.06196 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08374 0.00000 -0.00001 0.00000 -0.00001 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00001 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 A85 3.14183 0.00000 -0.00001 0.00000 -0.00001 3.14181 D1 0.00024 0.00000 0.00004 0.00003 0.00007 0.00030 D2 3.12753 0.00000 0.00004 0.00002 0.00006 3.12759 D3 0.00810 0.00000 -0.00005 -0.00002 -0.00006 0.00804 D4 -3.11317 0.00000 0.00000 -0.00001 -0.00001 -3.11317 D5 1.26615 0.00000 -0.00007 -0.00002 -0.00009 1.26606 D6 -0.84716 0.00000 -0.00007 -0.00002 -0.00009 -0.84725 D7 -2.94828 0.00000 -0.00007 -0.00002 -0.00010 -2.94837 D8 0.00505 0.00000 -0.00002 0.00001 -0.00001 0.00504 D9 3.08686 0.00000 -0.00009 0.00004 -0.00005 3.08680 D10 -0.00602 0.00000 0.00001 0.00000 0.00001 -0.00601 D11 -3.13997 0.00000 0.00002 0.00000 0.00002 -3.13995 D12 -3.08151 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0.00728 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13788 0.00000 0.00001 0.00001 0.00001 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D94 0.00329 0.00000 0.00000 -0.00001 -0.00001 0.00328 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 -0.00001 0.00001 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D101 -3.10974 0.00000 0.00002 0.00001 0.00003 -3.10971 D102 0.02730 0.00000 0.00001 0.00001 0.00002 0.02733 D103 0.00180 0.00000 -0.00001 0.00001 -0.00001 0.00180 D104 3.13884 0.00000 -0.00001 0.00000 -0.00001 3.13883 D105 -0.02205 0.00000 0.00002 -0.00001 0.00001 -0.02204 D106 3.10883 0.00000 -0.00001 -0.00001 -0.00002 3.10882 D107 -3.13284 0.00000 0.00005 -0.00001 0.00004 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13910 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D111 0.00210 0.00000 0.00000 -0.00001 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 -0.00001 0.00000 -3.13749 D113 -3.14040 0.00000 0.00001 0.00001 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00001 0.00070 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00001 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13178 0.00000 -0.00004 0.00000 -0.00004 3.13174 D122 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00871 0.00000 -0.00003 0.00000 -0.00003 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000701 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-1.997555D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927837 6.677659 2 9 0 -2.006174 10.812544 2.835534 3 9 0 2.413158 9.468296 0.000835 4 8 0 1.073003 8.393354 4.472299 5 7 0 1.116888 11.170522 5.083998 6 7 0 2.152638 10.907460 5.912813 7 7 0 2.697605 12.553241 4.461079 8 7 0 -0.511495 7.358080 6.486362 9 7 0 3.790041 4.281285 11.978024 10 6 0 3.071327 11.761186 5.500816 11 6 0 1.461907 12.147036 4.227246 12 6 0 -0.104897 10.396292 5.145676 13 6 0 -0.064374 9.169062 4.193946 14 6 0 -1.365239 8.319707 4.372512 15 6 0 -1.374076 7.104590 3.433779 16 6 0 -1.499554 7.859457 5.800672 17 6 0 -2.209287 7.235561 8.040780 18 6 0 -0.891016 7.006874 7.765446 19 6 0 2.997915 4.743618 11.268018 20 6 0 0.109599 6.428537 8.681382 21 6 0 -0.108415 6.397925 10.064237 22 6 0 0.832844 5.842982 10.916275 23 6 0 2.017485 5.315558 10.389360 24 6 0 2.251195 5.348317 9.010239 25 6 0 1.300450 5.902087 8.167183 26 6 0 0.063012 9.652197 2.751834 27 6 0 1.188597 9.324906 1.997844 28 6 0 1.314178 9.798895 0.702232 29 6 0 0.354148 10.599542 0.106112 30 6 0 -0.774456 10.932186 0.846921 31 6 0 -0.898445 10.457633 2.141435 32 1 0 4.042951 11.818804 5.970775 33 1 0 0.791151 12.526680 3.470025 34 1 0 0.903484 7.945427 5.320806 35 1 0 -2.219692 8.957467 4.136203 36 1 0 -2.757829 7.021974 8.945995 37 1 0 -1.011560 6.824978 10.485959 38 1 0 0.658252 5.824764 11.985823 39 1 0 3.169817 4.939760 8.604990 40 1 0 1.475176 5.923710 7.098013 41 1 0 1.961650 8.704646 2.430976 42 1 0 0.486810 10.952876 -0.909169 43 1 0 -1.557567 11.555531 0.432321 44 1 0 -0.946545 11.044997 4.901388 45 1 0 -0.209774 10.061696 6.178059 46 1 0 -0.495175 6.482270 3.614912 47 1 0 -2.270921 6.503583 3.600101 48 1 0 -1.365238 7.427078 2.390233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904806 0.000000 3 F 8.728036 5.419688 0.000000 4 O 4.648870 4.244150 4.790147 0.000000 5 N 5.472224 3.864875 5.515110 2.844075 0.000000 6 N 5.994985 5.174396 6.090201 3.092155 1.352373 7 N 7.660913 5.272377 5.430615 4.465883 2.190572 8 N 2.553166 5.243656 7.420827 2.763852 4.376411 9 N 9.348780 12.642728 13.124555 8.979272 10.106182 10 C 7.270113 5.812458 5.995025 4.048881 2.083855 11 C 6.606935 3.968037 5.093435 3.781722 1.344114 12 C 4.096447 3.020741 5.802687 2.419224 1.447755 13 C 4.035568 2.883904 4.879538 1.404574 2.488657 14 C 2.848963 2.997888 5.891273 2.441394 3.846337 15 C 3.717678 3.808723 5.631638 2.954256 5.045783 16 C 1.733178 4.215381 7.178844 2.944091 4.280485 17 C 1.717969 6.319071 9.539016 4.984774 5.940532 18 C 2.539573 6.326985 8.790071 4.077317 5.343951 19 C 8.191500 11.531676 12.231677 7.950324 9.115122 20 C 3.986024 7.607230 9.481477 4.743947 6.036739 21 C 4.704240 8.680121 10.819315 6.053698 7.005843 22 C 6.078561 9.902270 11.609786 6.934472 7.904354 23 C 6.760534 10.171872 11.194787 6.736208 7.952267 24 C 6.292498 9.279545 9.908069 5.590465 7.113374 25 C 4.975472 7.966984 8.980268 4.462098 6.107056 26 C 5.265377 2.373803 3.622845 2.358975 2.975727 27 C 6.429425 3.622341 2.346946 2.646521 3.596635 28 C 7.599844 4.074702 1.344995 4.030771 4.595667 29 C 7.843855 3.614724 2.351664 4.944452 5.068248 30 C 6.924246 2.342226 3.608285 4.796054 4.646161 31 C 5.600357 1.354547 4.065424 3.685210 3.637094 32 H 8.071103 6.887250 6.619766 4.774906 3.125458 33 H 6.764422 3.341537 4.901011 4.262437 2.133114 34 H 4.125927 4.781532 5.735882 0.974341 3.240811 35 H 2.849036 2.275663 6.231013 3.357532 4.114450 36 H 2.453813 7.229879 10.617885 6.047306 6.865778 37 H 4.432291 8.684408 11.342559 6.555098 7.252257 38 H 6.777207 10.756622 12.648912 7.951272 8.742006 39 H 7.114946 9.724562 9.752520 5.779540 7.445421 40 H 4.914982 7.361333 7.988357 3.627019 5.631489 41 H 6.571564 4.511156 2.587007 2.248020 3.719232 42 H 8.878023 4.500829 2.596709 5.987902 6.030125 43 H 7.363737 2.555134 4.506594 5.765473 5.379502 44 H 4.130309 2.333367 6.147277 3.360640 2.075297 45 H 3.542431 3.868243 6.737210 2.708967 2.046093 46 H 4.208181 4.652077 5.516911 2.616589 5.170751 47 H 3.467151 4.384267 6.609450 3.938754 5.954789 48 H 4.613254 3.474258 4.914476 3.348687 5.237432 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474893 6.433489 0.000000 9 N 9.130940 11.230455 7.624187 0.000000 10 C 1.320068 1.359437 5.761533 9.920670 0.000000 11 C 2.203359 1.321601 5.650842 11.285601 2.088323 12 C 2.438495 3.602099 3.345668 9.962170 3.475264 13 C 3.300254 4.376363 2.955460 9.966882 4.273130 14 C 4.630815 5.868335 2.474261 10.036413 5.727125 15 C 5.748490 6.879079 3.182226 10.375127 6.761519 16 C 4.758299 6.437567 1.303000 8.884976 6.017173 17 C 6.085842 8.072767 2.305152 7.760256 7.403890 18 C 5.283054 7.386422 1.379651 6.861992 6.590311 19 C 8.208877 10.364111 6.481944 1.159881 9.083627 20 C 5.647985 7.875324 2.463315 5.387411 6.879315 21 C 6.533192 8.783908 3.726333 4.831222 7.726587 22 C 7.240541 9.496023 4.871027 3.508736 8.328454 23 C 7.164295 9.380359 5.079472 2.595289 8.158099 24 C 6.364577 8.532588 4.247536 3.509181 7.356192 25 C 5.555373 7.741130 2.868488 4.831932 6.676419 26 C 3.991742 4.275354 4.420376 11.307520 4.588539 27 C 4.331378 4.332064 5.187052 11.480836 4.663791 28 C 5.392781 4.860990 6.538105 12.795210 5.473990 29 C 6.086638 5.317375 7.208606 13.880491 6.151041 30 C 5.850791 5.267368 6.681817 13.746657 6.093934 31 C 4.871831 4.764861 5.351201 12.525480 5.361322 32 H 2.099331 2.151403 6.395848 9.641846 1.080849 33 H 3.231521 2.148828 6.124508 12.221535 3.147903 34 H 3.268715 5.018959 1.925010 8.128757 4.392262 35 H 5.106475 6.100405 3.316507 10.930586 6.141490 36 H 6.957721 8.970571 3.347951 7.718755 8.264893 37 H 6.898731 9.103301 4.065838 5.634892 8.117129 38 H 8.059060 10.298210 5.827816 3.491488 9.116982 39 H 6.625400 8.681018 4.887629 3.492224 7.495162 40 H 5.167342 7.238676 2.525549 5.645410 6.258983 41 H 4.124567 4.413007 4.937190 10.679666 4.471883 42 H 7.022569 6.023981 8.283299 14.882916 6.958519 43 H 6.649918 5.944140 7.440717 14.656562 6.867211 44 H 3.262948 3.968438 4.036678 10.874825 4.124989 45 H 2.523225 4.196268 2.737814 9.113247 3.756667 46 H 5.645669 6.911334 3.002089 9.651376 6.644060 47 H 6.656624 7.875652 3.486581 10.576552 7.732704 48 H 6.074296 6.860950 4.184723 11.331313 6.938539 11 12 13 14 15 11 C 0.000000 12 C 2.522596 0.000000 13 C 3.346487 1.553553 0.000000 14 C 4.760494 2.549206 1.563822 0.000000 15 C 5.839405 3.921315 2.560316 1.535515 0.000000 16 C 5.443277 2.968101 2.521186 1.506491 2.487519 17 C 7.221031 4.774966 4.810115 3.917140 4.683929 18 C 6.669061 4.355380 4.256055 3.668845 4.359614 19 C 10.331621 8.891751 8.888456 8.909183 9.277057 20 C 7.373553 5.318863 5.260971 4.931332 5.495059 21 C 8.341981 6.338706 6.491645 6.137475 6.787064 22 C 9.213030 7.410250 7.553642 7.333933 7.902525 23 C 9.216801 7.603590 7.587278 7.527962 7.942508 24 C 8.350005 6.779976 6.569371 6.589103 6.879243 25 C 7.385700 5.594854 5.321887 5.229753 5.568143 26 C 3.218380 2.512439 1.526215 2.538114 3.003427 27 C 3.606848 3.567891 2.533197 3.629263 3.682255 28 C 4.238079 4.702644 3.806464 4.778936 4.684799 29 C 4.539341 5.064508 4.351072 5.133819 5.125896 30 C 4.231286 4.383468 3.849078 4.427625 4.658527 31 C 3.574346 3.107885 2.562985 3.125112 3.624814 32 H 3.131999 4.461947 5.200805 6.636765 7.616058 33 H 1.080475 2.854691 3.539715 4.812807 5.838543 34 H 4.377354 2.655983 1.924538 2.487259 3.074924 35 H 4.871941 2.749839 2.166449 1.092094 2.154442 36 H 8.144877 5.732931 5.869127 4.953804 5.683847 37 H 8.579850 6.488062 6.780952 6.303455 7.067025 38 H 10.040543 8.262498 8.509986 8.263279 8.882892 39 H 8.603861 7.243228 6.914065 7.064323 7.216292 40 H 6.853559 5.129546 4.619105 4.608376 4.789502 41 H 3.914891 3.808134 2.725531 3.871167 3.833127 42 H 5.362797 6.109096 5.433929 6.185451 6.093718 43 H 4.885546 5.066537 4.698370 5.102220 5.371527 44 H 2.733056 1.090351 2.190395 2.807529 4.226520 45 H 3.308902 1.090306 2.180514 2.762178 4.198946 46 H 6.024508 4.220797 2.782035 2.169596 1.092042 47 H 6.795283 4.715257 3.510880 2.171448 1.092338 48 H 5.800462 4.242306 2.824913 2.173986 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734827 6.613607 5.702115 0.000000 20 C 3.596581 2.537497 1.474666 4.227530 0.000000 21 C 4.716919 3.034745 2.503542 3.719557 1.400270 22 C 5.972909 4.411610 3.775455 2.453540 2.420889 23 C 6.316411 5.202676 4.266714 1.435408 2.792122 24 C 5.538525 4.939376 3.764812 2.453735 2.421045 25 C 4.155923 3.756646 2.486860 3.720029 1.399885 26 C 3.866645 6.243110 5.748409 10.258322 6.749347 27 C 4.882131 7.240722 6.554639 10.497521 7.363617 28 C 6.137801 8.534622 7.908683 11.833285 8.745122 29 C 6.585765 8.991470 8.551204 12.879033 9.538990 30 C 5.874273 8.214340 7.955354 12.693637 9.079823 31 C 4.527899 6.848527 6.598280 11.451030 7.747301 32 H 6.813570 8.023810 7.121766 8.900064 7.202335 33 H 5.697562 7.608572 7.193649 11.236305 8.050471 34 H 2.451990 4.194223 3.174488 7.071601 3.771561 35 H 2.120067 4.267410 4.329157 9.789930 5.699099 36 H 3.489654 1.079783 2.208827 6.611452 2.940124 37 H 4.822883 2.753548 2.729250 4.584710 2.161171 38 H 6.859460 5.077056 4.648569 2.675471 3.403659 39 H 6.179956 5.875696 4.633374 2.675769 3.404002 40 H 3.778787 4.023062 2.686554 4.593505 2.150978 41 H 4.903992 7.143167 6.283049 9.739450 6.904950 42 H 7.650938 10.059272 9.629033 13.897640 10.610871 43 H 6.517939 8.773570 8.655016 13.585540 9.854568 44 H 3.355920 5.095302 4.950995 9.787753 6.059331 45 H 2.579886 3.931262 3.509392 8.029876 4.423626 46 H 2.771817 4.805615 4.202242 8.590380 5.102721 47 H 2.697390 4.501024 4.416734 9.468635 5.611766 48 H 3.440361 5.716448 5.412428 10.249543 6.538408 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407628 1.399711 0.000000 24 C 2.789327 2.426806 1.399167 0.000000 25 C 2.414450 2.789204 2.407535 1.386117 0.000000 26 C 8.005679 9.042171 8.997678 7.904376 6.702282 27 C 8.678488 9.580645 9.336994 8.131178 7.056128 28 C 10.061685 10.963923 10.697449 9.471464 8.420855 29 C 10.818124 11.820052 11.680427 10.509883 9.377763 30 C 10.293787 11.396285 11.419264 10.342820 9.121040 31 C 8.937347 10.064302 10.147505 9.121722 7.867514 32 H 7.960917 8.394833 8.119028 7.369935 6.881356 33 H 9.047347 10.006007 10.068831 9.184475 8.136824 34 H 5.091054 5.977837 5.817856 4.708845 3.526284 35 H 6.793404 8.061474 8.385651 7.534655 6.162430 36 H 2.942669 4.262037 5.272456 5.281627 4.281394 37 H 1.084387 2.133381 3.385675 3.873480 3.402035 38 H 2.146808 1.083857 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157098 1.083980 2.147622 40 H 3.395750 3.872755 3.390709 2.142403 1.083568 41 H 8.238495 9.025720 8.650140 7.391582 6.418379 42 H 11.896113 12.886888 12.719240 11.529041 10.418860 43 H 11.021558 12.176230 12.282544 11.252416 9.997889 44 H 6.996625 8.148991 8.469344 7.717536 6.493376 45 H 5.341898 6.429253 6.724699 6.024414 4.851778 46 H 6.461462 7.448640 7.319005 6.159380 4.927886 47 H 6.817085 7.974719 8.117627 7.145192 5.828784 48 H 7.844048 8.946190 8.937973 7.824597 6.542526 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405786 1.385297 0.000000 29 C 2.825256 2.428921 1.384938 0.000000 30 C 2.443035 2.785957 2.380688 1.390395 0.000000 31 C 1.394888 2.378956 2.720467 2.394090 1.384320 32 H 5.558388 5.490996 6.267677 7.034781 7.088539 33 H 3.051006 3.546355 3.921103 3.901378 3.445898 34 H 3.196729 3.609201 4.993520 5.877001 5.634880 35 H 2.758598 4.040300 4.998840 5.055957 4.099708 36 H 7.296769 8.315923 9.604799 10.031297 9.209698 37 H 8.304490 9.118027 10.486876 11.128959 10.480288 38 H 10.013496 10.596791 11.980960 12.806972 12.337486 39 H 8.131342 8.173684 9.460876 10.592075 10.566650 40 H 5.897889 6.136936 7.479907 8.485682 8.319966 41 H 2.146073 1.081636 2.145963 3.402894 3.867486 42 H 3.908237 3.404925 2.147748 1.083162 2.162191 43 H 3.410147 3.868846 3.377209 2.162171 1.083381 44 H 2.753121 3.993509 4.929153 4.988477 4.059685 45 H 3.461375 4.469060 5.690007 6.121750 5.431174 46 H 3.332403 3.678393 4.770479 5.475852 5.248002 47 H 4.010058 4.742927 5.666539 5.989643 5.425120 48 H 2.668671 3.205900 3.956531 4.270600 3.875128 31 32 33 34 35 31 C 0.000000 32 H 6.397970 0.000000 33 H 2.983428 4.162816 0.000000 34 H 4.434696 5.028097 4.942255 0.000000 35 H 2.824056 7.125560 4.716805 3.490235 0.000000 36 H 7.846216 8.838107 8.537171 5.234498 5.212468 37 H 9.101651 8.418627 9.218595 5.621530 6.806357 38 H 10.990849 9.141417 10.837534 6.998557 8.928210 39 H 9.422060 7.417729 9.465055 4.995614 8.072102 40 H 7.124479 6.528114 7.565011 2.751842 5.623882 41 H 3.367037 5.153636 4.130089 3.169740 4.522759 42 H 3.386795 7.792919 4.663349 6.930437 6.063216 43 H 2.135625 7.880964 3.960714 6.556441 4.572427 44 H 2.822171 5.161147 2.695138 3.633986 2.562068 45 H 4.114045 4.606090 3.796240 2.540241 3.070549 46 H 4.258787 7.390756 6.181465 2.647103 3.061422 47 H 4.432370 8.587004 6.758024 3.888005 2.512285 48 H 3.076371 7.833010 5.641090 3.742198 2.473983 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726889 2.457294 0.000000 39 H 6.291971 4.957420 4.303630 0.000000 40 H 4.747584 4.298176 4.956596 2.472032 0.000000 41 H 8.218902 8.789533 10.064178 7.331608 5.454494 42 H 11.095221 12.212027 13.878319 11.570450 9.507068 43 H 9.719898 11.124383 13.085677 11.528621 9.238311 44 H 5.985342 7.000016 8.945134 8.242271 6.075975 45 H 4.836731 5.447679 7.241215 6.598929 4.561612 46 H 5.816471 6.898941 8.475545 6.380626 4.040578 47 H 5.392994 7.007447 8.908490 7.556195 5.157993 48 H 6.714271 8.125785 9.936663 8.085585 5.700111 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950461 2.518386 0.000000 44 H 4.476357 5.985446 4.539444 0.000000 45 H 4.538425 7.176923 6.087823 1.771892 0.000000 46 H 3.518047 6.435675 6.082396 4.762062 4.411742 47 H 4.911842 6.909038 6.005488 4.906298 4.853284 48 H 3.563991 5.171787 4.573241 4.423860 4.756462 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774686 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318840 0.0729702 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668206786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4243640088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000172 0.000015 -0.000038 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000523 0.000003322 0.000002752 2 9 0.000000270 0.000002063 0.000001160 3 9 -0.000001534 -0.000000771 -0.000001401 4 8 0.000000541 -0.000001105 0.000000170 5 7 -0.000000473 -0.000000793 -0.000000160 6 7 0.000002224 0.000000972 0.000001494 7 7 0.000000381 -0.000000903 0.000000824 8 7 -0.000002709 0.000004194 -0.000003864 9 7 -0.000002061 -0.000002062 -0.000003807 10 6 0.000003328 -0.000004535 -0.000002703 11 6 0.000000404 -0.000002148 0.000000214 12 6 0.000004122 -0.000000347 -0.000001831 13 6 -0.000001866 0.000001683 0.000002032 14 6 0.000002842 0.000001375 0.000002287 15 6 -0.000003020 0.000001141 0.000000214 16 6 0.000001950 -0.000001407 0.000001826 17 6 -0.000001587 0.000000473 0.000000144 18 6 -0.000000912 0.000000001 0.000002472 19 6 0.000001395 -0.000002776 -0.000000647 20 6 -0.000000377 -0.000000016 0.000000384 21 6 0.000001999 -0.000001279 0.000001490 22 6 0.000000111 -0.000000276 -0.000003368 23 6 -0.000000452 -0.000002129 -0.000000523 24 6 -0.000003335 -0.000000333 -0.000001629 25 6 0.000003177 -0.000002721 -0.000000184 26 6 0.000000612 0.000000606 0.000000221 27 6 0.000000161 -0.000000632 0.000000042 28 6 -0.000002870 0.000000349 0.000001188 29 6 -0.000000304 0.000001222 -0.000000787 30 6 0.000000641 0.000000722 0.000000688 31 6 -0.000000331 0.000001048 0.000000906 32 1 0.000002690 -0.000002079 -0.000000823 33 1 0.000002740 0.000000472 0.000000218 34 1 -0.000000533 0.000000106 -0.000001574 35 1 -0.000001329 0.000002175 0.000001202 36 1 0.000000507 0.000001219 0.000001186 37 1 0.000000300 0.000000369 0.000001210 38 1 0.000000460 -0.000000942 -0.000000094 39 1 -0.000000529 -0.000002667 -0.000002118 40 1 -0.000000367 -0.000001154 -0.000001157 41 1 -0.000001563 -0.000000030 -0.000000474 42 1 -0.000001030 0.000000679 0.000000511 43 1 -0.000000690 0.000002082 0.000001249 44 1 0.000000669 0.000001304 0.000000305 45 1 0.000001464 0.000000008 0.000000455 46 1 -0.000002145 0.000001605 0.000000480 47 1 -0.000001743 0.000001459 0.000000516 48 1 -0.000001751 0.000000455 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004535 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004560 RMS 0.000000724 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -1.52D-09 DEPred=-2.00D-09 R= 7.59D-01 Trust test= 7.59D-01 RLast= 5.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00045 0.00191 0.00297 0.00322 Eigenvalues --- 0.00481 0.00603 0.00808 0.00950 0.01191 Eigenvalues --- 0.01497 0.01585 0.01675 0.01864 0.01997 Eigenvalues --- 0.02066 0.02132 0.02148 0.02157 0.02170 Eigenvalues --- 0.02208 0.02213 0.02227 0.02239 0.02250 Eigenvalues --- 0.02259 0.02301 0.02371 0.02451 0.02470 Eigenvalues --- 0.02594 0.02732 0.02830 0.03907 0.04378 Eigenvalues --- 0.04563 0.04914 0.05314 0.05408 0.05533 Eigenvalues --- 0.05609 0.05808 0.06429 0.06596 0.06943 Eigenvalues --- 0.07619 0.08090 0.08352 0.08976 0.11350 Eigenvalues --- 0.12151 0.13411 0.13559 0.14572 0.14997 Eigenvalues --- 0.15628 0.15715 0.15870 0.15931 0.15968 Eigenvalues --- 0.16012 0.16028 0.16038 0.16106 0.16980 Eigenvalues --- 0.17550 0.18207 0.18841 0.20573 0.21494 Eigenvalues --- 0.21853 0.21966 0.22215 0.22371 0.22889 Eigenvalues --- 0.23010 0.23292 0.23804 0.24564 0.24767 Eigenvalues --- 0.24913 0.25126 0.25226 0.26352 0.26474 Eigenvalues --- 0.28621 0.28738 0.29063 0.29483 0.30856 Eigenvalues --- 0.31331 0.32991 0.33561 0.34082 0.34447 Eigenvalues --- 0.34582 0.34621 0.34838 0.35289 0.35395 Eigenvalues --- 0.35498 0.35549 0.35563 0.35607 0.35713 Eigenvalues --- 0.35820 0.35931 0.36050 0.36627 0.37064 Eigenvalues --- 0.38098 0.38469 0.40097 0.40569 0.41557 Eigenvalues --- 0.42439 0.42738 0.43516 0.44185 0.44884 Eigenvalues --- 0.45274 0.46083 0.46362 0.47032 0.47433 Eigenvalues --- 0.48247 0.48351 0.49434 0.50050 0.50349 Eigenvalues --- 0.51756 0.52250 0.53354 0.55800 0.59664 Eigenvalues --- 0.60668 0.64718 1.29180 Eigenvalue 1 is 9.13D-07 Eigenvector: D60 D57 D70 D61 D54 1 -0.18013 -0.17659 -0.17492 -0.17402 -0.17118 D27 D58 D55 D13 D63 1 -0.17106 -0.17047 -0.16507 0.16169 -0.15964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-2.97899623D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.11641 -0.02451 0.51533 0.33369 0.29189 Iteration 1 RMS(Cart)= 0.00007353 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 3.27523 0.00000 0.00001 -0.00001 0.00000 3.27523 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 -0.00001 0.00000 2.65426 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84123 R7 2.55561 0.00000 0.00001 0.00000 0.00001 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 -0.00001 0.00001 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00000 0.00000 -0.00001 2.49746 R13 2.46231 0.00000 -0.00001 0.00000 -0.00001 2.46230 R14 2.60716 0.00000 0.00001 0.00001 0.00002 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 -0.00001 -0.00002 -0.00003 2.93576 R19 2.06046 0.00000 0.00000 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 -0.00001 0.00002 0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64540 0.00000 0.00001 0.00001 0.00001 2.64541 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 -0.00001 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00000 2.61716 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00001 1.56337 A2 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-0.00004 3.13170 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D123 -0.00874 0.00000 -0.00001 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 0.00003 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.775285D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992934 7.927841 6.677694 2 9 0 -2.006172 10.812567 2.835492 3 9 0 2.413176 9.468240 0.000866 4 8 0 1.073011 8.393442 4.472354 5 7 0 1.116874 11.170598 5.083955 6 7 0 2.152606 10.907563 5.912809 7 7 0 2.697601 12.553287 4.461032 8 7 0 -0.511498 7.358185 6.486424 9 7 0 3.790088 4.281259 11.977943 10 6 0 3.071316 11.761255 5.500796 11 6 0 1.461914 12.147076 4.227174 12 6 0 -0.104915 10.396378 5.145621 13 6 0 -0.064379 9.169112 4.193960 14 6 0 -1.365234 8.319735 4.372558 15 6 0 -1.374021 7.104566 3.433886 16 6 0 -1.499562 7.859530 5.800727 17 6 0 -2.209322 7.235557 8.040812 18 6 0 -0.891042 7.006900 7.765490 19 6 0 2.997948 4.743565 11.267938 20 6 0 0.109577 6.428519 8.681400 21 6 0 -0.108420 6.397866 10.064255 22 6 0 0.832850 5.842898 10.916258 23 6 0 2.017473 5.315475 10.389315 24 6 0 2.251154 5.348247 9.010189 25 6 0 1.300413 5.902050 8.167162 26 6 0 0.062999 9.652190 2.751834 27 6 0 1.188601 9.324895 1.997869 28 6 0 1.314194 9.798855 0.702249 29 6 0 0.354174 10.599498 0.106101 30 6 0 -0.774438 10.932148 0.846887 31 6 0 -0.898448 10.457607 2.141407 32 1 0 4.042927 11.818911 5.970783 33 1 0 0.791185 12.526688 3.469918 34 1 0 0.903477 7.945526 5.320857 35 1 0 -2.219708 8.957452 4.136200 36 1 0 -2.757873 7.021924 8.946011 37 1 0 -1.011563 6.824902 10.486007 38 1 0 0.658271 5.824662 11.985808 39 1 0 3.169757 4.939672 8.604908 40 1 0 1.475121 5.923687 7.097989 41 1 0 1.961652 8.704654 2.431028 42 1 0 0.486855 10.952821 -0.909180 43 1 0 -1.557539 11.555499 0.432275 44 1 0 -0.946550 11.045081 4.901268 45 1 0 -0.209823 10.061817 6.178012 46 1 0 -0.495133 6.482260 3.615105 47 1 0 -2.270872 6.503563 3.600197 48 1 0 -1.365131 7.426985 2.390316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904882 0.000000 3 F 8.728051 5.419682 0.000000 4 O 4.648895 4.244155 4.790139 0.000000 5 N 5.472294 3.864866 5.515090 2.844043 0.000000 6 N 5.995030 5.174393 6.090207 3.092126 1.352378 7 N 7.660975 5.272378 5.430607 4.465841 2.190561 8 N 2.553158 5.243673 7.420815 2.763857 4.376415 9 N 9.348774 12.642746 13.124443 8.979222 10.106242 10 C 7.270164 5.812464 5.995022 4.048837 2.083860 11 C 6.607017 3.968036 5.093401 3.781684 1.344112 12 C 4.096533 3.020710 5.802648 2.419205 1.447753 13 C 4.035607 2.883911 4.879527 1.404573 2.488654 14 C 2.848972 2.997930 5.891276 2.441399 3.846344 15 C 3.717655 3.808800 5.631646 2.954248 5.045781 16 C 1.733176 4.215412 7.178847 2.944108 4.280499 17 C 1.717963 6.319148 9.539030 4.984808 5.940634 18 C 2.539564 6.327045 8.790075 4.077346 5.344038 19 C 8.191497 11.531702 12.231574 7.950280 9.115198 20 C 3.986023 7.607293 9.481462 4.743964 6.036851 21 C 4.704258 8.680212 10.819309 6.053715 7.005977 22 C 6.078572 9.902345 11.609751 6.934469 7.904481 23 C 6.760530 10.171921 11.194726 6.736194 7.952383 24 C 6.292479 9.279574 9.908001 5.590454 7.113485 25 C 4.975457 7.967019 8.980219 4.462102 6.107164 26 C 5.265405 2.373803 3.622843 2.358974 2.975737 27 C 6.429445 3.622341 2.346945 2.646515 3.596623 28 C 7.599868 4.074698 1.344993 4.030762 4.595646 29 C 7.843897 3.614720 2.351661 4.944448 5.068224 30 C 6.924297 2.342224 3.608277 4.796051 4.646145 31 C 5.600401 1.354549 4.065417 3.685206 3.637096 32 H 8.071151 6.887262 6.619793 4.774885 3.125469 33 H 6.764524 3.341544 4.900947 4.262397 2.133113 34 H 4.125935 4.781530 5.735865 0.974335 3.240795 35 H 2.849065 2.275718 6.231011 3.357545 4.114491 36 H 2.453813 7.229971 10.617901 6.047342 6.865904 37 H 4.432330 8.684532 11.342585 6.555134 7.252412 38 H 6.777222 10.756707 12.648881 7.951267 8.742135 39 H 7.114918 9.724572 9.752429 5.779522 7.445527 40 H 4.914957 7.361347 7.988300 3.627029 5.631585 41 H 6.571571 4.511155 2.587010 2.248010 3.719214 42 H 8.878068 4.500825 2.596705 5.987897 6.030093 43 H 7.363799 2.555126 4.506588 5.765470 5.379476 44 H 4.130444 2.333301 6.147204 3.360623 2.075295 45 H 3.542491 3.868196 6.737179 2.708950 2.046089 46 H 4.208107 4.652160 5.516979 2.616594 5.170745 47 H 3.467122 4.384330 6.609447 3.938763 5.954795 48 H 4.613265 3.474375 4.914448 3.348650 5.237431 6 7 8 9 10 6 N 0.000000 7 N 2.261213 0.000000 8 N 4.474882 6.433476 0.000000 9 N 9.130996 11.230491 7.624166 0.000000 10 C 1.320065 1.359443 5.761514 9.920706 0.000000 11 C 2.203365 1.321597 5.650845 11.285650 2.088335 12 C 2.438502 3.602085 3.345696 9.962246 3.475267 13 C 3.300254 4.376357 2.955463 9.966866 4.273126 14 C 4.630812 5.868340 2.474241 10.036359 5.727124 15 C 5.748474 6.879077 3.182178 10.374970 6.761500 16 C 4.758298 6.437570 1.302995 8.884954 6.017170 17 C 6.085922 8.072854 2.305161 7.760270 7.403970 18 C 5.283123 7.386488 1.379661 6.861986 6.590373 19 C 8.208951 10.364166 6.481924 1.159879 9.083683 20 C 5.648088 7.875415 2.463317 5.387400 6.879405 21 C 6.533308 8.784024 3.726334 4.831210 7.726696 22 C 7.240656 9.496134 4.871016 3.508724 8.328561 23 C 7.164413 9.380460 5.079461 2.595285 8.158204 24 C 6.364705 8.532687 4.247527 3.509180 7.356302 25 C 5.555493 7.741220 2.868490 4.831925 6.676518 26 C 3.991765 4.275378 4.420369 11.307483 4.588564 27 C 4.331386 4.332063 5.187042 11.480761 4.663793 28 C 5.392783 4.860984 6.538096 12.795124 5.473988 29 C 6.086635 5.317365 7.208606 13.880427 6.151038 30 C 5.850792 5.267371 6.681820 13.746622 6.093940 31 C 4.871844 4.764882 5.351197 12.525457 5.361344 32 H 2.099340 2.151409 6.395838 9.641892 1.080852 33 H 3.231525 2.148822 6.124518 12.221580 3.147911 34 H 3.268700 5.018929 1.925012 8.128724 4.392231 35 H 5.106506 6.100449 3.316502 10.930570 6.141528 36 H 6.957823 8.970686 3.347961 7.718785 8.264999 37 H 6.898856 9.103439 4.065848 5.634877 8.117254 38 H 8.059171 10.298326 5.827803 3.491479 9.117089 39 H 6.625535 8.681116 4.887619 3.492232 7.495279 40 H 5.167461 7.238756 2.525560 5.645405 6.259078 41 H 4.124570 4.412994 4.937174 10.679569 4.471872 42 H 7.022558 6.023958 8.283301 14.882843 6.958505 43 H 6.649906 5.944130 7.440723 14.656539 6.867207 44 H 3.262958 3.968416 4.036730 10.874942 4.124995 45 H 2.523230 4.196255 2.737837 9.113360 3.756672 46 H 5.645642 6.911332 3.001996 9.651144 6.644033 47 H 6.656617 7.875654 3.486557 10.576413 7.732695 48 H 6.074278 6.860950 4.184676 11.331128 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346483 1.553539 0.000000 14 C 4.760508 2.549211 1.563829 0.000000 15 C 5.839413 3.921313 2.560317 1.535519 0.000000 16 C 5.443295 2.968131 2.521201 1.506486 2.487503 17 C 7.221138 4.775087 4.810165 3.917143 4.683872 18 C 6.669145 4.355488 4.256096 3.668839 4.359541 19 C 10.331687 8.891840 8.888446 8.909131 9.276897 20 C 7.373659 5.318989 5.261010 4.931316 5.494953 21 C 8.342116 6.338855 6.491696 6.137473 6.786971 22 C 9.213156 7.410387 7.553675 7.333914 7.902404 23 C 9.216909 7.603712 7.587295 7.527924 7.942360 24 C 8.350102 6.780086 6.569380 6.589053 6.879078 25 C 7.385793 5.594966 5.321906 5.229712 5.567993 26 C 3.218393 2.512415 1.526210 2.538116 3.003432 27 C 3.606828 3.567857 2.533188 3.629265 3.682259 28 C 4.238049 4.702601 3.806453 4.778943 4.684819 29 C 4.539309 5.064462 4.351066 5.133842 5.125949 30 C 4.231272 4.383426 3.849075 4.427651 4.658587 31 C 3.574358 3.107852 2.562979 3.125127 3.624852 32 H 3.132011 4.461959 5.200817 6.636773 7.616050 33 H 1.080471 2.854680 3.539710 4.812833 5.838564 34 H 4.377331 2.655982 1.924528 2.487238 3.074878 35 H 4.871993 2.749871 2.166467 1.092097 2.154441 36 H 8.145011 5.733070 5.869183 4.953809 5.683784 37 H 8.580013 6.488233 6.781027 6.303480 7.066965 38 H 10.040676 8.262639 8.510022 8.263264 8.882778 39 H 8.603951 7.243327 6.914062 7.064258 7.216104 40 H 6.853636 5.129641 4.619115 4.608322 4.789336 41 H 3.914863 3.808103 2.725519 3.871159 3.833108 42 H 5.362753 6.109046 5.433923 6.185478 6.093779 43 H 4.885521 5.066489 4.698366 5.102253 5.371606 44 H 2.733037 1.090354 2.190381 2.807551 4.226535 45 H 3.308894 1.090306 2.180490 2.762152 4.198919 46 H 6.024517 4.220790 2.782048 2.169590 1.092039 47 H 6.795295 4.715264 3.510886 2.171452 1.092340 48 H 5.800473 4.242304 2.824906 2.174002 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226559 1.365998 0.000000 19 C 7.734806 6.613625 5.702111 0.000000 20 C 3.596581 2.537510 1.474670 4.227522 0.000000 21 C 4.716928 3.034772 2.503546 3.719555 1.400269 22 C 5.972906 4.411632 3.775453 2.453541 2.420882 23 C 6.316398 5.202689 4.266712 1.435406 2.792115 24 C 5.538506 4.939380 3.764810 2.453726 2.421041 25 C 4.155911 3.756653 2.486867 3.720017 1.399893 26 C 3.866649 6.243144 5.748435 10.258292 6.749368 27 C 4.882135 7.240744 6.554652 10.497452 7.363618 28 C 6.137808 8.534645 7.908694 11.833206 8.745119 29 C 6.585782 8.991510 8.551231 12.878979 9.539006 30 C 5.874293 8.214392 7.955390 12.693611 9.079853 31 C 4.527909 6.848575 6.598313 11.451015 7.747333 32 H 6.813574 8.023887 7.121830 8.900132 7.202430 33 H 5.697593 7.608692 7.193740 11.236367 8.050578 34 H 2.451993 4.194250 3.174515 7.071572 3.771582 35 H 2.120070 4.267438 4.329175 9.789917 5.699115 36 H 3.489662 1.079783 2.208827 6.611486 2.940139 37 H 4.822908 2.753587 2.729260 4.584710 2.161176 38 H 6.859458 5.077077 4.648564 2.675481 3.403649 39 H 6.179930 5.875694 4.633372 2.675762 3.404000 40 H 3.778771 4.023064 2.686565 4.593492 2.150989 41 H 4.903989 7.143175 6.283050 9.739359 6.904934 42 H 7.650958 10.059313 9.629060 13.897577 10.610884 43 H 6.517962 8.773629 8.655057 13.585526 9.854606 44 H 3.355977 5.095469 4.951137 9.787883 6.059492 45 H 2.579891 3.931382 3.509510 8.030003 4.423779 46 H 2.771767 4.805495 4.202104 8.590141 5.102538 47 H 2.697388 4.500963 4.416667 9.468491 5.611666 48 H 3.440359 5.716415 5.412367 10.249359 6.538304 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407624 1.399706 0.000000 24 C 2.789327 2.426802 1.399167 0.000000 25 C 2.414457 2.789201 2.407531 1.386110 0.000000 26 C 8.005718 9.042190 8.997676 7.904363 6.702277 27 C 8.678500 9.580633 9.336961 8.131136 7.056100 28 C 10.061696 10.963908 10.697408 9.471413 8.420820 29 C 10.818158 11.820062 11.680408 10.509850 9.377744 30 C 10.293841 11.396318 11.419269 10.342806 9.121037 31 C 8.937403 10.064340 10.147517 9.121716 7.867516 32 H 7.961025 8.394942 8.119148 7.370069 6.881475 33 H 9.047488 10.006137 10.068934 9.184559 8.136907 34 H 5.091072 5.977838 5.817853 4.708848 3.526301 35 H 6.793443 8.061498 8.385651 7.534636 6.162418 36 H 2.942706 4.262073 5.272478 5.281634 4.281402 37 H 1.084390 2.133379 3.385673 3.873483 3.402047 38 H 2.146799 1.083858 2.157659 3.408601 3.873034 39 H 3.873301 3.408708 2.157102 1.083982 2.147612 40 H 3.395760 3.872754 3.390707 2.142397 1.083570 41 H 8.238485 9.025684 8.650086 7.391525 6.418338 42 H 11.896144 12.886893 12.719215 11.529001 10.418836 43 H 11.021623 12.176275 12.282559 11.252410 9.997893 44 H 6.996822 8.149177 8.469503 7.717672 6.493510 45 H 5.342069 6.429418 6.724855 6.024564 4.851926 46 H 6.461285 7.448433 7.318777 6.159140 4.927662 47 H 6.816995 7.974605 8.117486 7.145033 5.828642 48 H 7.843962 8.946068 8.937811 7.824409 6.542362 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385295 0.000000 29 C 2.825257 2.428922 1.384940 0.000000 30 C 2.443034 2.785954 2.380684 1.390390 0.000000 31 C 1.394883 2.378952 2.720462 2.394090 1.384323 32 H 5.558430 5.491024 6.267700 7.034797 7.088559 33 H 3.051007 3.546315 3.921046 3.901321 3.445871 34 H 3.196715 3.609184 4.993502 5.876988 5.634867 35 H 2.758601 4.040302 4.998844 5.055974 4.099732 36 H 7.296811 8.315949 9.604826 10.031344 9.209759 37 H 8.304557 9.118068 10.486918 11.129027 10.480378 38 H 10.013521 10.596783 11.980950 12.806989 12.337529 39 H 8.131313 8.173624 9.460803 10.592018 10.566614 40 H 5.897871 6.136899 7.479860 8.485648 8.319944 41 H 2.146072 1.081635 2.145962 3.402896 3.867482 42 H 3.908237 3.404926 2.147750 1.083161 2.162189 43 H 3.410144 3.868845 3.377208 2.162169 1.083382 44 H 2.753071 3.993448 4.929077 4.988391 4.059603 45 H 3.461347 4.469031 5.689970 6.121707 5.431129 46 H 3.332447 3.678449 4.770555 5.475954 5.248099 47 H 4.010053 4.742923 5.666546 5.989678 5.425162 48 H 2.668668 3.205873 3.956529 4.270654 3.875211 31 32 33 34 35 31 C 0.000000 32 H 6.398004 0.000000 33 H 2.983437 4.162823 0.000000 34 H 4.434681 5.028087 4.942230 0.000000 35 H 2.824073 7.125604 4.716870 3.490229 0.000000 36 H 7.846274 8.838209 8.537320 5.234526 5.212502 37 H 9.101740 8.418743 9.218773 5.621560 6.806426 38 H 10.990896 9.141523 10.837676 6.998554 8.928241 39 H 9.422035 7.417882 9.465123 4.995615 8.072065 40 H 7.124462 6.528237 7.565070 2.751872 5.623850 41 H 3.367031 5.153656 4.130040 3.169720 4.522752 42 H 3.386796 7.792923 4.663279 6.930423 6.063237 43 H 2.135627 7.880969 3.960680 6.556428 4.572459 44 H 2.822103 5.161158 2.695115 3.633992 2.562119 45 H 4.114004 4.606105 3.796233 2.540244 3.070547 46 H 4.258853 7.390741 6.181489 2.647045 3.061417 47 H 4.432390 8.587005 6.758048 3.887985 2.512267 48 H 3.076430 7.832997 5.641118 3.742130 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336665 0.000000 38 H 4.726928 2.457282 0.000000 39 H 6.291972 4.957424 4.303632 0.000000 40 H 4.747584 4.298192 4.956595 2.472020 0.000000 41 H 8.218911 8.789548 10.064144 7.331535 5.454449 42 H 11.095269 12.212094 13.878333 11.570384 9.507029 43 H 9.719970 11.124485 13.085735 11.528592 9.238294 44 H 5.985535 7.000246 8.945331 8.242387 6.076080 45 H 4.836871 5.447864 7.241379 6.599072 4.561744 46 H 5.816338 6.898796 8.475343 6.380371 4.040344 47 H 5.392921 7.007389 8.908382 7.556013 5.157836 48 H 6.714234 8.125744 9.936552 8.085362 5.699922 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950458 2.518386 0.000000 44 H 4.476307 5.985354 4.539353 0.000000 45 H 4.538401 7.176875 6.087768 1.771906 0.000000 46 H 3.518077 6.435788 6.082505 4.762071 4.411702 47 H 4.911824 6.909083 6.005550 4.906323 4.853270 48 H 3.563928 5.171852 4.573355 4.423879 4.756439 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774686 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318815 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4640432643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4215867007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000068 0.000017 -0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3655 3560. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000004521 0.000006364 -0.000000339 2 9 -0.000000286 -0.000000635 0.000001055 3 9 0.000000448 -0.000000999 -0.000001736 4 8 0.000000953 -0.000001311 -0.000004424 5 7 0.000001313 -0.000003324 0.000001421 6 7 -0.000000893 -0.000002904 -0.000000955 7 7 0.000009424 -0.000000903 -0.000001317 8 7 -0.000002455 -0.000004887 0.000005251 9 7 0.000002494 -0.000004023 -0.000001629 10 6 -0.000003154 0.000004347 -0.000004449 11 6 0.000003652 -0.000003279 0.000004927 12 6 -0.000000033 0.000001991 0.000003991 13 6 -0.000004230 -0.000001518 0.000000249 14 6 0.000001305 0.000004988 -0.000003258 15 6 -0.000004784 0.000001084 -0.000000029 16 6 0.000000917 -0.000000440 0.000002193 17 6 0.000003896 -0.000002484 -0.000000063 18 6 0.000004652 0.000003857 -0.000001050 19 6 -0.000004362 -0.000003099 0.000000137 20 6 -0.000000329 -0.000000006 -0.000003044 21 6 -0.000001172 -0.000000065 -0.000001952 22 6 -0.000000661 -0.000000814 0.000002766 23 6 0.000004242 -0.000001164 -0.000004029 24 6 0.000000890 -0.000002378 -0.000000525 25 6 -0.000005091 0.000001043 -0.000001899 26 6 0.000004129 -0.000000151 0.000000208 27 6 -0.000000716 -0.000001821 -0.000001244 28 6 -0.000003826 0.000001673 -0.000000425 29 6 0.000001471 -0.000001122 -0.000000644 30 6 -0.000001862 0.000001626 0.000002882 31 6 -0.000002172 0.000006804 -0.000001617 32 1 0.000001047 -0.000003561 -0.000002001 33 1 0.000000792 0.000001552 -0.000000953 34 1 -0.000000119 -0.000002663 0.000003695 35 1 0.000001010 0.000003028 0.000001660 36 1 0.000000198 0.000001229 0.000000940 37 1 0.000001982 0.000000571 -0.000000019 38 1 0.000001470 -0.000001181 0.000000021 39 1 -0.000000728 -0.000001903 -0.000000883 40 1 -0.000001220 -0.000000640 0.000000022 41 1 -0.000001147 -0.000000476 -0.000000609 42 1 -0.000001015 0.000000622 0.000000166 43 1 -0.000000339 0.000001405 0.000001452 44 1 0.000002090 -0.000000212 0.000003096 45 1 0.000000041 0.000001766 0.000001078 46 1 -0.000000283 0.000000349 0.000000045 47 1 -0.000001352 0.000002226 0.000000743 48 1 -0.000001660 0.000001438 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009424 RMS 0.000002500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005667 RMS 0.000001429 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 1.31D-09 DEPred=-6.78D-10 R=-1.93D+00 Trust test=-1.93D+00 RLast= 3.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00093 0.00200 0.00250 0.00326 Eigenvalues --- 0.00476 0.00586 0.00796 0.01101 0.01366 Eigenvalues --- 0.01513 0.01624 0.01759 0.01830 0.01971 Eigenvalues --- 0.02077 0.02144 0.02156 0.02159 0.02170 Eigenvalues --- 0.02204 0.02217 0.02230 0.02243 0.02246 Eigenvalues --- 0.02270 0.02320 0.02362 0.02434 0.02492 Eigenvalues --- 0.02555 0.02759 0.03364 0.03972 0.04435 Eigenvalues --- 0.04796 0.04897 0.04967 0.05352 0.05406 Eigenvalues --- 0.05585 0.05624 0.05943 0.06556 0.06766 Eigenvalues --- 0.07175 0.07905 0.08416 0.09059 0.11593 Eigenvalues --- 0.12186 0.13618 0.14322 0.14786 0.15061 Eigenvalues --- 0.15620 0.15737 0.15879 0.15949 0.15982 Eigenvalues --- 0.16010 0.16028 0.16126 0.16533 0.17201 Eigenvalues --- 0.17412 0.18661 0.19732 0.20551 0.21791 Eigenvalues --- 0.21851 0.22134 0.22225 0.22498 0.22757 Eigenvalues --- 0.23159 0.23358 0.24259 0.24600 0.24720 Eigenvalues --- 0.24987 0.25206 0.25281 0.26203 0.26503 Eigenvalues --- 0.28579 0.28872 0.29668 0.30016 0.31175 Eigenvalues --- 0.32195 0.32833 0.33695 0.34324 0.34425 Eigenvalues --- 0.34600 0.34646 0.34808 0.35160 0.35400 Eigenvalues --- 0.35479 0.35518 0.35563 0.35602 0.35663 Eigenvalues --- 0.35784 0.35815 0.36041 0.36778 0.36939 Eigenvalues --- 0.37685 0.38760 0.39913 0.40314 0.41530 Eigenvalues --- 0.42279 0.42724 0.43331 0.44527 0.44874 Eigenvalues --- 0.45428 0.46163 0.46767 0.47256 0.48111 Eigenvalues --- 0.48148 0.48548 0.49528 0.49655 0.50528 Eigenvalues --- 0.52068 0.52521 0.53302 0.55982 0.60077 Eigenvalues --- 0.60866 0.65427 1.29484 Eigenvalue 1 is 5.43D-06 Eigenvector: D12 A84 D76 D75 D74 1 0.23866 -0.23370 0.23287 0.21462 0.20023 D13 D15 D9 D73 D51 1 0.19923 0.19440 -0.18936 0.18198 0.18081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-1.04017231D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05933 0.10664 0.01228 0.11498 0.70676 Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65426 R6 1.84123 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55562 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60718 -0.00001 -0.00001 0.00000 -0.00001 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93576 0.00000 0.00002 0.00000 0.00002 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95521 -0.00001 -0.00002 0.00000 -0.00002 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 -0.00001 0.00000 -0.00001 2.78671 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 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0.00001 -0.00001 0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78575 0.00000 -0.00001 0.00000 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00885 0.00000 0.00001 0.00000 0.00001 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90044 0.00000 0.00001 0.00000 0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89704 0.00000 -0.00002 0.00000 -0.00002 1.89703 A21 1.91344 0.00000 0.00001 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0.00000 0.00000 0.00000 3.13882 D105 -0.02204 0.00000 0.00000 0.00001 0.00001 -0.02203 D106 3.10878 0.00000 0.00005 0.00001 0.00005 3.10883 D107 -3.13276 0.00000 -0.00004 0.00001 -0.00003 -3.13279 D108 -0.00194 0.00000 0.00001 0.00001 0.00001 -0.00193 D109 3.13912 0.00000 -0.00001 0.00000 -0.00001 3.13911 D110 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13747 0.00000 -0.00001 0.00000 -0.00001 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00068 0.00000 0.00001 0.00000 0.00001 0.00070 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14026 0.00000 0.00001 0.00000 0.00002 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14114 0.00000 0.00002 0.00000 0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13170 0.00000 0.00003 -0.00001 0.00003 3.13173 D122 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00876 0.00000 0.00002 -0.00001 0.00001 -0.00875 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.691063D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927860 6.677675 2 9 0 -2.006163 10.812570 2.835536 3 9 0 2.413146 9.468266 0.000832 4 8 0 1.073022 8.393401 4.472319 5 7 0 1.116872 11.170573 5.083995 6 7 0 2.152636 10.907520 5.912799 7 7 0 2.697599 12.553245 4.461004 8 7 0 -0.511492 7.358105 6.486384 9 7 0 3.790006 4.281228 11.978024 10 6 0 3.071334 11.761211 5.500750 11 6 0 1.461890 12.147054 4.227208 12 6 0 -0.104902 10.396332 5.145677 13 6 0 -0.064365 9.169095 4.193962 14 6 0 -1.365218 8.319730 4.372533 15 6 0 -1.374036 7.104596 3.433817 16 6 0 -1.499544 7.859484 5.800694 17 6 0 -2.209299 7.235540 8.040783 18 6 0 -0.891022 7.006870 7.765460 19 6 0 2.997899 4.743571 11.268006 20 6 0 0.109591 6.428522 8.681389 21 6 0 -0.108431 6.397884 10.064242 22 6 0 0.832826 5.842934 10.916273 23 6 0 2.017469 5.315520 10.389357 24 6 0 2.251185 5.348302 9.010240 25 6 0 1.300449 5.902083 8.167186 26 6 0 0.063020 9.652213 2.751845 27 6 0 1.188605 9.324915 1.997857 28 6 0 1.314171 9.798879 0.702234 29 6 0 0.354138 10.599511 0.106101 30 6 0 -0.774462 10.932166 0.846912 31 6 0 -0.898442 10.457638 2.141436 32 1 0 4.042969 11.818831 5.970688 33 1 0 0.791133 12.526694 3.469986 34 1 0 0.903498 7.945472 5.320824 35 1 0 -2.219679 8.957478 4.136214 36 1 0 -2.757851 7.021927 8.945986 37 1 0 -1.011580 6.824927 10.485971 38 1 0 0.658227 5.824699 11.985821 39 1 0 3.169810 4.939749 8.604987 40 1 0 1.475186 5.923723 7.098018 41 1 0 1.961664 8.704673 2.431000 42 1 0 0.486793 10.952823 -0.909187 43 1 0 -1.557580 11.555500 0.432307 44 1 0 -0.946558 11.045024 4.901375 45 1 0 -0.209780 10.061743 6.178062 46 1 0 -0.495117 6.482309 3.614966 47 1 0 -2.270861 6.503564 3.600156 48 1 0 -1.365206 7.427052 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904819 0.000000 3 F 8.728031 5.419686 0.000000 4 O 4.648884 4.244151 4.790143 0.000000 5 N 5.472230 3.864853 5.515136 2.844074 0.000000 6 N 5.995002 5.174376 6.090211 3.092142 1.352375 7 N 7.660921 5.272332 5.430575 4.465835 2.190571 8 N 2.553165 5.243669 7.420827 2.763870 4.376434 9 N 9.348775 12.642749 13.124567 8.979286 10.106254 10 C 7.270130 5.812423 5.994990 4.048835 2.083857 11 C 6.606938 3.967996 5.093432 3.781695 1.344112 12 C 4.096457 3.020729 5.802698 2.419224 1.447751 13 C 4.035575 2.883906 4.879540 1.404576 2.488653 14 C 2.848968 2.997903 5.891260 2.441393 3.846330 15 C 3.717678 3.808752 5.631613 2.954250 5.045778 16 C 1.733180 4.215394 7.178839 2.944103 4.280490 17 C 1.717969 6.319098 9.539019 4.984797 5.940580 18 C 2.539573 6.327009 8.790077 4.077341 5.343997 19 C 8.191497 11.531693 12.231676 7.950331 9.115185 20 C 3.986025 7.607252 9.481481 4.743966 6.036795 21 C 4.704241 8.680152 10.819326 6.053719 7.005910 22 C 6.078560 9.902296 11.609794 6.934488 7.904422 23 C 6.760533 10.171893 11.194790 6.736221 7.952332 24 C 6.292497 9.279559 9.908066 5.590476 7.113431 25 C 4.975475 7.966998 8.980262 4.462110 6.107106 26 C 5.265382 2.373806 3.622844 2.358971 2.975726 27 C 6.429426 3.622343 2.346947 2.646515 3.596644 28 C 7.599839 4.074699 1.344996 4.030765 4.595684 29 C 7.843853 3.614724 2.351661 4.944449 5.068265 30 C 6.924244 2.342225 3.608282 4.796051 4.646166 31 C 5.600360 1.354548 4.065422 3.685209 3.637090 32 H 8.071126 6.887215 6.619717 4.774858 3.125461 33 H 6.764431 3.341499 4.901013 4.262422 2.133119 34 H 4.125937 4.781531 5.735874 0.974340 3.240816 35 H 2.849038 2.275680 6.231000 3.357533 4.114444 36 H 2.453814 7.229911 10.617889 6.047332 6.865836 37 H 4.432296 8.684449 11.342580 6.555126 7.252330 38 H 6.777205 10.756651 12.648924 7.951288 8.742077 39 H 7.114946 9.724572 9.752513 5.779548 7.445475 40 H 4.914991 7.361343 7.988342 3.627029 5.631528 41 H 6.571567 4.511157 2.587011 2.248013 3.719237 42 H 8.878018 4.500828 2.596705 5.987898 6.030145 43 H 7.363732 2.555128 4.506593 5.765469 5.379504 44 H 4.130316 2.333344 6.147284 3.360640 2.075296 45 H 3.542440 3.868232 6.737219 2.708967 2.046091 46 H 4.208179 4.652089 5.516874 2.616559 5.170722 47 H 3.467145 4.384318 6.609426 3.938744 5.954787 48 H 4.613259 3.474310 4.914455 3.348695 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474922 6.433499 0.000000 9 N 9.131030 11.230549 7.624183 0.000000 10 C 1.320068 1.359436 5.761550 9.920773 0.000000 11 C 2.203359 1.321601 5.650854 11.285677 2.088323 12 C 2.438496 3.602092 3.345689 9.962218 3.475262 13 C 3.300244 4.376326 2.955470 9.966898 4.273098 14 C 4.630807 5.868301 2.474255 10.036401 5.727099 15 C 5.748478 6.879033 3.182203 10.375077 6.761478 16 C 4.758309 6.437560 1.302996 8.884968 6.017173 17 C 6.085904 8.072822 2.305153 7.760251 7.403955 18 C 5.283113 7.386468 1.379654 6.861986 6.590367 19 C 8.208958 10.364192 6.481938 1.159880 9.083717 20 C 5.648057 7.875384 2.463314 5.387405 6.879386 21 C 6.533278 8.783994 3.726332 4.831212 7.726684 22 C 7.240628 9.496113 4.871022 3.508726 8.328555 23 C 7.164378 9.380438 5.079468 2.595286 8.158189 24 C 6.364650 8.532646 4.247533 3.509183 7.356261 25 C 5.555437 7.741174 2.868488 4.831931 6.676473 26 C 3.991731 4.275303 4.420382 11.307533 4.588497 27 C 4.331370 4.332005 5.187056 11.480846 4.663739 28 C 5.392782 4.860942 6.538105 12.795222 5.473950 29 C 6.086641 5.317336 7.208609 13.880507 6.151011 30 C 5.850788 5.267330 6.681820 13.746673 6.093904 31 C 4.871822 4.764817 5.351207 12.525497 5.361288 32 H 2.099333 2.151402 6.395868 9.641968 1.080850 33 H 3.231524 2.148822 6.124524 12.221607 3.147901 34 H 3.268716 5.018930 1.925027 8.128772 4.392237 35 H 5.106472 6.100382 3.316504 10.930582 6.141473 36 H 6.957797 8.970646 3.347953 7.718751 8.264978 37 H 6.898821 9.103399 4.065841 5.634878 8.117236 38 H 8.059152 10.298313 5.827811 3.491476 9.117094 39 H 6.625467 8.681066 4.887628 3.492231 7.495221 40 H 5.167390 7.238695 2.525556 5.645409 6.259011 41 H 4.124552 4.412938 4.937195 10.679672 4.471818 42 H 7.022576 6.023949 8.283299 14.882931 6.958493 43 H 6.649915 5.944110 7.440717 14.656579 6.867188 44 H 3.262957 3.968443 4.036695 10.874877 4.125000 45 H 2.523234 4.196275 2.737837 9.113299 3.756681 46 H 5.645628 6.911257 3.002054 9.651310 6.643986 47 H 6.656611 7.875614 3.486536 10.576463 7.732668 48 H 6.074303 6.860920 4.184713 11.331269 6.938514 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346461 1.553549 0.000000 14 C 4.760469 2.549201 1.563818 0.000000 15 C 5.839377 3.921312 2.560315 1.535518 0.000000 16 C 5.443272 2.968109 2.521192 1.506491 2.487512 17 C 7.221077 4.775012 4.810136 3.917142 4.683903 18 C 6.669101 4.355422 4.256075 3.668844 4.359585 19 C 10.331686 8.891794 8.888466 8.909167 9.277003 20 C 7.373605 5.318908 5.260988 4.931325 5.495019 21 C 8.342052 6.338760 6.491667 6.137472 6.787027 22 C 9.213102 7.410300 7.553659 7.333925 7.902480 23 C 9.216866 7.603637 7.587292 7.527950 7.942459 24 C 8.350055 6.780015 6.569381 6.589089 6.879193 25 C 7.385740 5.594891 5.321897 5.229741 5.568096 26 C 3.218348 2.512438 1.526215 2.538111 3.003426 27 C 3.606822 3.567893 2.533198 3.629255 3.682245 28 C 4.238065 4.702649 3.806463 4.778923 4.684780 29 C 4.539331 5.064516 4.351074 5.133812 5.125886 30 C 4.231268 4.383470 3.849078 4.427620 4.658525 31 C 3.574317 3.107882 2.562985 3.125112 3.624821 32 H 3.131999 4.461947 5.200773 6.636738 7.616013 33 H 1.080475 2.854691 3.539702 4.812794 5.838528 34 H 4.377338 2.655986 1.924534 2.487248 3.074904 35 H 4.871923 2.749836 2.166448 1.092095 2.154448 36 H 8.144938 5.732983 5.869150 4.953806 5.683818 37 H 8.579930 6.488123 6.780982 6.303461 7.066998 38 H 10.040623 8.262552 8.510005 8.263272 8.882849 39 H 8.603906 7.243263 6.914072 7.064306 7.216239 40 H 6.853581 5.129575 4.619112 4.608364 4.789457 41 H 3.914860 3.808133 2.725531 3.871160 3.833117 42 H 5.362794 6.109105 5.433930 6.185442 6.093704 43 H 4.885530 5.066537 4.698369 5.102214 5.371526 44 H 2.733056 1.090353 2.190390 2.807522 4.226516 45 H 3.308902 1.090307 2.180509 2.762170 4.198939 46 H 6.024454 4.220772 2.782014 2.169585 1.092042 47 H 6.795264 4.715258 3.510881 2.171455 1.092338 48 H 5.800455 4.242324 2.824933 2.174002 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613607 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716917 3.034749 2.503540 3.719554 1.400270 22 C 5.972903 4.411612 3.775450 2.453539 2.420887 23 C 6.316404 5.202677 4.266712 1.435406 2.792119 24 C 5.538518 4.939376 3.764810 2.453730 2.421042 25 C 4.155919 3.756650 2.486863 3.720023 1.399887 26 C 3.866648 6.243125 5.748424 10.258328 6.749359 27 C 4.882131 7.240732 6.554649 10.497520 7.363624 28 C 6.137797 8.534627 7.908689 11.833285 8.745126 29 C 6.585763 8.991479 8.551215 12.879039 9.538999 30 C 5.874273 8.214352 7.955366 12.693645 9.079834 31 C 4.527903 6.848544 6.598295 11.451040 7.747315 32 H 6.813573 8.023883 7.121828 8.900172 7.202415 33 H 5.697566 7.608619 7.193691 11.236367 8.050523 34 H 2.451995 4.194245 3.174512 7.071610 3.771581 35 H 2.120066 4.267415 4.329160 9.789923 5.699099 36 H 3.489656 1.079783 2.208827 6.611455 2.940130 37 H 4.822886 2.753558 2.729252 4.584707 2.161175 38 H 6.859454 5.077056 4.648564 2.675474 3.403656 39 H 6.179949 5.875696 4.633374 2.675764 3.404001 40 H 3.778787 4.023071 2.686564 4.593497 2.150984 41 H 4.903993 7.143176 6.283059 9.739446 6.904955 42 H 7.650934 10.059278 9.629041 13.897644 10.610878 43 H 6.517936 8.773579 8.655025 13.585549 9.854578 44 H 3.355926 5.095347 4.951036 9.787801 6.059377 45 H 2.579892 3.931314 3.509440 8.029925 4.423679 46 H 2.771803 4.805583 4.202202 8.590308 5.102666 47 H 2.697373 4.500972 4.416677 9.468545 5.611694 48 H 3.440365 5.716431 5.412410 10.249495 6.538379 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789325 2.426802 1.399165 0.000000 25 C 2.414453 2.789203 2.407534 1.386114 0.000000 26 C 8.005699 9.042185 8.997688 7.904380 6.702285 27 C 8.678501 9.580654 9.336999 8.131177 7.056126 28 C 10.061698 10.963932 10.697453 9.471462 8.420850 29 C 10.818143 11.820067 11.680436 10.509885 9.377762 30 C 10.293808 11.396302 11.419276 10.342824 9.121042 31 C 8.937370 10.064321 10.147518 9.121729 7.867520 32 H 7.961028 8.394950 8.119134 7.370014 6.881419 33 H 9.047416 10.006077 10.068894 9.184524 8.136864 34 H 5.091075 5.977852 5.817870 4.708858 3.526299 35 H 6.793409 8.061475 8.385648 7.534647 6.162425 36 H 2.942678 4.262044 5.272460 5.281628 4.281399 37 H 1.084389 2.133378 3.385673 3.873479 3.402041 38 H 2.146804 1.083858 2.157661 3.408600 3.873036 39 H 3.873299 3.408707 2.157098 1.083981 2.147619 40 H 3.395755 3.872754 3.390707 2.142399 1.083569 41 H 8.238505 9.025724 8.650141 7.391580 6.418376 42 H 11.896130 12.886901 12.719248 11.529040 10.418856 43 H 11.021579 12.176247 12.282556 11.252419 9.997890 44 H 6.996682 8.149046 8.469393 7.717576 6.493412 45 H 5.341959 6.429310 6.724751 6.024459 4.851822 46 H 6.461409 7.448578 7.318938 6.159312 4.927821 47 H 6.817014 7.974640 8.117542 7.145106 5.828705 48 H 7.844022 8.946155 8.937932 7.824553 6.542487 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390395 0.000000 31 C 1.394890 2.378958 2.720463 2.394091 1.384319 32 H 5.558343 5.490937 6.267627 7.034742 7.088504 33 H 3.050986 3.546341 3.921096 3.901374 3.445885 34 H 3.196720 3.609191 4.993510 5.876993 5.634872 35 H 2.758596 4.040295 4.998828 5.055949 4.099702 36 H 7.296788 8.315934 9.604805 10.031308 9.209713 37 H 8.304518 9.118050 10.486898 11.128988 10.480320 38 H 10.013513 10.596803 11.980973 12.806992 12.337508 39 H 8.131343 8.173679 9.460870 10.592072 10.566649 40 H 5.897887 6.136928 7.479894 8.485673 8.319961 41 H 2.146071 1.081635 2.145965 3.402896 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753117 3.993509 4.929155 4.988482 4.059684 45 H 3.461373 4.469061 5.690010 6.121757 5.431175 46 H 3.332385 3.678365 4.770447 5.475831 5.247989 47 H 4.010065 4.742920 5.666525 5.989643 5.425134 48 H 2.668692 3.205903 3.956521 4.270600 3.875142 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983404 4.162813 0.000000 34 H 4.434690 5.028071 4.942248 0.000000 35 H 2.824056 7.125545 4.716795 3.490229 0.000000 36 H 7.846236 8.838203 8.537232 5.234522 5.212475 37 H 9.101684 8.418748 9.218675 5.621556 6.806371 38 H 10.990872 9.141549 10.837612 6.998573 8.928212 39 H 9.422063 7.417797 9.465098 4.995625 8.072092 40 H 7.124479 6.528145 7.565036 2.751857 5.623876 41 H 3.367037 5.153561 4.130069 3.169730 4.522754 42 H 3.386796 7.792883 4.663352 6.930429 6.063207 43 H 2.135623 7.880936 3.960702 6.556432 4.572420 44 H 2.822163 5.161161 2.695142 3.633988 2.562062 45 H 4.114042 4.606108 3.796246 2.540245 3.070544 46 H 4.258779 7.390677 6.181427 2.647059 3.061418 47 H 4.432392 8.586963 6.758021 3.887976 2.512304 48 H 3.076400 7.832978 5.641095 3.742190 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726895 2.457287 0.000000 39 H 6.291972 4.957420 4.303629 0.000000 40 H 4.747593 4.298185 4.956596 2.472026 0.000000 41 H 8.218912 8.789550 10.064185 7.331602 5.454485 42 H 11.095229 12.212055 13.878339 11.570443 9.507056 43 H 9.719910 11.124414 13.085700 11.528620 9.238305 44 H 5.985396 7.000083 8.945194 8.242306 6.076003 45 H 4.836792 5.447746 7.241273 6.598971 4.561649 46 H 5.816436 6.898900 8.475486 6.380555 4.040515 47 H 5.392936 7.007390 8.908411 7.556107 5.157919 48 H 6.714249 8.125771 9.936630 8.085536 5.700072 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476355 5.985452 4.539439 0.000000 45 H 4.538423 7.176931 6.087822 1.771895 0.000000 46 H 3.518018 6.435652 6.082386 4.762039 4.411714 47 H 4.911831 6.909033 6.005505 4.906303 4.853277 48 H 3.563993 5.171781 4.573256 4.423878 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729698 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4664340830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4239773572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000003 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2594 2520. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3664 3514. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000105 0.000001612 0.000001450 2 9 0.000000106 0.000001190 0.000001131 3 9 -0.000001699 -0.000000619 -0.000000681 4 8 -0.000000772 -0.000000567 0.000000934 5 7 0.000001927 -0.000000113 -0.000000476 6 7 0.000001946 -0.000001288 0.000000067 7 7 0.000001067 -0.000000671 -0.000000388 8 7 0.000000215 0.000001649 -0.000000740 9 7 0.000000646 -0.000003064 -0.000002678 10 6 0.000002175 -0.000002820 -0.000000425 11 6 0.000001873 -0.000000432 -0.000001060 12 6 0.000001099 0.000000381 0.000000599 13 6 0.000000464 0.000000977 -0.000000036 14 6 -0.000001256 0.000001157 0.000000648 15 6 -0.000001614 0.000001018 0.000000424 16 6 -0.000000358 0.000001474 0.000000358 17 6 -0.000000318 0.000001907 0.000000769 18 6 -0.000000353 -0.000000143 0.000000276 19 6 -0.000001139 -0.000002575 0.000000278 20 6 -0.000000440 -0.000000337 0.000000409 21 6 0.000000484 -0.000000026 -0.000000092 22 6 0.000000189 -0.000001070 0.000000089 23 6 0.000000433 -0.000001847 -0.000001866 24 6 -0.000000699 -0.000001492 -0.000002166 25 6 0.000000351 -0.000001554 -0.000000978 26 6 -0.000001277 0.000001654 0.000000064 27 6 -0.000001207 0.000000048 -0.000000607 28 6 -0.000000443 -0.000000283 -0.000000028 29 6 -0.000001757 0.000000966 0.000000553 30 6 -0.000000053 0.000001408 0.000000293 31 6 0.000000789 0.000000718 0.000001098 32 1 0.000002411 -0.000002402 -0.000000874 33 1 0.000001974 -0.000000262 0.000000719 34 1 0.000000205 -0.000000842 -0.000000279 35 1 -0.000000482 0.000001798 0.000001055 36 1 0.000000655 0.000001557 0.000001172 37 1 0.000000962 0.000000096 0.000000304 38 1 0.000000893 -0.000001006 -0.000000547 39 1 -0.000001012 -0.000002306 -0.000001694 40 1 -0.000001031 -0.000000916 -0.000000796 41 1 -0.000001094 -0.000000779 -0.000000689 42 1 -0.000000946 0.000000770 0.000000185 43 1 -0.000000096 0.000001957 0.000001236 44 1 0.000001930 0.000000518 0.000001151 45 1 0.000001199 0.000000277 0.000000480 46 1 -0.000002144 0.000000649 -0.000000009 47 1 -0.000001917 0.000002043 0.000000723 48 1 -0.000001992 0.000001591 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002140 RMS 0.000000326 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -1.74D-09 DEPred=-1.69D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00145 0.00314 0.00346 0.00408 Eigenvalues --- 0.00735 0.00754 0.00897 0.01099 0.01363 Eigenvalues --- 0.01486 0.01697 0.01813 0.01875 0.02011 Eigenvalues --- 0.02117 0.02146 0.02149 0.02161 0.02204 Eigenvalues --- 0.02206 0.02228 0.02236 0.02243 0.02273 Eigenvalues --- 0.02293 0.02350 0.02441 0.02459 0.02486 Eigenvalues --- 0.02723 0.03068 0.03411 0.04116 0.04344 Eigenvalues --- 0.04490 0.04847 0.04981 0.05352 0.05413 Eigenvalues --- 0.05555 0.05656 0.05957 0.06611 0.06776 Eigenvalues --- 0.07263 0.08129 0.08677 0.09175 0.11601 Eigenvalues --- 0.12848 0.13921 0.14159 0.14811 0.15060 Eigenvalues --- 0.15638 0.15740 0.15913 0.15949 0.15982 Eigenvalues --- 0.16005 0.16032 0.16073 0.16896 0.17273 Eigenvalues --- 0.18247 0.18992 0.20066 0.20345 0.21842 Eigenvalues --- 0.21922 0.22043 0.22282 0.22542 0.22633 Eigenvalues --- 0.22943 0.23296 0.24267 0.24424 0.24708 Eigenvalues --- 0.24853 0.25273 0.25563 0.25897 0.27100 Eigenvalues --- 0.28205 0.28484 0.29408 0.29806 0.30736 Eigenvalues --- 0.31950 0.32854 0.34139 0.34270 0.34419 Eigenvalues --- 0.34583 0.34706 0.34886 0.35355 0.35477 Eigenvalues --- 0.35512 0.35515 0.35567 0.35685 0.35714 Eigenvalues --- 0.35913 0.36012 0.36272 0.36433 0.36717 Eigenvalues --- 0.37883 0.39130 0.40295 0.40597 0.42008 Eigenvalues --- 0.42639 0.42966 0.43789 0.44143 0.45224 Eigenvalues --- 0.45396 0.45975 0.46624 0.47210 0.48056 Eigenvalues --- 0.48350 0.48922 0.49380 0.50165 0.50730 Eigenvalues --- 0.52234 0.52828 0.53339 0.56154 0.60229 Eigenvalues --- 0.61886 0.65839 1.29704 Eigenvalue 1 is 3.75D-05 Eigenvector: D75 D52 A84 D76 D48 1 -0.23646 0.23498 -0.21687 -0.21030 0.20437 D50 D73 D33 D107 D36 1 0.19624 -0.16504 -0.16149 -0.16064 -0.15740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-6.19069889D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27192 0.03166 0.02987 -0.00663 0.67318 Iteration 1 RMS(Cart)= 0.00005668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49747 R13 2.46230 0.00000 0.00000 0.00001 0.00001 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86041 0.00000 0.00000 -0.00001 -0.00001 1.86040 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 -0.00001 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91495 0.00000 0.00000 -0.00001 -0.00001 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 0.00000 2.10965 A44 2.24737 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09955 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09930 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 0.00002 0.00006 0.00007 3.14162 A85 3.14182 0.00000 -0.00001 0.00003 0.00002 3.14185 D1 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D2 3.12756 0.00000 0.00001 -0.00001 0.00000 3.12756 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11316 0.00000 0.00000 0.00001 0.00001 -3.11315 D5 1.26607 0.00000 0.00001 -0.00001 0.00000 1.26608 D6 -0.84724 0.00000 0.00001 0.00000 0.00002 -0.84722 D7 -2.94836 0.00000 0.00001 0.00000 0.00001 -2.94835 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08675 0.00000 0.00001 -0.00001 0.00001 3.08676 D10 -0.00600 0.00000 0.00000 -0.00001 -0.00001 -0.00601 D11 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D12 -3.08139 0.00000 -0.00002 0.00000 -0.00002 -3.08141 D13 0.06785 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -3.11610 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00001 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13164 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00001 0.00001 -0.00394 D96 3.14084 0.00000 0.00000 0.00001 0.00001 3.14086 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00001 0.00001 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00338 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10973 0.00000 0.00001 0.00001 0.00001 -3.10971 D102 0.02731 0.00000 0.00001 0.00001 0.00001 0.02732 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13882 0.00000 0.00000 -0.00001 -0.00001 3.13882 D105 -0.02203 0.00000 -0.00001 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 -0.00001 -0.00001 -0.00002 3.10881 D107 -3.13279 0.00000 -0.00001 0.00002 0.00002 -3.13277 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13747 D113 -3.14039 0.00000 0.00000 0.00001 0.00000 -3.14038 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D118 3.14115 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 -0.00002 -0.00001 3.13172 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00875 0.00000 0.00000 -0.00001 -0.00001 -0.00876 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.626563D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992931 7.927842 6.677653 2 9 0 -2.006174 10.812533 2.835563 3 9 0 2.413160 9.468387 0.000824 4 8 0 1.073008 8.393322 4.472288 5 7 0 1.116914 11.170503 5.083996 6 7 0 2.152696 10.907424 5.912765 7 7 0 2.697618 12.553203 4.461016 8 7 0 -0.511510 7.358107 6.486381 9 7 0 3.790064 4.281335 11.977997 10 6 0 3.071383 11.761130 5.500721 11 6 0 1.461906 12.147013 4.227229 12 6 0 -0.104861 10.396265 5.145690 13 6 0 -0.064359 9.169047 4.193945 14 6 0 -1.365230 8.319711 4.372517 15 6 0 -1.374064 7.104573 3.433805 16 6 0 -1.499566 7.859471 5.800680 17 6 0 -2.209326 7.235529 8.040767 18 6 0 -0.891047 7.006865 7.765453 19 6 0 2.997908 4.743686 11.268039 20 6 0 0.109573 6.428534 8.681390 21 6 0 -0.108461 6.397887 10.064243 22 6 0 0.832809 5.842973 10.916283 23 6 0 2.017472 5.315596 10.389379 24 6 0 2.251193 5.348370 9.010262 25 6 0 1.300448 5.902120 8.167199 26 6 0 0.063018 9.652199 2.751833 27 6 0 1.188615 9.324949 1.997840 28 6 0 1.314177 9.798955 0.702232 29 6 0 0.354132 10.599591 0.106122 30 6 0 -0.774475 10.932205 0.846940 31 6 0 -0.898453 10.457630 2.141448 32 1 0 4.043029 11.818737 5.970637 33 1 0 0.791127 12.526675 3.470036 34 1 0 0.903467 7.945383 5.320782 35 1 0 -2.219677 8.957477 4.136191 36 1 0 -2.757889 7.021910 8.945963 37 1 0 -1.011631 6.824894 10.485964 38 1 0 0.658201 5.824734 11.985828 39 1 0 3.169828 4.939836 8.605015 40 1 0 1.475187 5.923746 7.098031 41 1 0 1.961686 8.704711 2.430966 42 1 0 0.486786 10.952942 -0.909152 43 1 0 -1.557597 11.555545 0.432354 44 1 0 -0.946523 11.044963 4.901425 45 1 0 -0.209712 10.061649 6.178069 46 1 0 -0.495145 6.482281 3.614948 47 1 0 -2.270890 6.503546 3.600156 48 1 0 -1.365245 7.427025 2.390246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904772 0.000000 3 F 8.728067 5.419685 0.000000 4 O 4.648889 4.244150 4.790173 0.000000 5 N 5.472241 3.864877 5.515078 2.844090 0.000000 6 N 5.995035 5.174396 6.090133 3.092153 1.352373 7 N 7.660927 5.272351 5.430499 4.465881 2.190568 8 N 2.553161 5.243620 7.420878 2.763863 4.376393 9 N 9.348780 12.642667 13.124559 8.979226 10.106118 10 C 7.270156 5.812442 5.994898 4.048865 2.083854 11 C 6.606933 3.968015 5.093370 3.781731 1.344114 12 C 4.096458 3.020754 5.802674 2.419220 1.447752 13 C 4.035583 2.883902 4.879545 1.404573 2.488660 14 C 2.848970 2.997866 5.891297 2.441388 3.846331 15 C 3.717668 3.808730 5.631699 2.954231 5.045780 16 C 1.733175 4.215346 7.178883 2.944106 4.280484 17 C 1.717968 6.319049 9.539063 4.984802 5.940573 18 C 2.539572 6.326961 8.790127 4.077341 5.343969 19 C 8.191498 11.531626 12.231715 7.950303 9.115070 20 C 3.986027 7.607202 9.481531 4.743958 6.036742 21 C 4.704245 8.680106 10.819378 6.053726 7.005875 22 C 6.078564 9.902241 11.609839 6.934482 7.904357 23 C 6.760539 10.171833 11.194834 6.736199 7.952235 24 C 6.292502 9.279502 9.908115 5.590444 7.113325 25 C 4.975480 7.966947 8.980315 4.462083 6.107020 26 C 5.265387 2.373803 3.622845 2.358985 2.975723 27 C 6.429455 3.622342 2.346946 2.646543 3.596606 28 C 7.599863 4.074699 1.344995 4.030793 4.595641 29 C 7.843857 3.614725 2.351661 4.944472 5.068235 30 C 6.924230 2.342226 3.608281 4.796067 4.646158 31 C 5.600342 1.354547 4.065421 3.685219 3.637098 32 H 8.071163 6.887234 6.619614 4.774886 3.125458 33 H 6.764404 3.341516 4.900974 4.262460 2.133121 34 H 4.125934 4.781514 5.735910 0.974338 3.240838 35 H 2.849053 2.275621 6.231008 3.357529 4.114445 36 H 2.453810 7.229860 10.617933 6.047339 6.865837 37 H 4.432299 8.684412 11.342636 6.555149 7.252329 38 H 6.777208 10.756598 12.648969 7.951289 8.742023 39 H 7.114949 9.724513 9.752560 5.779503 7.445351 40 H 4.914997 7.361301 7.988405 3.626994 5.631444 41 H 6.571614 4.511156 2.587010 2.248045 3.719185 42 H 8.878022 4.500828 2.596705 5.987922 6.030110 43 H 7.363707 2.555133 4.506591 5.765484 5.379502 44 H 4.130281 2.333381 6.147271 3.360634 2.075299 45 H 3.542460 3.868262 6.737193 2.708943 2.046092 46 H 4.208176 4.652067 5.516970 2.616527 5.170712 47 H 3.467125 4.384296 6.609523 3.938721 5.954788 48 H 4.613246 3.474301 4.914554 3.348687 5.237465 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474895 6.433478 0.000000 9 N 9.130886 11.230417 7.624167 0.000000 10 C 1.320068 1.359436 5.761533 9.920632 0.000000 11 C 2.203362 1.321602 5.650820 11.285550 2.088326 12 C 2.438494 3.602090 3.345627 9.962090 3.475260 13 C 3.300247 4.376341 2.955455 9.966834 4.273106 14 C 4.630813 5.868307 2.474256 10.036377 5.727106 15 C 5.748474 6.879050 3.182216 10.375072 6.761484 16 C 4.758319 6.437560 1.302999 8.884959 6.017183 17 C 6.085922 8.072818 2.305151 7.760266 7.403971 18 C 5.283104 7.386453 1.379653 6.861985 6.590364 19 C 8.208837 10.364087 6.481934 1.159879 9.083605 20 C 5.648017 7.875348 2.463313 5.387402 6.879357 21 C 6.533264 8.783972 3.726335 4.831226 7.726676 22 C 7.240577 9.496061 4.871022 3.508747 8.328511 23 C 7.164280 9.380354 5.079469 2.595281 8.158101 24 C 6.364533 8.532559 4.247534 3.509151 7.356160 25 C 5.555346 7.741110 2.868491 4.831906 6.676400 26 C 3.991721 4.275306 4.420383 11.307482 4.588489 27 C 4.331319 4.331969 5.187089 11.480815 4.663687 28 C 5.392724 4.860889 6.538139 12.795196 5.473884 29 C 6.086600 5.317295 7.208624 13.880468 6.150961 30 C 5.850771 5.267315 6.681813 13.746618 6.093883 31 C 4.871823 4.764824 5.351188 12.525435 5.361289 32 H 2.099333 2.151402 6.395861 9.641825 1.080850 33 H 3.231527 2.148826 6.124483 12.221483 3.147905 34 H 3.268747 5.018982 1.925013 8.128727 4.392285 35 H 5.106482 6.100372 3.316506 10.930564 6.141476 36 H 6.957826 8.970647 3.347952 7.718787 8.265005 37 H 6.898852 9.103408 4.065845 5.634903 8.117270 38 H 8.059116 10.298268 5.827811 3.491519 9.117064 39 H 6.625321 8.680960 4.887627 3.492180 7.495091 40 H 5.167293 7.238638 2.525564 5.645373 6.258937 41 H 4.124482 4.412889 4.937249 10.679654 4.471747 42 H 7.022527 6.023896 8.283317 14.882897 6.958433 43 H 6.649906 5.944097 7.440701 14.656517 6.867173 44 H 3.262956 3.968439 4.036611 10.874732 4.124999 45 H 2.523231 4.196270 2.737750 9.113144 3.756676 46 H 5.645610 6.911270 3.002077 9.651309 6.643983 47 H 6.656607 7.875627 3.486544 10.576465 7.732672 48 H 6.074309 6.860951 4.184726 11.331264 6.938529 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346472 1.553552 0.000000 14 C 4.760467 2.549197 1.563817 0.000000 15 C 5.839388 3.921309 2.560311 1.535519 0.000000 16 C 5.443261 2.968087 2.521191 1.506491 2.487512 17 C 7.221060 4.774987 4.810138 3.917144 4.683900 18 C 6.669074 4.355374 4.256068 3.668846 4.359590 19 C 10.331581 8.891681 8.888425 8.909161 9.277023 20 C 7.373558 5.318839 5.260972 4.931326 5.495030 21 C 8.342017 6.338707 6.491662 6.137477 6.787037 22 C 9.213041 7.410225 7.553642 7.333927 7.902493 23 C 9.216779 7.603537 7.587260 7.527949 7.942479 24 C 8.349966 6.779908 6.569343 6.589087 6.879216 25 C 7.385671 5.594797 5.321866 5.229742 5.568117 26 C 3.218350 2.512442 1.526220 2.538116 3.003446 27 C 3.606787 3.567879 2.533205 3.629286 3.682308 28 C 4.238019 4.702634 3.806469 4.778952 4.684851 29 C 4.539295 5.064509 4.351078 5.133827 5.125942 30 C 4.231253 4.383476 3.849082 4.427619 4.658556 31 C 3.574324 3.107897 2.562987 3.125100 3.624829 32 H 3.132002 4.461945 5.200782 6.636749 7.616020 33 H 1.080475 2.854690 3.539713 4.812784 5.838540 34 H 4.377375 2.655976 1.924526 2.487230 3.074864 35 H 4.871907 2.749844 2.166447 1.092097 2.154451 36 H 8.144925 5.732966 5.869154 4.953806 5.683809 37 H 8.579924 6.488100 6.780994 6.303471 7.067002 38 H 10.040569 8.262485 8.509992 8.263274 8.882860 39 H 8.603803 7.243144 6.914024 7.064301 7.216264 40 H 6.853520 5.129485 4.619080 4.608367 4.789482 41 H 3.914816 3.808109 2.725538 3.871203 3.833191 42 H 5.362749 6.109096 5.433934 6.185458 6.093766 43 H 4.885520 5.066548 4.698372 5.102207 5.371550 44 H 2.733054 1.090353 2.190389 2.807501 4.226509 45 H 3.308902 1.090307 2.180508 2.762171 4.198929 46 H 6.024461 4.220753 2.782000 2.169586 1.092043 47 H 6.795271 4.715254 3.510877 2.171455 1.092338 48 H 5.800481 4.242337 2.824938 2.174002 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226560 1.365997 0.000000 19 C 7.734818 6.613611 5.702110 0.000000 20 C 3.596582 2.537505 1.474668 4.227523 0.000000 21 C 4.716925 3.034754 2.503544 3.719548 1.400272 22 C 5.972908 4.411620 3.775454 2.453532 2.420888 23 C 6.316409 5.202687 4.266716 1.435402 2.792121 24 C 5.538524 4.939385 3.764814 2.453728 2.421043 25 C 4.155925 3.756658 2.486868 3.720020 1.399889 26 C 3.866653 6.243130 5.748427 10.258305 6.749357 27 C 4.882165 7.240764 6.554683 10.497528 7.363654 28 C 6.137827 8.534655 7.908722 11.833299 8.745157 29 C 6.585775 8.991486 8.551228 12.879035 9.539011 30 C 5.874265 8.214339 7.955357 12.693618 9.079823 31 C 4.527885 6.848525 6.598278 11.451002 7.747294 32 H 6.813592 8.023913 7.121838 8.900061 7.202398 33 H 5.697540 7.608583 7.193651 11.236265 8.050468 34 H 2.451990 4.194246 3.174510 7.071592 3.771576 35 H 2.120071 4.267427 4.329167 9.789918 5.699104 36 H 3.489655 1.079783 2.208830 6.611471 2.940141 37 H 4.822895 2.753558 2.729255 4.584700 2.161176 38 H 6.859459 5.077062 4.648567 2.675466 3.403657 39 H 6.179952 5.875703 4.633376 2.675766 3.404000 40 H 3.778797 4.023079 2.686570 4.593494 2.150986 41 H 4.904046 7.143228 6.283113 9.739472 6.905005 42 H 7.650948 10.059287 9.629056 13.897646 10.610893 43 H 6.517918 8.773554 8.655006 13.585512 9.854557 44 H 3.355872 5.095286 4.950957 9.787666 6.059281 45 H 2.579871 3.931292 3.509375 8.029779 4.423582 46 H 2.771810 4.805588 4.202215 8.590339 5.102686 47 H 2.697365 4.500958 4.416673 9.468568 5.611700 48 H 3.440364 5.716427 5.412416 10.249518 6.538391 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399708 0.000000 24 C 2.789324 2.426800 1.399165 0.000000 25 C 2.414454 2.789202 2.407534 1.386114 0.000000 26 C 8.005704 9.042180 8.997673 7.904365 6.702276 27 C 8.678535 9.580677 9.337015 8.131194 7.056150 28 C 10.061731 10.963957 10.697475 9.471488 8.420882 29 C 10.818155 11.820072 11.680440 10.509894 9.377777 30 C 10.293799 11.396284 11.419256 10.342809 9.121033 31 C 8.937354 10.064296 10.147488 9.121700 7.867497 32 H 7.961036 8.394919 8.119052 7.369915 6.881351 33 H 9.047368 10.006008 10.068808 9.184441 8.136797 34 H 5.091088 5.977855 5.817858 4.708833 3.526274 35 H 6.793419 8.061480 8.385648 7.534647 6.162427 36 H 2.942690 4.262061 5.272479 5.281645 4.281413 37 H 1.084388 2.133378 3.385672 3.873478 3.402042 38 H 2.146803 1.083858 2.157659 3.408598 3.873035 39 H 3.873298 3.408705 2.157098 1.083981 2.147616 40 H 3.395757 3.872753 3.390707 2.142398 1.083568 41 H 8.238560 9.025769 8.650176 7.391615 6.418420 42 H 11.896145 12.886909 12.719256 11.529057 10.418877 43 H 11.021558 12.176218 12.282526 11.252396 9.997873 44 H 6.996597 8.148941 8.469272 7.717455 6.493304 45 H 5.341887 6.429210 6.724619 6.024315 4.851690 46 H 6.461428 7.448601 7.318970 6.159346 4.927852 47 H 6.817015 7.974649 8.117563 7.145133 5.828726 48 H 7.844033 8.946170 8.937955 7.824579 6.542510 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378958 2.720465 2.394091 1.384320 32 H 5.558333 5.490881 6.267555 7.034687 7.088480 33 H 3.050995 3.546323 3.921068 3.901350 3.445878 34 H 3.196728 3.609218 4.993537 5.877011 5.634878 35 H 2.758583 4.040301 4.998828 5.055935 4.099674 36 H 7.296792 8.315966 9.604832 10.031313 9.209696 37 H 8.304534 9.118092 10.486936 11.129005 10.480316 38 H 10.013511 10.596828 11.980997 12.806995 12.337490 39 H 8.131320 8.173689 9.460892 10.592080 10.566633 40 H 5.897882 6.136958 7.479935 8.485698 8.319962 41 H 2.146073 1.081634 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162191 43 H 3.410148 3.868848 3.377207 2.162171 1.083382 44 H 2.753127 3.993503 4.929150 4.988485 4.059699 45 H 3.461376 4.469045 5.689995 6.121751 5.431184 46 H 3.332400 3.678430 4.770523 5.475890 5.248020 47 H 4.010087 4.742985 5.666603 5.989707 5.425170 48 H 2.668723 3.205979 3.956609 4.270674 3.875189 31 32 33 34 35 31 C 0.000000 32 H 6.397933 0.000000 33 H 2.983416 4.162817 0.000000 34 H 4.434689 5.028124 4.942278 0.000000 35 H 2.824020 7.125552 4.716765 3.490218 0.000000 36 H 7.846215 8.838246 8.537196 5.234526 5.212485 37 H 9.101677 8.418802 9.218648 5.621583 6.806387 38 H 10.990847 9.141534 10.837546 6.998582 8.928218 39 H 9.422031 7.417661 9.465007 4.995587 8.072087 40 H 7.124464 6.528074 7.564982 2.751817 5.623881 41 H 3.367037 5.153486 4.130046 3.169769 4.522773 42 H 3.386795 7.792816 4.663320 6.930448 6.063193 43 H 2.135624 7.880918 3.960696 6.556435 4.572386 44 H 2.822188 5.161159 2.695138 3.633968 2.562051 45 H 4.114058 4.606104 3.796245 2.540215 3.070574 46 H 4.258786 7.390673 6.181439 2.647008 3.061421 47 H 4.432403 8.586968 6.758029 3.887929 2.512317 48 H 3.076421 7.832992 5.641127 3.742163 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726911 2.457286 0.000000 39 H 6.291987 4.957419 4.303627 0.000000 40 H 4.747604 4.298187 4.956595 2.472021 0.000000 41 H 8.218965 8.789613 10.064230 7.331628 5.454534 42 H 11.095234 12.212072 13.878344 11.570460 9.507089 43 H 9.719881 11.124397 13.085669 11.528597 9.238300 44 H 5.985340 7.000021 8.945094 8.242178 6.075905 45 H 4.836781 5.447716 7.241187 6.598812 4.561519 46 H 5.816435 6.898912 8.475507 6.380591 4.040549 47 H 5.392914 7.007378 8.908416 7.556138 5.157945 48 H 6.714238 8.125776 9.936643 8.085564 5.700100 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518387 0.000000 44 H 4.476340 5.985453 4.539460 0.000000 45 H 4.538395 7.176923 6.087838 1.771897 0.000000 46 H 3.518100 6.435719 6.082410 4.762019 4.411681 47 H 4.911907 6.909107 6.005535 4.906294 4.853266 48 H 3.564072 5.171860 4.573294 4.423892 4.756480 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774686 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729705 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4686440586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4261872939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000050 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000001705 0.000001448 0.000001361 2 9 -0.000000352 0.000001684 0.000000552 3 9 -0.000000853 -0.000000856 -0.000001256 4 8 0.000001167 -0.000000443 -0.000003383 5 7 -0.000001761 -0.000001147 -0.000002322 6 7 0.000003021 -0.000000708 -0.000000416 7 7 0.000001680 -0.000001408 -0.000002342 8 7 -0.000002281 0.000000405 -0.000003310 9 7 0.000000091 -0.000002150 0.000000545 10 6 0.000001891 -0.000001540 0.000000118 11 6 0.000003102 -0.000000715 0.000002373 12 6 0.000001429 -0.000000155 -0.000000690 13 6 -0.000001214 0.000003454 0.000001096 14 6 -0.000001902 0.000001374 -0.000000266 15 6 -0.000001802 0.000000904 0.000000927 16 6 0.000003855 0.000001010 0.000002411 17 6 -0.000000648 0.000001329 0.000000630 18 6 0.000001103 0.000000764 0.000000947 19 6 0.000003503 -0.000006228 -0.000003852 20 6 -0.000000802 -0.000001350 0.000001143 21 6 0.000000970 0.000000652 -0.000001904 22 6 -0.000001624 -0.000000740 -0.000000160 23 6 -0.000002741 0.000000075 -0.000000670 24 6 0.000000157 -0.000001633 -0.000002886 25 6 -0.000001668 -0.000001054 -0.000000442 26 6 0.000000824 0.000000777 0.000001683 27 6 -0.000002935 -0.000000416 0.000000679 28 6 -0.000001534 0.000000221 0.000000507 29 6 -0.000001022 0.000000725 0.000000723 30 6 -0.000000459 0.000001053 0.000000745 31 6 0.000001372 0.000001358 0.000001491 32 1 0.000002392 -0.000002356 -0.000000948 33 1 0.000002469 -0.000000269 0.000000997 34 1 0.000000626 -0.000001125 0.000001704 35 1 0.000000049 0.000000305 0.000001879 36 1 0.000000949 0.000001662 0.000001614 37 1 0.000000881 0.000000560 0.000000410 38 1 0.000000916 -0.000000864 -0.000000362 39 1 -0.000000638 -0.000002385 -0.000001462 40 1 -0.000000724 -0.000000376 -0.000000875 41 1 -0.000000824 -0.000001305 -0.000000244 42 1 -0.000000911 0.000000730 -0.000000097 43 1 -0.000000390 0.000001962 0.000001379 44 1 0.000001666 0.000001441 0.000001176 45 1 0.000001057 0.000000685 0.000000009 46 1 -0.000002662 0.000000976 -0.000000219 47 1 -0.000002044 0.000001960 0.000000600 48 1 -0.000001674 0.000001708 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004533 RMS 0.000000790 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= 4.34D-10 DEPred=-1.63D-10 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00017 0.00152 0.00296 0.00333 0.00476 Eigenvalues --- 0.00642 0.00817 0.00898 0.01098 0.01430 Eigenvalues --- 0.01635 0.01747 0.01837 0.01952 0.02023 Eigenvalues --- 0.02102 0.02147 0.02151 0.02160 0.02195 Eigenvalues --- 0.02218 0.02225 0.02241 0.02247 0.02271 Eigenvalues --- 0.02292 0.02307 0.02450 0.02456 0.02524 Eigenvalues --- 0.02604 0.03051 0.03492 0.04143 0.04421 Eigenvalues --- 0.04838 0.04933 0.05334 0.05434 0.05487 Eigenvalues --- 0.05617 0.05741 0.05927 0.06594 0.07033 Eigenvalues --- 0.07360 0.08291 0.08622 0.09144 0.11573 Eigenvalues --- 0.13047 0.14061 0.14247 0.14909 0.15157 Eigenvalues --- 0.15612 0.15740 0.15922 0.15958 0.15994 Eigenvalues --- 0.16006 0.16045 0.16116 0.17007 0.17254 Eigenvalues --- 0.18106 0.18460 0.20058 0.20501 0.21754 Eigenvalues --- 0.21915 0.22097 0.22453 0.22529 0.22969 Eigenvalues --- 0.23269 0.23587 0.24383 0.24474 0.24639 Eigenvalues --- 0.24861 0.25370 0.25547 0.25715 0.27317 Eigenvalues --- 0.28227 0.28808 0.29217 0.29946 0.31391 Eigenvalues --- 0.32558 0.32756 0.34129 0.34328 0.34413 Eigenvalues --- 0.34626 0.34840 0.34880 0.35331 0.35488 Eigenvalues --- 0.35505 0.35513 0.35569 0.35659 0.35694 Eigenvalues --- 0.35957 0.36103 0.36361 0.36504 0.36756 Eigenvalues --- 0.38195 0.39217 0.40196 0.40839 0.42101 Eigenvalues --- 0.42478 0.42930 0.43850 0.43858 0.45012 Eigenvalues --- 0.45645 0.45915 0.46233 0.47258 0.48057 Eigenvalues --- 0.48388 0.49237 0.49290 0.50084 0.50653 Eigenvalues --- 0.52355 0.52812 0.53374 0.56051 0.60160 Eigenvalues --- 0.61884 0.65613 1.29615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-3.56583490D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07363 0.00922 0.10150 0.59687 0.21878 Iteration 1 RMS(Cart)= 0.00010088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00002 0.00002 3.27525 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54168 R5 2.65426 0.00000 0.00000 0.00001 0.00002 2.65428 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55561 0.00000 0.00001 0.00002 0.00002 2.55564 R8 2.54001 0.00000 0.00000 -0.00001 -0.00001 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49747 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46231 0.00000 0.00000 -0.00002 -0.00002 2.46229 R14 2.60717 0.00000 0.00000 0.00002 0.00002 2.60719 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93579 0.00000 -0.00001 -0.00002 -0.00003 2.93576 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00001 -0.00001 0.00000 2.95519 R22 2.88414 0.00000 -0.00001 -0.00002 -0.00003 2.88411 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84686 0.00000 0.00000 -0.00002 -0.00002 2.84684 R25 2.06376 0.00000 -0.00001 0.00000 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00002 0.00003 2.71255 R33 2.64613 0.00000 -0.00001 0.00000 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00000 0.00001 0.00001 2.64508 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 0.00000 -0.00001 -0.00001 1.56336 A2 1.86040 0.00000 0.00001 0.00003 0.00004 1.86044 A3 1.91280 0.00000 -0.00001 -0.00001 -0.00002 1.91278 A4 2.11321 0.00000 0.00000 0.00002 0.00002 2.11323 A5 2.25531 0.00000 0.00001 -0.00001 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00000 0.00002 0.00002 1.92894 A13 2.14437 0.00000 -0.00001 -0.00001 -0.00001 2.14436 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90045 0.00000 0.00000 -0.00002 -0.00002 1.90043 A17 1.86046 0.00000 0.00000 0.00001 0.00001 1.86047 A18 1.93142 0.00000 0.00001 0.00001 0.00002 1.93143 A19 1.91787 0.00000 0.00001 0.00001 0.00002 1.91789 A20 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A21 1.91344 0.00000 0.00000 0.00001 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86973 0.00000 -0.00001 -0.00002 -0.00003 1.86970 A24 1.91494 0.00000 0.00001 0.00001 0.00002 1.91496 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 -0.00001 1.92757 A27 1.94419 0.00000 0.00001 0.00001 0.00002 1.94421 A28 1.92661 0.00000 0.00000 -0.00002 -0.00002 1.92659 A29 1.88489 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91481 0.00000 0.00001 0.00000 0.00000 1.91481 A31 1.90217 0.00000 -0.00001 0.00001 0.00000 1.90217 A32 1.88998 0.00000 0.00000 -0.00001 -0.00001 1.88996 A33 1.92294 0.00000 0.00002 -0.00001 0.00001 1.92295 A34 1.92521 0.00000 0.00000 0.00001 0.00000 1.92522 A35 1.92880 0.00000 -0.00001 0.00001 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98481 A40 2.14655 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0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D123 -0.00876 0.00000 0.00002 0.00003 0.00006 -0.00870 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-1.061957D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992937 7.927677 6.677529 2 9 0 -2.006195 10.812588 2.835612 3 9 0 2.413015 9.468315 0.000739 4 8 0 1.073038 8.393347 4.472192 5 7 0 1.116925 11.170431 5.084078 6 7 0 2.152700 10.907286 5.912853 7 7 0 2.697684 12.553115 4.461177 8 7 0 -0.511458 7.358132 6.486324 9 7 0 3.790056 4.281343 11.978018 10 6 0 3.071417 11.760979 5.500854 11 6 0 1.461963 12.146979 4.227379 12 6 0 -0.104878 10.396228 5.145700 13 6 0 -0.064368 9.169055 4.193920 14 6 0 -1.365217 8.319675 4.372455 15 6 0 -1.374030 7.104548 3.433724 16 6 0 -1.499526 7.859414 5.800603 17 6 0 -2.209306 7.235472 8.040682 18 6 0 -0.891003 7.006885 7.765404 19 6 0 2.997875 4.743738 11.268115 20 6 0 0.109608 6.428599 8.681377 21 6 0 -0.108437 6.398025 10.064226 22 6 0 0.832790 5.843089 10.916297 23 6 0 2.017445 5.315646 10.389418 24 6 0 2.251204 5.348400 9.010302 25 6 0 1.300487 5.902163 8.167215 26 6 0 0.062993 9.652250 2.751839 27 6 0 1.188529 9.324927 1.997798 28 6 0 1.314073 9.798941 0.702192 29 6 0 0.354043 10.599625 0.106119 30 6 0 -0.774526 10.932277 0.846977 31 6 0 -0.898468 10.457709 2.141491 32 1 0 4.043058 11.818543 5.970787 33 1 0 0.791203 12.526698 3.470207 34 1 0 0.903581 7.945367 5.320684 35 1 0 -2.219690 8.957409 4.136159 36 1 0 -2.757841 7.021881 8.945899 37 1 0 -1.011580 6.825113 10.485922 38 1 0 0.658176 5.824907 11.985843 39 1 0 3.169848 4.939849 8.605089 40 1 0 1.475259 5.923808 7.098053 41 1 0 1.961573 8.704624 2.430885 42 1 0 0.486669 10.952957 -0.909168 43 1 0 -1.557656 11.555630 0.432420 44 1 0 -0.946493 11.044981 4.901423 45 1 0 -0.209796 10.061595 6.178066 46 1 0 -0.495142 6.482228 3.614897 47 1 0 -2.270882 6.503542 3.600011 48 1 0 -1.365146 7.427017 2.390171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904762 0.000000 3 F 8.727967 5.419685 0.000000 4 O 4.648925 4.244148 4.790093 0.000000 5 N 5.472249 3.864910 5.515196 2.844034 0.000000 6 N 5.995030 5.174436 6.090278 3.092097 1.352384 7 N 7.660944 5.272416 5.430703 4.465789 2.190575 8 N 2.553170 5.243587 7.420797 2.763878 4.376248 9 N 9.348794 12.642677 13.124639 8.979320 10.106017 10 C 7.270155 5.812495 5.995086 4.048779 2.083863 11 C 6.606957 3.968090 5.093547 3.781660 1.344109 12 C 4.096478 3.020740 5.802709 2.419221 1.447753 13 C 4.035572 2.883902 4.879524 1.404582 2.488643 14 C 2.848946 2.997892 5.891207 2.441406 3.846329 15 C 3.717616 3.808796 5.631562 2.954245 5.045784 16 C 1.733186 4.215343 7.178786 2.944120 4.280428 17 C 1.717967 6.319000 9.538979 4.984833 5.940473 18 C 2.539578 6.326917 8.790063 4.077374 5.343819 19 C 8.191506 11.531641 12.231821 7.950422 9.114970 20 C 3.986029 7.607164 9.481510 4.744014 6.036574 21 C 4.704242 8.680018 10.819342 6.053761 7.005658 22 C 6.078557 9.902183 11.609858 6.934553 7.904182 23 C 6.760529 10.171825 11.194900 6.736298 7.952112 24 C 6.292497 9.279526 9.908184 5.590547 7.113219 25 C 4.975476 7.966957 8.980339 4.462166 6.106888 26 C 5.265349 2.373803 3.622842 2.358949 2.975733 27 C 6.429373 3.622337 2.346949 2.646471 3.596684 28 C 7.599777 4.074695 1.345000 4.030719 4.595734 29 C 7.843787 3.614721 2.351666 4.944412 5.068321 30 C 6.924182 2.342222 3.608285 4.796024 4.646217 31 C 5.600313 1.354549 4.065420 3.685186 3.637114 32 H 8.071155 6.887288 6.619825 4.774806 3.125469 33 H 6.764439 3.341605 4.901142 4.262394 2.133105 34 H 4.126039 4.781562 5.735815 0.974340 3.240761 35 H 2.849003 2.275674 6.230945 3.357550 4.114489 36 H 2.453822 7.229802 10.617847 6.047363 6.865708 37 H 4.432300 8.684265 11.342550 6.555146 7.252051 38 H 6.777203 10.756513 12.648976 7.951348 8.741821 39 H 7.114951 9.724575 9.752674 5.779628 7.445278 40 H 4.914988 7.361324 7.988415 3.627057 5.631301 41 H 6.571514 4.511152 2.587013 2.247960 3.719283 42 H 8.877947 4.500827 2.596710 5.987860 6.030216 43 H 7.363658 2.555118 4.506602 5.765444 5.379561 44 H 4.130383 2.333356 6.147266 3.360641 2.075282 45 H 3.542449 3.868209 6.737246 2.709007 2.046097 46 H 4.208089 4.652159 5.516904 2.616585 5.170735 47 H 3.467080 4.384318 6.609351 3.938764 5.954792 48 H 4.613220 3.474399 4.914344 3.348633 5.237457 6 7 8 9 10 6 N 0.000000 7 N 2.261221 0.000000 8 N 4.474718 6.433324 0.000000 9 N 9.130733 11.230245 7.624196 0.000000 10 C 1.320066 1.359442 5.761354 9.920436 0.000000 11 C 2.203356 1.321595 5.650688 11.285418 2.088319 12 C 2.438516 3.602095 3.345535 9.962073 3.475273 13 C 3.300238 4.376326 2.955410 9.966871 4.273089 14 C 4.630799 5.868310 2.474250 10.036412 5.727092 15 C 5.748454 6.879056 3.182249 10.375126 6.761462 16 C 4.758244 6.437505 1.302987 8.884972 6.017107 17 C 6.085801 8.072715 2.305159 7.760273 7.403848 18 C 5.282917 7.386289 1.379665 6.861998 6.590172 19 C 8.208683 10.363922 6.481974 1.159881 9.083412 20 C 5.647795 7.875146 2.463333 5.387416 6.879121 21 C 6.532999 8.783712 3.726340 4.831272 7.726390 22 C 7.240354 9.495834 4.871039 3.508807 8.328259 23 C 7.164103 9.380177 5.079492 2.595301 8.157894 24 C 6.364363 8.532398 4.247563 3.509133 7.355960 25 C 5.555148 7.740933 2.868516 4.831898 6.676181 26 C 3.991741 4.275331 4.420334 11.307521 4.588511 27 C 4.331413 4.332088 5.187013 11.480875 4.663798 28 C 5.392838 4.861051 6.538065 12.795258 5.474029 29 C 6.086705 5.317454 7.208563 13.880521 6.151099 30 C 5.850844 5.267429 6.681763 13.746651 6.093980 31 C 4.871850 4.764870 5.351143 12.525456 5.361326 32 H 2.099333 2.151407 6.395675 9.641588 1.080851 33 H 3.231515 2.148811 6.124375 12.221369 3.147893 34 H 3.268627 5.018854 1.925072 8.128771 4.392136 35 H 5.106511 6.100435 3.316477 10.930572 6.141515 36 H 6.957669 8.970509 3.347956 7.718760 8.264843 37 H 6.898534 9.103088 4.065835 5.634965 8.116930 38 H 8.058870 10.298008 5.827824 3.491608 9.116785 39 H 6.625182 8.680828 4.887665 3.492125 7.494917 40 H 5.167076 7.238449 2.525578 5.645356 6.258700 41 H 4.124603 4.413030 4.937156 10.679725 4.471886 42 H 7.022657 6.024093 8.283256 14.882956 6.958605 43 H 6.649980 5.944222 7.440650 14.656538 6.867277 44 H 3.262967 3.968415 4.036585 10.874737 4.124994 45 H 2.523275 4.196286 2.737652 9.113154 3.756711 46 H 5.645601 6.911295 3.002095 9.651353 6.643973 47 H 6.656597 7.875633 3.486646 10.576585 7.732658 48 H 6.074274 6.860943 4.184735 11.331293 6.938491 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346467 1.553538 0.000000 14 C 4.760489 2.549203 1.563819 0.000000 15 C 5.839423 3.921322 2.560332 1.535522 0.000000 16 C 5.443222 2.968058 2.521164 1.506481 2.487507 17 C 7.220969 4.774925 4.810101 3.917124 4.683897 18 C 6.668931 4.355283 4.256032 3.668842 4.359623 19 C 10.331455 8.891663 8.888476 8.909210 9.277104 20 C 7.373387 5.318749 5.260954 4.931337 5.495085 21 C 8.341787 6.338575 6.491613 6.137466 6.787081 22 C 9.212846 7.410134 7.553629 7.333934 7.902547 23 C 9.216637 7.603495 7.587286 7.527977 7.942541 24 C 8.349847 6.779885 6.569385 6.589128 6.879289 25 C 7.385534 5.594749 5.321888 5.229775 5.568188 26 C 3.218386 2.512420 1.526203 2.538097 3.003463 27 C 3.606906 3.567894 2.533180 3.629208 3.682211 28 C 4.238171 4.702652 3.806444 4.778876 4.684754 29 C 4.539446 5.064519 4.351059 5.133775 5.125890 30 C 4.231371 4.383469 3.849065 4.427596 4.658559 31 C 3.574381 3.107867 2.562971 3.125100 3.624875 32 H 3.131995 4.461964 5.200769 6.636730 7.615989 33 H 1.080470 2.854671 3.539708 4.812821 5.838603 34 H 4.377287 2.655998 1.924561 2.487306 3.074916 35 H 4.871986 2.749873 2.166458 1.092092 2.154449 36 H 8.144803 5.732883 5.869111 4.953792 5.683823 37 H 8.579629 6.487908 6.780897 6.303432 7.067033 38 H 10.040340 8.262371 8.509963 8.263272 8.882910 39 H 8.603717 7.243153 6.914098 7.064364 7.216355 40 H 6.853379 5.129430 4.619098 4.608402 4.789562 41 H 3.914946 3.808144 2.725514 3.871100 3.833038 42 H 5.362928 6.109116 5.433917 6.185402 6.093699 43 H 4.885643 5.066536 4.698354 5.102187 5.371561 44 H 2.733020 1.090353 2.190389 2.807566 4.226576 45 H 3.308895 1.090306 2.180508 2.762158 4.198927 46 H 6.024516 4.220789 2.782063 2.169594 1.092040 47 H 6.795300 4.715266 3.510896 2.171460 1.092338 48 H 5.800510 4.242338 2.824930 2.174003 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226556 1.365998 0.000000 19 C 7.734839 6.613606 5.702121 0.000000 20 C 3.596582 2.537498 1.474667 4.227535 0.000000 21 C 4.716913 3.034749 2.503538 3.719568 1.400267 22 C 5.972905 4.411603 3.775449 2.453556 2.420885 23 C 6.316412 5.202664 4.266709 1.435420 2.792116 24 C 5.538532 4.939368 3.764813 2.453742 2.421045 25 C 4.155930 3.756643 2.486864 3.720034 1.399889 26 C 3.866612 6.243077 5.748382 10.258361 6.749335 27 C 4.882079 7.240687 6.554621 10.497609 7.363628 28 C 6.137744 8.534576 7.908660 11.833384 8.745132 29 C 6.585713 8.991416 8.551173 12.879107 9.538986 30 C 5.874225 8.214277 7.955307 12.693665 9.079793 31 C 4.527860 6.848471 6.598231 11.451036 7.747262 32 H 6.813509 8.023780 7.121633 8.899829 7.202140 33 H 5.697520 7.608506 7.193531 11.236158 8.050322 34 H 2.452068 4.194330 3.174578 7.071664 3.771636 35 H 2.120048 4.267373 4.329131 9.789934 5.699081 36 H 3.489657 1.079783 2.208818 6.611421 2.940105 37 H 4.822871 2.753569 2.729248 4.584722 2.161173 38 H 6.859453 5.077051 4.648562 2.675490 3.403655 39 H 6.179972 5.875690 4.633382 2.675769 3.404008 40 H 3.778795 4.023062 2.686562 4.593511 2.150984 41 H 4.903935 7.143140 6.283041 9.739567 6.904977 42 H 7.650882 10.059213 9.629001 13.897725 10.610869 43 H 6.517881 8.773486 8.654950 13.585544 9.854517 44 H 3.355921 5.095291 4.950928 9.787669 6.059240 45 H 2.579823 3.931202 3.509265 8.029779 4.423488 46 H 2.771775 4.805549 4.202224 8.590417 5.102727 47 H 2.697403 4.501008 4.416777 9.468713 5.611830 48 H 3.440359 5.716430 5.412436 10.249577 6.538426 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407627 1.399716 0.000000 24 C 2.789332 2.426816 1.399170 0.000000 25 C 2.414455 2.789208 2.407533 1.386115 0.000000 26 C 8.005646 9.042161 8.997701 7.904414 6.702301 27 C 8.678487 9.580677 9.337062 8.131252 7.056171 28 C 10.061681 10.963957 10.697524 9.471548 8.420904 29 C 10.818097 11.820059 11.680478 10.509951 9.377802 30 C 10.293726 11.396250 11.419275 10.342853 9.121053 31 C 8.937277 10.064254 10.147496 9.121735 7.867513 32 H 7.960726 8.394638 8.118810 7.369677 6.881100 33 H 9.047158 10.005830 10.068686 9.184347 8.136690 34 H 5.091134 5.977916 5.817920 4.708887 3.526324 35 H 6.793365 8.061446 8.385643 7.534661 6.162434 36 H 2.942651 4.262001 5.272413 5.281593 4.281371 37 H 1.084389 2.133377 3.385675 3.873487 3.402042 38 H 2.146805 1.083858 2.157668 3.408613 3.873041 39 H 3.873307 3.408719 2.157102 1.083982 2.147626 40 H 3.395756 3.872761 3.390710 2.142401 1.083569 41 H 8.238521 9.025783 8.650233 7.391675 6.418435 42 H 11.896088 12.886900 12.719300 11.529117 10.418903 43 H 11.021470 12.176167 12.282530 11.252430 9.997886 44 H 6.996504 8.148880 8.469256 7.717461 6.493296 45 H 5.341746 6.429123 6.724591 6.024309 4.851654 46 H 6.461461 7.448648 7.319026 6.159414 4.927917 47 H 6.817139 7.974774 8.117690 7.145269 5.828866 48 H 7.844059 8.946205 8.937996 7.824626 6.542554 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405779 1.385296 0.000000 29 C 2.825255 2.428924 1.384939 0.000000 30 C 2.443033 2.785956 2.380685 1.390394 0.000000 31 C 1.394883 2.378949 2.720458 2.394089 1.384320 32 H 5.558360 5.491001 6.267714 7.034837 7.088584 33 H 3.051032 3.546434 3.921218 3.901513 3.446015 34 H 3.196717 3.609148 4.993466 5.876968 5.634867 35 H 2.758584 4.040249 4.998779 5.055907 4.099673 36 H 7.296734 8.315886 9.604752 10.031240 9.209630 37 H 8.304424 9.117993 10.486834 11.128889 10.480184 38 H 10.013472 10.596814 11.980982 12.806962 12.337431 39 H 8.131409 8.173789 9.460997 10.592182 10.566721 40 H 5.897910 6.136972 7.479951 8.485725 8.319991 41 H 2.146069 1.081637 2.145965 3.402898 3.867485 42 H 3.908236 3.404929 2.147750 1.083162 2.162194 43 H 3.410141 3.868846 3.377212 2.162177 1.083382 44 H 2.753084 3.993487 4.929129 4.988454 4.059656 45 H 3.461360 4.469075 5.690023 6.121759 5.431162 46 H 3.332480 3.678409 4.770503 5.475910 5.248083 47 H 4.010078 4.742871 5.666473 5.989608 5.425124 48 H 2.668716 3.205819 3.956452 4.270590 3.875194 31 32 33 34 35 31 C 0.000000 32 H 6.397973 0.000000 33 H 2.983486 4.162805 0.000000 34 H 4.434694 5.027965 4.942215 0.000000 35 H 2.824045 7.125585 4.716863 3.490294 0.000000 36 H 7.846156 8.838070 8.537092 5.234599 5.212435 37 H 9.101543 8.418441 9.218372 5.621610 6.806299 38 H 10.990781 9.141225 10.837332 6.998638 8.928170 39 H 9.422106 7.417443 9.464949 4.995641 8.072128 40 H 7.124489 6.527803 7.564877 2.751828 5.623896 41 H 3.367030 5.153637 4.130158 3.169661 4.522700 42 H 3.386796 7.793004 4.663509 6.930401 6.063160 43 H 2.135622 7.881030 3.960841 6.556432 4.572387 44 H 2.822130 5.161159 2.695080 3.634028 2.562150 45 H 4.114015 4.606147 3.796213 2.540302 3.070552 46 H 4.258879 7.390652 6.181524 2.647057 3.061422 47 H 4.432408 8.586946 6.758079 3.888032 2.512278 48 H 3.076479 7.832942 5.641194 3.742154 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726857 2.457288 0.000000 39 H 6.291940 4.957428 4.303640 0.000000 40 H 4.747572 4.298183 4.956602 2.472037 0.000000 41 H 8.218874 8.789529 10.064235 7.331729 5.454529 42 H 11.095159 12.211958 13.878315 11.570566 9.507115 43 H 9.719807 11.124248 13.085590 11.528676 9.238325 44 H 5.985324 6.999868 8.945007 8.242211 6.075893 45 H 4.836662 5.447504 7.241076 6.598842 4.561477 46 H 5.816410 6.898932 8.475551 6.380682 4.040630 47 H 5.392989 7.007498 8.908541 7.556288 5.158097 48 H 6.714262 8.125791 9.936675 8.085628 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950461 2.518399 0.000000 44 H 4.476346 5.985431 4.539413 0.000000 45 H 4.538455 7.176940 6.087801 1.771888 0.000000 46 H 3.518007 6.435723 6.082475 4.762098 4.411704 47 H 4.911750 6.908985 6.005491 4.906358 4.853266 48 H 3.563845 5.171761 4.573324 4.423948 4.756468 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774679 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318866 0.0729710 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721156507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296589757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000073 -0.000006 -0.000033 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3648 1033. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3634 3460. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 0.000002466 0.000003672 0.000002987 2 9 0.000002193 0.000003326 0.000002711 3 9 -0.000003973 -0.000000072 0.000000510 4 8 -0.000002758 -0.000002655 0.000002865 5 7 0.000008553 -0.000000260 0.000005844 6 7 -0.000002983 -0.000003410 -0.000003610 7 7 0.000005813 -0.000002702 0.000004517 8 7 0.000003448 -0.000006395 0.000009334 9 7 -0.000004133 0.000001637 0.000000428 10 6 0.000000554 0.000000936 -0.000001488 11 6 -0.000001946 -0.000001691 -0.000004739 12 6 0.000002648 0.000006590 0.000004693 13 6 0.000003621 -0.000006088 0.000000215 14 6 0.000003561 -0.000002650 0.000000478 15 6 -0.000001394 0.000004425 -0.000000986 16 6 -0.000009576 0.000001730 0.000002190 17 6 0.000003380 0.000000684 0.000002286 18 6 -0.000001085 0.000003456 -0.000004657 19 6 -0.000000532 -0.000007625 -0.000014047 20 6 0.000001240 0.000002395 -0.000003725 21 6 -0.000001596 -0.000001217 0.000002115 22 6 0.000006669 -0.000001537 -0.000003770 23 6 0.000000938 0.000000897 0.000008390 24 6 -0.000001273 -0.000001058 0.000003029 25 6 -0.000000103 -0.000001455 -0.000000892 26 6 -0.000002333 -0.000001486 -0.000002495 27 6 0.000005377 0.000000643 -0.000002952 28 6 -0.000000441 -0.000000064 -0.000002705 29 6 -0.000000290 0.000000235 -0.000000483 30 6 0.000000504 0.000001692 0.000000830 31 6 -0.000005944 0.000001759 -0.000002984 32 1 0.000002022 -0.000002987 -0.000001439 33 1 0.000000147 0.000001320 -0.000002145 34 1 -0.000004058 0.000003720 -0.000001086 35 1 -0.000000712 0.000004169 -0.000000796 36 1 -0.000001123 -0.000000224 0.000000014 37 1 0.000000512 -0.000001085 -0.000000091 38 1 0.000000858 -0.000001581 -0.000000601 39 1 -0.000001792 -0.000001962 -0.000001817 40 1 -0.000001674 -0.000002602 -0.000000480 41 1 -0.000001853 0.000001013 -0.000001276 42 1 -0.000000861 0.000000960 0.000001378 43 1 0.000000504 0.000001762 0.000000979 44 1 0.000000163 -0.000000831 0.000000407 45 1 0.000002363 0.000000044 0.000000524 46 1 -0.000000719 0.000000432 0.000000675 47 1 -0.000002375 0.000002321 0.000001591 48 1 -0.000002003 0.000001817 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014047 RMS 0.000003213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011454 RMS 0.000002111 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= 3.31D-09 DEPred=-1.06D-09 R=-3.12D+00 Trust test=-3.12D+00 RLast= 6.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00051 0.00148 0.00226 0.00344 0.00456 Eigenvalues --- 0.00676 0.00858 0.00899 0.01103 0.01450 Eigenvalues --- 0.01679 0.01738 0.01836 0.01912 0.02019 Eigenvalues --- 0.02115 0.02139 0.02152 0.02161 0.02204 Eigenvalues --- 0.02219 0.02232 0.02240 0.02249 0.02289 Eigenvalues --- 0.02302 0.02346 0.02372 0.02464 0.02541 Eigenvalues --- 0.02712 0.03222 0.03492 0.03706 0.04489 Eigenvalues --- 0.04847 0.04969 0.05147 0.05427 0.05447 Eigenvalues --- 0.05628 0.05644 0.05898 0.06712 0.07191 Eigenvalues --- 0.07283 0.08299 0.08665 0.09145 0.11481 Eigenvalues --- 0.13048 0.14054 0.14415 0.14896 0.15185 Eigenvalues --- 0.15603 0.15787 0.15924 0.15971 0.15997 Eigenvalues --- 0.16002 0.16023 0.16129 0.17036 0.17592 Eigenvalues --- 0.18338 0.19219 0.20410 0.20582 0.21707 Eigenvalues --- 0.21968 0.22067 0.22403 0.22595 0.23034 Eigenvalues --- 0.23323 0.23569 0.24431 0.24628 0.24762 Eigenvalues --- 0.24920 0.25405 0.25644 0.25860 0.27888 Eigenvalues --- 0.28478 0.28831 0.29295 0.30435 0.31451 Eigenvalues --- 0.32538 0.33513 0.34007 0.34385 0.34421 Eigenvalues --- 0.34610 0.34779 0.35011 0.35342 0.35494 Eigenvalues --- 0.35512 0.35528 0.35570 0.35648 0.35800 Eigenvalues --- 0.36009 0.36053 0.36398 0.36757 0.37007 Eigenvalues --- 0.38494 0.39504 0.40305 0.40786 0.42286 Eigenvalues --- 0.42789 0.43041 0.43858 0.43939 0.44918 Eigenvalues --- 0.45705 0.45942 0.46170 0.47341 0.48050 Eigenvalues --- 0.48460 0.49121 0.49285 0.50470 0.50669 Eigenvalues --- 0.52449 0.52818 0.53392 0.56018 0.60123 Eigenvalues --- 0.62123 0.65703 1.29414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-2.71854688D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04691 0.06905 0.59928 0.07330 0.21146 Iteration 1 RMS(Cart)= 0.00012962 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 3.27525 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00000 -0.00001 2.54167 R5 2.65428 -0.00001 -0.00001 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55564 -0.00001 -0.00002 0.00000 -0.00002 2.55562 R8 2.54000 0.00000 0.00001 0.00000 0.00001 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49745 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46229 0.00001 0.00002 0.00000 0.00002 2.46230 R14 2.60719 -0.00001 -0.00002 0.00000 -0.00002 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93576 0.00000 0.00002 0.00000 0.00002 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88411 0.00001 0.00002 0.00000 0.00002 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84684 0.00001 0.00002 0.00000 0.00002 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71255 -0.00001 -0.00002 0.00000 -0.00002 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64508 -0.00001 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64405 0.00000 -0.00001 0.00000 -0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00001 0.00001 0.00000 0.00001 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86044 -0.00001 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3.13886 0.00000 -0.00004 0.00000 -0.00003 3.13883 D105 -0.02205 0.00000 0.00002 0.00000 0.00002 -0.02204 D106 3.10886 0.00000 -0.00004 0.00000 -0.00004 3.10882 D107 -3.13287 0.00000 0.00008 -0.00001 0.00007 -3.13280 D108 -0.00195 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00050 0.00000 0.00003 0.00000 0.00003 -0.00048 D111 0.00209 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13751 0.00000 0.00003 0.00000 0.00003 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14030 0.00000 -0.00003 0.00000 -0.00003 3.14027 D117 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14118 0.00000 -0.00003 0.00000 -0.00002 3.14115 D119 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13178 0.00000 -0.00005 0.00001 -0.00005 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00001 0.00069 D123 -0.00870 0.00000 -0.00004 0.00000 -0.00004 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000603 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-4.165181D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927873 6.677676 2 9 0 -2.006182 10.812528 2.835525 3 9 0 2.413164 9.468301 0.000844 4 8 0 1.073022 8.393388 4.472319 5 7 0 1.116873 11.170564 5.083991 6 7 0 2.152637 10.907520 5.912799 7 7 0 2.697579 12.553271 4.461025 8 7 0 -0.511493 7.358104 6.486377 9 7 0 3.790018 4.281229 11.978006 10 6 0 3.071323 11.761230 5.500763 11 6 0 1.461879 12.147060 4.227216 12 6 0 -0.104897 10.396319 5.145677 13 6 0 -0.064363 9.169085 4.193961 14 6 0 -1.365220 8.319720 4.372526 15 6 0 -1.374032 7.104585 3.433812 16 6 0 -1.499547 7.859481 5.800689 17 6 0 -2.209295 7.235561 8.040786 18 6 0 -0.891021 7.006878 7.765457 19 6 0 2.997894 4.743564 11.268001 20 6 0 0.109591 6.428525 8.681385 21 6 0 -0.108410 6.397929 10.064243 22 6 0 0.832843 5.842973 10.916274 23 6 0 2.017464 5.315513 10.389352 24 6 0 2.251160 5.348253 9.010229 25 6 0 1.300427 5.902040 8.167176 26 6 0 0.063022 9.652209 2.751845 27 6 0 1.188614 9.324926 1.997861 28 6 0 1.314183 9.798898 0.702242 29 6 0 0.354144 10.599523 0.106108 30 6 0 -0.774465 10.932160 0.846913 31 6 0 -0.898447 10.457621 2.141433 32 1 0 4.042954 11.818862 5.970708 33 1 0 0.791119 12.526696 3.469996 34 1 0 0.903499 7.945455 5.320821 35 1 0 -2.219681 8.957465 4.136202 36 1 0 -2.757840 7.021958 8.945996 37 1 0 -1.011541 6.825007 10.485974 38 1 0 0.658261 5.824772 11.985824 39 1 0 3.169767 4.939664 8.604973 40 1 0 1.475147 5.923650 7.098005 41 1 0 1.961677 8.704689 2.431005 42 1 0 0.486802 10.952844 -0.909177 43 1 0 -1.557589 11.555486 0.432308 44 1 0 -0.946556 11.045010 4.901383 45 1 0 -0.209769 10.061728 6.178062 46 1 0 -0.495123 6.482287 3.614975 47 1 0 -2.270866 6.503563 3.600135 48 1 0 -1.365181 7.427041 2.390255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904793 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648881 4.244153 4.790147 0.000000 5 N 5.472219 3.864876 5.515112 2.844076 0.000000 6 N 5.994995 5.174400 6.090192 3.092153 1.352376 7 N 7.660907 5.272362 5.430575 4.465863 2.190570 8 N 2.553165 5.243650 7.420828 2.763862 4.376427 9 N 9.348776 12.642736 13.124552 8.979268 10.106240 10 C 7.270120 5.812452 5.994982 4.048859 2.083857 11 C 6.606923 3.968026 5.093420 3.781711 1.344112 12 C 4.096444 3.020748 5.802686 2.419223 1.447751 13 C 4.035570 2.883906 4.879539 1.404576 2.488653 14 C 2.848971 2.997882 5.891267 2.441395 3.846333 15 C 3.717691 3.808728 5.631632 2.954249 5.045779 16 C 1.733180 4.215372 7.178845 2.944102 4.280488 17 C 1.717968 6.319074 9.539021 4.984790 5.940562 18 C 2.539573 6.326989 8.790078 4.077332 5.343985 19 C 8.191497 11.531685 12.231675 7.950324 9.115182 20 C 3.986025 7.607238 9.481482 4.743957 6.036787 21 C 4.704242 8.680126 10.819313 6.053698 7.005874 22 C 6.078560 9.902275 11.609782 6.934469 7.904392 23 C 6.760532 10.171883 11.194790 6.736213 7.952329 24 C 6.292495 9.279560 9.908080 5.590481 7.113455 25 C 4.975474 7.966999 8.980278 4.462119 6.107133 26 C 5.265377 2.373805 3.622844 2.358974 2.975720 27 C 6.429429 3.622342 2.346947 2.646519 3.596627 28 C 7.599842 4.074698 1.344996 4.030769 4.595664 29 C 7.843850 3.614723 2.351662 4.944453 5.068251 30 C 6.924235 2.342225 3.608282 4.796054 4.646163 31 C 5.600348 1.354548 4.065421 3.685210 3.637094 32 H 8.071119 6.887244 6.619716 4.774886 3.125461 33 H 6.764410 3.341530 4.901003 4.262435 2.133117 34 H 4.125937 4.781532 5.735879 0.974340 3.240824 35 H 2.849040 2.275655 6.231003 3.357537 4.114451 36 H 2.453816 7.229887 10.617892 6.047322 6.865814 37 H 4.432297 8.684412 11.342556 6.555095 7.252270 38 H 6.777205 10.756624 12.648903 7.951263 8.742032 39 H 7.114945 9.724583 9.752540 5.779566 7.445522 40 H 4.914988 7.361353 7.988375 3.627057 5.631582 41 H 6.571573 4.511156 2.587012 2.248016 3.719216 42 H 8.878017 4.500828 2.596705 5.987902 6.030129 43 H 7.363718 2.555127 4.506594 5.765472 5.379504 44 H 4.130292 2.333373 6.147278 3.360638 2.075295 45 H 3.542430 3.868250 6.737208 2.708962 2.046091 46 H 4.208181 4.652078 5.516916 2.616567 5.170733 47 H 3.467170 4.384275 6.609441 3.938748 5.954789 48 H 4.613276 3.474286 4.914460 3.348679 5.237439 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474923 6.433503 0.000000 9 N 9.131018 11.230544 7.624182 0.000000 10 C 1.320067 1.359437 5.761556 9.920767 0.000000 11 C 2.203360 1.321600 5.650851 11.285667 2.088324 12 C 2.438496 3.602091 3.345676 9.962199 3.475262 13 C 3.300250 4.376341 2.955461 9.966883 4.273111 14 C 4.630817 5.868314 2.474252 10.036395 5.727113 15 C 5.748486 6.879053 3.182200 10.375067 6.761495 16 C 4.758314 6.437564 1.302996 8.884967 6.017179 17 C 6.085890 8.072802 2.305154 7.760254 7.403939 18 C 5.283105 7.386460 1.379655 6.861987 6.590362 19 C 8.208959 10.364200 6.481940 1.159880 9.083725 20 C 5.648053 7.875382 2.463316 5.387405 6.879386 21 C 6.533241 8.783955 3.726330 4.831217 7.726645 22 C 7.240598 9.496082 4.871021 3.508733 8.328524 23 C 7.164380 9.380445 5.079470 2.595287 8.158197 24 C 6.364686 8.532692 4.247539 3.509178 7.356309 25 C 5.555476 7.741219 2.868495 4.831927 6.676522 26 C 3.991732 4.275318 4.420375 11.307518 4.588507 27 C 4.331360 4.332016 5.187054 11.480831 4.663742 28 C 5.392769 4.860947 6.538103 12.795206 5.473947 29 C 6.086633 5.317341 7.208603 13.880491 6.151011 30 C 5.850789 5.267342 6.681810 13.746659 6.093912 31 C 4.871829 4.764835 5.351194 12.525482 5.361303 32 H 2.099332 2.151403 6.395879 9.641966 1.080850 33 H 3.231524 2.148821 6.124516 12.221594 3.147901 34 H 3.268732 5.018958 1.925021 8.128755 4.392263 35 H 5.106484 6.100392 3.316502 10.930579 6.141486 36 H 6.957777 8.970617 3.347953 7.718752 8.264954 37 H 6.898758 9.103328 4.065835 5.634887 8.117167 38 H 8.059102 10.298258 5.827809 3.491488 9.117040 39 H 6.625531 8.681145 4.887635 3.492220 7.495303 40 H 5.167463 7.238776 2.525567 5.645404 6.259098 41 H 4.124539 4.412949 4.937196 10.679656 4.471820 42 H 7.022565 6.023950 8.283295 14.882915 6.958489 43 H 6.649918 5.944122 7.440704 14.656564 6.867197 44 H 3.262953 3.968436 4.036677 10.874854 4.124995 45 H 2.523231 4.196269 2.737824 9.113277 3.756675 46 H 5.645646 6.911294 3.002044 9.651289 6.644018 47 H 6.656624 7.875630 3.486549 10.576475 7.732687 48 H 6.074298 6.860928 4.184704 11.331248 6.938517 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760476 2.549203 1.563820 0.000000 15 C 5.839387 3.921314 2.560317 1.535519 0.000000 16 C 5.443271 2.968103 2.521188 1.506490 2.487515 17 C 7.221057 4.774991 4.810126 3.917141 4.683912 18 C 6.669090 4.355404 4.256065 3.668842 4.359587 19 C 10.331687 8.891783 8.888459 8.909166 9.276997 20 C 7.373598 5.318893 5.260980 4.931324 5.495018 21 C 8.342014 6.338724 6.491645 6.137466 6.787030 22 C 9.213072 7.410270 7.553641 7.333921 7.902481 23 C 9.216867 7.603626 7.587285 7.527948 7.942453 24 C 8.350087 6.780025 6.569387 6.589090 6.879182 25 C 7.385773 5.594903 5.321906 5.229744 5.568086 26 C 3.218354 2.512435 1.526215 2.538111 3.003430 27 C 3.606818 3.567884 2.533198 3.629261 3.682258 28 C 4.238057 4.702640 3.806463 4.778928 4.684795 29 C 4.539326 5.064511 4.351073 5.133813 5.125895 30 C 4.231273 4.383471 3.849079 4.427615 4.658525 31 C 3.574330 3.107887 2.562985 3.125103 3.624814 32 H 3.132000 4.461948 5.200789 6.636755 7.616035 33 H 1.080474 2.854691 3.539707 4.812795 5.838534 34 H 4.377356 2.655988 1.924537 2.487252 3.074901 35 H 4.871929 2.749846 2.166452 1.092095 2.154446 36 H 8.144911 5.732960 5.869140 4.953807 5.683830 37 H 8.579866 6.488069 6.780950 6.303452 7.067005 38 H 10.040574 8.262510 8.509980 8.263265 8.882852 39 H 8.603964 7.243289 6.914089 7.064311 7.216225 40 H 6.853645 5.129610 4.619136 4.608370 4.789441 41 H 3.914856 3.808121 2.725530 3.871168 3.833133 42 H 5.362785 6.109099 5.433930 6.185444 6.093714 43 H 4.885537 5.066540 4.698368 5.102206 5.371521 44 H 2.733053 1.090352 2.190389 2.807520 4.226518 45 H 3.308900 1.090306 2.180508 2.762176 4.198942 46 H 6.024480 4.220779 2.782025 2.169588 1.092042 47 H 6.795269 4.715260 3.510882 2.171454 1.092338 48 H 5.800455 4.242320 2.824924 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716915 3.034752 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316405 5.202676 4.266711 1.435407 2.792119 24 C 5.538521 4.939374 3.764811 2.453731 2.421042 25 C 4.155923 3.756647 2.486864 3.720023 1.399889 26 C 3.866645 6.243117 5.748415 10.258323 6.749352 27 C 4.882134 7.240730 6.554646 10.497517 7.363622 28 C 6.137799 8.534625 7.908686 11.833282 8.745124 29 C 6.585761 8.991472 8.551208 12.879035 9.538994 30 C 5.874265 8.214341 7.955355 12.693640 9.079826 31 C 4.527892 6.848530 6.598282 11.451033 7.747305 32 H 6.813583 8.023870 7.121827 8.900186 7.202420 33 H 5.697558 7.608595 7.193675 11.236364 8.050512 34 H 2.451998 4.194239 3.174504 7.071602 3.771572 35 H 2.120065 4.267416 4.329159 9.789924 5.699099 36 H 3.489657 1.079783 2.208826 6.611449 2.940126 37 H 4.822881 2.753563 2.729251 4.584708 2.161175 38 H 6.859452 5.077059 4.648564 2.675475 3.403656 39 H 6.179955 5.875692 4.633375 2.675764 3.404002 40 H 3.778793 4.023066 2.686564 4.593498 2.150985 41 H 4.903999 7.143177 6.283058 9.739443 6.904954 42 H 7.650933 10.059273 9.629035 13.897640 10.610874 43 H 6.517924 8.773563 8.655011 13.585542 9.854567 44 H 3.355911 5.095317 4.951011 9.787785 6.059356 45 H 2.579889 3.931293 3.509421 8.029910 4.423662 46 H 2.771800 4.805581 4.202194 8.590293 5.102654 47 H 2.697385 4.501000 4.416697 9.468559 5.611713 48 H 3.440366 5.716441 5.412409 10.249481 6.538372 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042168 8.997682 7.904388 6.702295 27 C 8.678485 9.580639 9.336996 8.131189 7.056139 28 C 10.061681 10.963917 10.697451 9.471474 8.420864 29 C 10.818124 11.820051 11.680432 10.509894 9.377773 30 C 10.293787 11.396284 11.419270 10.342831 9.121049 31 C 8.937347 10.064302 10.147511 9.121733 7.867525 32 H 7.960990 8.394920 8.119148 7.370074 6.881476 33 H 9.047377 10.006045 10.068891 9.184549 8.136889 34 H 5.091056 5.977835 5.817862 4.708862 3.526306 35 H 6.793405 8.061472 8.385648 7.534651 6.162429 36 H 2.942680 4.262042 5.272453 5.281619 4.281390 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238490 9.025711 8.650139 7.391593 6.418392 42 H 11.896112 12.886885 12.719245 11.529050 10.418867 43 H 11.021555 12.176227 12.282548 11.252423 9.997895 44 H 6.996639 8.149009 8.469377 7.717580 6.493418 45 H 5.341919 6.429276 6.724737 6.024466 4.851832 46 H 6.461402 7.448569 7.318923 6.159291 4.927801 47 H 6.817043 7.974665 8.117556 7.145109 5.828708 48 H 7.844019 8.946149 8.937919 7.824535 6.542470 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558356 5.490946 6.267630 7.034746 7.088515 33 H 3.050990 3.546338 3.921089 3.901370 3.445891 34 H 3.196725 3.609196 4.993515 5.876998 5.634875 35 H 2.758595 4.040297 4.998829 5.055946 4.099695 36 H 7.296779 8.315932 9.604803 10.031302 9.209701 37 H 8.304487 9.118022 10.486870 11.128957 10.480286 38 H 10.013489 10.596781 11.980950 12.806967 12.337482 39 H 8.131362 8.173703 9.460894 10.592093 10.566668 40 H 5.897912 6.136958 7.479924 8.485698 8.319981 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993504 4.929151 4.988481 4.059690 45 H 3.461370 4.469053 5.690002 6.121752 5.431177 46 H 3.332405 3.678400 4.770484 5.475859 5.248006 47 H 4.010063 4.742929 5.666533 5.989640 5.425119 48 H 2.668686 3.205902 3.956525 4.270602 3.875139 31 32 33 34 35 31 C 0.000000 32 H 6.397950 0.000000 33 H 2.983418 4.162814 0.000000 34 H 4.434692 5.028102 4.942261 0.000000 35 H 2.824046 7.125560 4.716796 3.490235 0.000000 36 H 7.846222 8.838179 8.537202 5.234514 5.212477 37 H 9.101650 8.418678 9.218611 5.621529 6.806363 38 H 10.990845 9.141493 10.837563 6.998550 8.928207 39 H 9.422078 7.417895 9.465147 4.995639 8.072099 40 H 7.124497 6.528243 7.565088 2.751884 5.623884 41 H 3.367036 5.153571 4.130066 3.169734 4.522759 42 H 3.386796 7.792883 4.663344 6.930433 6.063204 43 H 2.135623 7.880947 3.960710 6.556435 4.572408 44 H 2.822174 5.161154 2.695140 3.633988 2.562068 45 H 4.114047 4.606102 3.796244 2.540244 3.070560 46 H 4.258788 7.390714 6.181449 2.647058 3.061418 47 H 4.432372 8.586988 6.758019 3.887983 2.512294 48 H 3.076389 7.832986 5.641095 3.742176 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726897 2.457288 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218912 8.789525 10.064163 7.331628 5.454519 42 H 11.095224 12.212024 13.878313 11.570466 9.507081 43 H 9.719895 11.124378 13.085672 11.528636 9.238322 44 H 5.985364 7.000021 8.945145 8.242326 6.076028 45 H 4.836767 5.447688 7.241228 6.598993 4.561681 46 H 5.816435 6.898896 8.475479 6.380531 4.040487 47 H 5.392969 7.007425 8.908442 7.556102 5.157908 48 H 6.714263 8.125772 9.936626 8.085513 5.700050 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476348 5.985451 4.539447 0.000000 45 H 4.538411 7.176926 6.087825 1.771893 0.000000 46 H 3.518056 6.435682 6.082397 4.762045 4.411716 47 H 4.911847 6.909033 6.005482 4.906301 4.853285 48 H 3.563990 5.171787 4.573252 4.423879 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665737976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241170853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000094 0.000019 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3518 3339. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1364 734. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000020 0.000001863 0.000001161 2 9 0.000000490 0.000001853 0.000001272 3 9 -0.000001544 -0.000000619 -0.000000759 4 8 -0.000000617 -0.000000384 0.000000010 5 7 0.000001807 -0.000000288 0.000000435 6 7 0.000001618 -0.000001278 -0.000000527 7 7 0.000002544 -0.000001216 -0.000000376 8 7 -0.000000340 0.000000487 0.000000535 9 7 -0.000000113 -0.000003362 -0.000002454 10 6 0.000001834 -0.000001811 -0.000000781 11 6 0.000001664 -0.000000872 0.000000156 12 6 0.000001147 0.000000085 0.000000457 13 6 -0.000000229 0.000000301 -0.000000009 14 6 -0.000000321 0.000001228 0.000000738 15 6 -0.000001741 0.000001381 0.000000591 16 6 -0.000000220 0.000001090 0.000000648 17 6 0.000000411 0.000001426 0.000000861 18 6 -0.000000176 0.000000317 0.000000229 19 6 -0.000000127 -0.000001945 -0.000000727 20 6 0.000000062 -0.000000264 -0.000000454 21 6 0.000000478 -0.000000390 -0.000000006 22 6 0.000000650 -0.000001115 -0.000000610 23 6 0.000000059 -0.000001991 -0.000001552 24 6 -0.000000733 -0.000001694 -0.000001063 25 6 -0.000000632 -0.000000927 -0.000000729 26 6 -0.000000427 0.000000543 0.000000205 27 6 -0.000000561 -0.000000117 -0.000000394 28 6 -0.000001332 0.000000034 -0.000000086 29 6 -0.000000695 0.000000711 0.000000148 30 6 -0.000000301 0.000001340 0.000000786 31 6 -0.000000281 0.000001369 0.000000795 32 1 0.000002301 -0.000002424 -0.000001115 33 1 0.000001626 0.000000083 0.000000188 34 1 -0.000000319 -0.000000398 -0.000000510 35 1 -0.000000346 0.000002071 0.000001020 36 1 0.000000407 0.000001545 0.000001025 37 1 0.000000907 0.000000221 0.000000336 38 1 0.000000908 -0.000001084 -0.000000449 39 1 -0.000001028 -0.000002224 -0.000001640 40 1 -0.000001021 -0.000000943 -0.000000822 41 1 -0.000001181 -0.000000562 -0.000000709 42 1 -0.000001058 0.000000742 0.000000294 43 1 -0.000000076 0.000001871 0.000001139 44 1 0.000001271 0.000000960 0.000000775 45 1 0.000001280 0.000000254 0.000000532 46 1 -0.000002017 0.000000824 0.000000069 47 1 -0.000002070 0.000001875 0.000000834 48 1 -0.000001977 0.000001434 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 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 0.000000918 RMS 0.000000105 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= -3.80D-09 DEPred=-4.17D-09 R= 9.12D-01 Trust test= 9.12D-01 RLast= 5.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00152 0.00237 0.00454 0.00461 Eigenvalues --- 0.00647 0.00719 0.00991 0.01439 0.01501 Eigenvalues --- 0.01597 0.01787 0.01842 0.01916 0.01935 Eigenvalues --- 0.02111 0.02134 0.02149 0.02164 0.02184 Eigenvalues --- 0.02208 0.02217 0.02236 0.02245 0.02253 Eigenvalues --- 0.02280 0.02319 0.02392 0.02436 0.02556 Eigenvalues --- 0.02771 0.03229 0.03459 0.03934 0.04414 Eigenvalues --- 0.04558 0.04844 0.04968 0.05223 0.05438 Eigenvalues --- 0.05576 0.05723 0.06267 0.06719 0.07254 Eigenvalues --- 0.07807 0.08190 0.08454 0.09162 0.11192 Eigenvalues --- 0.12530 0.13152 0.14142 0.14454 0.14900 Eigenvalues --- 0.15079 0.15597 0.15787 0.15970 0.15980 Eigenvalues --- 0.16004 0.16019 0.16099 0.16145 0.16659 Eigenvalues --- 0.17862 0.18638 0.19279 0.20860 0.21518 Eigenvalues --- 0.22009 0.22133 0.22158 0.22644 0.22788 Eigenvalues --- 0.23207 0.23698 0.24314 0.24751 0.24845 Eigenvalues --- 0.24959 0.25401 0.25670 0.26690 0.27756 Eigenvalues --- 0.28477 0.28672 0.28784 0.29428 0.30129 Eigenvalues --- 0.31852 0.33232 0.33679 0.33753 0.34293 Eigenvalues --- 0.34485 0.34613 0.34881 0.35170 0.35347 Eigenvalues --- 0.35509 0.35523 0.35566 0.35575 0.35597 Eigenvalues --- 0.35803 0.35877 0.36318 0.36634 0.37181 Eigenvalues --- 0.38356 0.39255 0.39940 0.40926 0.42107 Eigenvalues --- 0.42311 0.42890 0.43586 0.44233 0.44860 Eigenvalues --- 0.45026 0.45947 0.46103 0.47066 0.47696 Eigenvalues --- 0.48138 0.48554 0.49270 0.49683 0.50756 Eigenvalues --- 0.51999 0.53152 0.53447 0.55997 0.60142 Eigenvalues --- 0.61975 0.66503 1.28990 Eigenvalue 1 is 1.64D-05 Eigenvector: D76 D75 D74 D73 D18 1 -0.37177 -0.35025 -0.30088 -0.27936 0.18920 D17 D50 D19 D48 D52 1 0.17848 0.17519 0.16411 0.15900 0.15392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-7.26301091D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.09620 0.01899 0.10095 -0.18951 -0.02662 Iteration 1 RMS(Cart)= 0.00015997 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 0.00002 0.00002 2.71254 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64405 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63597 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00001 0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00002 0.00002 2.11323 A5 2.25531 0.00000 0.00000 -0.00002 -0.00002 2.25530 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89703 0.00000 0.00000 0.00001 0.00001 1.89704 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91343 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86972 0.00000 0.00000 0.00002 0.00002 1.86974 A24 1.91495 0.00000 0.00000 -0.00001 -0.00001 1.91494 A25 1.90813 0.00000 0.00000 0.00003 0.00003 1.90816 A26 1.92757 0.00000 0.00000 -0.00003 -0.00003 1.92754 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00002 0.00002 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 -0.00002 -0.00002 1.91480 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00001 0.00001 1.92522 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89862 A37 1.89674 0.00000 0.00000 -0.00001 0.00000 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00002 0.00002 2.14657 A41 2.15175 0.00000 0.00000 -0.00002 -0.00002 2.15173 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24736 0.00000 0.00000 -0.00001 -0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00001 0.00001 2.09915 A56 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09278 A59 2.09856 0.00000 0.00000 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0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08329 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 A85 3.14181 0.00000 0.00000 0.00006 0.00006 3.14187 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12757 0.00000 0.00000 -0.00002 -0.00002 3.12755 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00806 D4 -3.11316 0.00000 0.00000 0.00002 0.00002 -3.11314 D5 1.26608 0.00000 0.00000 0.00004 0.00004 1.26612 D6 -0.84724 0.00000 0.00000 0.00006 0.00006 -0.84718 D7 -2.94836 0.00000 0.00000 0.00008 0.00008 -2.94828 D8 0.00503 0.00000 0.00000 0.00002 0.00002 0.00505 D9 3.08677 0.00000 0.00000 0.00005 0.00005 3.08682 D10 -0.00601 0.00000 0.00000 -0.00002 -0.00002 -0.00602 D11 -3.13995 0.00000 0.00000 -0.00001 -0.00001 -3.13995 D12 -3.08142 0.00000 0.00000 -0.00005 -0.00005 -3.08147 D13 0.06782 0.00000 0.00000 -0.00004 -0.00004 0.06778 D14 -1.58159 0.00000 0.00000 0.00007 0.00007 -1.58152 D15 2.56001 0.00000 0.00000 0.00008 0.00008 2.56009 D16 0.51638 0.00000 0.00000 0.00006 0.00006 0.51645 D17 1.48720 0.00000 0.00000 0.00010 0.00010 1.48731 D18 -0.65439 0.00000 0.00000 0.00011 0.00011 -0.65428 D19 -2.69801 0.00000 0.00000 0.00009 0.00010 -2.69792 D20 -0.00261 0.00000 0.00000 -0.00003 -0.00003 -0.00264 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00082 0.00000 0.00000 0.00002 0.00002 -0.00080 D23 -3.13529 0.00000 0.00000 -0.00002 -0.00002 -3.13531 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13763 D26 -0.00855 0.00000 0.00000 -0.00001 -0.00001 -0.00856 D27 -3.13579 0.00000 0.00000 0.00002 0.00001 -3.13578 D28 0.01517 0.00000 0.00000 0.00002 0.00001 0.01519 D29 -3.13626 0.00000 0.00000 -0.00002 -0.00002 -3.13628 D30 0.95376 0.00000 0.00000 0.00009 0.00009 0.95385 D31 3.07581 0.00000 0.00000 0.00008 0.00009 3.07590 D32 -1.09104 0.00000 0.00000 0.00006 0.00006 -1.09098 D33 3.07766 0.00000 0.00000 0.00008 0.00009 3.07775 D34 -1.08347 0.00000 0.00000 0.00008 0.00008 -1.08339 D35 1.03286 0.00000 0.00000 0.00005 0.00006 1.03292 D36 -1.11039 0.00000 0.00000 0.00009 0.00009 -1.11030 D37 1.01166 0.00000 0.00000 0.00008 0.00009 1.01175 D38 3.12799 0.00000 0.00000 0.00006 0.00006 3.12805 D39 -1.04275 0.00000 0.00000 -0.00002 -0.00001 -1.04276 D40 1.08905 0.00000 0.00000 -0.00003 -0.00003 1.08902 D41 -3.13099 0.00000 0.00000 -0.00001 0.00000 -3.13099 D42 3.12802 0.00000 0.00000 0.00000 0.00000 3.12802 D43 -1.02337 0.00000 0.00000 -0.00001 -0.00001 -1.02338 D44 1.03977 0.00000 0.00000 0.00001 0.00001 1.03979 D45 1.02343 0.00000 0.00000 -0.00001 -0.00001 1.02342 D46 -3.12796 0.00000 0.00000 -0.00003 -0.00002 -3.12798 D47 -1.06482 0.00000 0.00000 0.00000 0.00000 -1.06481 D48 -0.02860 0.00000 0.00000 0.00010 0.00009 -0.02851 D49 -3.13841 0.00000 0.00000 0.00002 0.00002 -3.13839 D50 2.04359 0.00000 0.00000 0.00011 0.00010 2.04370 D51 -1.06622 0.00000 0.00000 0.00004 0.00003 -1.06619 D52 -2.13093 0.00000 -0.00001 0.00009 0.00009 -2.13084 D53 1.04245 0.00000 -0.00001 0.00002 0.00002 1.04246 D54 1.00724 0.00000 0.00000 0.00003 0.00003 1.00726 D55 3.10365 0.00000 0.00000 0.00003 0.00002 3.10367 D56 -1.08912 0.00000 0.00000 0.00003 0.00003 -1.08910 D57 -1.13136 0.00000 0.00000 0.00002 0.00002 -1.13134 D58 0.96506 0.00000 0.00000 0.00002 0.00002 0.96507 D59 3.05547 0.00000 0.00000 0.00002 0.00002 3.05549 D60 3.08521 0.00000 0.00000 0.00003 0.00002 3.08523 D61 -1.10156 0.00000 0.00000 0.00002 0.00002 -1.10154 D62 0.98885 0.00000 0.00000 0.00003 0.00003 0.98887 D63 2.36971 0.00000 0.00000 0.00004 0.00004 2.36975 D64 -0.78755 0.00000 0.00000 0.00001 0.00001 -0.78753 D65 -1.76448 0.00000 0.00000 0.00003 0.00004 -1.76444 D66 1.36145 0.00000 0.00000 0.00000 0.00001 1.36146 D67 0.30968 0.00000 0.00000 0.00002 0.00002 0.30970 D68 -2.84758 0.00000 0.00001 -0.00001 -0.00001 -2.84759 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13761 0.00000 0.00000 0.00003 0.00003 3.13764 D71 3.10451 0.00000 0.00000 -0.00003 -0.00003 3.10448 D72 -0.02641 0.00000 0.00000 0.00001 0.00001 -0.02640 D73 2.83190 0.00000 0.00000 -0.00015 -0.00016 2.83174 D74 -0.30745 0.00000 0.00000 -0.00017 -0.00017 -0.30762 D75 -0.32086 0.00000 0.00000 -0.00020 -0.00020 -0.32106 D76 2.82298 0.00000 0.00000 -0.00021 -0.00021 2.82277 D77 3.13268 0.00000 0.00000 -0.00002 -0.00002 3.13267 D78 -0.02738 0.00000 0.00000 -0.00003 -0.00003 -0.02741 D79 -0.01115 0.00000 0.00000 0.00000 0.00000 -0.01115 D80 3.11197 0.00000 0.00000 -0.00002 -0.00002 3.11196 D81 -3.13633 0.00000 0.00000 0.00002 0.00002 -3.13630 D82 -0.00131 0.00000 0.00000 0.00002 0.00002 -0.00129 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 0.00000 -0.00001 -0.00001 3.13922 D87 -3.11609 0.00000 0.00000 0.00001 0.00001 -3.11608 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01586 D89 3.13789 0.00000 0.00000 0.00001 0.00001 3.13791 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00002 0.00002 0.00595 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13161 D93 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D94 0.00329 0.00000 0.00000 -0.00001 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 -0.00005 -0.00005 -3.10977 D102 0.02732 0.00000 0.00000 -0.00005 -0.00005 0.02726 D103 0.00179 0.00000 0.00000 0.00002 0.00002 0.00181 D104 3.13883 0.00000 0.00000 0.00002 0.00002 3.13885 D105 -0.02204 0.00000 0.00000 0.00004 0.00004 -0.02200 D106 3.10882 0.00000 0.00000 0.00004 0.00004 3.10886 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13283 D108 -0.00194 0.00000 0.00000 -0.00003 -0.00003 -0.00197 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 -0.00002 -0.00002 -3.14039 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00002 0.00002 3.13176 D122 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000729 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-5.716211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927841 6.677660 2 9 0 -2.006091 10.812598 2.835549 3 9 0 2.413105 9.468034 0.000788 4 8 0 1.073098 8.393462 4.472421 5 7 0 1.116852 11.170701 5.083996 6 7 0 2.152706 10.907697 5.912704 7 7 0 2.697363 12.553625 4.461016 8 7 0 -0.511475 7.358146 6.486407 9 7 0 3.789918 4.280941 11.977953 10 6 0 3.071258 11.761553 5.500671 11 6 0 1.461696 12.147298 4.227263 12 6 0 -0.104859 10.396370 5.145723 13 6 0 -0.064290 9.169141 4.194013 14 6 0 -1.365150 8.319775 4.372556 15 6 0 -1.373936 7.104630 3.433852 16 6 0 -1.499523 7.859520 5.800708 17 6 0 -2.209308 7.235506 8.040770 18 6 0 -0.891021 7.006879 7.765466 19 6 0 2.997836 4.743378 11.267972 20 6 0 0.109580 6.428500 8.681386 21 6 0 -0.108351 6.398024 10.064252 22 6 0 0.832888 5.843023 10.916274 23 6 0 2.017423 5.315393 10.389330 24 6 0 2.251044 5.348017 9.010189 25 6 0 1.300329 5.901854 8.167148 26 6 0 0.063091 9.652222 2.751877 27 6 0 1.188637 9.324840 1.997866 28 6 0 1.314170 9.798724 0.702212 29 6 0 0.354146 10.599355 0.106066 30 6 0 -0.774419 10.932085 0.846894 31 6 0 -0.898380 10.457625 2.141445 32 1 0 4.042923 11.819247 5.970538 33 1 0 0.790848 12.526926 3.470115 34 1 0 0.903541 7.945503 5.320900 35 1 0 -2.219611 8.957511 4.136197 36 1 0 -2.757864 7.021838 8.945955 37 1 0 -1.011407 6.825244 10.485998 38 1 0 0.658370 5.824919 11.985837 39 1 0 3.169585 4.939296 8.604915 40 1 0 1.474988 5.923377 7.097965 41 1 0 1.961688 8.704596 2.431020 42 1 0 0.486780 10.952601 -0.909246 43 1 0 -1.557536 11.555418 0.432284 44 1 0 -0.946572 11.045002 4.901450 45 1 0 -0.209669 10.061764 6.178112 46 1 0 -0.495042 6.482320 3.615061 47 1 0 -2.270785 6.503615 3.600137 48 1 0 -1.365030 7.427072 2.390293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904839 0.000000 3 F 8.727988 5.419687 0.000000 4 O 4.648901 4.244169 4.790179 0.000000 5 N 5.472296 3.864781 5.515283 2.844116 0.000000 6 N 5.995168 5.174313 6.090253 3.092142 1.352376 7 N 7.660977 5.272172 5.430958 4.466018 2.190570 8 N 2.553162 5.243651 7.420784 2.763854 4.376503 9 N 9.348781 12.642777 13.124558 8.979251 10.106469 10 C 7.270265 5.812303 5.995174 4.048948 2.083849 11 C 6.606947 3.967851 5.093792 3.781850 1.344117 12 C 4.096497 3.020733 5.802784 2.419206 1.447749 13 C 4.035607 2.883916 4.879545 1.404578 2.488656 14 C 2.848984 2.997893 5.891185 2.441405 3.846331 15 C 3.717665 3.808755 5.631455 2.954266 5.045784 16 C 1.733179 4.215382 7.178791 2.944116 4.280539 17 C 1.717971 6.319115 9.538982 4.984794 5.940674 18 C 2.539571 6.327003 8.790037 4.077319 5.344086 19 C 8.191506 11.531716 12.231668 7.950299 9.115379 20 C 3.986022 7.607246 9.481443 4.743926 6.036910 21 C 4.704255 8.680094 10.819243 6.053609 7.005892 22 C 6.078571 9.902252 11.609721 6.934384 7.904445 23 C 6.760532 10.171900 11.194766 6.736177 7.952499 24 C 6.292472 9.279602 9.908082 5.590495 7.113721 25 C 4.975447 7.967043 8.980275 4.462147 6.107392 26 C 5.265396 2.373813 3.622841 2.358996 2.975730 27 C 6.429416 3.622351 2.346944 2.646551 3.596742 28 C 7.599810 4.074703 1.344994 4.030801 4.595791 29 C 7.843826 3.614730 2.351655 4.944483 5.068328 30 C 6.924233 2.342230 3.608275 4.796078 4.646168 31 C 5.600366 1.354551 4.065420 3.685233 3.637066 32 H 8.071306 6.887094 6.619850 4.774957 3.125453 33 H 6.764372 3.341327 4.901506 4.262605 2.133128 34 H 4.125944 4.781544 5.735894 0.974338 3.240915 35 H 2.849077 2.275659 6.230915 3.357548 4.114428 36 H 2.453824 7.229944 10.617853 6.047325 6.865947 37 H 4.432324 8.684340 11.342453 6.554966 7.252180 38 H 6.777230 10.756583 12.648825 7.951154 8.742025 39 H 7.114916 9.724654 9.752576 5.779622 7.445871 40 H 4.914939 7.361426 7.988402 3.627164 5.631940 41 H 6.571554 4.511162 2.587013 2.248047 3.719369 42 H 8.877981 4.500833 2.596697 5.987930 6.030217 43 H 7.363717 2.555125 4.506590 5.765492 5.379478 44 H 4.130267 2.333354 6.147418 3.360625 2.075293 45 H 3.542540 3.868283 6.737268 2.708893 2.046091 46 H 4.208132 4.652119 5.516772 2.616599 5.170772 47 H 3.467136 4.384289 6.609229 3.938776 5.954798 48 H 4.613271 3.474334 4.914220 3.348677 5.237417 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.475076 6.433650 0.000000 9 N 9.131352 11.230998 7.624189 0.000000 10 C 1.320068 1.359433 5.761740 9.921250 0.000000 11 C 2.203365 1.321596 5.650939 11.285982 2.088315 12 C 2.438507 3.602086 3.345680 9.962286 3.475260 13 C 3.300234 4.376385 2.955460 9.966902 4.273127 14 C 4.630843 5.868333 2.474238 10.036382 5.727146 15 C 5.748498 6.879105 3.182169 10.374983 6.761540 16 C 4.758435 6.437643 1.302996 8.884975 6.017302 17 C 6.086116 8.072945 2.305151 7.760256 7.404159 18 C 5.283312 7.386629 1.379651 6.861995 6.590590 19 C 8.209261 10.364598 6.481948 1.159877 9.084158 20 C 5.648289 7.875614 2.463308 5.387416 6.879675 21 C 6.533367 8.784060 3.726302 4.831231 7.726812 22 C 7.240756 9.496252 4.870999 3.508745 8.328748 23 C 7.164660 9.380791 5.079467 2.595294 8.158586 24 C 6.365070 8.533168 4.247541 3.509189 7.356827 25 C 5.555855 7.741652 2.868503 4.831940 6.677002 26 C 3.991683 4.275357 4.420365 11.307536 4.588487 27 C 4.331376 4.332252 5.187028 11.480841 4.663848 28 C 5.392791 4.861204 6.538067 12.795218 5.474054 29 C 6.086620 5.317464 7.208571 13.880511 6.151030 30 C 5.850734 5.267309 6.681787 13.746685 6.093841 31 C 4.871764 4.764766 5.351183 12.525512 5.361218 32 H 2.099331 2.151394 6.396100 9.642568 1.080849 33 H 3.231532 2.148813 6.124569 12.221865 3.147892 34 H 3.268829 5.019162 1.925010 8.128748 4.392443 35 H 5.106501 6.100342 3.316501 10.930594 6.141477 36 H 6.958032 8.970778 3.347947 7.718742 8.265201 37 H 6.898772 9.103282 4.065790 5.634903 8.117191 38 H 8.059194 10.298345 5.827783 3.491494 9.117183 39 H 6.625998 8.681757 4.887649 3.492224 7.495945 40 H 5.167939 7.239329 2.525590 5.645421 6.259691 41 H 4.124593 4.413290 4.937168 10.679657 4.472012 42 H 7.022559 6.024091 8.283254 14.882932 6.958518 43 H 6.649845 5.944011 7.440681 14.656594 6.867079 44 H 3.262976 3.968398 4.036621 10.874914 4.124981 45 H 2.523263 4.196263 2.737824 9.113329 3.756686 46 H 5.645679 6.911427 3.001994 9.651161 6.644119 47 H 6.656664 7.875673 3.486538 10.576398 7.732746 48 H 6.074257 6.860938 4.184669 11.331146 6.938504 11 12 13 14 15 11 C 0.000000 12 C 2.522580 0.000000 13 C 3.346514 1.553541 0.000000 14 C 4.760473 2.549190 1.563822 0.000000 15 C 5.839419 3.921302 2.560317 1.535519 0.000000 16 C 5.443307 2.968114 2.521204 1.506489 2.487496 17 C 7.221136 4.775046 4.810154 3.917146 4.683873 18 C 6.669188 4.355429 4.256071 3.668833 4.359546 19 C 10.331957 8.891849 8.888469 8.909154 9.276925 20 C 7.373743 5.318918 5.260975 4.931304 5.494960 21 C 8.342041 6.338669 6.491590 6.137433 6.786988 22 C 9.213151 7.410236 7.553593 7.333888 7.902427 23 C 9.217095 7.603673 7.587283 7.527927 7.942378 24 C 8.350429 6.780136 6.569421 6.589070 6.879077 25 C 7.386088 5.595019 5.321949 5.229727 5.567985 26 C 3.218425 2.512461 1.526221 2.538088 3.003392 27 C 3.607082 3.567956 2.533205 3.629206 3.682142 28 C 4.238342 4.702725 3.806469 4.778858 4.684647 29 C 4.539499 5.064586 4.351082 5.133752 5.125772 30 C 4.231294 4.383518 3.849086 4.427575 4.658453 31 C 3.574296 3.107911 2.562993 3.125081 3.624782 32 H 3.131989 4.461950 5.200798 6.636800 7.616085 33 H 1.080475 2.854684 3.539776 4.812780 5.838570 34 H 4.377518 2.655995 1.924541 2.487246 3.074885 35 H 4.871863 2.749842 2.166458 1.092097 2.154443 36 H 8.145004 5.733034 5.869174 4.953814 5.683783 37 H 8.579759 6.487936 6.780852 6.303406 7.066983 38 H 10.040582 8.262436 8.509911 8.263231 8.882814 39 H 8.604419 7.243456 6.914159 7.064299 7.216103 40 H 6.854072 5.129799 4.619231 4.608358 4.789306 41 H 3.915186 3.808193 2.725534 3.871111 3.833008 42 H 5.362974 6.109180 5.433937 6.185375 6.093575 43 H 4.885483 5.066573 4.698373 5.102170 5.371465 44 H 2.733009 1.090354 2.190376 2.807455 4.226467 45 H 3.308886 1.090309 2.180495 2.762190 4.198943 46 H 6.024582 4.220777 2.782038 2.169591 1.092044 47 H 6.795282 4.715253 3.510888 2.171460 1.092340 48 H 5.800463 4.242306 2.824913 2.174002 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734828 6.613613 5.702122 0.000000 20 C 3.596573 2.537496 1.474664 4.227539 0.000000 21 C 4.716900 3.034778 2.503536 3.719569 1.400265 22 C 5.972890 4.411631 3.775448 2.453551 2.420884 23 C 6.316403 5.202675 4.266713 1.435417 2.792122 24 C 5.538517 4.939345 3.764801 2.453747 2.421038 25 C 4.155919 3.756614 2.486854 3.720041 1.399885 26 C 3.866641 6.243133 5.748413 10.258331 6.749342 27 C 4.882107 7.240720 6.554627 10.497516 7.363598 28 C 6.137756 8.534602 7.908656 11.833281 8.745094 29 C 6.585722 8.991458 8.551184 12.879042 9.538971 30 C 5.874241 8.214344 7.955343 12.693655 9.079813 31 C 4.527883 6.848548 6.598281 11.451053 7.747300 32 H 6.813736 8.024147 7.122111 8.900727 7.202780 33 H 5.697556 7.608610 7.193723 11.236591 8.050607 34 H 2.452004 4.194236 3.174487 7.071587 3.771543 35 H 2.120072 4.267446 4.329170 9.789938 5.699103 36 H 3.489658 1.079782 2.208819 6.611447 2.940116 37 H 4.822855 2.753619 2.729244 4.584723 2.161167 38 H 6.859441 5.077094 4.648567 2.675475 3.403657 39 H 6.179956 5.875655 4.633367 2.675771 3.403999 40 H 3.778789 4.023009 2.686547 4.593520 2.150979 41 H 4.903971 7.143160 6.283034 9.739434 6.904926 42 H 7.650885 10.059248 9.629003 13.897644 10.610844 43 H 6.517898 8.773568 8.654999 13.585560 9.854554 44 H 3.355848 5.095301 4.950971 9.787820 6.059329 45 H 2.579930 3.931385 3.509453 8.029943 4.423676 46 H 2.771771 4.805507 4.202122 8.590179 5.102560 47 H 2.697375 4.500963 4.416672 9.468500 5.611673 48 H 3.440353 5.716415 5.412369 10.249391 6.538309 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407630 1.399710 0.000000 24 C 2.789320 2.426800 1.399169 0.000000 25 C 2.414449 2.789203 2.407541 1.386114 0.000000 26 C 8.005625 9.042122 8.997677 7.904415 6.702326 27 C 8.678422 9.580584 9.336981 8.131205 7.056156 28 C 10.061617 10.963862 10.697434 9.471484 8.420871 29 C 10.818067 11.820004 11.680423 10.509908 9.377784 30 C 10.293739 11.396245 11.419269 10.342853 9.121070 31 C 8.937303 10.064266 10.147515 9.121765 7.867558 32 H 7.961234 8.395230 8.119637 7.370694 6.882039 33 H 9.047356 10.006078 10.069073 9.184841 8.137153 34 H 5.090973 5.977760 5.817834 4.708879 3.526339 35 H 6.793396 8.061466 8.385652 7.534653 6.162433 36 H 2.942729 4.262073 5.272444 5.281569 4.281336 37 H 1.084388 2.133382 3.385677 3.873474 3.402034 38 H 2.146811 1.083859 2.157656 3.408597 3.873037 39 H 3.873295 3.408703 2.157095 1.083982 2.147621 40 H 3.395749 3.872755 3.390717 2.142405 1.083569 41 H 8.238421 9.025649 8.650116 7.391604 6.418405 42 H 11.896051 12.886835 12.719231 11.529058 10.418870 43 H 11.021509 12.176191 12.282549 11.252446 9.997914 44 H 6.996539 8.148937 8.469387 7.717650 6.493483 45 H 5.341848 6.429220 6.724756 6.024547 4.851928 46 H 6.461324 7.448477 7.318806 6.159142 4.927656 47 H 6.817042 7.974649 8.117496 7.144998 5.828599 48 H 7.843969 8.946084 8.937829 7.824416 6.542361 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825259 2.428924 1.384935 0.000000 30 C 2.443038 2.785958 2.380682 1.390394 0.000000 31 C 1.394894 2.378962 2.720464 2.394093 1.384320 32 H 5.558312 5.491005 6.267684 7.034717 7.088411 33 H 3.051134 3.546704 3.921510 3.901675 3.445993 34 H 3.196737 3.609211 4.993529 5.877012 5.634887 35 H 2.758568 4.040241 4.998750 5.055872 4.099638 36 H 7.296802 8.315926 9.604784 10.031296 9.209717 37 H 8.304395 9.117925 10.486771 11.128865 10.480202 38 H 10.013422 10.596707 11.980877 12.806903 12.337426 39 H 8.131423 8.173753 9.460937 10.592139 10.566720 40 H 5.897985 6.137015 7.479963 8.485736 8.320029 41 H 2.146069 1.081634 2.145967 3.402898 3.867485 42 H 3.908238 3.404925 2.147744 1.083159 2.162192 43 H 3.410146 3.868849 3.377208 2.162176 1.083382 44 H 2.753166 3.993604 4.929277 4.988605 4.059780 45 H 3.461388 4.469090 5.690058 6.121816 5.431232 46 H 3.332398 3.678316 4.770375 5.475778 5.247971 47 H 4.010019 4.742803 5.666358 5.989481 5.425016 48 H 2.668626 3.205735 3.956320 4.270438 3.875050 31 32 33 34 35 31 C 0.000000 32 H 6.397847 0.000000 33 H 2.983432 4.162801 0.000000 34 H 4.434705 5.028285 4.942423 0.000000 35 H 2.824009 7.125564 4.716699 3.490238 0.000000 36 H 7.846252 8.838493 8.537223 5.234507 5.212516 37 H 9.101567 8.418771 9.218455 5.621409 6.806342 38 H 10.990791 9.141718 10.837526 6.998455 8.928200 39 H 9.422141 7.418652 9.465553 4.995697 8.072108 40 H 7.124561 6.528911 7.565461 2.752000 5.623887 41 H 3.367039 5.153715 4.130471 3.169749 4.522705 42 H 3.386796 7.792859 4.663664 6.930444 6.063121 43 H 2.135619 7.880799 3.960701 6.556444 4.572355 44 H 2.822227 5.161149 2.695078 3.633972 2.562003 45 H 4.114087 4.606123 3.796223 2.540198 3.070612 46 H 4.258787 7.390818 6.181568 2.647040 3.061420 47 H 4.432321 8.587063 6.758016 3.887982 2.512287 48 H 3.076351 7.832963 5.641129 3.742144 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336770 0.000000 38 H 4.726960 2.457300 0.000000 39 H 6.291895 4.957415 4.303622 0.000000 40 H 4.747497 4.298173 4.956597 2.472038 0.000000 41 H 8.218895 8.789422 10.064081 7.331677 5.454580 42 H 11.095207 12.211930 13.878247 11.570504 9.507107 43 H 9.719914 11.124296 13.085620 11.528688 9.238365 44 H 5.985370 6.999838 8.945035 8.242454 6.076157 45 H 4.836880 5.447543 7.241134 6.599122 4.561847 46 H 5.816346 6.898841 8.475402 6.380365 4.040304 47 H 5.392919 7.007464 8.908454 7.555959 5.157741 48 H 6.714232 8.125742 9.936575 8.085376 5.699911 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950461 2.518396 0.000000 44 H 4.476439 5.985585 4.539521 0.000000 45 H 4.538435 7.176996 6.087880 1.771906 0.000000 46 H 3.517952 6.435584 6.082374 4.762011 4.411698 47 H 4.911718 6.908848 6.005391 4.906236 4.853306 48 H 3.563815 5.171606 4.573193 4.423849 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774681 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318793 0.0729682 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4565988658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4141425072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000027 0.000017 -0.000039 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3645 3466. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3653 3549. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000489 0.000002242 0.000001463 2 9 0.000002953 0.000001773 -0.000000104 3 9 0.000000265 -0.000001434 -0.000001703 4 8 -0.000000174 0.000000129 -0.000006978 5 7 0.000001387 0.000002585 -0.000006582 6 7 -0.000001134 0.000004209 -0.000000237 7 7 0.000003671 0.000000211 -0.000000518 8 7 0.000001164 0.000001309 -0.000000252 9 7 0.000005214 -0.000003895 0.000002156 10 6 0.000009060 -0.000006490 0.000000449 11 6 -0.000002907 -0.000002770 0.000001831 12 6 -0.000000537 -0.000000503 0.000001145 13 6 -0.000001639 -0.000001227 0.000001062 14 6 -0.000003815 -0.000001070 -0.000000763 15 6 -0.000001129 -0.000001139 0.000000129 16 6 0.000002032 0.000001706 0.000001350 17 6 0.000000159 0.000002873 -0.000000128 18 6 -0.000000768 -0.000001511 -0.000000085 19 6 -0.000010933 -0.000000005 -0.000010724 20 6 -0.000000709 -0.000000527 -0.000001233 21 6 0.000000542 -0.000000002 0.000003705 22 6 0.000002050 -0.000001574 0.000001134 23 6 0.000001796 -0.000001463 -0.000000891 24 6 0.000002208 -0.000002776 0.000000555 25 6 0.000001722 -0.000002123 -0.000000381 26 6 -0.000001904 0.000000381 0.000001263 27 6 -0.000002822 0.000002276 0.000002100 28 6 -0.000000122 0.000000162 0.000000103 29 6 -0.000002660 0.000000591 0.000002040 30 6 -0.000002425 0.000001252 0.000001290 31 6 0.000003123 0.000000446 0.000003808 32 1 0.000002678 -0.000002218 0.000000052 33 1 0.000000955 -0.000001202 0.000001196 34 1 -0.000001479 -0.000000603 0.000001345 35 1 0.000001266 0.000001716 0.000002062 36 1 -0.000000392 0.000001963 0.000002140 37 1 0.000000090 -0.000000082 0.000000711 38 1 -0.000000263 -0.000000780 -0.000001066 39 1 -0.000001201 -0.000001986 -0.000002389 40 1 -0.000000205 -0.000001267 -0.000000597 41 1 -0.000000321 -0.000001288 -0.000000525 42 1 -0.000000769 0.000001565 -0.000001001 43 1 0.000000216 0.000001695 0.000000646 44 1 0.000002690 0.000001578 0.000002493 45 1 -0.000000115 0.000000988 -0.000001193 46 1 -0.000002753 0.000001618 0.000000050 47 1 -0.000001222 0.000002979 0.000001101 48 1 -0.000002357 0.000001685 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010933 RMS 0.000002447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007540 RMS 0.000001481 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= 1.93D-09 DEPred=-5.72D-11 R=-3.37D+01 Trust test=-3.37D+01 RLast= 5.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00199 0.00241 0.00334 0.00463 Eigenvalues --- 0.00660 0.00831 0.00874 0.01441 0.01497 Eigenvalues --- 0.01667 0.01768 0.01890 0.01941 0.01953 Eigenvalues --- 0.02113 0.02130 0.02149 0.02158 0.02192 Eigenvalues --- 0.02206 0.02223 0.02232 0.02241 0.02260 Eigenvalues --- 0.02294 0.02353 0.02412 0.02473 0.02514 Eigenvalues --- 0.02733 0.03119 0.03499 0.03800 0.04470 Eigenvalues --- 0.04830 0.04987 0.05036 0.05288 0.05438 Eigenvalues --- 0.05597 0.05774 0.06012 0.06282 0.07012 Eigenvalues --- 0.08025 0.08391 0.08598 0.09219 0.11389 Eigenvalues --- 0.12885 0.13530 0.14383 0.14681 0.14984 Eigenvalues --- 0.15503 0.15728 0.15854 0.15962 0.15990 Eigenvalues --- 0.16003 0.16035 0.16065 0.16667 0.17754 Eigenvalues --- 0.18013 0.18803 0.19408 0.20868 0.21251 Eigenvalues --- 0.21470 0.22006 0.22195 0.22456 0.22809 Eigenvalues --- 0.23241 0.23649 0.24012 0.24380 0.24763 Eigenvalues --- 0.24844 0.25313 0.25454 0.25763 0.26069 Eigenvalues --- 0.27599 0.28479 0.29181 0.29870 0.30828 Eigenvalues --- 0.31195 0.32710 0.33452 0.34380 0.34428 Eigenvalues --- 0.34577 0.34833 0.34966 0.35282 0.35371 Eigenvalues --- 0.35515 0.35518 0.35566 0.35591 0.35618 Eigenvalues --- 0.35873 0.36018 0.36197 0.36343 0.37157 Eigenvalues --- 0.38109 0.39082 0.40454 0.40744 0.41774 Eigenvalues --- 0.42339 0.42784 0.43558 0.44099 0.44720 Eigenvalues --- 0.45415 0.45817 0.46235 0.47353 0.47706 Eigenvalues --- 0.48444 0.48886 0.49399 0.49996 0.50710 Eigenvalues --- 0.51494 0.52803 0.53275 0.55694 0.58547 Eigenvalues --- 0.60404 0.63392 1.29678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.10035553D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01521 0.71539 0.03366 0.11318 0.12255 Iteration 1 RMS(Cart)= 0.00016209 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 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24650 0.00000 -0.00001 0.00000 -0.00001 3.24649 R3 2.55973 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56896 R12 2.49745 0.00001 0.00001 0.00000 0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60716 0.00000 0.00001 0.00000 0.00001 2.60717 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06039 0.00000 -0.00001 0.00000 -0.00001 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00001 0.00000 0.00000 2.78672 R32 2.71254 -0.00001 -0.00002 0.00000 -0.00002 2.71253 R33 2.64612 0.00000 0.00001 0.00000 0.00001 2.64613 R34 2.64540 0.00000 0.00001 0.00000 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64405 0.00000 -0.00001 0.00000 -0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63597 0.00000 -0.00001 0.00000 -0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 -0.00001 0.00000 -0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11323 0.00000 -0.00002 0.00000 -0.00002 2.11321 A5 2.25530 0.00000 0.00002 0.00000 0.00002 2.25531 A6 1.78843 0.00000 0.00001 0.00000 0.00001 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 -0.00001 0.00000 -0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89704 0.00000 -0.00001 0.00000 -0.00001 1.89703 A21 1.91343 0.00000 0.00001 0.00000 0.00001 1.91345 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86974 0.00000 -0.00002 0.00000 -0.00002 1.86972 A24 1.91494 0.00000 0.00001 0.00000 0.00001 1.91495 A25 1.90816 0.00000 -0.00003 0.00000 -0.00003 1.90813 A26 1.92754 0.00000 0.00003 0.00000 0.00003 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92663 0.00000 -0.00002 0.00000 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91480 0.00000 0.00002 0.00000 0.00002 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88998 0.00000 -0.00001 0.00000 -0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92522 0.00000 -0.00001 0.00000 -0.00001 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14657 0.00000 -0.00002 0.00000 -0.00002 2.14654 A41 2.15173 0.00000 0.00002 0.00000 0.00002 2.15175 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10967 0.00000 -0.00001 0.00000 -0.00001 2.10966 A44 2.24736 0.00000 0.00001 0.00000 0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 -0.00001 0.00000 -0.00001 2.09914 A56 2.09609 0.00000 0.00001 0.00000 0.00001 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 -0.00001 0.00000 -0.00001 2.09278 A59 2.09855 0.00000 0.00001 0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09580 0.00000 0.00001 0.00000 0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00001 0.00000 0.00001 2.08530 A65 2.09152 0.00000 -0.00001 0.00000 -0.00001 2.09151 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 -0.00001 0.00000 -0.00001 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14187 0.00000 -0.00005 0.00000 -0.00005 3.14182 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12755 0.00000 0.00002 0.00000 0.00002 3.12757 D3 0.00806 0.00000 -0.00001 0.00000 -0.00001 0.00805 D4 -3.11314 0.00000 -0.00002 0.00000 -0.00002 -3.11317 D5 1.26612 0.00000 -0.00004 0.00000 -0.00004 1.26607 D6 -0.84718 0.00000 -0.00006 0.00000 -0.00006 -0.84724 D7 -2.94828 0.00000 -0.00008 0.00000 -0.00008 -2.94836 D8 0.00505 0.00000 -0.00002 0.00000 -0.00002 0.00503 D9 3.08682 0.00000 -0.00006 0.00000 -0.00006 3.08676 D10 -0.00602 0.00000 0.00002 0.00000 0.00002 -0.00601 D11 -3.13995 0.00000 0.00001 0.00000 0.00001 -3.13995 D12 -3.08147 0.00000 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0.00000 -0.00002 0.00000 -0.00002 -3.13841 D50 2.04370 0.00000 -0.00010 0.00000 -0.00010 2.04359 D51 -1.06619 0.00000 -0.00003 0.00000 -0.00003 -1.06622 D52 -2.13084 0.00000 -0.00009 0.00000 -0.00009 -2.13093 D53 1.04246 0.00000 -0.00002 0.00000 -0.00002 1.04245 D54 1.00726 0.00000 -0.00003 -0.00001 -0.00004 1.00723 D55 3.10367 0.00000 -0.00003 -0.00001 -0.00004 3.10364 D56 -1.08910 0.00000 -0.00003 -0.00001 -0.00004 -1.08914 D57 -1.13134 0.00000 -0.00002 -0.00001 -0.00003 -1.13137 D58 0.96507 0.00000 -0.00002 -0.00001 -0.00003 0.96504 D59 3.05549 0.00000 -0.00003 -0.00001 -0.00003 3.05546 D60 3.08523 0.00000 -0.00003 -0.00001 -0.00004 3.08520 D61 -1.10154 0.00000 -0.00003 -0.00001 -0.00003 -1.10158 D62 0.98887 0.00000 -0.00003 -0.00001 -0.00004 0.98884 D63 2.36975 0.00000 -0.00003 0.00000 -0.00003 2.36972 D64 -0.78753 0.00000 0.00000 0.00000 -0.00001 -0.78754 D65 -1.76444 0.00000 -0.00003 0.00000 -0.00003 -1.76447 D66 1.36146 0.00000 0.00000 0.00000 0.00000 1.36146 D67 0.30970 0.00000 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D86 3.13922 0.00000 0.00001 0.00000 0.00001 3.13923 D87 -3.11608 0.00000 -0.00001 0.00000 -0.00001 -3.11609 D88 0.01586 0.00000 -0.00001 0.00000 -0.00001 0.01586 D89 3.13791 0.00000 -0.00001 0.00000 -0.00001 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00595 0.00000 -0.00002 0.00000 -0.00002 0.00593 D92 -3.13161 0.00000 -0.00001 0.00000 -0.00001 -3.13162 D93 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14151 D94 0.00329 0.00000 0.00001 0.00000 0.00001 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10977 0.00000 0.00005 0.00000 0.00005 -3.10972 D102 0.02726 0.00000 0.00005 0.00000 0.00005 0.02731 D103 0.00181 0.00000 -0.00002 0.00000 -0.00002 0.00179 D104 3.13885 0.00000 -0.00002 0.00000 -0.00002 3.13883 D105 -0.02200 0.00000 -0.00004 0.00000 -0.00004 -0.02203 D106 3.10886 0.00000 -0.00004 0.00000 -0.00004 3.10882 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13280 D108 -0.00197 0.00000 0.00003 0.00000 0.00003 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14115 D119 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13176 0.00000 -0.00003 0.00000 -0.00003 3.13174 D122 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D123 -0.00873 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000740 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-1.955510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927864 6.677671 2 9 0 -2.006176 10.812534 2.835532 3 9 0 2.413162 9.468302 0.000840 4 8 0 1.073024 8.393382 4.472316 5 7 0 1.116877 11.170562 5.083991 6 7 0 2.152649 10.907513 5.912785 7 7 0 2.697575 12.553272 4.461013 8 7 0 -0.511493 7.358106 6.486380 9 7 0 3.790020 4.281228 11.978003 10 6 0 3.071330 11.761226 5.500743 11 6 0 1.461873 12.147062 4.227216 12 6 0 -0.104891 10.396314 5.145681 13 6 0 -0.064360 9.169082 4.193961 14 6 0 -1.365218 8.319721 4.372527 15 6 0 -1.374033 7.104584 3.433813 16 6 0 -1.499546 7.859480 5.800689 17 6 0 -2.209299 7.235555 8.040783 18 6 0 -0.891024 7.006877 7.765458 19 6 0 2.997892 4.743571 11.268007 20 6 0 0.109588 6.428525 8.681388 21 6 0 -0.108419 6.397921 10.064244 22 6 0 0.832835 5.842968 10.916277 23 6 0 2.017462 5.315518 10.389357 24 6 0 2.251163 5.348266 9.010235 25 6 0 1.300429 5.902050 8.167181 26 6 0 0.063024 9.652209 2.751846 27 6 0 1.188615 9.324927 1.997860 28 6 0 1.314182 9.798901 0.702241 29 6 0 0.354143 10.599528 0.106110 30 6 0 -0.774463 10.932166 0.846918 31 6 0 -0.898443 10.457625 2.141438 32 1 0 4.042967 11.818856 5.970677 33 1 0 0.791105 12.526701 3.470005 34 1 0 0.903501 7.945448 5.320818 35 1 0 -2.219678 8.957468 4.136203 36 1 0 -2.757847 7.021949 8.945991 37 1 0 -1.011555 6.824992 10.485974 38 1 0 0.658249 5.824761 11.985826 39 1 0 3.169774 4.939684 8.604980 40 1 0 1.475153 5.923666 7.098011 41 1 0 1.961678 8.704687 2.431001 42 1 0 0.486801 10.952850 -0.909175 43 1 0 -1.557586 11.555494 0.432316 44 1 0 -0.946553 11.045003 4.901392 45 1 0 -0.209758 10.061721 6.178066 46 1 0 -0.495120 6.482292 3.614970 47 1 0 -2.270864 6.503558 3.600144 48 1 0 -1.365193 7.427040 2.390255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904793 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648884 4.244152 4.790149 0.000000 5 N 5.472227 3.864869 5.515112 2.844081 0.000000 6 N 5.995011 5.174393 6.090179 3.092151 1.352375 7 N 7.660914 5.272346 5.430568 4.465868 2.190570 8 N 2.553165 5.243647 7.420833 2.763864 4.376426 9 N 9.348777 12.642730 13.124553 8.979265 10.106237 10 C 7.270134 5.812439 5.994966 4.048860 2.083856 11 C 6.606925 3.968012 5.093423 3.781718 1.344112 12 C 4.096449 3.020747 5.802688 2.419223 1.447751 13 C 4.035573 2.883906 4.879540 1.404576 2.488653 14 C 2.848970 2.997882 5.891268 2.441394 3.846332 15 C 3.717684 3.808731 5.631635 2.954247 5.045780 16 C 1.733180 4.215371 7.178847 2.944103 4.280489 17 C 1.717968 6.319072 9.539025 4.984793 5.940568 18 C 2.539573 6.326987 8.790083 4.077335 5.343988 19 C 8.191498 11.531680 12.231682 7.950324 9.115179 20 C 3.986025 7.607234 9.481488 4.743960 6.036788 21 C 4.704243 8.680125 10.819321 6.053704 7.005881 22 C 6.078561 9.902272 11.609790 6.934474 7.904397 23 C 6.760533 10.171879 11.194797 6.736214 7.952327 24 C 6.292495 9.279554 9.908084 5.590478 7.113447 25 C 4.975474 7.966993 8.980282 4.462115 6.107125 26 C 5.265379 2.373805 3.622844 2.358975 2.975718 27 C 6.429431 3.622342 2.346947 2.646521 3.596626 28 C 7.599842 4.074698 1.344996 4.030770 4.595662 29 C 7.843850 3.614723 2.351661 4.944454 5.068248 30 C 6.924235 2.342225 3.608281 4.796055 4.646158 31 C 5.600348 1.354548 4.065421 3.685211 3.637088 32 H 8.071136 6.887231 6.619692 4.774884 3.125460 33 H 6.764407 3.341513 4.901018 4.262445 2.133118 34 H 4.125942 4.781532 5.735881 0.974340 3.240829 35 H 2.849040 2.275653 6.231002 3.357536 4.114448 36 H 2.453816 7.229886 10.617895 6.047327 6.865822 37 H 4.432299 8.684413 11.342566 6.555105 7.252284 38 H 6.777207 10.756622 12.648913 7.951269 8.742040 39 H 7.114944 9.724575 9.752542 5.779559 7.445508 40 H 4.914987 7.361346 7.988376 3.627048 5.631568 41 H 6.571576 4.511156 2.587011 2.248018 3.719217 42 H 8.878016 4.500828 2.596705 5.987903 6.030127 43 H 7.363717 2.555127 4.506594 5.765472 5.379499 44 H 4.130291 2.333371 6.147282 3.360638 2.075295 45 H 3.542441 3.868252 6.737208 2.708960 2.046092 46 H 4.208181 4.652076 5.516910 2.616559 5.170728 47 H 3.467156 4.384286 6.609447 3.938743 5.954788 48 H 4.613266 3.474291 4.914471 3.348686 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474926 6.433505 0.000000 9 N 9.131019 11.230551 7.624180 0.000000 10 C 1.320067 1.359437 5.761559 9.920775 0.000000 11 C 2.203360 1.321600 5.650849 11.285668 2.088323 12 C 2.438496 3.602091 3.345669 9.962190 3.475261 13 C 3.300247 4.376339 2.955461 9.966879 4.273107 14 C 4.630816 5.868311 2.474252 10.036392 5.727110 15 C 5.748484 6.879050 3.182203 10.375065 6.761491 16 C 4.758320 6.437565 1.302995 8.884965 6.017184 17 C 6.085906 8.072812 2.305154 7.760256 7.403955 18 C 5.283116 7.386468 1.379655 6.861987 6.590374 19 C 8.208960 10.364207 6.481939 1.159880 9.083733 20 C 5.648061 7.875390 2.463315 5.387405 6.879398 21 C 6.533259 8.783971 3.726330 4.831220 7.726667 22 C 7.240612 9.496097 4.871021 3.508737 8.328543 23 C 7.164383 9.380453 5.079469 2.595287 8.158206 24 C 6.364679 8.532691 4.247537 3.509173 7.356308 25 C 5.555470 7.741218 2.868494 4.831924 6.676520 26 C 3.991723 4.275310 4.420376 11.307515 4.588495 27 C 4.331349 4.332008 5.187057 11.480830 4.663728 28 C 5.392756 4.860936 6.538106 12.795206 5.473930 29 C 6.086620 5.317326 7.208605 13.880490 6.150993 30 C 5.850778 5.267325 6.681810 13.746655 6.093895 31 C 4.871820 4.764820 5.351194 12.525477 5.361288 32 H 2.099332 2.151403 6.395885 9.641980 1.080850 33 H 3.231524 2.148821 6.124513 12.221594 3.147901 34 H 3.268735 5.018965 1.925023 8.128752 4.392268 35 H 5.106483 6.100384 3.316502 10.930577 6.141482 36 H 6.957796 8.970630 3.347953 7.718757 8.264973 37 H 6.898785 9.103351 4.065836 5.634891 8.117197 38 H 8.059122 10.298278 5.827809 3.491496 9.117065 39 H 6.625515 8.681138 4.887633 3.492213 7.495292 40 H 5.167446 7.238767 2.525565 5.645399 6.259086 41 H 4.124528 4.412946 4.937201 10.679657 4.471809 42 H 7.022552 6.023934 8.283297 14.882914 6.958471 43 H 6.649908 5.944103 7.440704 14.656560 6.867180 44 H 3.262955 3.968435 4.036666 10.874843 4.124995 45 H 2.523234 4.196271 2.737815 9.113264 3.756678 46 H 5.645638 6.911287 3.002052 9.651291 6.644009 47 H 6.656620 7.875628 3.486544 10.576463 7.732682 48 H 6.074301 6.860931 4.184709 11.331251 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760473 2.549202 1.563819 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443269 2.968101 2.521188 1.506490 2.487513 17 C 7.221060 4.774992 4.810128 3.917141 4.683908 18 C 6.669092 4.355401 4.256066 3.668842 4.359587 19 C 10.331688 8.891774 8.888457 8.909165 9.276999 20 C 7.373600 5.318888 5.260980 4.931324 5.495019 21 C 8.342022 6.338724 6.491649 6.137468 6.787030 22 C 9.213079 7.410267 7.553643 7.333921 7.902481 23 C 9.216868 7.603618 7.587283 7.527948 7.942455 24 C 8.350083 6.780011 6.569382 6.589089 6.879185 25 C 7.385768 5.594890 5.321901 5.229743 5.568089 26 C 3.218351 2.512436 1.526216 2.538111 3.003432 27 C 3.606820 3.567885 2.533198 3.629262 3.682261 28 C 4.238057 4.702641 3.806463 4.778929 4.684798 29 C 4.539321 5.064512 4.351074 5.133813 5.125898 30 C 4.231263 4.383472 3.849079 4.427615 4.658529 31 C 3.574320 3.107887 2.562985 3.125104 3.624818 32 H 3.132000 4.461947 5.200784 6.636754 7.616031 33 H 1.080474 2.854689 3.539709 4.812791 5.838534 34 H 4.377363 2.655988 1.924537 2.487253 3.074899 35 H 4.871921 2.749845 2.166451 1.092095 2.154447 36 H 8.144916 5.732963 5.869143 4.953806 5.683825 37 H 8.579880 6.488075 6.780956 6.303454 7.067004 38 H 10.040585 8.262510 8.509983 8.263267 8.882852 39 H 8.603955 7.243272 6.914081 7.064309 7.216228 40 H 6.853634 5.129592 4.619127 4.608368 4.789445 41 H 3.914861 3.808122 2.725531 3.871170 3.833136 42 H 5.362781 6.109101 5.433930 6.185444 6.093718 43 H 4.885525 5.066541 4.698368 5.102206 5.371525 44 H 2.733050 1.090353 2.190389 2.807516 4.226515 45 H 3.308899 1.090306 2.180508 2.762177 4.198942 46 H 6.024474 4.220773 2.782018 2.169587 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800460 4.242325 2.824930 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420887 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486864 3.720024 1.399888 26 C 3.866645 6.243119 5.748417 10.258322 6.749353 27 C 4.882136 7.240733 6.554651 10.497520 7.363626 28 C 6.137800 8.534628 7.908690 11.833286 8.745128 29 C 6.585762 8.991473 8.551211 12.879037 9.538997 30 C 5.874265 8.214340 7.955356 12.693639 9.079826 31 C 4.527892 6.848530 6.598282 11.451031 7.747304 32 H 6.813590 8.023891 7.121843 8.900199 7.202436 33 H 5.697554 7.608592 7.193674 11.236364 8.050511 34 H 2.452000 4.194245 3.174508 7.071601 3.771576 35 H 2.120066 4.267416 4.329159 9.789923 5.699099 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822883 2.753564 2.729252 4.584709 2.161175 38 H 6.859453 5.077060 4.648564 2.675475 3.403656 39 H 6.179952 5.875693 4.633375 2.675764 3.404001 40 H 3.778791 4.023066 2.686564 4.593498 2.150985 41 H 4.904003 7.143183 6.283065 9.739449 6.904961 42 H 7.650933 10.059274 9.629038 13.897643 10.610876 43 H 6.517923 8.773562 8.655011 13.585540 9.854566 44 H 3.355904 5.095312 4.951003 9.787772 6.059346 45 H 2.579889 3.931297 3.509417 8.029897 4.423653 46 H 2.771803 4.805584 4.202200 8.590300 5.102661 47 H 2.697379 4.500987 4.416687 9.468551 5.611703 48 H 3.440365 5.716436 5.412410 10.249487 6.538376 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005683 9.042171 8.997682 7.904385 6.702292 27 C 8.678492 9.580645 9.337000 8.131189 7.056140 28 C 10.061688 10.963924 10.697455 9.471475 8.420865 29 C 10.818128 11.820055 11.680435 10.509894 9.377773 30 C 10.293789 11.396286 11.419270 10.342828 9.121047 31 C 8.937349 10.064302 10.147509 9.121729 7.867521 32 H 7.961019 8.394947 8.119163 7.370075 6.881477 33 H 9.047380 10.006048 10.068890 9.184544 8.136884 34 H 5.091062 5.977840 5.817863 4.708858 3.526303 35 H 6.793406 8.061472 8.385647 7.534649 6.162428 36 H 2.942681 4.262044 5.272455 5.281621 4.281393 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238500 9.025720 8.650145 7.391595 6.418395 42 H 11.896117 12.886890 12.719247 11.529051 10.418868 43 H 11.021556 12.176227 12.282546 11.252420 9.997891 44 H 6.996634 8.149002 8.469365 7.717564 6.493402 45 H 5.341917 6.429270 6.724724 6.024448 4.851815 46 H 6.461408 7.448576 7.318931 6.159299 4.927809 47 H 6.817031 7.974655 8.117548 7.145103 5.828702 48 H 7.844021 8.946153 8.937925 7.824542 6.542477 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558343 5.490928 6.267608 7.034723 7.088495 33 H 3.050993 3.546348 3.921100 3.901373 3.445886 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758594 4.040297 4.998828 5.055944 4.099693 36 H 7.296781 8.315936 9.604806 10.031303 9.209701 37 H 8.304494 9.118032 10.486879 11.128964 10.480291 38 H 10.013493 10.596788 11.980957 12.806972 12.337485 39 H 8.131357 8.173700 9.460893 10.592091 10.566663 40 H 5.897906 6.136955 7.479922 8.485696 8.319977 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993507 4.929154 4.988485 4.059693 45 H 3.461371 4.469053 5.690003 6.121754 5.431179 46 H 3.332399 3.678394 4.770478 5.475855 5.248002 47 H 4.010068 4.742934 5.666540 5.989650 5.425130 48 H 2.668695 3.205914 3.956535 4.270611 3.875147 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983410 4.162813 0.000000 34 H 4.434693 5.028106 4.942269 0.000000 35 H 2.824044 7.125557 4.716785 3.490236 0.000000 36 H 7.846222 8.838205 8.537200 5.234520 5.212477 37 H 9.101654 8.418716 9.218617 5.621539 6.806365 38 H 10.990847 9.141527 10.837568 6.998557 8.928208 39 H 9.422072 7.417885 9.465140 4.995631 8.072097 40 H 7.124491 6.528232 7.565080 2.751873 5.623881 41 H 3.367036 5.153554 4.130080 3.169736 4.522759 42 H 3.386796 7.792859 4.663349 6.930434 6.063202 43 H 2.135623 7.880927 3.960701 6.556436 4.572406 44 H 2.822175 5.161155 2.695135 3.633987 2.562063 45 H 4.114048 4.606105 3.796242 2.540242 3.070563 46 H 4.258785 7.390704 6.181446 2.647052 3.061419 47 H 4.432382 8.586982 6.758020 3.887976 2.512300 48 H 3.076396 7.832986 5.641102 3.742181 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726899 2.457287 0.000000 39 H 6.291963 4.957422 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472026 0.000000 41 H 8.218918 8.789537 10.064174 7.331628 5.454518 42 H 11.095224 12.212031 13.878319 11.570465 9.507080 43 H 9.719893 11.124381 13.085673 11.528631 9.238317 44 H 5.985360 7.000020 8.945140 8.242307 6.076010 45 H 4.836773 5.447694 7.241226 6.598970 4.561658 46 H 5.816438 6.898902 8.475485 6.380540 4.040497 47 H 5.392954 7.007413 8.908430 7.556098 5.157905 48 H 6.714257 8.125773 9.936629 8.085522 5.700058 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476350 5.985455 4.539450 0.000000 45 H 4.538410 7.176927 6.087828 1.771894 0.000000 46 H 3.518050 6.435677 6.082394 4.762039 4.411712 47 H 4.911850 6.909042 6.005494 4.906299 4.853283 48 H 3.564002 5.171794 4.573257 4.423881 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4667023271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242456010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000028 -0.000019 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3670 3570. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2266 859. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000180 0.000001970 0.000001275 2 9 0.000000385 0.000001843 0.000001268 3 9 -0.000001609 -0.000000573 -0.000000695 4 8 -0.000000499 -0.000000265 -0.000000385 5 7 0.000001470 -0.000000587 0.000000094 6 7 0.000001537 -0.000001078 -0.000000717 7 7 0.000002273 -0.000001323 -0.000000226 8 7 -0.000000320 0.000000288 0.000000113 9 7 -0.000000090 -0.000003052 -0.000001928 10 6 0.000002360 -0.000001762 -0.000000581 11 6 0.000001672 -0.000000664 -0.000000027 12 6 0.000001124 0.000000452 0.000000427 13 6 -0.000000009 0.000000366 0.000000266 14 6 -0.000000624 0.000001238 0.000000610 15 6 -0.000001725 0.000001326 0.000000448 16 6 -0.000000311 0.000001306 0.000000648 17 6 0.000000179 0.000001248 0.000000902 18 6 -0.000000082 0.000000560 0.000000310 19 6 -0.000000048 -0.000002598 -0.000001605 20 6 -0.000000014 -0.000000317 -0.000000046 21 6 0.000000495 -0.000000327 -0.000000173 22 6 0.000000516 -0.000001061 -0.000000537 23 6 -0.000000123 -0.000001634 -0.000001060 24 6 -0.000000533 -0.000001736 -0.000001239 25 6 -0.000000624 -0.000000986 -0.000000761 26 6 -0.000000350 0.000000586 0.000000167 27 6 -0.000001079 -0.000000072 -0.000000085 28 6 -0.000001037 -0.000000011 -0.000000350 29 6 -0.000000840 0.000000707 0.000000290 30 6 -0.000000405 0.000001337 0.000000853 31 6 -0.000000003 0.000001159 0.000000728 32 1 0.000002349 -0.000002447 -0.000001042 33 1 0.000001759 -0.000000023 0.000000380 34 1 -0.000000473 -0.000000334 -0.000000292 35 1 -0.000000213 0.000001766 0.000001109 36 1 0.000000455 0.000001505 0.000001025 37 1 0.000000985 0.000000210 0.000000282 38 1 0.000000948 -0.000001055 -0.000000512 39 1 -0.000001056 -0.000002261 -0.000001613 40 1 -0.000001031 -0.000000977 -0.000000828 41 1 -0.000001090 -0.000000652 -0.000000641 42 1 -0.000001016 0.000000746 0.000000238 43 1 -0.000000081 0.000001894 0.000001164 44 1 0.000001416 0.000000863 0.000000885 45 1 0.000001256 0.000000221 0.000000416 46 1 -0.000002070 0.000000769 0.000000066 47 1 -0.000002051 0.000001925 0.000000774 48 1 -0.000001954 0.000001513 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000320 RMS 0.000000068 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -2.00D-09 DEPred=-1.96D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00065 0.00093 0.00196 0.00316 0.00483 Eigenvalues --- 0.00740 0.00852 0.00882 0.01226 0.01449 Eigenvalues --- 0.01511 0.01728 0.01765 0.01873 0.01931 Eigenvalues --- 0.01992 0.02135 0.02151 0.02158 0.02170 Eigenvalues --- 0.02206 0.02221 0.02223 0.02237 0.02246 Eigenvalues --- 0.02264 0.02320 0.02353 0.02487 0.02619 Eigenvalues --- 0.02759 0.02874 0.02968 0.03845 0.04330 Eigenvalues --- 0.04711 0.04793 0.04994 0.05380 0.05583 Eigenvalues --- 0.05697 0.05777 0.06393 0.06504 0.07239 Eigenvalues --- 0.08026 0.08425 0.09041 0.09182 0.10875 Eigenvalues --- 0.12453 0.13113 0.13768 0.14395 0.14623 Eigenvalues --- 0.15001 0.15322 0.15718 0.15844 0.15874 Eigenvalues --- 0.15983 0.15999 0.16041 0.16079 0.16941 Eigenvalues --- 0.17715 0.18602 0.19454 0.20377 0.20717 Eigenvalues --- 0.21830 0.22036 0.22213 0.22478 0.22842 Eigenvalues --- 0.23124 0.23611 0.24285 0.24545 0.24877 Eigenvalues --- 0.25044 0.25233 0.25842 0.25970 0.26915 Eigenvalues --- 0.27706 0.28541 0.29390 0.30098 0.30874 Eigenvalues --- 0.32390 0.33177 0.33887 0.34241 0.34334 Eigenvalues --- 0.34541 0.34588 0.34916 0.35190 0.35352 Eigenvalues --- 0.35511 0.35519 0.35569 0.35573 0.35672 Eigenvalues --- 0.35804 0.36014 0.36325 0.36531 0.37457 Eigenvalues --- 0.38355 0.38854 0.39973 0.41373 0.42218 Eigenvalues --- 0.42509 0.43076 0.43761 0.43943 0.44387 Eigenvalues --- 0.44909 0.46055 0.46691 0.47353 0.47606 Eigenvalues --- 0.48507 0.48674 0.49204 0.50679 0.50810 Eigenvalues --- 0.52713 0.52963 0.53682 0.55491 0.60278 Eigenvalues --- 0.61865 0.66932 1.29241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-2.99163716D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45697 0.01744 0.43519 0.01826 0.07214 Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 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 0.000013 0.000004 NO Predicted change in Energy=-6.705487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927869 6.677671 2 9 0 -2.006173 10.812531 2.835536 3 9 0 2.413163 9.468306 0.000837 4 8 0 1.073029 8.393379 4.472314 5 7 0 1.116876 11.170567 5.083987 6 7 0 2.152660 10.907517 5.912766 7 7 0 2.697556 12.553297 4.461008 8 7 0 -0.511490 7.358104 6.486381 9 7 0 3.790006 4.281209 11.978008 10 6 0 3.071330 11.761240 5.500724 11 6 0 1.461854 12.147081 4.227221 12 6 0 -0.104887 10.396310 5.145682 13 6 0 -0.064355 9.169080 4.193961 14 6 0 -1.365212 8.319718 4.372526 15 6 0 -1.374026 7.104581 3.433814 16 6 0 -1.499542 7.859480 5.800689 17 6 0 -2.209297 7.235559 8.040784 18 6 0 -0.891022 7.006877 7.765460 19 6 0 2.997882 4.743557 11.268011 20 6 0 0.109587 6.428524 8.681390 21 6 0 -0.108416 6.397932 10.064248 22 6 0 0.832836 5.842974 10.916281 23 6 0 2.017455 5.315509 10.389361 24 6 0 2.251153 5.348246 9.010237 25 6 0 1.300422 5.902034 8.167183 26 6 0 0.063029 9.652209 2.751846 27 6 0 1.188619 9.324929 1.997859 28 6 0 1.314184 9.798903 0.702240 29 6 0 0.354143 10.599529 0.106110 30 6 0 -0.774463 10.932165 0.846919 31 6 0 -0.898441 10.457625 2.141440 32 1 0 4.042971 11.818873 5.970648 33 1 0 0.791073 12.526725 3.470023 34 1 0 0.903509 7.945445 5.320816 35 1 0 -2.219673 8.957464 4.136201 36 1 0 -2.757845 7.021956 8.945992 37 1 0 -1.011546 6.825014 10.485977 38 1 0 0.658252 5.824776 11.985831 39 1 0 3.169759 4.939653 8.604983 40 1 0 1.475143 5.923641 7.098012 41 1 0 1.961683 8.704690 2.430999 42 1 0 0.486798 10.952850 -0.909175 43 1 0 -1.557588 11.555492 0.432318 44 1 0 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6.319067 9.539027 4.984796 5.940569 18 C 2.539572 6.326983 8.790087 4.077339 5.343993 19 C 8.191497 11.531681 12.231695 7.950331 9.115196 20 C 3.986025 7.607232 9.481495 4.743964 6.036797 21 C 4.704243 8.680118 10.819325 6.053705 7.005882 22 C 6.078561 9.902268 11.609796 6.934476 7.904402 23 C 6.760532 10.171878 11.194808 6.736220 7.952341 24 C 6.292494 9.279557 9.908099 5.590488 7.113470 25 C 4.975473 7.966996 8.980295 4.462126 6.107146 26 C 5.265377 2.373804 3.622844 2.358975 2.975716 27 C 6.429430 3.622342 2.346947 2.646522 3.596626 28 C 7.599841 4.074698 1.344996 4.030771 4.595661 29 C 7.843846 3.614723 2.351661 4.944455 5.068245 30 C 6.924229 2.342225 3.608281 4.796056 4.646153 31 C 5.600343 1.354548 4.065421 3.685211 3.637083 32 H 8.071144 6.887220 6.619673 4.774889 3.125460 33 H 6.764391 3.341500 4.901056 4.262469 2.133118 34 H 4.125944 4.781533 5.735882 0.974340 3.240837 35 H 2.849039 2.275651 6.231000 3.357536 4.114447 36 H 2.453816 7.229879 10.617897 6.047329 6.865822 37 H 4.432299 8.684402 11.342565 6.555102 7.252276 38 H 6.777206 10.756615 12.648917 7.951270 8.742041 39 H 7.114943 9.724582 9.752562 5.779572 7.445538 40 H 4.914986 7.361353 7.988393 3.627064 5.631597 41 H 6.571578 4.511156 2.587011 2.248019 3.719220 42 H 8.878012 4.500828 2.596705 5.987904 6.030124 43 H 7.363710 2.555127 4.506593 5.765473 5.379493 44 H 4.130277 2.333372 6.147287 3.360639 2.075293 45 H 3.542439 3.868254 6.737207 2.708958 2.046092 46 H 4.208185 4.652077 5.516912 2.616555 5.170730 47 H 3.467160 4.384288 6.609448 3.938740 5.954790 48 H 4.613268 3.474295 4.914472 3.348684 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474937 6.433517 0.000000 9 N 9.131047 11.230591 7.624180 0.000000 10 C 1.320067 1.359437 5.761573 9.920815 0.000000 11 C 2.203360 1.321601 5.650858 11.285696 2.088324 12 C 2.438496 3.602091 3.345668 9.962195 3.475261 13 C 3.300244 4.376345 2.955462 9.966884 4.273107 14 C 4.630817 5.868314 2.474252 10.036393 5.727112 15 C 5.748481 6.879056 3.182202 10.375061 6.761493 16 C 4.758326 6.437569 1.302995 8.884965 6.017191 17 C 6.085918 8.072815 2.305154 7.760255 7.403966 18 C 5.283130 7.386479 1.379655 6.861986 6.590389 19 C 8.208986 10.364243 6.481939 1.159880 9.083770 20 C 5.648080 7.875409 2.463315 5.387405 6.879421 21 C 6.533270 8.783979 3.726329 4.831220 7.726682 22 C 7.240627 9.496113 4.871020 3.508737 8.328564 23 C 7.164407 9.380484 5.079469 2.595287 8.158239 24 C 6.364709 8.532733 4.247538 3.509173 7.356349 25 C 5.555499 7.741255 2.868495 4.831924 6.676558 26 C 3.991712 4.275311 4.420378 11.307522 4.588487 27 C 4.331334 4.332016 5.187061 11.480840 4.663720 28 C 5.392740 4.860941 6.538110 12.795217 5.473918 29 C 6.086606 5.317324 7.208607 13.880500 6.150978 30 C 5.850765 5.267316 6.681811 13.746662 6.093881 31 C 4.871809 4.764812 5.351194 12.525483 5.361276 32 H 2.099332 2.151403 6.395901 9.642030 1.080850 33 H 3.231524 2.148822 6.124519 12.221618 3.147902 34 H 3.268739 5.018982 1.925028 8.128757 4.392279 35 H 5.106484 6.100381 3.316502 10.930578 6.141481 36 H 6.957809 8.970631 3.347954 7.718755 8.264985 37 H 6.898789 9.103346 4.065834 5.634892 8.117201 38 H 8.059133 10.298287 5.827808 3.491496 9.117081 39 H 6.625551 8.681191 4.887635 3.492213 7.495343 40 H 5.167481 7.238814 2.525567 5.645399 6.259130 41 H 4.124515 4.412961 4.937206 10.679669 4.471804 42 H 7.022537 6.023932 8.283298 14.882925 6.958456 43 H 6.649896 5.944090 7.440704 14.656566 6.867165 44 H 3.262956 3.968431 4.036659 10.874843 4.124994 45 H 2.523239 4.196271 2.737813 9.113264 3.756681 46 H 5.645634 6.911297 3.002051 9.651288 6.644011 47 H 6.656620 7.875633 3.486541 10.576455 7.732684 48 H 6.074296 6.860937 4.184709 11.331249 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346477 1.553548 0.000000 14 C 4.760475 2.549201 1.563820 0.000000 15 C 5.839393 3.921312 2.560316 1.535518 0.000000 16 C 5.443270 2.968098 2.521188 1.506490 2.487514 17 C 7.221057 4.774987 4.810128 3.917141 4.683910 18 C 6.669097 4.355399 4.256067 3.668842 4.359586 19 C 10.331713 8.891777 8.888461 8.909166 9.276996 20 C 7.373612 5.318887 5.260982 4.931324 5.495017 21 C 8.342023 6.338717 6.491646 6.137466 6.787030 22 C 9.213086 7.410263 7.553642 7.333921 7.902480 23 C 9.216888 7.603620 7.587287 7.527948 7.942452 24 C 8.350114 6.780019 6.569389 6.589090 6.879181 25 C 7.385796 5.594898 5.321908 5.229744 5.568085 26 C 3.218358 2.512436 1.526216 2.538111 3.003434 27 C 3.606835 3.567886 2.533199 3.629263 3.682263 28 C 4.238070 4.702642 3.806463 4.778929 4.684799 29 C 4.539327 5.064513 4.351074 5.133812 5.125899 30 C 4.231261 4.383473 3.849079 4.427614 4.658530 31 C 3.574316 3.107887 2.562984 3.125103 3.624820 32 H 3.132000 4.461948 5.200783 6.636756 7.616031 33 H 1.080474 2.854689 3.539721 4.812795 5.838546 34 H 4.377379 2.655988 1.924538 2.487254 3.074897 35 H 4.871917 2.749845 2.166451 1.092095 2.154448 36 H 8.144911 5.732958 5.869142 4.953807 5.683827 37 H 8.579868 6.488061 6.780950 6.303451 7.067005 38 H 10.040585 8.262502 8.509981 8.263265 8.882851 39 H 8.603997 7.243285 6.914092 7.064311 7.216223 40 H 6.853673 5.129606 4.619139 4.608370 4.789440 41 H 3.914882 3.808123 2.725532 3.871171 3.833137 42 H 5.362787 6.109102 5.433931 6.185443 6.093718 43 H 4.885518 5.066542 4.698368 5.102204 5.371526 44 H 2.733044 1.090353 2.190388 2.807512 4.226512 45 H 3.308898 1.090306 2.180508 2.762179 4.198942 46 H 6.024485 4.220771 2.782017 2.169587 1.092042 47 H 6.795274 4.715258 3.510881 2.171454 1.092338 48 H 5.800468 4.242326 2.824931 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720023 1.399889 26 C 3.866646 6.243118 5.748418 10.258328 6.749356 27 C 4.882138 7.240735 6.554654 10.497530 7.363631 28 C 6.137801 8.534629 7.908693 11.833296 8.745133 29 C 6.585761 8.991472 8.551211 12.879045 9.539000 30 C 5.874263 8.214337 7.955355 12.693645 9.079827 31 C 4.527890 6.848527 6.598281 11.451035 7.747305 32 H 6.813599 8.023907 7.121864 8.900245 7.202465 33 H 5.697552 7.608582 7.193674 11.236385 8.050518 34 H 2.452003 4.194249 3.174513 7.071606 3.771580 35 H 2.120065 4.267415 4.329159 9.789924 5.699099 36 H 3.489657 1.079784 2.208826 6.611450 2.940126 37 H 4.822881 2.753565 2.729252 4.584709 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179953 5.875691 4.633375 2.675764 3.404001 40 H 3.778792 4.023064 2.686564 4.593498 2.150985 41 H 4.904006 7.143187 6.283070 9.739460 6.904968 42 H 7.650932 10.059272 9.629039 13.897652 10.610880 43 H 6.517921 8.773557 8.655009 13.585545 9.854566 44 H 3.355895 5.095299 4.950993 9.787771 6.059339 45 H 2.579888 3.931293 3.509414 8.029896 4.423650 46 H 2.771804 4.805588 4.202201 8.590297 5.102661 47 H 2.697378 4.500988 4.416685 9.468544 5.611699 48 H 3.440366 5.716438 5.412410 10.249486 6.538375 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386114 0.000000 26 C 8.005681 9.042171 8.997687 7.904394 6.702301 27 C 8.678493 9.580649 9.337008 8.131202 7.056152 28 C 10.061689 10.963927 10.697463 9.471488 8.420877 29 C 10.818128 11.820057 11.680441 10.509905 9.377783 30 C 10.293786 11.396285 11.419274 10.342836 9.121054 31 C 8.937345 10.064301 10.147512 9.121736 7.867528 32 H 7.961041 8.394975 8.119204 7.370124 6.881521 33 H 9.047375 10.006049 10.068907 9.184573 8.136909 34 H 5.091064 5.977842 5.817867 4.708866 3.526312 35 H 6.793405 8.061472 8.385648 7.534651 6.162429 36 H 2.942682 4.262044 5.272454 5.281619 4.281390 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083569 41 H 8.238503 9.025726 8.650155 7.391610 6.418408 42 H 11.896116 12.886892 12.719255 11.529063 10.418878 43 H 11.021552 12.176225 12.282549 11.252427 9.997898 44 H 6.996620 8.148991 8.469362 7.717567 6.493405 45 H 5.341907 6.429262 6.724722 6.024451 4.851819 46 H 6.461410 7.448576 7.318928 6.159295 4.927805 47 H 6.817030 7.974652 8.117541 7.145094 5.828693 48 H 7.844022 8.946152 8.937923 7.824540 6.542475 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558332 5.490914 6.267590 7.034704 7.088477 33 H 3.051011 3.546380 3.921133 3.901397 3.445896 34 H 3.196726 3.609198 4.993517 5.877000 5.634877 35 H 2.758593 4.040296 4.998826 5.055941 4.099689 36 H 7.296780 8.315938 9.604807 10.031301 9.209697 37 H 8.304488 9.118029 10.486875 11.128958 10.480283 38 H 10.013492 10.596790 11.980959 12.806972 12.337481 39 H 8.131369 8.173717 9.460910 10.592107 10.566676 40 H 5.897919 6.136972 7.479938 8.485710 8.319988 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753122 3.993511 4.929159 4.988490 4.059698 45 H 3.461372 4.469052 5.690002 6.121755 5.431181 46 H 3.332400 3.678395 4.770480 5.475856 5.248003 47 H 4.010070 4.742936 5.666542 5.989651 5.425131 48 H 2.668698 3.205916 3.956537 4.270613 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397920 0.000000 33 H 2.983415 4.162814 0.000000 34 H 4.434693 5.028116 4.942288 0.000000 35 H 2.824042 7.125557 4.716780 3.490237 0.000000 36 H 7.846218 8.838223 8.537186 5.234524 5.212476 37 H 9.101646 8.418727 9.218599 5.621538 6.806362 38 H 10.990843 9.141551 10.837562 6.998558 8.928207 39 H 9.422083 7.417943 9.465180 4.995641 8.072099 40 H 7.124501 6.528281 7.565116 2.751887 5.623884 41 H 3.367036 5.153544 4.130116 3.169737 4.522759 42 H 3.386796 7.792838 4.663373 6.930435 6.063198 43 H 2.135623 7.880909 3.960701 6.556436 4.572402 44 H 2.822178 5.161156 2.695125 3.633986 2.562060 45 H 4.114050 4.606109 3.796238 2.540240 3.070568 46 H 4.258786 7.390704 6.181462 2.647048 3.061418 47 H 4.432384 8.586984 6.758028 3.887974 2.512301 48 H 3.076400 7.832982 5.641117 3.742180 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291960 4.957422 4.303631 0.000000 40 H 4.747580 4.298186 4.956597 2.472027 0.000000 41 H 8.218922 8.789536 10.064177 7.331646 5.454537 42 H 11.095222 12.212025 13.878319 11.570481 9.507094 43 H 9.719888 11.124372 13.085669 11.528642 9.238327 44 H 5.985346 6.999999 8.945126 8.242316 6.076018 45 H 4.836770 5.447679 7.241215 6.598977 4.561668 46 H 5.816441 6.898904 8.475486 6.380534 4.040490 47 H 5.392955 7.007415 8.908429 7.556087 5.157893 48 H 6.714258 8.125773 9.936629 8.085520 5.700056 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476353 5.985461 4.539455 0.000000 45 H 4.538408 7.176929 6.087830 1.771894 0.000000 46 H 3.518052 6.435679 6.082395 4.762035 4.411709 47 H 4.911851 6.909043 6.005496 4.906295 4.853283 48 H 3.564003 5.171795 4.573260 4.423882 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729697 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661264532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236697510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000000 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3641 3536. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000097 0.000001988 0.000001260 2 9 0.000000323 0.000001901 0.000001271 3 9 -0.000001584 -0.000000591 -0.000000705 4 8 -0.000000393 -0.000000192 -0.000000395 5 7 0.000001442 -0.000000549 -0.000000143 6 7 0.000001740 -0.000001266 -0.000000118 7 7 0.000002148 -0.000001574 -0.000000656 8 7 -0.000000316 0.000000176 0.000000286 9 7 -0.000000068 -0.000002994 -0.000001947 10 6 0.000002018 -0.000001465 -0.000000648 11 6 0.000002038 -0.000000481 0.000000009 12 6 0.000000904 0.000000274 0.000000455 13 6 -0.000000022 0.000000581 0.000000400 14 6 -0.000000608 0.000001312 0.000000582 15 6 -0.000001706 0.000001332 0.000000538 16 6 -0.000000393 0.000001280 0.000000489 17 6 0.000000208 0.000001281 0.000000825 18 6 0.000000111 0.000000507 0.000000307 19 6 -0.000000217 -0.000002506 -0.000001746 20 6 -0.000000042 -0.000000268 -0.000000083 21 6 0.000000511 -0.000000458 -0.000000236 22 6 0.000000456 -0.000001034 -0.000000595 23 6 0.000000127 -0.000001836 -0.000000883 24 6 -0.000000550 -0.000001733 -0.000001122 25 6 -0.000000666 -0.000000805 -0.000000760 26 6 -0.000000210 0.000000461 0.000000307 27 6 -0.000001021 -0.000000115 -0.000000164 28 6 -0.000001136 0.000000001 -0.000000265 29 6 -0.000000770 0.000000700 0.000000266 30 6 -0.000000365 0.000001338 0.000000757 31 6 -0.000000147 0.000001183 0.000000711 32 1 0.000002326 -0.000002483 -0.000001075 33 1 0.000001899 -0.000000159 0.000000384 34 1 -0.000000585 -0.000000276 -0.000000329 35 1 -0.000000199 0.000001750 0.000001102 36 1 0.000000472 0.000001524 0.000001017 37 1 0.000000980 0.000000131 0.000000283 38 1 0.000000927 -0.000001113 -0.000000555 39 1 -0.000001038 -0.000002184 -0.000001593 40 1 -0.000001032 -0.000000945 -0.000000815 41 1 -0.000001094 -0.000000650 -0.000000628 42 1 -0.000001005 0.000000763 0.000000282 43 1 -0.000000091 0.000001907 0.000001205 44 1 0.000001337 0.000000877 0.000000851 45 1 0.000001304 0.000000226 0.000000447 46 1 -0.000002091 0.000000747 0.000000049 47 1 -0.000002087 0.000001902 0.000000763 48 1 -0.000001935 0.000001539 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002994 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 0.000000714 RMS 0.000000116 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= 1.36D-10 DEPred=-6.71D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00098 0.00299 0.00374 Eigenvalues --- 0.00565 0.00656 0.00855 0.00961 0.01097 Eigenvalues --- 0.01318 0.01584 0.01695 0.01799 0.01911 Eigenvalues --- 0.01961 0.02080 0.02100 0.02111 0.02142 Eigenvalues --- 0.02171 0.02185 0.02198 0.02224 0.02228 Eigenvalues --- 0.02239 0.02291 0.02314 0.02354 0.02491 Eigenvalues --- 0.02752 0.02893 0.02970 0.03351 0.03852 Eigenvalues --- 0.04397 0.04466 0.04658 0.04859 0.05170 Eigenvalues --- 0.05293 0.05452 0.05641 0.05764 0.06413 Eigenvalues --- 0.07198 0.07536 0.08597 0.08990 0.10073 Eigenvalues --- 0.11276 0.11470 0.12696 0.13567 0.14224 Eigenvalues --- 0.14619 0.15558 0.15714 0.15832 0.15873 Eigenvalues --- 0.15975 0.15978 0.16025 0.16054 0.16333 Eigenvalues --- 0.16881 0.18480 0.19120 0.19927 0.21030 Eigenvalues --- 0.21336 0.21451 0.22047 0.22389 0.22672 Eigenvalues --- 0.22979 0.23243 0.23885 0.24386 0.24604 Eigenvalues --- 0.24826 0.25098 0.25443 0.25722 0.26164 Eigenvalues --- 0.27107 0.27714 0.28648 0.29282 0.31218 Eigenvalues --- 0.32013 0.32880 0.33191 0.33594 0.34252 Eigenvalues --- 0.34343 0.34545 0.34633 0.35000 0.35301 Eigenvalues --- 0.35440 0.35515 0.35531 0.35578 0.35605 Eigenvalues --- 0.35670 0.35735 0.35974 0.36081 0.36518 Eigenvalues --- 0.37625 0.38481 0.39441 0.39922 0.41023 Eigenvalues --- 0.42260 0.42385 0.43071 0.43501 0.44511 Eigenvalues --- 0.45517 0.46035 0.46324 0.47178 0.47955 Eigenvalues --- 0.48153 0.48583 0.50141 0.50982 0.51408 Eigenvalues --- 0.52502 0.53188 0.53473 0.55635 0.60160 Eigenvalues --- 0.60650 0.63803 1.29179 Eigenvalue 1 is 4.36D-11 Eigenvector: D73 D34 D17 D64 D31 1 0.22858 0.20451 0.20080 0.19441 0.19102 D37 D18 D35 D19 D66 1 0.18909 0.18845 0.18345 0.17882 0.17772 Eigenvalue 2 is 1.15D-05 Eigenvector: D55 D54 D61 D15 D76 1 0.24467 0.22279 0.21349 -0.20887 -0.20865 D56 D16 D60 D58 D75 1 0.20595 -0.20031 0.19161 0.18441 -0.18435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-8.65305913D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11463 0.32920 0.00378 0.46774 0.08464 Iteration 1 RMS(Cart)= 0.00020382 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 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 -0.00001 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84123 R7 2.55562 0.00000 0.00000 -0.00003 -0.00003 2.55559 R8 2.54000 0.00000 0.00000 -0.00001 -0.00001 2.53999 R9 2.73585 0.00000 0.00000 -0.00004 -0.00004 2.73582 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00003 0.00002 2.49749 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00002 0.00002 2.06378 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 -0.00001 0.00000 2.71252 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 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3.13183 D122 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D123 -0.00874 0.00000 0.00000 0.00006 0.00007 -0.00868 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001063 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-1.189417D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992964 7.927954 6.677651 2 9 0 -2.006300 10.812386 2.835448 3 9 0 2.413174 9.468367 0.000867 4 8 0 1.072963 8.393366 4.472336 5 7 0 1.116849 11.170452 5.084162 6 7 0 2.152478 10.907351 5.913095 7 7 0 2.697793 12.552945 4.461303 8 7 0 -0.511585 7.358017 6.486307 9 7 0 3.790330 4.281669 11.977793 10 6 0 3.071317 11.760929 5.501141 11 6 0 1.462065 12.146851 4.227368 12 6 0 -0.104960 10.396295 5.145703 13 6 0 -0.064405 9.169076 4.193959 14 6 0 -1.365259 8.319702 4.372483 15 6 0 -1.374020 7.104558 3.433786 16 6 0 -1.499606 7.859503 5.800652 17 6 0 -2.209372 7.235602 8.040743 18 6 0 -0.891121 7.006825 7.765400 19 6 0 2.998109 4.743961 11.267871 20 6 0 0.109513 6.428479 8.681300 21 6 0 -0.108372 6.398041 10.064174 22 6 0 0.832973 5.843216 10.916187 23 6 0 2.017561 5.315726 10.389236 24 6 0 2.251124 5.348280 9.010087 25 6 0 1.300305 5.901934 8.167052 26 6 0 0.063004 9.652234 2.751859 27 6 0 1.188614 9.324973 1.997885 28 6 0 1.314194 9.798960 0.702270 29 6 0 0.354156 10.599592 0.106134 30 6 0 -0.774479 10.932177 0.846916 31 6 0 -0.898480 10.457607 2.141427 32 1 0 4.042894 11.818494 5.971210 33 1 0 0.791439 12.526506 3.470025 34 1 0 0.903429 7.945430 5.320830 35 1 0 -2.219718 8.957451 4.136124 36 1 0 -2.757932 7.022016 8.945945 37 1 0 -1.011474 6.825157 10.485940 38 1 0 0.658486 5.825164 11.985757 39 1 0 3.169703 4.939662 8.604796 40 1 0 1.474943 5.923427 7.097862 41 1 0 1.961673 8.704728 2.431020 42 1 0 0.486828 10.952923 -0.909146 43 1 0 -1.557621 11.555469 0.432291 44 1 0 -0.946551 11.045047 4.901321 45 1 0 -0.209968 10.061706 6.178078 46 1 0 -0.495067 6.482331 3.614940 47 1 0 -2.270808 6.503475 3.600153 48 1 0 -1.365221 7.426992 2.390219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904690 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648848 4.244163 4.790181 0.000000 5 N 5.472072 3.865098 5.515201 2.844022 0.000000 6 N 5.994741 5.174588 6.090409 3.092128 1.352361 7 N 7.660774 5.272708 5.430573 4.465679 2.190576 8 N 2.553172 5.243626 7.420830 2.763841 4.376354 9 N 9.348795 12.642533 13.124220 8.978976 10.105691 10 C 7.269896 5.812732 5.995166 4.048745 2.083862 11 C 6.606835 3.968349 5.093348 3.781542 1.344107 12 C 4.096357 3.020845 5.802706 2.419225 1.447731 13 C 4.035539 2.883917 4.879549 1.404573 2.488640 14 C 2.848981 2.997813 5.891266 2.441377 3.846313 15 C 3.717745 3.808645 5.631640 2.954208 5.045758 16 C 1.733185 4.215293 7.178844 2.944070 4.280372 17 C 1.717961 6.318997 9.539014 4.984744 5.940385 18 C 2.539571 6.326954 8.790082 4.077302 5.343854 19 C 8.191514 11.531507 12.231416 7.950071 9.114669 20 C 3.986026 7.607187 9.481439 4.743879 6.036592 21 C 4.704258 8.680037 10.819207 6.053554 7.005540 22 C 6.078579 9.902145 11.609607 6.934268 7.903958 23 C 6.760545 10.171748 11.194604 6.736011 7.951913 24 C 6.292491 9.279454 9.907947 5.590330 7.113168 25 C 4.975463 7.966943 8.980228 4.462045 6.106976 26 C 5.265352 2.373807 3.622852 2.358985 2.975771 27 C 6.429423 3.622345 2.346953 2.646540 3.596672 28 C 7.599833 4.074698 1.344996 4.030793 4.595750 29 C 7.843832 3.614718 2.351660 4.944475 5.068366 30 C 6.924197 2.342219 3.608278 4.796069 4.646305 31 C 5.600299 1.354547 4.065420 3.685216 3.637222 32 H 8.070853 6.887526 6.619977 4.774789 3.125469 33 H 6.764410 3.341891 4.900745 4.262245 2.133122 34 H 4.125912 4.781536 5.735911 0.974336 3.240730 35 H 2.849058 2.275542 6.230977 3.357526 4.114467 36 H 2.453797 7.229802 10.617881 6.047275 6.865626 37 H 4.432328 8.684337 11.342466 6.554966 7.251935 38 H 6.777227 10.756469 12.648694 7.951034 8.741523 39 H 7.114931 9.724468 9.752390 5.779413 7.445255 40 H 4.914967 7.361328 7.988380 3.627061 5.631562 41 H 6.571582 4.511163 2.587015 2.248049 3.719232 42 H 8.878000 4.500824 2.596697 5.987925 6.030256 43 H 7.363667 2.555121 4.506587 5.765486 5.379677 44 H 4.130305 2.333459 6.147204 3.360636 2.075278 45 H 3.542250 3.868270 6.737274 2.709026 2.046073 46 H 4.208268 4.651968 5.516865 2.616467 5.170625 47 H 3.467224 4.384227 6.609473 3.938680 5.954761 48 H 4.613305 3.474206 4.914518 3.348707 5.237509 6 7 8 9 10 6 N 0.000000 7 N 2.261206 0.000000 8 N 4.474771 6.433353 0.000000 9 N 9.130321 11.229660 7.624094 0.000000 10 C 1.320064 1.359438 5.761370 9.919845 0.000000 11 C 2.203340 1.321613 5.650755 11.284989 2.088331 12 C 2.438461 3.602079 3.345698 9.961896 3.475241 13 C 3.300242 4.376275 2.955463 9.966634 4.273076 14 C 4.630754 5.868273 2.474237 10.036261 5.727051 15 C 5.748426 6.878982 3.182125 10.374935 6.761419 16 C 4.758123 6.437423 1.302995 8.884896 6.016991 17 C 6.085586 8.072596 2.305155 7.760316 7.403637 18 C 5.282862 7.386258 1.379661 6.861976 6.590091 19 C 8.208293 10.363387 6.481867 1.159878 9.082861 20 C 5.647738 7.875065 2.463290 5.387399 6.879006 21 C 6.532745 8.783482 3.726294 4.831236 7.726076 22 C 7.239991 9.495449 4.870965 3.508759 8.327799 23 C 7.163819 9.379790 5.079409 2.595283 8.157483 24 C 6.364303 8.532183 4.247478 3.509144 7.355779 25 C 5.555242 7.740898 2.868454 4.831897 6.676181 26 C 3.991821 4.275329 4.420372 11.307245 4.588583 27 C 4.331492 4.331958 5.187054 11.480522 4.663825 28 C 5.392954 4.860979 6.538100 12.794888 5.474118 29 C 6.086828 5.317492 7.208600 13.880191 6.151241 30 C 5.850971 5.267576 6.681801 13.746387 6.094160 31 C 4.871970 4.765023 5.351180 12.525224 5.361494 32 H 2.099341 2.151403 6.395660 9.640879 1.080852 33 H 3.231514 2.148841 6.124468 12.220998 3.147917 34 H 3.268620 5.018738 1.925008 8.128498 4.392071 35 H 5.106450 6.100430 3.316514 10.930479 6.141484 36 H 6.957451 8.970403 3.347954 7.718895 8.264631 37 H 6.898246 9.102883 4.065820 5.634915 8.116604 38 H 8.058403 10.297535 5.827749 3.491545 9.116212 39 H 6.625202 8.680628 4.887568 3.492168 7.494801 40 H 5.167419 7.238599 2.525538 5.645362 6.258943 41 H 4.124657 4.412788 4.937204 10.679340 4.471836 42 H 7.022781 6.024132 8.283291 14.882605 6.958753 43 H 6.650120 5.944446 7.440692 14.656307 6.867497 44 H 3.262917 3.968453 4.036777 10.874639 4.124989 45 H 2.523189 4.196268 2.737866 9.113061 3.756652 46 H 5.645512 6.911081 3.001973 9.651157 6.643828 47 H 6.656521 7.875574 3.486400 10.576325 7.732586 48 H 6.074353 6.860968 4.184660 11.331122 6.938568 11 12 13 14 15 11 C 0.000000 12 C 2.522569 0.000000 13 C 3.346397 1.553553 0.000000 14 C 4.760450 2.549207 1.563818 0.000000 15 C 5.839339 3.921315 2.560311 1.535515 0.000000 16 C 5.443168 2.968048 2.521160 1.506486 2.487524 17 C 7.220918 4.774912 4.810089 3.917133 4.683913 18 C 6.668960 4.355383 4.256052 3.668833 4.359544 19 C 10.331064 8.891504 8.888243 8.909056 9.276897 20 C 7.373377 5.318835 5.260926 4.931286 5.494940 21 C 8.341666 6.338564 6.491532 6.137417 6.786979 22 C 9.212593 7.410042 7.553475 7.333844 7.902414 23 C 9.216370 7.603415 7.587117 7.527859 7.942357 24 C 8.349705 6.779900 6.569265 6.589001 6.879049 25 C 7.385545 5.594872 5.321853 5.229683 5.567955 26 C 3.218325 2.512435 1.526214 2.538110 3.003451 27 C 3.606712 3.567889 2.533200 3.629264 3.682275 28 C 4.238016 4.702650 3.806466 4.778927 4.684814 29 C 4.539388 5.064521 4.351078 5.133811 5.125926 30 C 4.231432 4.383491 3.849081 4.427603 4.658542 31 C 3.574474 3.107911 2.562983 3.125082 3.624813 32 H 3.132010 4.461929 5.200763 6.636685 7.615949 33 H 1.080484 2.854685 3.539616 4.812793 5.838497 34 H 4.377177 2.655985 1.924539 2.487245 3.074863 35 H 4.871974 2.749859 2.166450 1.092103 2.154460 36 H 8.144770 5.732875 5.869099 4.953795 5.683830 37 H 8.579542 6.487906 6.780849 6.303426 7.066993 38 H 10.040024 8.262229 8.509785 8.263184 8.882801 39 H 8.603573 7.243175 6.913962 7.064207 7.216062 40 H 6.853533 5.129675 4.619143 4.608315 4.789271 41 H 3.914676 3.808133 2.725539 3.871176 3.833137 42 H 5.362866 6.109112 5.433935 6.185442 6.093745 43 H 4.885780 5.066573 4.698373 5.102186 5.371525 44 H 2.733060 1.090357 2.190390 2.807577 4.226564 45 H 3.308897 1.090309 2.180529 2.762145 4.198915 46 H 6.024302 4.220726 2.781965 2.169571 1.092036 47 H 6.795251 4.715259 3.510876 2.171450 1.092340 48 H 5.800495 4.242371 2.824971 2.174006 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431260 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734761 6.613659 5.702102 0.000000 20 C 3.596557 2.537516 1.474661 4.227522 0.000000 21 C 4.716886 3.034795 2.503532 3.719555 1.400264 22 C 5.972858 4.411664 3.775440 2.453540 2.420878 23 C 6.316358 5.202721 4.266705 1.435405 2.792117 24 C 5.538473 4.939396 3.764800 2.453727 2.421039 25 C 4.155891 3.756655 2.486857 3.720016 1.399888 26 C 3.866624 6.243085 5.748403 10.258092 6.749299 27 C 4.882128 7.240713 6.554643 10.497265 7.363571 28 C 6.137791 8.534607 7.908682 11.833026 8.745074 29 C 6.585747 8.991447 8.551201 12.878791 9.538946 30 C 5.874235 8.214300 7.955339 12.693413 9.079774 31 C 4.527851 6.848481 6.598259 11.450814 7.747249 32 H 6.813370 8.023509 7.121501 8.899168 7.201967 33 H 5.697510 7.608547 7.193617 11.235826 8.050362 34 H 2.451977 4.194200 3.174478 7.071377 3.771498 35 H 2.120072 4.267425 4.329174 9.789843 5.699091 36 H 3.489647 1.079781 2.208823 6.611572 2.940164 37 H 4.822869 2.753618 2.729253 4.584708 2.161177 38 H 6.859404 5.077114 4.648550 2.675481 3.403645 39 H 6.179898 5.875708 4.633362 2.675763 3.403997 40 H 3.778768 4.023059 2.686563 4.593490 2.150989 41 H 4.904007 7.143174 6.283066 9.739189 6.904911 42 H 7.650919 10.059249 9.629028 13.897391 10.610825 43 H 6.517885 8.773515 8.654990 13.585326 9.854516 44 H 3.355943 5.095347 4.951086 9.787593 6.059390 45 H 2.579789 3.931158 3.509395 8.029704 4.423632 46 H 2.771830 4.805621 4.202174 8.590201 5.102589 47 H 2.697362 4.500958 4.416580 9.468436 5.611560 48 H 3.440375 5.716436 5.412382 10.249390 6.538315 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407626 1.399705 0.000000 24 C 2.789322 2.426795 1.399165 0.000000 25 C 2.414449 2.789192 2.407530 1.386109 0.000000 26 C 8.005566 9.041998 8.997507 7.904259 6.702237 27 C 8.678371 9.580461 9.336808 8.131051 7.056082 28 C 10.061570 10.963740 10.697263 9.471336 8.420806 29 C 10.818018 11.819882 11.680254 10.509763 9.377717 30 C 10.293683 11.396124 11.419102 10.342704 9.120990 31 C 8.937240 10.064142 10.147345 9.121607 7.867463 32 H 7.960318 8.394065 8.118308 7.369455 6.881075 33 H 9.047128 10.005669 10.068476 9.184219 8.136705 34 H 5.090919 5.977649 5.817677 4.708724 3.526239 35 H 6.793389 8.061429 8.385589 7.534590 6.162396 36 H 2.942779 4.262162 5.272557 5.281680 4.281419 37 H 1.084393 2.133378 3.385674 3.873480 3.402044 38 H 2.146798 1.083860 2.157659 3.408596 3.873027 39 H 3.873297 3.408701 2.157100 1.083982 2.147612 40 H 3.395754 3.872747 3.390705 2.142395 1.083571 41 H 8.238381 9.025534 8.649951 7.391457 6.418342 42 H 11.896006 12.886715 12.719064 11.528918 10.418810 43 H 11.021458 12.176076 12.282388 11.252302 9.997835 44 H 6.996589 8.148887 8.469256 7.717528 6.493456 45 H 5.341769 6.429079 6.724586 6.024419 4.851870 46 H 6.461366 7.448514 7.318835 6.159159 4.927671 47 H 6.816950 7.974569 8.117420 7.144909 5.828487 48 H 7.843978 8.946090 8.937837 7.824426 6.542371 26 27 28 29 30 26 C 0.000000 27 C 1.393763 0.000000 28 C 2.405789 1.385299 0.000000 29 C 2.825263 2.428929 1.384941 0.000000 30 C 2.443039 2.785959 2.380685 1.390391 0.000000 31 C 1.394885 2.378955 2.720462 2.394091 1.384323 32 H 5.558456 5.491073 6.267859 7.035029 7.088796 33 H 3.050872 3.546091 3.920875 3.901279 3.445967 34 H 3.196734 3.609215 4.993536 5.877017 5.634886 35 H 2.758576 4.040281 4.998803 5.055915 4.099653 36 H 7.296742 8.315911 9.604781 10.031271 9.209653 37 H 8.304389 9.117924 10.486774 11.128866 10.480198 38 H 10.013289 10.596570 11.980739 12.806765 12.337291 39 H 8.131223 8.173551 9.460740 10.591948 10.566528 40 H 5.897908 6.136959 7.479919 8.485690 8.319964 41 H 2.146078 1.081633 2.145962 3.402898 3.867486 42 H 3.908244 3.404931 2.147749 1.083162 2.162194 43 H 3.410149 3.868850 3.377208 2.162168 1.083382 44 H 2.753056 3.993436 4.929070 4.988395 4.059624 45 H 3.461382 4.469097 5.690043 6.121769 5.431177 46 H 3.332362 3.678350 4.770440 5.475832 5.247967 47 H 4.010108 4.742965 5.666585 5.989723 5.425193 48 H 2.668767 3.205984 3.956599 4.270679 3.875189 31 32 33 34 35 31 C 0.000000 32 H 6.398158 0.000000 33 H 2.983512 4.162832 0.000000 34 H 4.434695 5.027908 4.942093 0.000000 35 H 2.823997 7.125548 4.716875 3.490239 0.000000 36 H 7.846166 8.837787 8.537162 5.234474 5.212481 37 H 9.101558 8.418006 9.218402 5.621407 6.806371 38 H 10.990656 9.140514 10.837128 6.998341 8.928159 39 H 9.421941 7.417314 9.464788 4.995505 8.072020 40 H 7.124477 6.528057 7.564987 2.751902 5.623852 41 H 3.367035 5.153636 4.129766 3.169766 4.522752 42 H 3.386799 7.793211 4.663271 6.930453 6.063172 43 H 2.135629 7.881280 3.960912 6.556444 4.572357 44 H 2.822129 5.161148 2.695169 3.634012 2.562136 45 H 4.114042 4.606076 3.796262 2.540305 3.070514 46 H 4.258733 7.390516 6.181274 2.646981 3.061416 47 H 4.432418 8.586860 6.758046 3.887897 2.512343 48 H 3.076423 7.833039 5.641118 3.742196 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.336762 0.000000 38 H 4.727031 2.457275 0.000000 39 H 6.292014 4.957422 4.303629 0.000000 40 H 4.747582 4.298192 4.956589 2.472015 0.000000 41 H 8.218907 8.789432 10.063955 7.331477 5.454535 42 H 11.095194 12.211935 13.878109 11.570316 9.507070 43 H 9.719837 11.124296 13.085492 11.528500 9.238299 44 H 5.985388 6.999976 8.944974 8.242269 6.076135 45 H 4.836623 5.447507 7.240969 6.598974 4.561828 46 H 5.816479 6.898901 8.475443 6.380363 4.040304 47 H 5.392927 7.007386 8.908379 7.555867 5.157623 48 H 6.714252 8.125763 9.936578 8.085376 5.699924 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950462 2.518390 0.000000 44 H 4.476298 5.985365 4.539401 0.000000 45 H 4.538486 7.176945 6.087821 1.771899 0.000000 46 H 3.517995 6.435656 6.082351 4.762036 4.411675 47 H 4.911851 6.909119 6.005549 4.906380 4.853222 48 H 3.564057 5.171856 4.573273 4.423940 4.756491 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774681 1.771132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318787 0.0729737 0.0655513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4822932013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4398363185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000097 0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2581 464. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3671 3510. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000002460 0.000006412 -0.000003045 2 9 0.000003390 0.000005954 0.000004000 3 9 -0.000000798 -0.000000434 0.000000536 4 8 0.000004591 0.000003729 -0.000005900 5 7 0.000010018 0.000004954 -0.000005311 6 7 0.000008697 -0.000009758 0.000013697 7 7 -0.000009564 -0.000003857 -0.000001373 8 7 -0.000004822 0.000006717 0.000006424 9 7 0.000003862 -0.000001154 0.000003356 10 6 0.000000031 0.000001825 -0.000006005 11 6 0.000009644 0.000009996 -0.000008491 12 6 -0.000011584 -0.000001923 -0.000000521 13 6 -0.000002046 -0.000000437 0.000002713 14 6 -0.000006119 0.000011809 0.000000144 15 6 -0.000005661 0.000001851 0.000000905 16 6 -0.000004523 -0.000011461 -0.000003350 17 6 -0.000001037 -0.000003172 0.000004540 18 6 0.000004919 0.000000898 -0.000007601 19 6 -0.000003937 -0.000009458 -0.000007963 20 6 -0.000000104 0.000001877 0.000000243 21 6 -0.000002943 -0.000000265 0.000003323 22 6 -0.000001977 -0.000000215 0.000005205 23 6 0.000001375 0.000001694 -0.000000137 24 6 0.000002813 -0.000004205 -0.000001592 25 6 -0.000000528 0.000000778 -0.000005154 26 6 0.000003414 -0.000004846 -0.000002055 27 6 -0.000002174 0.000002903 -0.000002099 28 6 -0.000003322 0.000001471 0.000000102 29 6 0.000001679 -0.000002233 0.000000672 30 6 -0.000000219 0.000001036 0.000001801 31 6 -0.000004925 0.000001184 -0.000003767 32 1 0.000000464 -0.000003805 -0.000001347 33 1 0.000006217 -0.000001894 0.000005538 34 1 -0.000001786 -0.000002289 0.000002156 35 1 0.000003488 -0.000003189 0.000003057 36 1 0.000001155 0.000001910 0.000003897 37 1 0.000002874 -0.000000250 -0.000001497 38 1 0.000001504 -0.000001710 -0.000001218 39 1 -0.000001052 -0.000002057 -0.000001069 40 1 -0.000002046 -0.000001162 0.000001207 41 1 -0.000000052 -0.000000869 0.000001012 42 1 -0.000001256 0.000000883 0.000000909 43 1 -0.000000155 0.000001848 0.000002080 44 1 0.000001400 -0.000001475 0.000002056 45 1 0.000001238 -0.000000104 -0.000001962 46 1 0.000000858 -0.000002104 0.000000232 47 1 -0.000001466 0.000002593 -0.000000305 48 1 -0.000001995 0.000002004 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013697 RMS 0.000004196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013149 RMS 0.000002374 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= 5.21D-09 DEPred=-1.19D-10 R=-4.38D+01 Trust test=-4.38D+01 RLast= 7.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00004 0.00134 0.00245 0.00421 Eigenvalues --- 0.00444 0.00635 0.00822 0.00862 0.01035 Eigenvalues --- 0.01426 0.01590 0.01650 0.01701 0.01889 Eigenvalues --- 0.01924 0.02036 0.02117 0.02130 0.02144 Eigenvalues --- 0.02165 0.02188 0.02217 0.02225 0.02237 Eigenvalues --- 0.02245 0.02275 0.02295 0.02387 0.02425 Eigenvalues --- 0.02550 0.02789 0.03075 0.03741 0.03864 Eigenvalues --- 0.04235 0.04614 0.04822 0.04939 0.05295 Eigenvalues --- 0.05492 0.05560 0.05754 0.05860 0.06414 Eigenvalues --- 0.07428 0.08169 0.08286 0.08917 0.10132 Eigenvalues --- 0.11359 0.11676 0.12876 0.13345 0.14252 Eigenvalues --- 0.14821 0.15493 0.15828 0.15848 0.15972 Eigenvalues --- 0.15988 0.16008 0.16013 0.16082 0.16592 Eigenvalues --- 0.16965 0.17872 0.19060 0.20027 0.20825 Eigenvalues --- 0.21440 0.21599 0.21955 0.22348 0.22605 Eigenvalues --- 0.22738 0.22878 0.23585 0.24168 0.24327 Eigenvalues --- 0.24683 0.24992 0.25080 0.25677 0.26770 Eigenvalues --- 0.27936 0.28359 0.29132 0.29694 0.30131 Eigenvalues --- 0.32145 0.32377 0.33130 0.33771 0.34342 Eigenvalues --- 0.34415 0.34618 0.34687 0.34957 0.35179 Eigenvalues --- 0.35328 0.35512 0.35547 0.35566 0.35608 Eigenvalues --- 0.35695 0.35979 0.36048 0.36237 0.36651 Eigenvalues --- 0.37033 0.38140 0.38703 0.40391 0.41094 Eigenvalues --- 0.42075 0.42571 0.42969 0.43662 0.44219 Eigenvalues --- 0.45329 0.45953 0.46241 0.47303 0.47477 Eigenvalues --- 0.48008 0.48601 0.49471 0.50354 0.50900 Eigenvalues --- 0.52640 0.52660 0.53416 0.55541 0.59802 Eigenvalues --- 0.60841 0.64486 1.29396 Eigenvalue 1 is 2.95D-09 Eigenvector: D75 D73 D76 D74 D30 1 -0.35794 -0.34859 -0.31463 -0.30528 -0.17643 D36 D32 D38 D31 D33 1 -0.17431 -0.17414 -0.17202 -0.16688 -0.16493 Eigenvalue 2 is 4.22D-05 Eigenvector: D55 D58 D61 D54 D57 1 -0.22055 -0.21876 -0.20637 -0.19918 -0.19739 D22 D56 D59 D63 D14 1 0.19698 -0.19366 -0.19187 0.19093 0.18899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-2.97331438D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00900 -0.00867 0.53558 0.01670 0.44739 Iteration 1 RMS(Cart)= 0.00017001 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 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24648 0.00000 0.00001 0.00000 0.00002 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55559 0.00001 0.00003 0.00000 0.00003 2.55562 R8 2.53999 0.00001 0.00001 0.00000 0.00001 2.54000 R9 2.73582 0.00001 0.00004 0.00000 0.00004 2.73585 R10 2.49456 0.00000 0.00001 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49749 -0.00001 -0.00002 0.00000 -0.00003 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19185 0.00001 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04182 -0.00001 -0.00002 -0.00001 -0.00002 2.04180 R18 2.93579 0.00000 -0.00001 -0.00001 -0.00002 2.93577 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06039 0.00000 -0.00001 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06378 -0.00001 -0.00002 0.00000 -0.00002 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04050 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78671 R32 2.71252 0.00000 0.00000 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00001 0.00000 0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04920 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63596 R45 2.61784 0.00000 0.00000 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 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 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 -0.00002 -0.00003 1.86040 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11320 0.00000 0.00001 -0.00001 0.00000 2.11321 A5 2.25532 0.00000 -0.00001 0.00000 -0.00001 2.25531 A6 1.78846 -0.00001 -0.00002 -0.00001 -0.00003 1.78843 A7 1.78573 0.00000 0.00000 0.00000 0.00001 1.78574 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00885 0.00000 0.00001 0.00000 0.00002 2.00887 A10 2.12281 0.00000 -0.00002 0.00000 -0.00002 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00001 1.86047 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91790 0.00000 -0.00002 0.00001 -0.00001 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92944 0.00000 0.00002 0.00000 0.00002 1.92946 A23 1.86974 0.00000 -0.00002 0.00000 -0.00002 1.86972 A24 1.91495 0.00000 0.00000 -0.00001 -0.00001 1.91494 A25 1.90812 0.00000 0.00000 0.00001 0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00001 0.00000 1.92758 A27 1.94419 0.00000 0.00000 0.00001 0.00002 1.94421 A28 1.92658 0.00000 0.00003 -0.00001 0.00002 1.92660 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91483 0.00000 -0.00002 0.00000 -0.00002 1.91481 A31 1.90218 0.00000 -0.00001 0.00000 -0.00001 1.90217 A32 1.88998 0.00000 -0.00001 0.00000 0.00000 1.88997 A33 1.92293 0.00000 0.00001 0.00001 0.00002 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92881 0.00000 -0.00001 0.00000 -0.00002 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 -0.00001 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 -0.00001 1.98480 A40 2.14656 0.00000 -0.00001 0.00000 -0.00001 2.14655 A41 2.15173 0.00000 0.00002 0.00000 0.00002 2.15175 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00002 2.10967 A44 2.24737 0.00000 0.00000 0.00000 -0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08172 0.00001 0.00004 0.00000 0.00003 2.08176 A47 2.20847 -0.00001 -0.00004 0.00000 -0.00004 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10628 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10034 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00001 2.07643 A54 2.08791 0.00000 -0.00001 0.00000 -0.00001 2.08790 A55 2.09913 0.00000 0.00001 0.00000 0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 -0.00001 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09855 0.00000 0.00001 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09582 0.00000 0.00000 0.00000 -0.00001 2.09581 A62 2.09955 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 0.00000 0.00000 -0.00001 2.08530 A65 2.09151 0.00000 0.00000 0.00001 0.00001 2.09152 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 -0.00001 0.00000 -0.00001 2.08888 A71 2.10126 0.00000 0.00001 0.00000 0.00000 2.10127 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06883 A73 2.07605 0.00000 0.00001 0.00000 0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11858 0.00000 -0.00001 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00001 0.00000 0.00001 2.11823 A80 2.08330 0.00000 0.00000 0.00000 -0.00001 2.08329 A81 2.08374 0.00000 -0.00001 0.00000 -0.00001 2.08373 A82 2.05171 0.00000 0.00001 0.00000 0.00001 2.05172 A83 2.14769 0.00000 0.00000 0.00000 -0.00001 2.14768 A84 3.14163 -0.00001 -0.00006 0.00001 -0.00005 3.14158 A85 3.14192 -0.00001 -0.00010 0.00002 -0.00008 3.14184 D1 0.00034 0.00000 -0.00006 0.00000 -0.00005 0.00028 D2 3.12754 0.00000 0.00003 0.00003 0.00006 3.12760 D3 0.00803 0.00000 0.00003 0.00000 0.00003 0.00805 D4 -3.11316 0.00000 -0.00001 0.00000 -0.00001 -3.11316 D5 1.26605 0.00000 0.00002 0.00001 0.00003 1.26608 D6 -0.84725 0.00000 0.00001 0.00002 0.00003 -0.84722 D7 -2.94838 0.00000 0.00002 0.00001 0.00003 -2.94835 D8 0.00504 0.00000 -0.00001 -0.00002 -0.00003 0.00501 D9 3.08671 0.00000 0.00006 -0.00001 0.00005 3.08676 D10 -0.00601 0.00000 0.00001 -0.00001 0.00000 -0.00601 D11 -3.13997 0.00000 0.00002 0.00001 0.00003 -3.13993 D12 -3.08135 0.00000 -0.00007 -0.00001 -0.00008 -3.08143 D13 0.06788 0.00000 -0.00006 0.00001 -0.00005 0.06783 D14 -1.58163 0.00000 0.00005 -0.00002 0.00002 -1.58161 D15 2.55999 0.00000 0.00003 -0.00002 0.00001 2.56000 D16 0.51636 0.00000 0.00003 -0.00002 0.00001 0.51637 D17 1.48707 0.00000 0.00013 -0.00002 0.00011 1.48719 D18 -0.65450 0.00000 0.00012 -0.00001 0.00011 -0.65439 D19 -2.69812 0.00000 0.00011 -0.00001 0.00010 -2.69802 D20 -0.00263 0.00000 0.00001 0.00003 0.00004 -0.00258 D21 3.13197 0.00000 0.00002 0.00001 0.00003 3.13200 D22 -0.00081 0.00000 -0.00001 -0.00003 -0.00004 -0.00085 D23 -3.13527 0.00000 -0.00001 -0.00002 -0.00003 -3.13530 D24 0.00405 0.00000 0.00000 0.00002 0.00002 0.00407 D25 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D26 -0.00862 0.00000 0.00007 0.00000 0.00006 -0.00856 D27 -3.13577 0.00000 -0.00002 -0.00003 -0.00005 -3.13582 D28 0.01521 0.00000 -0.00004 0.00000 -0.00004 0.01517 D29 -3.13616 0.00000 -0.00010 0.00001 -0.00009 -3.13625 D30 0.95367 0.00000 0.00009 0.00000 0.00010 0.95377 D31 3.07570 0.00000 0.00011 0.00000 0.00011 3.07581 D32 -1.09115 0.00000 0.00011 0.00000 0.00011 -1.09104 D33 3.07756 0.00000 0.00011 -0.00001 0.00010 3.07766 D34 -1.08359 0.00000 0.00012 -0.00001 0.00011 -1.08348 D35 1.03274 0.00000 0.00012 -0.00001 0.00012 1.03285 D36 -1.11049 0.00000 0.00010 0.00000 0.00010 -1.11039 D37 1.01154 0.00000 0.00012 -0.00001 0.00011 1.01165 D38 3.12787 0.00000 0.00012 0.00000 0.00011 3.12799 D39 -1.04271 0.00000 -0.00003 0.00000 -0.00003 -1.04275 D40 1.08909 0.00000 -0.00003 0.00000 -0.00003 1.08905 D41 -3.13097 0.00000 -0.00002 -0.00001 -0.00003 -3.13099 D42 3.12806 0.00000 -0.00004 0.00000 -0.00004 3.12802 D43 -1.02333 0.00000 -0.00004 0.00000 -0.00004 -1.02336 D44 1.03980 0.00000 -0.00003 0.00000 -0.00003 1.03977 D45 1.02347 0.00000 -0.00004 0.00000 -0.00004 1.02343 D46 -3.12791 0.00000 -0.00004 0.00000 -0.00004 -3.12796 D47 -1.06478 0.00000 -0.00003 -0.00001 -0.00004 -1.06482 D48 -0.02861 0.00000 0.00001 -0.00001 0.00000 -0.02861 D49 -3.13847 0.00000 0.00006 -0.00001 0.00005 -3.13842 D50 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 D51 -1.06627 0.00000 0.00005 0.00000 0.00005 -1.06622 D52 -2.13093 0.00000 0.00000 -0.00001 -0.00001 -2.13094 D53 1.04240 0.00000 0.00005 -0.00001 0.00004 1.04244 D54 1.00715 0.00000 0.00008 0.00003 0.00011 1.00726 D55 3.10355 0.00000 0.00009 0.00003 0.00012 3.10367 D56 -1.08921 0.00000 0.00008 0.00003 0.00011 -1.08910 D57 -1.13142 0.00000 0.00006 0.00003 0.00009 -1.13134 D58 0.96498 0.00000 0.00007 0.00003 0.00010 0.96508 D59 3.05540 0.00000 0.00006 0.00003 0.00009 3.05549 D60 3.08512 0.00000 0.00008 0.00002 0.00011 3.08523 D61 -1.10167 0.00000 0.00010 0.00003 0.00012 -1.10154 D62 0.98876 0.00000 0.00009 0.00002 0.00011 0.98886 D63 2.36966 0.00000 0.00005 -0.00004 0.00001 2.36968 D64 -0.78769 0.00000 0.00015 -0.00001 0.00014 -0.78756 D65 -1.76453 0.00000 0.00006 -0.00003 0.00003 -1.76450 D66 1.36130 0.00000 0.00016 0.00000 0.00016 1.36145 D67 0.30965 0.00000 0.00003 -0.00003 0.00001 0.30966 D68 -2.84770 0.00000 0.00013 0.00000 0.00013 -2.84757 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13755 0.00000 0.00006 0.00000 0.00005 3.13761 D71 3.10447 0.00000 0.00004 0.00000 0.00004 3.10451 D72 -0.02651 0.00000 0.00010 -0.00001 0.00009 -0.02642 D73 2.83177 0.00000 0.00013 0.00001 0.00014 2.83190 D74 -0.30749 0.00000 0.00004 0.00001 0.00006 -0.30743 D75 -0.32093 0.00000 0.00007 0.00001 0.00008 -0.32085 D76 2.82300 0.00000 -0.00002 0.00002 0.00000 2.82300 D77 3.13280 0.00000 -0.00012 0.00000 -0.00012 3.13269 D78 -0.02728 0.00000 -0.00010 0.00001 -0.00009 -0.02737 D79 -0.01111 0.00000 -0.00003 0.00000 -0.00003 -0.01115 D80 3.11199 0.00000 -0.00001 0.00000 -0.00001 3.11198 D81 -3.13645 0.00000 0.00012 -0.00001 0.00011 -3.13634 D82 -0.00139 0.00000 0.00008 0.00000 0.00007 -0.00131 D83 0.00744 0.00000 0.00003 -0.00001 0.00003 0.00747 D84 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14069 D85 0.00727 0.00000 0.00001 0.00001 0.00001 0.00729 D86 3.13920 0.00000 0.00003 0.00000 0.00003 3.13923 D87 -3.11608 0.00000 -0.00001 0.00001 -0.00001 -3.11608 D88 0.01585 0.00000 0.00001 0.00000 0.00001 0.01585 D89 3.13785 0.00000 0.00004 -0.00001 0.00004 3.13788 D90 0.00032 0.00000 0.00002 -0.00001 0.00001 0.00033 D91 0.00591 0.00000 0.00002 0.00000 0.00002 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14146 0.00000 -0.00004 0.00000 -0.00004 -3.14150 D94 0.00333 0.00000 -0.00003 0.00000 -0.00003 0.00329 D95 -0.00393 0.00000 -0.00002 0.00000 -0.00002 -0.00396 D96 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D97 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D98 -3.13504 0.00000 0.00004 0.00000 0.00003 -3.13501 D99 3.13839 0.00000 -0.00002 0.00001 -0.00001 3.13838 D100 0.00335 0.00000 0.00002 0.00000 0.00002 0.00337 D101 -3.10974 0.00000 0.00002 -0.00001 0.00001 -3.10973 D102 0.02732 0.00000 0.00000 -0.00001 -0.00001 0.02730 D103 0.00182 0.00000 -0.00003 0.00000 -0.00003 0.00179 D104 3.13888 0.00000 -0.00005 -0.00001 -0.00006 3.13882 D105 -0.02210 0.00000 0.00007 0.00000 0.00007 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13291 0.00000 0.00012 -0.00001 0.00011 -3.13280 D108 -0.00199 0.00000 0.00005 0.00000 0.00005 -0.00194 D109 3.13914 0.00000 -0.00002 0.00000 -0.00002 3.13911 D110 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13749 0.00000 0.00001 0.00000 0.00001 -3.13748 D113 -3.14044 0.00000 0.00005 0.00001 0.00005 -3.14039 D114 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D115 -0.00085 0.00000 0.00004 0.00000 0.00004 -0.00081 D116 3.14027 0.00000 0.00000 -0.00001 0.00000 3.14027 D117 0.00072 0.00000 -0.00002 0.00000 -0.00003 0.00070 D118 3.14120 0.00000 -0.00005 0.00000 -0.00005 3.14115 D119 -3.14039 0.00000 0.00002 0.00000 0.00002 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00008 D121 3.13183 0.00000 -0.00009 0.00001 -0.00008 3.13175 D122 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00868 0.00000 -0.00006 0.00001 -0.00005 -0.00873 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000831 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-5.200923D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927910 6.677683 2 9 0 -2.006184 10.812516 2.835499 3 9 0 2.413206 9.468310 0.000871 4 8 0 1.073008 8.393369 4.472317 5 7 0 1.116850 11.170535 5.084021 6 7 0 2.152598 10.907490 5.912852 7 7 0 2.697557 12.553248 4.461087 8 7 0 -0.511510 7.358082 6.486359 9 7 0 3.790074 4.281257 11.977950 10 6 0 3.071292 11.761190 5.500818 11 6 0 1.461867 12.147031 4.227251 12 6 0 -0.104919 10.396289 5.145688 13 6 0 -0.064372 9.169072 4.193957 14 6 0 -1.365233 8.319711 4.372512 15 6 0 -1.374065 7.104575 3.433799 16 6 0 -1.499561 7.859471 5.800674 17 6 0 -2.209288 7.235607 8.040797 18 6 0 -0.891025 7.006889 7.765451 19 6 0 2.997937 4.743608 11.267970 20 6 0 0.109591 6.428536 8.681372 21 6 0 -0.108388 6.397962 10.064232 22 6 0 0.832876 5.843011 10.916258 23 6 0 2.017490 5.315542 10.389328 24 6 0 2.251162 5.348263 9.010200 25 6 0 1.300414 5.902036 8.167152 26 6 0 0.063030 9.652207 2.751845 27 6 0 1.188632 9.324929 1.997874 28 6 0 1.314214 9.798901 0.702257 29 6 0 0.354180 10.599524 0.106113 30 6 0 -0.774438 10.932159 0.846906 31 6 0 -0.898435 10.457620 2.141424 32 1 0 4.042920 11.818814 5.970771 33 1 0 0.791120 12.526673 3.470026 34 1 0 0.903458 7.945426 5.320809 35 1 0 -2.219684 8.957468 4.136190 36 1 0 -2.757821 7.022030 8.946021 37 1 0 -1.011512 6.825052 10.485966 38 1 0 0.658310 5.824825 11.985811 39 1 0 3.169762 4.939669 8.604937 40 1 0 1.475114 5.923634 7.097977 41 1 0 1.961694 8.704697 2.431026 42 1 0 0.486853 10.952847 -0.909170 43 1 0 -1.557558 11.555488 0.432296 44 1 0 -0.946574 11.044983 4.901388 45 1 0 -0.209806 10.061689 6.178070 46 1 0 -0.495177 6.482249 3.614969 47 1 0 -2.270921 6.503581 3.600112 48 1 0 -1.365193 7.427034 2.390244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728042 5.419687 0.000000 4 O 4.648867 4.244157 4.790142 0.000000 5 N 5.472156 3.864890 5.515117 2.844073 0.000000 6 N 5.994923 5.174417 6.090211 3.092161 1.352378 7 N 7.660838 5.272368 5.430582 4.465857 2.190565 8 N 2.553164 5.243657 7.420820 2.763852 4.376403 9 N 9.348784 12.642720 13.124470 8.979222 10.106163 10 C 7.270047 5.812459 5.994980 4.048849 2.083852 11 C 6.606861 3.968032 5.093414 3.781699 1.344112 12 C 4.096387 3.020766 5.802693 2.419221 1.447750 13 C 4.035555 2.883912 4.879539 1.404576 2.488645 14 C 2.848973 2.997883 5.891275 2.441394 3.846320 15 C 3.717703 3.808722 5.631666 2.954264 5.045783 16 C 1.733181 4.215377 7.178845 2.944093 4.280460 17 C 1.717971 6.319070 9.539015 4.984769 5.940486 18 C 2.539574 6.326990 8.790064 4.077313 5.343929 19 C 8.191505 11.531671 12.231608 7.950283 9.115103 20 C 3.986025 7.607234 9.481453 4.743931 6.036725 21 C 4.704244 8.680121 10.819275 6.053665 7.005795 22 C 6.078565 9.902268 11.609733 6.934433 7.904312 23 C 6.760538 10.171873 11.194736 6.736177 7.952256 24 C 6.292494 9.279546 9.908030 5.590447 7.113395 25 C 4.975470 7.966990 8.980243 4.462092 6.107084 26 C 5.265373 2.373807 3.622844 2.358973 2.975719 27 C 6.429429 3.622344 2.346947 2.646516 3.596626 28 C 7.599844 4.074700 1.344996 4.030764 4.595671 29 C 7.843855 3.614724 2.351661 4.944449 5.068263 30 C 6.924239 2.342225 3.608282 4.796052 4.646174 31 C 5.600347 1.354547 4.065423 3.685211 3.637100 32 H 8.071043 6.887251 6.619708 4.774873 3.125456 33 H 6.764359 3.341537 4.900998 4.262423 2.133118 34 H 4.125904 4.781525 5.735875 0.974340 3.240823 35 H 2.849044 2.275650 6.231010 3.357530 4.114427 36 H 2.453822 7.229884 10.617886 6.047300 6.865727 37 H 4.432296 8.684405 11.342518 6.555060 7.252183 38 H 6.777211 10.756616 12.648851 7.951225 8.741944 39 H 7.114942 9.724565 9.752483 5.779530 7.445467 40 H 4.914977 7.361340 7.988345 3.627034 5.631549 41 H 6.571573 4.511158 2.587010 2.248012 3.719206 42 H 8.878024 4.500830 2.596702 5.987897 6.030143 43 H 7.363722 2.555123 4.506595 5.765469 5.379516 44 H 4.130236 2.333391 6.147282 3.360635 2.075292 45 H 3.542356 3.868268 6.737216 2.708966 2.046094 46 H 4.208185 4.652089 5.516969 2.616606 5.170761 47 H 3.467192 4.384249 6.609478 3.938769 5.954782 48 H 4.613292 3.474278 4.914490 3.348680 5.237439 6 7 8 9 10 6 N 0.000000 7 N 2.261221 0.000000 8 N 4.474895 6.433474 0.000000 9 N 9.130921 11.230435 7.624175 0.000000 10 C 1.320067 1.359439 5.761522 9.920650 0.000000 11 C 2.203366 1.321598 5.650825 11.285579 2.088324 12 C 2.438493 3.602086 3.345657 9.962148 3.475254 13 C 3.300251 4.376329 2.955457 9.966847 4.273097 14 C 4.630808 5.868300 2.474252 10.036383 5.727095 15 C 5.748497 6.879060 3.182198 10.375065 6.761497 16 C 4.758284 6.437533 1.302996 8.884964 6.017144 17 C 6.085797 8.072716 2.305152 7.760264 7.403845 18 C 5.283034 7.386395 1.379654 6.861989 6.590289 19 C 8.208857 10.364090 6.481936 1.159879 9.083606 20 C 5.647974 7.875307 2.463312 5.387410 6.879302 21 C 6.533135 8.783855 3.726327 4.831228 7.726535 22 C 7.240490 9.495976 4.871019 3.508744 8.328406 23 C 7.164285 9.380347 5.079467 2.595288 8.158089 24 C 6.364612 8.532614 4.247529 3.509173 7.356223 25 C 5.555418 7.741160 2.868485 4.831926 6.676455 26 C 3.991741 4.275310 4.420373 11.307474 4.588497 27 C 4.331372 4.332010 5.187048 11.480769 4.663732 28 C 5.392788 4.860953 6.538096 12.795137 5.473947 29 C 6.086655 5.317354 7.208600 13.880432 6.151017 30 C 5.850808 5.267350 6.681810 13.746615 6.093917 31 C 4.871842 4.764834 5.351196 12.525446 5.361302 32 H 2.099330 2.151405 6.395842 9.641831 1.080850 33 H 3.231528 2.148815 6.124496 12.221513 3.147899 34 H 3.268744 5.018958 1.924997 8.128727 4.392262 35 H 5.106463 6.100364 3.316502 10.930569 6.141457 36 H 6.957666 8.970515 3.347952 7.718766 8.264843 37 H 6.898642 9.103219 4.065831 5.634903 8.117047 38 H 8.058983 10.298139 5.827807 3.491505 9.116910 39 H 6.625468 8.681074 4.887623 3.492207 7.495225 40 H 5.167430 7.238739 2.525548 5.645403 6.259055 41 H 4.124542 4.412933 4.937189 10.679586 4.471798 42 H 7.022588 6.023965 8.283291 14.882851 6.958498 43 H 6.649936 5.944129 7.440706 14.656525 6.867203 44 H 3.262948 3.968427 4.036664 10.874813 4.124987 45 H 2.523227 4.196267 2.737802 9.113235 3.756672 46 H 5.645683 6.911330 3.002037 9.651279 6.644046 47 H 6.656628 7.875628 3.486562 10.576509 7.732682 48 H 6.074306 6.860932 4.184696 11.331231 6.938514 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346454 1.553544 0.000000 14 C 4.760459 2.549190 1.563820 0.000000 15 C 5.839387 3.921311 2.560329 1.535518 0.000000 16 C 5.443242 2.968076 2.521182 1.506490 2.487511 17 C 7.220983 4.774927 4.810107 3.917145 4.683929 18 C 6.669035 4.355359 4.256050 3.668844 4.359596 19 C 10.331598 8.891730 8.888427 8.909159 9.277004 20 C 7.373536 5.318847 5.260960 4.931321 5.495024 21 C 8.341933 6.338667 6.491619 6.137463 6.787038 22 C 9.212986 7.410214 7.553613 7.333917 7.902488 23 C 9.216786 7.603576 7.587257 7.527943 7.942460 24 C 8.350020 6.779981 6.569359 6.589079 6.879182 25 C 7.385720 5.594866 5.321884 5.229735 5.568085 26 C 3.218340 2.512439 1.526216 2.538117 3.003453 27 C 3.606804 3.567888 2.533198 3.629269 3.682291 28 C 4.238053 4.702648 3.806462 4.778934 4.684822 29 C 4.539331 5.064524 4.351074 5.133818 5.125914 30 C 4.231276 4.383485 3.849080 4.427621 4.658538 31 C 3.574326 3.107898 2.562987 3.125109 3.624826 32 H 3.132000 4.461940 5.200774 6.636737 7.616036 33 H 1.080472 2.854692 3.539694 4.812782 5.838535 34 H 4.377348 2.655979 1.924526 2.487230 3.074890 35 H 4.871901 2.749822 2.166444 1.092094 2.154446 36 H 8.144826 5.732891 5.869120 4.953813 5.683853 37 H 8.579777 6.488005 6.780921 6.303447 7.067010 38 H 10.040480 8.262450 8.509950 8.263263 8.882861 39 H 8.603901 7.243248 6.914060 7.064297 7.216221 40 H 6.853606 5.129579 4.619115 4.608353 4.789431 41 H 3.914831 3.808118 2.725529 3.871178 3.833175 42 H 5.362792 6.109113 5.433931 6.185450 6.093734 43 H 4.885542 5.066553 4.698369 5.102209 5.371528 44 H 2.733049 1.090352 2.190384 2.807507 4.226510 45 H 3.308903 1.090308 2.180510 2.762163 4.198934 46 H 6.024505 4.220796 2.782056 2.169593 1.092043 47 H 6.795258 4.715246 3.510890 2.171451 1.092339 48 H 5.800451 4.242315 2.824926 2.173995 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226559 1.365996 0.000000 19 C 7.734819 6.613615 5.702114 0.000000 20 C 3.596577 2.537499 1.474664 4.227530 0.000000 21 C 4.716916 3.034752 2.503539 3.719560 1.400268 22 C 5.972904 4.411617 3.775451 2.453544 2.420887 23 C 6.316405 5.202682 4.266713 1.435408 2.792122 24 C 5.538514 4.939374 3.764807 2.453733 2.421041 25 C 4.155915 3.756645 2.486859 3.720028 1.399887 26 C 3.866645 6.243107 5.748406 10.258285 6.749334 27 C 4.882134 7.240721 6.554634 10.497465 7.363598 28 C 6.137798 8.534618 7.908674 11.833225 8.745099 29 C 6.585763 8.991469 8.551200 12.878986 9.538975 30 C 5.874269 8.214339 7.955351 12.693603 9.079812 31 C 4.527895 6.848525 6.598278 11.451003 7.747293 32 H 6.813547 8.023771 7.121749 8.900048 7.202328 33 H 5.697536 7.608533 7.193630 11.236284 8.050459 34 H 2.451970 4.194205 3.174475 7.071577 3.771546 35 H 2.120066 4.267419 4.329161 9.789917 5.699096 36 H 3.489661 1.079784 2.208824 6.611460 2.940124 37 H 4.822881 2.753557 2.729246 4.584716 2.161170 38 H 6.859454 5.077062 4.648564 2.675478 3.403656 39 H 6.179944 5.875693 4.633371 2.675763 3.404000 40 H 3.778777 4.023058 2.686554 4.593505 2.150980 41 H 4.903999 7.143167 6.283044 9.739384 6.904927 42 H 7.650935 10.059272 9.629028 13.897587 10.610853 43 H 6.517927 8.773562 8.655009 13.585509 9.854556 44 H 3.355890 5.095260 4.950975 9.787740 6.059319 45 H 2.579857 3.931211 3.509365 8.029862 4.423611 46 H 2.771792 4.805588 4.202195 8.590293 5.102653 47 H 2.697388 4.501037 4.416727 9.468601 5.611744 48 H 3.440361 5.716457 5.412412 10.249473 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407629 1.399710 0.000000 24 C 2.789323 2.426802 1.399167 0.000000 25 C 2.414452 2.789204 2.407538 1.386115 0.000000 26 C 8.005654 9.042139 8.997651 7.904357 6.702272 27 C 8.678452 9.580600 9.336953 8.131148 7.056110 28 C 10.061648 10.963876 10.697404 9.471429 8.420832 29 C 10.818097 11.820017 11.680393 10.509855 9.377746 30 C 10.293768 11.396260 11.419241 10.342800 9.121029 31 C 8.937330 10.064281 10.147487 9.121708 7.867508 32 H 7.960868 8.394787 8.119024 7.369977 6.881402 33 H 9.047307 10.005971 10.068820 9.184488 8.136842 34 H 5.091025 5.977807 5.817838 4.708839 3.526285 35 H 6.793403 8.061469 8.385643 7.534640 6.162419 36 H 2.942678 4.262045 5.272460 5.281621 4.281389 37 H 1.084389 2.133383 3.385677 3.873478 3.402037 38 H 2.146806 1.083858 2.157660 3.408599 3.873037 39 H 3.873297 3.408705 2.157096 1.083981 2.147619 40 H 3.395752 3.872755 3.390713 2.142404 1.083569 41 H 8.238452 9.025665 8.650090 7.391547 6.418360 42 H 11.896085 12.886850 12.719203 11.529009 10.418839 43 H 11.021540 12.176207 12.282523 11.252396 9.997876 44 H 6.996593 8.148964 8.469336 7.717543 6.493387 45 H 5.341857 6.429219 6.724690 6.024426 4.851797 46 H 6.461401 7.448568 7.318924 6.159287 4.927795 47 H 6.817078 7.974703 8.117596 7.145141 5.828734 48 H 7.844019 8.946147 8.937913 7.824521 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385295 0.000000 29 C 2.825257 2.428922 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390395 0.000000 31 C 1.394890 2.378958 2.720465 2.394092 1.384320 32 H 5.558345 5.490932 6.267625 7.034749 7.088518 33 H 3.050976 3.546324 3.921086 3.901376 3.445897 34 H 3.196717 3.609190 4.993508 5.876989 5.634867 35 H 2.758596 4.040302 4.998833 5.055951 4.099699 36 H 7.296769 8.315923 9.604797 10.031300 9.209701 37 H 8.304461 9.117989 10.486837 11.128931 10.480268 38 H 10.013458 10.596738 11.980905 12.806931 12.337457 39 H 8.131327 8.173657 9.460843 10.592048 10.566631 40 H 5.897890 6.136933 7.479895 8.485671 8.319958 41 H 2.146071 1.081635 2.145963 3.402895 3.867485 42 H 3.908238 3.404925 2.147746 1.083161 2.162194 43 H 3.410145 3.868847 3.377210 2.162175 1.083382 44 H 2.753118 3.993505 4.929157 4.988493 4.059703 45 H 3.461378 4.469059 5.690011 6.121766 5.431191 46 H 3.332448 3.678456 4.770531 5.475896 5.248034 47 H 4.010078 4.742961 5.666559 5.989652 5.425119 48 H 2.668702 3.205929 3.956548 4.270620 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397948 0.000000 33 H 2.983414 4.162811 0.000000 34 H 4.434684 5.028102 4.942251 0.000000 35 H 2.824047 7.125531 4.716772 3.490210 0.000000 36 H 7.846217 8.838061 8.537131 5.234480 5.212484 37 H 9.101632 8.418547 9.218535 5.621494 6.806360 38 H 10.990823 9.141346 10.837482 6.998521 8.928205 39 H 9.422049 7.417807 9.465087 4.995619 8.072084 40 H 7.124478 6.528198 7.565052 2.751865 5.623866 41 H 3.367037 5.153544 4.130044 3.169732 4.522764 42 H 3.386798 7.792888 4.663353 6.930424 6.063211 43 H 2.135621 7.880951 3.960718 6.556424 4.572411 44 H 2.822182 5.161148 2.695141 3.633976 2.562042 45 H 4.114059 4.606099 3.796249 2.540241 3.070535 46 H 4.258817 7.390741 6.181475 2.647066 3.061422 47 H 4.432370 8.586985 6.758007 3.887981 2.512283 48 H 3.076398 7.832981 5.641093 3.742154 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726899 2.457294 0.000000 39 H 6.291964 4.957418 4.303626 0.000000 40 H 4.747576 4.298178 4.956596 2.472033 0.000000 41 H 8.218901 8.789486 10.064114 7.331578 5.454494 42 H 11.095225 12.211999 13.878276 11.570417 9.507053 43 H 9.719896 11.124364 13.085651 11.528602 9.238300 44 H 5.985300 6.999968 8.945096 8.242291 6.076002 45 H 4.836678 5.447616 7.241167 6.598959 4.561654 46 H 5.816445 6.898893 8.475478 6.380526 4.040476 47 H 5.393014 7.007456 8.908482 7.556132 5.157924 48 H 6.714287 8.125773 9.936626 8.085494 5.700027 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950460 2.518397 0.000000 44 H 4.476343 5.985465 4.539460 0.000000 45 H 4.538411 7.176940 6.087839 1.771895 0.000000 46 H 3.518126 6.435718 6.082418 4.762056 4.411725 47 H 4.911894 6.909045 6.005473 4.906276 4.853266 48 H 3.564023 5.171805 4.573259 4.423872 4.756464 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318838 0.0729705 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4704581872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4280013942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000060 -0.000002 -0.000009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3645 3466. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3669 3508. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000618 0.000001663 0.000002117 2 9 0.000000978 0.000002087 0.000001648 3 9 -0.000001894 -0.000000711 -0.000000509 4 8 -0.000001400 -0.000000398 0.000000831 5 7 -0.000000078 -0.000001636 0.000003006 6 7 0.000001240 -0.000001342 -0.000006226 7 7 0.000007148 -0.000004177 -0.000001857 8 7 -0.000000338 0.000000924 -0.000001071 9 7 0.000000560 -0.000002528 -0.000001285 10 6 0.000002643 0.000002072 0.000002062 11 6 0.000001259 -0.000000462 0.000003852 12 6 0.000001045 0.000002131 -0.000000278 13 6 -0.000000553 -0.000001750 -0.000001262 14 6 0.000000048 0.000000433 0.000000919 15 6 -0.000001276 0.000001871 0.000000360 16 6 -0.000000867 0.000001419 0.000002982 17 6 -0.000000762 0.000001271 0.000000494 18 6 -0.000001034 0.000000816 -0.000000620 19 6 -0.000001753 -0.000003393 -0.000003249 20 6 0.000000274 -0.000000441 -0.000000007 21 6 0.000001071 -0.000001469 0.000001595 22 6 0.000000028 0.000000026 -0.000001195 23 6 -0.000000867 -0.000000645 -0.000001315 24 6 -0.000000676 -0.000001872 -0.000001836 25 6 0.000001329 -0.000001163 -0.000000285 26 6 -0.000002132 0.000000991 0.000000455 27 6 -0.000001060 -0.000000252 0.000000829 28 6 -0.000000537 0.000000506 -0.000001189 29 6 -0.000001387 0.000001513 0.000000607 30 6 -0.000000145 0.000001351 0.000000598 31 6 0.000000776 -0.000000189 0.000000608 32 1 0.000002284 -0.000001771 -0.000000992 33 1 0.000000350 0.000000128 -0.000000889 34 1 0.000001642 -0.000001309 0.000000049 35 1 -0.000001567 0.000001726 0.000001058 36 1 0.000000288 0.000001861 0.000000215 37 1 0.000001101 0.000000069 0.000001059 38 1 0.000000628 -0.000000940 -0.000000171 39 1 -0.000000579 -0.000002518 -0.000002158 40 1 -0.000000463 -0.000001531 -0.000000433 41 1 -0.000001119 -0.000000904 -0.000000585 42 1 -0.000001334 0.000000775 0.000000245 43 1 -0.000000016 0.000001758 0.000000746 44 1 0.000000749 0.000000927 0.000000992 45 1 0.000001763 0.000000549 -0.000000501 46 1 -0.000002261 0.000001331 0.000000364 47 1 -0.000001664 0.000001846 0.000000639 48 1 -0.000002061 0.000001356 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007148 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004162 RMS 0.000000824 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= -4.96D-09 DEPred=-5.20D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 7.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00057 0.00216 0.00266 0.00424 Eigenvalues --- 0.00554 0.00696 0.00856 0.01062 0.01319 Eigenvalues --- 0.01487 0.01583 0.01676 0.01829 0.01922 Eigenvalues --- 0.01987 0.02033 0.02069 0.02151 0.02153 Eigenvalues --- 0.02167 0.02208 0.02222 0.02225 0.02241 Eigenvalues --- 0.02255 0.02286 0.02362 0.02406 0.02460 Eigenvalues --- 0.02577 0.03079 0.03237 0.03724 0.04223 Eigenvalues --- 0.04418 0.04594 0.04967 0.05385 0.05462 Eigenvalues --- 0.05607 0.05703 0.05934 0.06024 0.07127 Eigenvalues --- 0.07375 0.08197 0.08403 0.08936 0.10049 Eigenvalues --- 0.10828 0.11262 0.12782 0.14179 0.14483 Eigenvalues --- 0.14846 0.15557 0.15765 0.15862 0.15985 Eigenvalues --- 0.15993 0.16012 0.16033 0.16198 0.16626 Eigenvalues --- 0.17751 0.18019 0.19192 0.20421 0.20517 Eigenvalues --- 0.20838 0.21597 0.21979 0.22276 0.22738 Eigenvalues --- 0.22814 0.23265 0.23687 0.24245 0.24379 Eigenvalues --- 0.24820 0.25092 0.25107 0.25435 0.26649 Eigenvalues --- 0.27514 0.28068 0.28774 0.29686 0.30971 Eigenvalues --- 0.31903 0.32704 0.33019 0.33645 0.33967 Eigenvalues --- 0.34424 0.34577 0.34840 0.34989 0.35194 Eigenvalues --- 0.35406 0.35517 0.35548 0.35560 0.35603 Eigenvalues --- 0.35763 0.35934 0.36184 0.36467 0.37023 Eigenvalues --- 0.37604 0.38363 0.38822 0.40009 0.41533 Eigenvalues --- 0.42072 0.43189 0.43538 0.43835 0.44218 Eigenvalues --- 0.44943 0.45605 0.46125 0.47236 0.47592 Eigenvalues --- 0.48368 0.48884 0.49968 0.50222 0.50523 Eigenvalues --- 0.51778 0.52815 0.53326 0.55498 0.59621 Eigenvalues --- 0.60617 0.62868 1.28326 Eigenvalue 1 is 6.86D-08 Eigenvector: D14 D15 D16 D48 D32 1 -0.26153 -0.26122 -0.24703 0.20455 -0.19839 D30 D50 D31 D17 D18 1 -0.19637 0.19628 -0.18708 -0.18633 -0.18602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-3.57998267D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.13687 0.01986 0.03511 0.76070 0.04745 Iteration 1 RMS(Cart)= 0.00013041 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 -0.00001 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00002 0.00002 2.60719 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93577 0.00000 0.00001 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00000 2.95520 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06376 0.00000 0.00000 -0.00001 0.00000 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64540 0.00000 0.00000 0.00001 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64405 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86040 0.00000 0.00001 -0.00003 -0.00001 1.86039 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00001 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78843 0.00000 0.00001 0.00001 0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00001 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 -0.00001 -0.00001 2.00885 A10 2.12279 0.00000 0.00000 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00001 1.95448 A16 1.90044 0.00000 0.00000 0.00002 0.00002 1.90046 A17 1.86047 0.00000 0.00000 0.00000 -0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89703 0.00000 0.00000 -0.00002 -0.00002 1.89701 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00000 0.00001 1.92946 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91494 0.00000 0.00001 0.00000 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92758 0.00000 -0.00001 -0.00001 -0.00001 1.92756 A27 1.94421 0.00000 -0.00001 0.00001 0.00000 1.94421 A28 1.92660 0.00000 0.00001 -0.00001 0.00000 1.92660 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91481 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88996 A33 1.92295 0.00000 -0.00001 0.00001 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00001 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00001 0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10967 0.00000 0.00000 0.00001 0.00001 2.10968 A44 2.24736 0.00000 0.00000 -0.00002 -0.00001 2.24735 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 -0.00001 -0.00001 2.11333 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09855 0.00000 0.00000 0.00001 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-0.00873 0.00000 -0.00001 0.00002 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000769 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-4.403546D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927860 6.677623 2 9 0 -2.006161 10.812647 2.835566 3 9 0 2.412969 9.468183 0.000659 4 8 0 1.073053 8.393437 4.472260 5 7 0 1.116888 11.170518 5.084078 6 7 0 2.152533 10.907478 5.913038 7 7 0 2.697704 12.553173 4.461291 8 7 0 -0.511470 7.358084 6.486331 9 7 0 3.790073 4.281417 11.978065 10 6 0 3.071294 11.761160 5.501112 11 6 0 1.462033 12.146972 4.227315 12 6 0 -0.104921 10.396323 5.145647 13 6 0 -0.064358 9.169099 4.193912 14 6 0 -1.365193 8.319696 4.372476 15 6 0 -1.373988 7.104546 3.433773 16 6 0 -1.499513 7.859484 5.800643 17 6 0 -2.209286 7.235507 8.040724 18 6 0 -0.891004 7.006851 7.765417 19 6 0 2.997909 4.743666 11.268048 20 6 0 0.109607 6.428511 8.681360 21 6 0 -0.108364 6.398032 10.064224 22 6 0 0.832893 5.843115 10.916281 23 6 0 2.017487 5.315583 10.389372 24 6 0 2.251157 5.348207 9.010240 25 6 0 1.300417 5.901948 8.167163 26 6 0 0.062993 9.652241 2.751793 27 6 0 1.188518 9.324884 1.997744 28 6 0 1.314049 9.798855 0.702121 29 6 0 0.354031 10.599547 0.106043 30 6 0 -0.774518 10.932251 0.846906 31 6 0 -0.898466 10.457700 2.141427 32 1 0 4.042870 11.818771 5.971177 33 1 0 0.791386 12.526605 3.470001 34 1 0 0.903533 7.945523 5.320776 35 1 0 -2.219664 8.957421 4.136153 36 1 0 -2.757830 7.021872 8.945926 37 1 0 -1.011471 6.825177 10.485937 38 1 0 0.658340 5.825008 11.985836 39 1 0 3.169746 4.939563 8.605001 40 1 0 1.475111 5.923472 7.097985 41 1 0 1.961558 8.704584 2.430840 42 1 0 0.486664 10.952863 -0.909247 43 1 0 -1.557627 11.555630 0.432352 44 1 0 -0.946539 11.045040 4.901299 45 1 0 -0.209898 10.061732 6.178022 46 1 0 -0.495099 6.482229 3.614975 47 1 0 -2.270841 6.503546 3.600057 48 1 0 -1.365086 7.426995 2.390216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904795 0.000000 3 F 8.727981 5.419686 0.000000 4 O 4.648892 4.244161 4.790164 0.000000 5 N 5.472148 3.864882 5.515335 2.844015 0.000000 6 N 5.994830 5.174415 6.090618 3.092171 1.352378 7 N 7.660835 5.272453 5.430974 4.465760 2.190566 8 N 2.553162 5.243681 7.420836 2.763901 4.376358 9 N 9.348780 12.642728 13.124680 8.979310 10.106072 10 C 7.269977 5.812518 5.995508 4.048835 2.083861 11 C 6.606902 3.968092 5.093605 3.781577 1.344109 12 C 4.096409 3.020681 5.802768 2.419220 1.447752 13 C 4.035559 2.883913 4.879546 1.404576 2.488658 14 C 2.848965 2.997956 5.891207 2.441400 3.846334 15 C 3.717691 3.808872 5.631526 2.954269 5.045800 16 C 1.733180 4.215394 7.178805 2.944113 4.280417 17 C 1.717969 6.319087 9.539011 4.984825 5.940497 18 C 2.539574 6.327012 8.790100 4.077379 5.343905 19 C 8.191498 11.531695 12.231814 7.950385 9.115050 20 C 3.986030 7.607262 9.481543 4.744016 6.036694 21 C 4.704240 8.680090 10.819348 6.053714 7.005692 22 C 6.078562 9.902243 11.609848 6.934495 7.904205 23 C 6.760537 10.171895 11.194904 6.736272 7.952200 24 C 6.292506 9.279626 9.908225 5.590583 7.113411 25 C 4.975485 7.967079 8.980401 4.462233 6.107121 26 C 5.265358 2.373807 3.622844 2.358986 2.975805 27 C 6.429388 3.622342 2.346947 2.646537 3.596798 28 C 7.599795 4.074698 1.344997 4.030785 4.595855 29 C 7.843812 3.614722 2.351662 4.944468 5.068412 30 C 6.924215 2.342225 3.608282 4.796070 4.646269 31 C 5.600333 1.354550 4.065419 3.685221 3.637164 32 H 8.070937 6.887316 6.620342 4.774880 3.125467 33 H 6.764463 3.341621 4.901001 4.262269 2.133112 34 H 4.125940 4.781526 5.735899 0.974342 3.240700 35 H 2.849023 2.275735 6.230929 3.357533 4.114479 36 H 2.453826 7.229902 10.617881 6.047358 6.865754 37 H 4.432284 8.684325 11.342545 6.555073 7.252033 38 H 6.777206 10.756558 12.648949 7.951266 8.741796 39 H 7.114961 9.724686 9.752734 5.779698 7.445530 40 H 4.914999 7.361488 7.988529 3.627232 5.631664 41 H 6.571524 4.511156 2.587012 2.248033 3.719405 42 H 8.877977 4.500830 2.596701 5.987916 6.030299 43 H 7.363700 2.555122 4.506597 5.765483 5.379582 44 H 4.130332 2.333250 6.147279 3.360629 2.075304 45 H 3.542315 3.868132 6.737325 2.709021 2.046089 46 H 4.208156 4.652237 5.516889 2.616631 5.170766 47 H 3.467193 4.384387 6.609297 3.938788 5.954801 48 H 4.613290 3.474472 4.914278 3.348648 5.237467 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474793 6.433392 0.000000 9 N 9.130760 11.230188 7.624191 0.000000 10 C 1.320067 1.359441 5.761417 9.920390 0.000000 11 C 2.203361 1.321600 5.650779 11.285427 2.088332 12 C 2.438497 3.602090 3.345685 9.962178 3.475266 13 C 3.300298 4.376350 2.955481 9.966901 4.273156 14 C 4.630804 5.868334 2.474252 10.036405 5.727120 15 C 5.748513 6.879099 3.182190 10.375091 6.761544 16 C 4.758187 6.437485 1.302996 8.884977 6.017065 17 C 6.085712 8.072699 2.305156 7.760258 7.403762 18 C 5.282927 7.386322 1.379663 6.861988 6.590169 19 C 8.208737 10.363902 6.481954 1.159880 9.083400 20 C 5.647858 7.875196 2.463330 5.387402 6.879150 21 C 6.532925 8.783657 3.726327 4.831217 7.726277 22 C 7.240280 9.495751 4.871026 3.508732 8.328130 23 C 7.164154 9.380168 5.079485 2.595285 8.157884 24 C 6.364580 8.532518 4.247567 3.509172 7.356125 25 C 5.555404 7.741104 2.868530 4.831923 6.676391 26 C 3.991901 4.275452 4.420400 11.307563 4.588700 27 C 4.331681 4.332270 5.187068 11.480918 4.664105 28 C 5.393122 4.861289 6.538116 12.795301 5.474382 29 C 6.086923 5.317674 7.208624 13.880564 6.151393 30 C 5.850977 5.267589 6.681839 13.746701 6.094176 31 C 4.871956 4.764999 5.351222 12.525507 5.361482 32 H 2.099335 2.151412 6.395711 9.641489 1.080852 33 H 3.231520 2.148816 6.124482 12.221391 3.147903 34 H 3.268632 5.018785 1.925055 8.128793 4.392128 35 H 5.106481 6.100463 3.316496 10.930578 6.141522 36 H 6.957587 8.970512 3.347952 7.718743 8.264761 37 H 6.898370 9.102982 4.065813 5.634890 8.116735 38 H 8.058722 10.297863 5.827807 3.491488 9.116573 39 H 6.625511 8.681026 4.887674 3.492209 7.495199 40 H 5.167526 7.238773 2.525616 5.645403 6.259106 41 H 4.124915 4.413194 4.937200 10.679766 4.472219 42 H 7.022874 6.024315 8.283314 14.882995 6.958905 43 H 6.650061 5.944349 7.440733 14.656588 6.867421 44 H 3.262942 3.968448 4.036738 10.874866 4.124995 45 H 2.523210 4.196259 2.737829 9.113304 3.756659 46 H 5.645697 6.911339 3.002013 9.651298 6.644079 47 H 6.656631 7.875668 3.486575 10.576556 7.732717 48 H 6.074347 6.861000 4.184683 11.331248 6.938597 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346448 1.553552 0.000000 14 C 4.760496 2.549207 1.563823 0.000000 15 C 5.839416 3.921331 2.560336 1.535523 0.000000 16 C 5.443222 2.968074 2.521179 1.506485 2.487522 17 C 7.221022 4.774996 4.810141 3.917142 4.683895 18 C 6.669017 4.355415 4.256090 3.668850 4.359583 19 C 10.331494 8.891787 8.888494 8.909183 9.277020 20 C 7.373491 5.318912 5.261015 4.931338 5.495021 21 C 8.341820 6.338671 6.491634 6.137459 6.787036 22 C 9.212854 7.410223 7.553639 7.333922 7.902497 23 C 9.216689 7.603630 7.587318 7.527965 7.942472 24 C 8.349987 6.780093 6.569463 6.589126 6.879200 25 C 7.385719 5.594993 5.321993 5.229783 5.568094 26 C 3.218410 2.512447 1.526221 2.538111 3.003458 27 C 3.606935 3.567949 2.533204 3.629214 3.682189 28 C 4.238225 4.702698 3.806469 4.778886 4.684737 29 C 4.539502 5.064538 4.351081 5.133801 5.125901 30 C 4.231415 4.383463 3.849088 4.427639 4.658601 31 C 3.574427 3.107864 2.562991 3.125136 3.624902 32 H 3.132011 4.461953 5.200842 6.636754 7.616081 33 H 1.080468 2.854690 3.539660 4.812835 5.838568 34 H 4.377185 2.655950 1.924519 2.487246 3.074919 35 H 4.872005 2.749846 2.166445 1.092091 2.154450 36 H 8.144887 5.732972 5.869158 4.953809 5.683810 37 H 8.579631 6.487959 6.780897 6.303420 7.067000 38 H 10.040309 8.262426 8.509954 8.263256 8.882869 39 H 8.603904 7.243397 6.914196 7.064363 7.216251 40 H 6.853676 5.129769 4.619275 4.608428 4.789442 41 H 3.914956 3.808214 2.725534 3.871093 3.832996 42 H 5.362976 6.109129 5.433937 6.185431 6.093717 43 H 4.885670 5.066507 4.698374 5.102243 5.371629 44 H 2.733080 1.090349 2.190387 2.807566 4.226563 45 H 3.308902 1.090307 2.180520 2.762135 4.198923 46 H 6.024504 4.220821 2.782082 2.169598 1.092043 47 H 6.795296 4.715270 3.510897 2.171458 1.092335 48 H 5.800493 4.242326 2.824914 2.173999 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431273 0.000000 18 C 2.226567 1.365996 0.000000 19 C 7.734833 6.613605 5.702111 0.000000 20 C 3.596593 2.537503 1.474670 4.227522 0.000000 21 C 4.716912 3.034764 2.503538 3.719549 1.400269 22 C 5.972906 4.411625 3.775453 2.453532 2.420888 23 C 6.316420 5.202679 4.266714 1.435404 2.792118 24 C 5.538551 4.939374 3.764819 2.453733 2.421044 25 C 4.155956 3.756645 2.486873 3.720024 1.399892 26 C 3.866638 6.243128 5.748445 10.258384 6.749398 27 C 4.882105 7.240731 6.554673 10.497619 7.363678 28 C 6.137770 8.534620 7.908709 11.833390 8.745179 29 C 6.585746 8.991470 8.551233 12.879122 9.539044 30 C 5.874268 8.214347 7.955383 12.693698 9.079869 31 C 4.527897 6.848539 6.598308 11.451076 7.747342 32 H 6.813446 8.023639 7.121585 8.899769 7.202121 33 H 5.697555 7.608631 7.193658 11.236210 8.050455 34 H 2.452001 4.194268 3.174545 7.071657 3.771627 35 H 2.120050 4.267408 4.329159 9.789929 5.699105 36 H 3.489665 1.079783 2.208816 6.611430 2.940114 37 H 4.822857 2.753579 2.729239 4.584704 2.161170 38 H 6.859448 5.077075 4.648565 2.675463 3.403657 39 H 6.179995 5.875692 4.633386 2.675766 3.404005 40 H 3.778839 4.023055 2.686573 4.593504 2.150986 41 H 4.903956 7.143174 6.283082 9.739566 6.905016 42 H 7.650917 10.059268 9.629059 13.897734 10.610923 43 H 6.517931 8.773565 8.655034 13.585583 9.854601 44 H 3.355945 5.095396 4.951083 9.787823 6.059426 45 H 2.579809 3.931254 3.509419 8.029958 4.423695 46 H 2.771791 4.805530 4.202159 8.590299 5.102629 47 H 2.697423 4.501009 4.416728 9.468631 5.611756 48 H 3.440368 5.716431 5.412399 10.249482 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789329 2.426809 1.399169 0.000000 25 C 2.414458 2.789209 2.407536 1.386114 0.000000 26 C 8.005679 9.042181 8.997737 7.904488 6.702399 27 C 8.678507 9.580683 9.337083 8.131314 7.056256 28 C 10.061701 10.963961 10.697541 9.471603 8.420981 29 C 10.818129 11.820076 11.680507 10.510013 9.377886 30 C 10.293778 11.396288 11.419322 10.342933 9.121155 31 C 8.937331 10.064296 10.147549 9.121822 7.867621 32 H 7.960539 8.394430 8.118749 7.369826 6.881293 33 H 9.047250 10.005890 10.068757 9.184474 8.136862 34 H 5.091067 5.977858 5.817916 4.708958 3.526420 35 H 6.793386 8.061460 8.385654 7.534679 6.162461 36 H 2.942693 4.262049 5.272439 5.281595 4.281364 37 H 1.084388 2.133383 3.385674 3.873483 3.402043 38 H 2.146807 1.083857 2.157659 3.408604 3.873041 39 H 3.873302 3.408710 2.157098 1.083980 2.147621 40 H 3.395758 3.872762 3.390712 2.142404 1.083569 41 H 8.238527 9.025774 8.650243 7.391728 6.418511 42 H 11.896118 12.886913 12.719322 11.529173 10.418981 43 H 11.021531 12.176214 12.282585 11.252515 9.997992 44 H 6.996643 8.149013 8.469420 7.717678 6.493541 45 H 5.341870 6.429249 6.724779 6.024581 4.851963 46 H 6.461383 7.448564 7.318922 6.159287 4.927781 47 H 6.817103 7.974739 8.117624 7.145163 5.828744 48 H 7.844012 8.946149 8.937918 7.824531 6.542461 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405783 1.385295 0.000000 29 C 2.825259 2.428923 1.384938 0.000000 30 C 2.443040 2.785958 2.380685 1.390393 0.000000 31 C 1.394889 2.378953 2.720460 2.394088 1.384321 32 H 5.558570 5.491354 6.268132 7.035186 7.088814 33 H 3.050958 3.546304 3.921091 3.901416 3.445961 34 H 3.196728 3.609210 4.993529 5.877009 5.634883 35 H 2.758577 4.040238 4.998771 5.055914 4.099700 36 H 7.296792 8.315935 9.604798 10.031300 9.209708 37 H 8.304441 9.117999 10.486842 11.128911 10.480225 38 H 10.013476 10.596802 11.980970 12.806964 12.337454 39 H 8.131500 8.173870 9.461069 10.592259 10.566814 40 H 5.898066 6.137117 7.480081 8.485857 8.320138 41 H 2.146069 1.081635 2.145964 3.402897 3.867487 42 H 3.908239 3.404925 2.147746 1.083161 2.162193 43 H 3.410147 3.868848 3.377211 2.162177 1.083382 44 H 2.753075 3.993500 4.929131 4.988430 4.059608 45 H 3.461386 4.469143 5.690080 6.121780 5.431150 46 H 3.332496 3.678409 4.770507 5.475942 5.248140 47 H 4.010064 4.742839 5.666438 5.989600 5.425150 48 H 2.668683 3.205762 3.956406 4.270585 3.875229 31 32 33 34 35 31 C 0.000000 32 H 6.398148 0.000000 33 H 2.983468 4.162818 0.000000 34 H 4.434692 5.027972 4.942090 0.000000 35 H 2.824063 7.125585 4.716911 3.490219 0.000000 36 H 7.846232 8.837923 8.537258 5.234542 5.212475 37 H 9.101584 8.418159 9.218456 5.621504 6.806317 38 H 10.990808 9.140917 10.837368 6.998552 8.928182 39 H 9.422206 7.417740 9.465095 4.995763 8.072145 40 H 7.124645 6.528218 7.565125 2.752066 5.623936 41 H 3.367033 5.154028 4.130012 3.169751 4.522680 42 H 3.386796 7.793371 4.663404 6.930445 6.063173 43 H 2.135622 7.881205 3.960804 6.556437 4.572431 44 H 2.822087 5.161153 2.695187 3.633969 2.562117 45 H 4.114002 4.606084 3.796254 2.540264 3.070486 46 H 4.258922 7.390774 6.181468 2.647105 3.061426 47 H 4.432420 8.587011 6.758061 3.888036 2.512274 48 H 3.076492 7.833069 5.641128 3.742150 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336684 0.000000 38 H 4.726918 2.457296 0.000000 39 H 6.291932 4.957423 4.303629 0.000000 40 H 4.747543 4.298183 4.956601 2.472036 0.000000 41 H 8.218911 8.789520 10.064209 7.331806 5.454674 42 H 11.095219 12.211979 13.878312 11.570637 9.507238 43 H 9.719897 11.124300 13.085623 11.528772 9.238473 44 H 5.985454 6.999974 8.945112 8.242455 6.076206 45 H 4.836734 5.447563 7.241158 6.599154 4.561884 46 H 5.816374 6.898868 8.475475 6.380538 4.040458 47 H 5.392971 7.007482 8.908524 7.556156 5.157920 48 H 6.714254 8.125757 9.936626 8.085516 5.700035 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950462 2.518400 0.000000 44 H 4.476375 5.985400 4.539341 0.000000 45 H 4.538551 7.176956 6.087760 1.771879 0.000000 46 H 3.517983 6.435761 6.082553 4.762108 4.411734 47 H 4.911704 6.908986 6.005546 4.906340 4.853254 48 H 3.563768 5.171768 4.573394 4.423909 4.756445 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774682 1.771120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318828 0.0729696 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4594078312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4169516519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000062 -0.000002 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3609 3359. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3645 3573. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000002063 0.000000798 0.000001364 2 9 0.000001564 0.000000956 0.000000919 3 9 -0.000002308 -0.000000395 -0.000000169 4 8 -0.000003868 -0.000001597 0.000003377 5 7 0.000001331 -0.000003271 0.000001693 6 7 -0.000000514 -0.000001539 -0.000000039 7 7 0.000006390 -0.000002101 0.000000307 8 7 0.000002477 0.000002086 0.000004902 9 7 -0.000002885 -0.000005327 -0.000002889 10 6 -0.000000924 -0.000001950 -0.000006129 11 6 0.000005006 0.000001222 0.000005034 12 6 0.000001036 -0.000002116 0.000000722 13 6 -0.000000417 0.000003411 -0.000002700 14 6 0.000002428 0.000002601 0.000000256 15 6 0.000001144 0.000004046 0.000002498 16 6 -0.000001832 -0.000006904 0.000005123 17 6 0.000002782 0.000003560 0.000002158 18 6 0.000000597 -0.000001018 -0.000007607 19 6 0.000006506 0.000001773 0.000000046 20 6 0.000000852 0.000000275 -0.000002554 21 6 0.000001391 -0.000000772 0.000000543 22 6 -0.000000342 -0.000000398 -0.000003755 23 6 -0.000002998 -0.000003883 -0.000002437 24 6 -0.000002749 -0.000001876 -0.000000231 25 6 -0.000001949 0.000000919 0.000000469 26 6 -0.000001895 -0.000001633 0.000002204 27 6 0.000000995 -0.000000538 0.000001204 28 6 -0.000000842 -0.000000121 -0.000001910 29 6 0.000000314 0.000001066 -0.000000194 30 6 -0.000001098 -0.000000243 0.000002643 31 6 -0.000001216 0.000003101 0.000001413 32 1 0.000000754 -0.000001404 -0.000001161 33 1 -0.000000652 0.000000941 -0.000002859 34 1 0.000002606 -0.000001975 -0.000002438 35 1 -0.000002666 0.000004055 -0.000001166 36 1 -0.000000742 0.000002605 0.000001000 37 1 0.000000551 0.000000426 0.000000893 38 1 0.000000285 -0.000001393 0.000000506 39 1 -0.000000633 -0.000002679 -0.000002234 40 1 -0.000000796 -0.000000720 -0.000000713 41 1 -0.000000724 0.000000006 -0.000000634 42 1 -0.000001233 0.000001027 0.000000245 43 1 0.000000145 0.000001579 0.000000659 44 1 0.000001020 0.000002970 0.000000088 45 1 0.000003045 -0.000000659 -0.000000111 46 1 -0.000002542 0.000001817 0.000000385 47 1 -0.000003401 0.000001165 0.000002014 48 1 -0.000001934 0.000002104 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007607 RMS 0.000002365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007510 RMS 0.000001392 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= 1.83D-09 DEPred=-4.40D-10 R=-4.17D+00 Trust test=-4.17D+00 RLast= 5.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00091 0.00213 0.00363 0.00444 Eigenvalues --- 0.00484 0.00740 0.00820 0.01092 0.01380 Eigenvalues --- 0.01479 0.01563 0.01691 0.01810 0.01940 Eigenvalues --- 0.02033 0.02071 0.02124 0.02151 0.02167 Eigenvalues --- 0.02182 0.02207 0.02215 0.02236 0.02240 Eigenvalues --- 0.02249 0.02306 0.02383 0.02435 0.02452 Eigenvalues --- 0.02691 0.02894 0.03390 0.03860 0.04126 Eigenvalues --- 0.04469 0.04611 0.05074 0.05328 0.05495 Eigenvalues --- 0.05559 0.05789 0.05940 0.06386 0.06989 Eigenvalues --- 0.07867 0.08309 0.08417 0.08546 0.09432 Eigenvalues --- 0.10857 0.11683 0.12866 0.14033 0.14425 Eigenvalues --- 0.14931 0.15658 0.15782 0.15857 0.15990 Eigenvalues --- 0.15996 0.16020 0.16057 0.16096 0.16740 Eigenvalues --- 0.17830 0.18392 0.19057 0.20357 0.20759 Eigenvalues --- 0.21473 0.21725 0.22030 0.22309 0.22808 Eigenvalues --- 0.22848 0.23383 0.23802 0.24190 0.24606 Eigenvalues --- 0.24894 0.25072 0.25174 0.25632 0.26770 Eigenvalues --- 0.27546 0.28194 0.29251 0.29895 0.31162 Eigenvalues --- 0.31284 0.32552 0.33009 0.33907 0.34081 Eigenvalues --- 0.34432 0.34567 0.34847 0.34975 0.35210 Eigenvalues --- 0.35404 0.35513 0.35558 0.35572 0.35632 Eigenvalues --- 0.35741 0.35967 0.36098 0.36388 0.37242 Eigenvalues --- 0.37480 0.38159 0.38342 0.40454 0.41463 Eigenvalues --- 0.41880 0.43059 0.43283 0.43738 0.44137 Eigenvalues --- 0.44301 0.45545 0.46044 0.47129 0.47481 Eigenvalues --- 0.48297 0.48835 0.49631 0.49805 0.50373 Eigenvalues --- 0.51575 0.52789 0.53275 0.55249 0.59757 Eigenvalues --- 0.61199 0.63313 1.28777 Eigenvalue 1 is 7.92D-07 Eigenvector: D14 D15 D16 D13 D34 1 -0.30046 -0.26536 -0.25719 -0.22107 -0.19970 D12 D35 D33 D75 D73 1 -0.18868 -0.18790 -0.18738 -0.17132 -0.16486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-1.08248272D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02959 0.03302 0.01195 0.21648 0.70896 Iteration 1 RMS(Cart)= 0.00012713 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 -0.00001 1.84123 R7 2.55562 0.00000 0.00000 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00001 0.00000 0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60719 -0.00001 -0.00002 0.00000 -0.00002 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 -0.00001 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06421 0.00000 0.00001 0.00000 0.00001 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 -0.00001 0.00000 -0.00001 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 -0.00001 0.00000 -0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64405 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86039 0.00001 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-0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000837 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-2.189170D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927873 6.677671 2 9 0 -2.006184 10.812527 2.835526 3 9 0 2.413162 9.468312 0.000839 4 8 0 1.073022 8.393386 4.472313 5 7 0 1.116874 11.170555 5.084001 6 7 0 2.152631 10.907510 5.912815 7 7 0 2.697586 12.553258 4.461041 8 7 0 -0.511494 7.358100 6.486373 9 7 0 3.790026 4.281239 11.977999 10 6 0 3.071321 11.761218 5.500783 11 6 0 1.461886 12.147049 4.227225 12 6 0 -0.104899 10.396313 5.145679 13 6 0 -0.064364 9.169082 4.193957 14 6 0 -1.365219 8.319717 4.372521 15 6 0 -1.374029 7.104579 3.433810 16 6 0 -1.499547 7.859479 5.800684 17 6 0 -2.209296 7.235564 8.040783 18 6 0 -0.891023 7.006877 7.765454 19 6 0 2.997898 4.743580 11.268002 20 6 0 0.109590 6.428526 8.681383 21 6 0 -0.108406 6.397944 10.064242 22 6 0 0.832849 5.842992 10.916274 23 6 0 2.017466 5.315523 10.389351 24 6 0 2.251156 5.348248 9.010227 25 6 0 1.300420 5.902030 8.167173 26 6 0 0.063021 9.652211 2.751842 27 6 0 1.188613 9.324931 1.997857 28 6 0 1.314180 9.798906 0.702238 29 6 0 0.354139 10.599531 0.106107 30 6 0 -0.774469 10.932165 0.846913 31 6 0 -0.898449 10.457623 2.141433 32 1 0 4.042949 11.818849 5.970735 33 1 0 0.791132 12.526684 3.470000 34 1 0 0.903500 7.945449 5.320813 35 1 0 -2.219681 8.957461 4.136196 36 1 0 -2.757840 7.021965 8.945994 37 1 0 -1.011534 6.825031 10.485972 38 1 0 0.658273 5.824802 11.985825 39 1 0 3.169760 4.939652 8.604971 40 1 0 1.475135 5.923630 7.098001 41 1 0 1.961677 8.704695 2.430998 42 1 0 0.486796 10.952854 -0.909178 43 1 0 -1.557594 11.555491 0.432311 44 1 0 -0.946555 11.045006 4.901383 45 1 0 -0.209776 10.061719 6.178062 46 1 0 -0.495116 6.482286 3.614972 47 1 0 -2.270860 6.503553 3.600137 48 1 0 -1.365183 7.427033 2.390252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904787 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648881 4.244153 4.790149 0.000000 5 N 5.472210 3.864882 5.515118 2.844074 0.000000 6 N 5.994982 5.174405 6.090208 3.092155 1.352375 7 N 7.660898 5.272371 5.430579 4.465856 2.190570 8 N 2.553165 5.243649 7.420833 2.763864 4.376419 9 N 9.348776 12.642729 13.124551 8.979264 10.106217 10 C 7.270108 5.812458 5.994996 4.048857 2.083856 11 C 6.606915 3.968034 5.093417 3.781702 1.344112 12 C 4.096437 3.020749 5.802689 2.419222 1.447751 13 C 4.035568 2.883906 4.879540 1.404576 2.488653 14 C 2.848970 2.997882 5.891268 2.441394 3.846332 15 C 3.717690 3.808733 5.631637 2.954246 5.045779 16 C 1.733180 4.215370 7.178847 2.944103 4.280482 17 C 1.717968 6.319068 9.539024 4.984791 5.940549 18 C 2.539572 6.326986 8.790082 4.077334 5.343974 19 C 8.191497 11.531679 12.231679 7.950322 9.115160 20 C 3.986025 7.607234 9.481487 4.743959 6.036773 21 C 4.704243 8.680118 10.819314 6.053695 7.005850 22 C 6.078561 9.902266 11.609783 6.934466 7.904366 23 C 6.760532 10.171878 11.194795 6.736212 7.952309 24 C 6.292495 9.279560 9.908090 5.590485 7.113446 25 C 4.975473 7.967000 8.980288 4.462124 6.107127 26 C 5.265375 2.373805 3.622844 2.358975 2.975725 27 C 6.429428 3.622341 2.346947 2.646521 3.596632 28 C 7.599841 4.074698 1.344996 4.030771 4.595672 29 C 7.843848 3.614723 2.351662 4.944455 5.068260 30 C 6.924231 2.342224 3.608282 4.796055 4.646172 31 C 5.600344 1.354548 4.065421 3.685211 3.637101 32 H 8.071105 6.887251 6.619734 4.774886 3.125460 33 H 6.764405 3.341537 4.900989 4.262423 2.133118 34 H 4.125939 4.781533 5.735880 0.974339 3.240821 35 H 2.849040 2.275653 6.231002 3.357536 4.114452 36 H 2.453817 7.229881 10.617894 6.047323 6.865799 37 H 4.432297 8.684399 11.342552 6.555090 7.252240 38 H 6.777207 10.756613 12.648901 7.951258 8.742001 39 H 7.114944 9.724585 9.752553 5.779571 7.445518 40 H 4.914985 7.361358 7.988390 3.627068 5.631587 41 H 6.571575 4.511156 2.587011 2.248019 3.719219 42 H 8.878014 4.500828 2.596706 5.987903 6.030140 43 H 7.363713 2.555127 4.506594 5.765473 5.379514 44 H 4.130287 2.333372 6.147276 3.360638 2.075295 45 H 3.542419 3.868248 6.737212 2.708964 2.046091 46 H 4.208184 4.652080 5.516919 2.616561 5.170728 47 H 3.467169 4.384283 6.609448 3.938744 5.954788 48 H 4.613274 3.474294 4.914469 3.348680 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474913 6.433493 0.000000 9 N 9.130991 11.230511 7.624179 0.000000 10 C 1.320067 1.359437 5.761545 9.920733 0.000000 11 C 2.203360 1.321601 5.650842 11.285641 2.088324 12 C 2.438496 3.602091 3.345672 9.962187 3.475261 13 C 3.300253 4.376339 2.955462 9.966877 4.273111 14 C 4.630815 5.868312 2.474252 10.036391 5.727110 15 C 5.748485 6.879051 3.182197 10.375060 6.761494 16 C 4.758306 6.437556 1.302996 8.884965 6.017171 17 C 6.085873 8.072788 2.305154 7.760255 7.403922 18 C 5.283090 7.386447 1.379655 6.861986 6.590345 19 C 8.208931 10.364168 6.481938 1.159880 9.083691 20 C 5.648034 7.875364 2.463315 5.387405 6.879366 21 C 6.533209 8.783925 3.726329 4.831219 7.726611 22 C 7.240564 9.496048 4.871020 3.508736 8.328486 23 C 7.164354 9.380417 5.079468 2.595287 8.158167 24 C 6.364673 8.532676 4.247538 3.509174 7.356293 25 C 5.555468 7.741209 2.868495 4.831924 6.676511 26 C 3.991741 4.275321 4.420377 11.307514 4.588514 27 C 4.331372 4.332017 5.187058 11.480828 4.663751 28 C 5.392784 4.860953 6.538107 12.795204 5.473961 29 C 6.086648 5.317353 7.208606 13.880488 6.151027 30 C 5.850801 5.267355 6.681811 13.746654 6.093926 31 C 4.871838 4.764844 5.351195 12.525476 5.361312 32 H 2.099332 2.151403 6.395867 9.641927 1.080850 33 H 3.231524 2.148822 6.124509 12.221570 3.147901 34 H 3.268731 5.018949 1.925024 8.128751 4.392257 35 H 5.106484 6.100393 3.316503 10.930577 6.141486 36 H 6.957755 8.970601 3.347953 7.718755 8.264933 37 H 6.898720 9.103293 4.065832 5.634891 8.117127 38 H 8.059062 10.298218 5.827807 3.491494 9.116995 39 H 6.625526 8.681135 4.887635 3.492214 7.495294 40 H 5.167469 7.238778 2.525567 5.645400 6.259101 41 H 4.124550 4.412944 4.937202 10.679655 4.471826 42 H 7.022582 6.023964 8.283297 14.882913 6.958508 43 H 6.649930 5.944137 7.440705 14.656558 6.867212 44 H 3.262952 3.968437 4.036675 10.874844 4.124993 45 H 2.523229 4.196270 2.737817 9.113266 3.756674 46 H 5.645640 6.911286 3.002043 9.651283 6.644011 47 H 6.656620 7.875629 3.486542 10.576464 7.732683 48 H 6.074305 6.860936 4.184703 11.331244 6.938525 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346466 1.553548 0.000000 14 C 4.760474 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443264 2.968098 2.521187 1.506490 2.487513 17 C 7.221045 4.774982 4.810125 3.917142 4.683912 18 C 6.669078 4.355397 4.256065 3.668842 4.359585 19 C 10.331661 8.891770 8.888455 8.909164 9.276995 20 C 7.373584 5.318886 5.260980 4.931324 5.495016 21 C 8.341990 6.338709 6.491640 6.137465 6.787029 22 C 9.213044 7.410254 7.553636 7.333919 7.902479 23 C 9.216844 7.603615 7.587282 7.527947 7.942450 24 C 8.350074 6.780021 6.569388 6.589090 6.879178 25 C 7.385765 5.594902 5.321909 5.229745 5.568082 26 C 3.218353 2.512437 1.526216 2.538112 3.003434 27 C 3.606814 3.567886 2.533198 3.629262 3.682262 28 C 4.238057 4.702643 3.806463 4.778929 4.684800 29 C 4.539332 5.064514 4.351074 5.133814 5.125901 30 C 4.231281 4.383474 3.849079 4.427615 4.658531 31 C 3.574335 3.107889 2.562985 3.125104 3.624820 32 H 3.132000 4.461947 5.200790 6.636753 7.616034 33 H 1.080474 2.854690 3.539700 4.812792 5.838532 34 H 4.377347 2.655988 1.924537 2.487252 3.074895 35 H 4.871930 2.749846 2.166452 1.092095 2.154447 36 H 8.144898 5.732950 5.869138 4.953807 5.683831 37 H 8.579836 6.488048 6.780941 6.303448 7.067003 38 H 10.040542 8.262490 8.509972 8.263263 8.882851 39 H 8.603956 7.243289 6.914093 7.064312 7.216220 40 H 6.853647 5.129616 4.619144 4.608371 4.789433 41 H 3.914847 3.808123 2.725531 3.871170 3.833136 42 H 5.362793 6.109102 5.433931 6.185444 6.093721 43 H 4.885548 5.066543 4.698368 5.102206 5.371528 44 H 2.733053 1.090352 2.190389 2.807521 4.226519 45 H 3.308900 1.090306 2.180509 2.762173 4.198938 46 H 6.024471 4.220774 2.782022 2.169588 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800460 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716915 3.034754 2.503541 3.719554 1.400270 22 C 5.972901 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792118 24 C 5.538521 4.939374 3.764811 2.453731 2.421042 25 C 4.155923 3.756647 2.486863 3.720024 1.399888 26 C 3.866645 6.243116 5.748416 10.258320 6.749353 27 C 4.882136 7.240732 6.554650 10.497518 7.363625 28 C 6.137801 8.534627 7.908689 11.833284 8.745128 29 C 6.585762 8.991472 8.551210 12.879035 9.538997 30 C 5.874264 8.214338 7.955355 12.693637 9.079826 31 C 4.527891 6.848527 6.598281 11.451030 7.747304 32 H 6.813574 8.023850 7.121809 8.900146 7.202397 33 H 5.697553 7.608586 7.193667 11.236341 8.050500 34 H 2.452000 4.194243 3.174507 7.071600 3.771575 35 H 2.120066 4.267416 4.329160 9.789923 5.699100 36 H 3.489657 1.079783 2.208825 6.611450 2.940126 37 H 4.822879 2.753565 2.729250 4.584709 2.161174 38 H 6.859451 5.077062 4.648565 2.675474 3.403656 39 H 6.179955 5.875692 4.633375 2.675764 3.404001 40 H 3.778793 4.023063 2.686563 4.593499 2.150984 41 H 4.904003 7.143182 6.283065 9.739446 6.904961 42 H 7.650933 10.059273 9.629037 13.897641 10.610876 43 H 6.517922 8.773559 8.655010 13.585538 9.854566 44 H 3.355909 5.095311 4.951007 9.787774 6.059351 45 H 2.579881 3.931280 3.509411 8.029898 4.423653 46 H 2.771801 4.805585 4.202195 8.590292 5.102654 47 H 2.697381 4.500996 4.416690 9.468551 5.611705 48 H 3.440365 5.716440 5.412407 10.249480 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042164 8.997681 7.904392 6.702300 27 C 8.678484 9.580638 9.336998 8.131195 7.056148 28 C 10.061681 10.963917 10.697453 9.471481 8.420873 29 C 10.818121 11.820048 11.680433 10.509900 9.377780 30 C 10.293782 11.396279 11.419268 10.342834 9.121054 31 C 8.937341 10.064296 10.147508 9.121735 7.867529 32 H 7.960953 8.394877 8.119113 7.370055 6.881464 33 H 9.047356 10.006022 10.068871 9.184537 8.136882 34 H 5.091055 5.977834 5.817861 4.708864 3.526311 35 H 6.793404 8.061471 8.385647 7.534652 6.162431 36 H 2.942682 4.262045 5.272453 5.281618 4.281389 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238492 9.025713 8.650143 7.391602 6.418403 42 H 11.896109 12.886883 12.719246 11.529057 10.418875 43 H 11.021549 12.176221 12.282545 11.252426 9.997898 44 H 6.996627 8.148996 8.469368 7.717578 6.493419 45 H 5.341902 6.429259 6.724726 6.024462 4.851831 46 H 6.461404 7.448570 7.318922 6.159288 4.927797 47 H 6.817038 7.974660 8.117548 7.145098 5.828696 48 H 7.844019 8.946149 8.937918 7.824533 6.542469 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558365 5.490958 6.267647 7.034765 7.088531 33 H 3.050982 3.546324 3.921078 3.901366 3.445893 34 H 3.196725 3.609196 4.993516 5.876999 5.634876 35 H 2.758594 4.040296 4.998827 5.055943 4.099691 36 H 7.296778 8.315934 9.604804 10.031301 9.209698 37 H 8.304479 9.118017 10.486865 11.128949 10.480276 38 H 10.013482 10.596777 11.980946 12.806961 12.337474 39 H 8.131368 8.173712 9.460905 10.592103 10.566674 40 H 5.897921 6.136971 7.479937 8.485710 8.319990 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753116 3.993503 4.929149 4.988480 4.059689 45 H 3.461372 4.469056 5.690006 6.121755 5.431179 46 H 3.332406 3.678401 4.770487 5.475863 5.248010 47 H 4.010068 4.742934 5.666541 5.989650 5.425129 48 H 2.668694 3.205911 3.956534 4.270613 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397961 0.000000 33 H 2.983419 4.162814 0.000000 34 H 4.434693 5.028097 4.942252 0.000000 35 H 2.824043 7.125560 4.716796 3.490236 0.000000 36 H 7.846218 8.838156 8.537192 5.234517 5.212478 37 H 9.101640 8.418633 9.218585 5.621526 6.806360 38 H 10.990836 9.141441 10.837535 6.998547 8.928205 39 H 9.422083 7.417885 9.465139 4.995642 8.072101 40 H 7.124505 6.528247 7.565089 2.751893 5.623885 41 H 3.367036 5.153580 4.130049 3.169736 4.522759 42 H 3.386796 7.792905 4.663342 6.930434 6.063201 43 H 2.135623 7.880963 3.960718 6.556435 4.572405 44 H 2.822173 5.161153 2.695141 3.633989 2.562070 45 H 4.114048 4.606100 3.796245 2.540247 3.070557 46 H 4.258791 7.390707 6.181440 2.647049 3.061419 47 H 4.432381 8.586983 6.758020 3.887975 2.512298 48 H 3.076398 7.832994 5.641098 3.742174 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726901 2.457289 0.000000 39 H 6.291960 4.957422 4.303631 0.000000 40 H 4.747577 4.298184 4.956597 2.472028 0.000000 41 H 8.218917 8.789523 10.064163 7.331640 5.454536 42 H 11.095223 12.212017 13.878308 11.570476 9.507093 43 H 9.719890 11.124367 13.085663 11.528642 9.238330 44 H 5.985356 7.000003 8.945128 8.242327 6.076035 45 H 4.836753 5.447665 7.241207 6.598994 4.561687 46 H 5.816439 6.898898 8.475481 6.380527 4.040480 47 H 5.392966 7.007422 8.908439 7.556089 5.157891 48 H 6.714263 8.125771 9.936626 8.085512 5.700046 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476346 5.985450 4.539446 0.000000 45 H 4.538415 7.176929 6.087827 1.771894 0.000000 46 H 3.518057 6.435687 6.082401 4.762044 4.411710 47 H 4.911851 6.909042 6.005493 4.906303 4.853278 48 H 3.563998 5.171796 4.573262 4.423884 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729700 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669101873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244534798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000031 0.000000 -0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3658 3564. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000002071 0.000001393 2 9 0.000000406 0.000001855 0.000001325 3 9 -0.000001743 -0.000000594 -0.000000669 4 8 -0.000000404 -0.000000148 -0.000000613 5 7 0.000001087 -0.000000419 -0.000000116 6 7 0.000001853 -0.000001089 -0.000000410 7 7 0.000001952 -0.000001665 -0.000000438 8 7 -0.000000709 0.000000483 0.000000219 9 7 0.000000030 -0.000003018 -0.000001908 10 6 0.000002337 -0.000001672 -0.000000639 11 6 0.000002028 -0.000000446 0.000000123 12 6 0.000001321 0.000000169 0.000000168 13 6 -0.000000098 0.000000401 0.000000435 14 6 -0.000000492 0.000001128 0.000000676 15 6 -0.000001718 0.000001282 0.000000468 16 6 0.000000128 0.000000968 0.000000855 17 6 0.000000453 0.000001327 0.000000755 18 6 0.000000206 0.000000436 0.000000244 19 6 -0.000000278 -0.000002616 -0.000001692 20 6 -0.000000182 -0.000000171 -0.000000341 21 6 0.000000599 -0.000000413 -0.000000317 22 6 0.000000560 -0.000000977 -0.000000641 23 6 0.000000071 -0.000001776 -0.000001032 24 6 -0.000000849 -0.000001581 -0.000001312 25 6 -0.000000462 -0.000000956 -0.000000549 26 6 -0.000000546 0.000000484 0.000000464 27 6 -0.000000602 -0.000000078 -0.000000537 28 6 -0.000001093 0.000000027 -0.000000152 29 6 -0.000000902 0.000000668 0.000000428 30 6 -0.000000148 0.000001288 0.000000499 31 6 -0.000000159 0.000001329 0.000000863 32 1 0.000002333 -0.000002447 -0.000001054 33 1 0.000001771 -0.000000045 0.000000374 34 1 -0.000000510 -0.000000498 -0.000000051 35 1 -0.000000270 0.000001833 0.000001098 36 1 0.000000260 0.000001485 0.000001035 37 1 0.000000895 0.000000200 0.000000471 38 1 0.000000877 -0.000001052 -0.000000457 39 1 -0.000001008 -0.000002273 -0.000001659 40 1 -0.000000970 -0.000001028 -0.000000766 41 1 -0.000001157 -0.000000643 -0.000000606 42 1 -0.000001001 0.000000755 0.000000268 43 1 -0.000000105 0.000001899 0.000001201 44 1 0.000001220 0.000001001 0.000000862 45 1 0.000001284 0.000000226 0.000000438 46 1 -0.000002132 0.000000892 0.000000064 47 1 -0.000002072 0.000001894 0.000000795 48 1 -0.000001935 0.000001501 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003018 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000345 RMS 0.000000074 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= -2.18D-09 DEPred=-2.19D-09 R= 9.97D-01 Trust test= 9.97D-01 RLast= 5.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00058 0.00151 0.00251 0.00338 Eigenvalues --- 0.00602 0.00761 0.00810 0.00976 0.01166 Eigenvalues --- 0.01406 0.01588 0.01772 0.01825 0.01863 Eigenvalues --- 0.02035 0.02093 0.02139 0.02152 0.02166 Eigenvalues --- 0.02180 0.02211 0.02228 0.02234 0.02240 Eigenvalues --- 0.02252 0.02307 0.02420 0.02461 0.02496 Eigenvalues --- 0.02622 0.03052 0.03205 0.03346 0.04066 Eigenvalues --- 0.04482 0.04819 0.04963 0.05208 0.05411 Eigenvalues --- 0.05585 0.05774 0.06284 0.06721 0.06925 Eigenvalues --- 0.07053 0.07846 0.08644 0.09161 0.10149 Eigenvalues --- 0.11456 0.11941 0.13518 0.14040 0.14472 Eigenvalues --- 0.14942 0.15270 0.15709 0.15828 0.15983 Eigenvalues --- 0.16002 0.16020 0.16051 0.16308 0.16451 Eigenvalues --- 0.18059 0.18400 0.19083 0.20299 0.21150 Eigenvalues --- 0.21526 0.21955 0.22137 0.22399 0.22834 Eigenvalues --- 0.23021 0.23407 0.23983 0.24579 0.24842 Eigenvalues --- 0.25033 0.25231 0.25505 0.25751 0.26699 Eigenvalues --- 0.27766 0.28367 0.29061 0.29425 0.30674 Eigenvalues --- 0.31767 0.32509 0.33568 0.34352 0.34407 Eigenvalues --- 0.34514 0.34692 0.34874 0.35164 0.35307 Eigenvalues --- 0.35428 0.35513 0.35563 0.35625 0.35653 Eigenvalues --- 0.35740 0.36081 0.36174 0.36511 0.37024 Eigenvalues --- 0.37428 0.37752 0.39877 0.40319 0.40623 Eigenvalues --- 0.42135 0.42498 0.43372 0.44082 0.44697 Eigenvalues --- 0.45644 0.45894 0.46110 0.47382 0.47882 Eigenvalues --- 0.48057 0.48612 0.49815 0.50280 0.51394 Eigenvalues --- 0.52645 0.52999 0.54755 0.55366 0.60277 Eigenvalues --- 0.62318 0.65614 1.29175 Eigenvalue 1 is 2.14D-07 Eigenvector: D7 D10 D5 D68 D64 1 -0.22581 0.21611 -0.20053 0.19625 0.19367 D6 D66 D62 A84 D8 1 -0.19057 0.17796 0.16753 0.16507 -0.16365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-2.89479170D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.91277 0.00068 -0.01054 0.01808 0.07902 Iteration 1 RMS(Cart)= 0.00027553 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 3.27523 0.00000 0.00000 0.00002 0.00002 3.27526 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00002 -0.00002 2.54166 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00002 0.00002 2.54002 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46231 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00003 0.00003 2.95523 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90171 0.00000 0.00000 0.00002 0.00002 2.90173 R24 2.84685 0.00000 0.00000 0.00001 0.00001 2.84687 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00001 0.00001 2.64542 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 0.00000 0.00001 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00001 0.00001 2.61600 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86040 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 -0.00002 -0.00002 2.11319 A5 2.25531 0.00000 0.00000 0.00003 0.00003 2.25534 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78573 0.00000 0.00000 0.00002 0.00002 1.78575 A8 1.95761 0.00000 0.00000 0.00003 0.00003 1.95764 A9 2.00886 0.00000 0.00000 -0.00001 -0.00001 2.00885 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14439 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 -0.00002 -0.00002 1.95446 A16 1.90045 0.00000 0.00000 0.00007 0.00007 1.90051 A17 1.86046 0.00000 0.00000 -0.00002 -0.00002 1.86044 A18 1.93142 0.00000 0.00000 0.00001 0.00001 1.93143 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89703 0.00000 0.00000 -0.00002 -0.00002 1.89701 A21 1.91345 0.00000 0.00000 -0.00005 -0.00005 1.91340 A22 1.92946 0.00000 0.00000 0.00002 0.00002 1.92948 A23 1.86972 0.00000 0.00000 0.00003 0.00003 1.86975 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91496 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 -0.00002 -0.00002 1.94418 A28 1.92661 0.00000 0.00000 -0.00001 -0.00001 1.92659 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91482 0.00000 0.00000 0.00003 0.00003 1.91485 A31 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A32 1.88997 0.00000 0.00000 -0.00002 -0.00002 1.88995 A33 1.92294 0.00000 0.00000 -0.00002 -0.00002 1.92293 A34 1.92521 0.00000 0.00000 0.00003 0.00003 1.92524 A35 1.92880 0.00000 0.00000 0.00000 0.00001 1.92880 A36 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A37 1.89674 0.00000 0.00000 -0.00002 -0.00002 1.89672 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 -0.00002 -0.00002 1.98478 A40 2.14655 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00001 0.00001 2.15176 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00002 0.00002 2.20845 A48 2.11334 0.00000 0.00000 0.00003 0.00003 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07942 0.00000 0.00000 -0.00002 -0.00002 2.07940 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10033 0.00000 0.00000 0.00002 0.00002 2.10035 A53 2.07642 0.00000 0.00000 -0.00003 -0.00003 2.07640 A54 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09278 A59 2.09856 0.00000 0.00000 -0.00002 -0.00002 2.09854 A60 2.08781 0.00000 0.00000 0.00001 0.00001 2.08782 A61 2.09581 0.00000 0.00000 -0.00001 -0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08889 0.00000 0.00000 -0.00003 -0.00003 2.08886 A71 2.10127 0.00000 0.00000 0.00003 0.00003 2.10129 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 A76 2.10266 0.00000 0.00000 -0.00001 -0.00001 2.10264 A77 2.11857 0.00000 0.00000 0.00001 0.00001 2.11858 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00002 0.00002 2.11825 A80 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08328 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00001 0.00001 2.05173 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14768 A84 3.14157 0.00000 0.00000 0.00013 0.00013 3.14169 A85 3.14182 0.00000 0.00000 0.00001 0.00001 3.14183 D1 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D2 3.12757 0.00000 0.00000 0.00011 0.00011 3.12768 D3 0.00805 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11317 0.00000 0.00000 0.00005 0.00005 -3.11312 D5 1.26608 0.00000 0.00000 -0.00015 -0.00015 1.26593 D6 -0.84723 0.00000 0.00000 -0.00014 -0.00014 -0.84737 D7 -2.94836 0.00000 0.00000 -0.00017 -0.00017 -2.94852 D8 0.00503 0.00000 0.00000 -0.00012 -0.00012 0.00491 D9 3.08677 0.00000 0.00000 -0.00008 -0.00008 3.08669 D10 -0.00601 0.00000 0.00000 0.00016 0.00016 -0.00585 D11 -3.13995 0.00000 0.00000 0.00006 0.00006 -3.13989 D12 -3.08142 0.00000 0.00000 0.00011 0.00011 -3.08131 D13 0.06783 0.00000 0.00000 0.00001 0.00001 0.06784 D14 -1.58159 0.00000 0.00000 -0.00007 -0.00007 -1.58166 D15 2.56001 0.00000 0.00000 -0.00011 -0.00010 2.55990 D16 0.51638 0.00000 0.00000 -0.00010 -0.00010 0.51628 D17 1.48719 0.00000 0.00000 -0.00001 -0.00001 1.48718 D18 -0.65439 0.00000 0.00000 -0.00005 -0.00005 -0.65444 D19 -2.69802 0.00000 0.00000 -0.00005 -0.00005 -2.69807 D20 -0.00261 0.00000 0.00000 0.00005 0.00005 -0.00256 D21 3.13199 0.00000 0.00000 0.00008 0.00008 3.13207 D22 -0.00082 0.00000 0.00000 0.00004 0.00004 -0.00077 D23 -3.13529 0.00000 0.00000 0.00001 0.00001 -3.13528 D24 0.00405 0.00000 0.00000 -0.00012 -0.00012 0.00393 D25 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D26 -0.00856 0.00000 0.00000 0.00001 0.00001 -0.00854 D27 -3.13579 0.00000 0.00000 -0.00010 -0.00010 -3.13590 D28 0.01517 0.00000 0.00000 -0.00001 -0.00001 0.01516 D29 -3.13625 0.00000 0.00000 -0.00002 -0.00002 -3.13627 D30 0.95376 0.00000 0.00000 -0.00010 -0.00010 0.95366 D31 3.07581 0.00000 0.00000 -0.00010 -0.00010 3.07570 D32 -1.09105 0.00000 0.00000 -0.00010 -0.00010 -1.09115 D33 3.07766 0.00000 0.00000 -0.00003 -0.00003 3.07763 D34 -1.08348 0.00000 0.00000 -0.00003 -0.00003 -1.08351 D35 1.03285 0.00000 0.00000 -0.00003 -0.00003 1.03282 D36 -1.11040 0.00000 0.00000 -0.00006 -0.00006 -1.11045 D37 1.01165 0.00000 0.00000 -0.00006 -0.00006 1.01160 D38 3.12798 0.00000 0.00000 -0.00006 -0.00006 3.12793 D39 -1.04274 0.00000 0.00000 0.00000 0.00000 -1.04274 D40 1.08905 0.00000 0.00000 0.00002 0.00002 1.08907 D41 -3.13099 0.00000 0.00000 -0.00001 -0.00001 -3.13099 D42 3.12802 0.00000 0.00000 0.00004 0.00004 3.12807 D43 -1.02337 0.00000 0.00000 0.00006 0.00006 -1.02330 D44 1.03978 0.00000 0.00000 0.00004 0.00004 1.03982 D45 1.02343 0.00000 0.00000 0.00005 0.00005 1.02348 D46 -3.12796 0.00000 0.00000 0.00007 0.00007 -3.12789 D47 -1.06481 0.00000 0.00000 0.00004 0.00004 -1.06477 D48 -0.02861 0.00000 0.00000 -0.00003 -0.00003 -0.02863 D49 -3.13842 0.00000 0.00000 0.00006 0.00006 -3.13836 D50 2.04359 0.00000 0.00000 -0.00007 -0.00007 2.04352 D51 -1.06622 0.00000 0.00000 0.00001 0.00001 -1.06621 D52 -2.13093 0.00000 0.00000 -0.00007 -0.00007 -2.13100 D53 1.04244 0.00000 0.00000 0.00002 0.00002 1.04246 D54 1.00723 0.00000 0.00000 0.00008 0.00007 1.00731 D55 3.10364 0.00000 0.00000 0.00009 0.00009 3.10373 D56 -1.08913 0.00000 0.00000 0.00010 0.00010 -1.08903 D57 -1.13136 0.00000 0.00000 0.00008 0.00008 -1.13128 D58 0.96505 0.00000 0.00000 0.00010 0.00009 0.96515 D59 3.05546 0.00000 0.00000 0.00011 0.00011 3.05557 D60 3.08520 0.00000 0.00000 0.00009 0.00009 3.08529 D61 -1.10157 0.00000 0.00000 0.00010 0.00010 -1.10147 D62 0.98884 0.00000 0.00000 0.00012 0.00011 0.98896 D63 2.36971 0.00000 0.00000 0.00002 0.00002 2.36973 D64 -0.78755 0.00000 0.00000 0.00015 0.00014 -0.78741 D65 -1.76448 0.00000 0.00000 0.00001 0.00001 -1.76447 D66 1.36145 0.00000 0.00000 0.00014 0.00013 1.36158 D67 0.30968 0.00000 0.00000 0.00002 0.00002 0.30970 D68 -2.84758 0.00000 0.00000 0.00015 0.00015 -2.84743 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13761 0.00000 0.00000 0.00001 0.00001 3.13762 D71 3.10451 0.00000 0.00000 -0.00005 -0.00005 3.10446 D72 -0.02641 0.00000 0.00000 -0.00004 -0.00004 -0.02645 D73 2.83189 0.00000 0.00000 -0.00003 -0.00003 2.83186 D74 -0.30745 0.00000 0.00000 -0.00006 -0.00006 -0.30751 D75 -0.32087 0.00000 0.00000 -0.00004 -0.00004 -0.32091 D76 2.82298 0.00000 0.00000 -0.00007 -0.00007 2.82291 D77 3.13269 0.00000 0.00000 0.00001 0.00001 3.13269 D78 -0.02738 0.00000 0.00000 -0.00003 -0.00003 -0.02741 D79 -0.01115 0.00000 0.00000 0.00004 0.00004 -0.01111 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11198 D81 -3.13633 0.00000 0.00000 0.00004 0.00003 -3.13629 D82 -0.00131 0.00000 0.00000 -0.00002 -0.00002 -0.00133 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 -0.00005 -0.00005 -3.14075 D85 0.00728 0.00000 0.00000 -0.00005 -0.00005 0.00723 D86 3.13922 0.00000 0.00000 -0.00004 -0.00004 3.13919 D87 -3.11609 0.00000 0.00000 -0.00002 -0.00002 -3.11610 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00003 0.00003 3.13792 D90 0.00034 0.00000 0.00000 0.00002 0.00002 0.00036 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D93 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D94 0.00329 0.00000 0.00000 -0.00001 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00002 0.00002 -0.00393 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D98 -3.13501 0.00000 0.00000 0.00002 0.00002 -3.13498 D99 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13835 D100 0.00337 0.00000 0.00000 0.00004 0.00004 0.00342 D101 -3.10972 0.00000 0.00000 0.00010 0.00010 -3.10963 D102 0.02731 0.00000 0.00000 0.00005 0.00005 0.02736 D103 0.00179 0.00000 0.00000 0.00002 0.00002 0.00181 D104 3.13883 0.00000 0.00000 -0.00003 -0.00003 3.13880 D105 -0.02203 0.00000 0.00000 -0.00008 -0.00008 -0.02212 D106 3.10882 0.00000 0.00000 -0.00010 -0.00010 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00196 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13910 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D111 0.00211 0.00000 0.00000 0.00004 0.00004 0.00215 D112 -3.13748 0.00000 0.00000 0.00004 0.00004 -3.13744 D113 -3.14039 0.00000 0.00000 0.00001 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00067 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D116 3.14027 0.00000 0.00000 -0.00002 -0.00002 3.14025 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14115 0.00000 0.00000 -0.00002 -0.00002 3.14113 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00009 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00003 0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001511 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-6.379908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993055 7.927659 6.677535 2 9 0 -2.006290 10.812464 2.835563 3 9 0 2.413168 9.468687 0.000844 4 8 0 1.072948 8.393243 4.472221 5 7 0 1.116905 11.170224 5.084116 6 7 0 2.152551 10.907061 5.913033 7 7 0 2.697874 12.552685 4.461279 8 7 0 -0.511602 7.358061 6.486312 9 7 0 3.790325 4.281746 11.977892 10 6 0 3.071414 11.760598 5.501053 11 6 0 1.462101 12.146737 4.227420 12 6 0 -0.104945 10.396098 5.145679 13 6 0 -0.064444 9.168937 4.193881 14 6 0 -1.365322 8.319563 4.372397 15 6 0 -1.374100 7.104457 3.433630 16 6 0 -1.499672 7.859305 5.800559 17 6 0 -2.209393 7.235512 8.040706 18 6 0 -0.891100 7.006902 7.765410 19 6 0 2.998067 4.744045 11.268008 20 6 0 0.109566 6.428687 8.681367 21 6 0 -0.108364 6.398198 10.064239 22 6 0 0.832966 5.843376 10.916283 23 6 0 2.017575 5.315885 10.389357 24 6 0 2.251181 5.348487 9.010211 25 6 0 1.300401 5.902182 8.167159 26 6 0 0.062932 9.652176 2.751786 27 6 0 1.188555 9.325003 1.997789 28 6 0 1.314167 9.799165 0.702250 29 6 0 0.354134 10.599870 0.106198 30 6 0 -0.774499 10.932394 0.847003 31 6 0 -0.898530 10.457663 2.141454 32 1 0 4.043036 11.818049 5.971039 33 1 0 0.791454 12.526512 3.470164 34 1 0 0.903465 7.945379 5.320768 35 1 0 -2.219787 8.957309 4.136090 36 1 0 -2.757943 7.021903 8.945909 37 1 0 -1.011477 6.825280 10.485998 38 1 0 0.658447 5.825290 11.985847 39 1 0 3.169775 4.939877 8.604943 40 1 0 1.475059 5.923659 7.097980 41 1 0 1.961610 8.704739 2.430906 42 1 0 0.486848 10.953352 -0.909023 43 1 0 -1.557611 11.555788 0.432477 44 1 0 -0.946570 11.044841 4.901423 45 1 0 -0.209873 10.061433 6.178033 46 1 0 -0.495216 6.482130 3.614855 47 1 0 -2.270965 6.503449 3.599829 48 1 0 -1.365125 7.426947 2.390085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904749 0.000000 3 F 8.728129 5.419684 0.000000 4 O 4.648931 4.244170 4.790197 0.000000 5 N 5.472201 3.865013 5.514996 2.843936 0.000000 6 N 5.994878 5.174526 6.090224 3.092049 1.352376 7 N 7.660897 5.272615 5.430247 4.465587 2.190568 8 N 2.553158 5.243564 7.420938 2.763868 4.376160 9 N 9.348834 12.642515 13.124428 8.979067 10.105564 10 C 7.270029 5.812647 5.994868 4.048635 2.083863 11 C 6.606974 3.968284 5.093175 3.781546 1.344123 12 C 4.096457 3.020779 5.802613 2.419175 1.447749 13 C 4.035601 2.883916 4.879546 1.404576 2.488625 14 C 2.848994 2.997875 5.891346 2.441425 3.846331 15 C 3.717741 3.808762 5.631785 2.954265 5.045758 16 C 1.733192 4.215330 7.178936 2.944137 4.280414 17 C 1.717972 6.318968 9.539106 4.984796 5.940340 18 C 2.539583 6.326875 8.790169 4.077318 5.343657 19 C 8.191543 11.531497 12.231654 7.950186 9.114552 20 C 3.986040 7.607087 9.481543 4.743890 6.036316 21 C 4.704302 8.679955 10.819332 6.053624 7.005365 22 C 6.078623 9.902083 11.609769 6.934360 7.903803 23 C 6.760577 10.171710 11.194797 6.736094 7.951734 24 C 6.292496 9.279406 9.908127 5.590360 7.112905 25 C 4.975470 7.966868 8.980363 4.462027 6.106643 26 C 5.265409 2.373808 3.622839 2.359013 2.975751 27 C 6.429499 3.622352 2.346937 2.646574 3.596580 28 C 7.599917 4.074707 1.344987 4.030817 4.595592 29 C 7.843907 3.614724 2.351658 4.944497 5.068214 30 C 6.924271 2.342234 3.608275 4.796098 4.646192 31 C 5.600356 1.354549 4.065419 3.685245 3.637167 32 H 8.070988 6.887434 6.619607 4.774639 3.125468 33 H 6.764554 3.341863 4.900656 4.262308 2.133138 34 H 4.126016 4.781537 5.735962 0.974340 3.240553 35 H 2.849047 2.275643 6.231055 3.357567 4.114518 36 H 2.453811 7.229776 10.617973 6.047329 6.865600 37 H 4.432413 8.684265 11.342587 6.555063 7.251819 38 H 6.777285 10.756413 12.648861 7.951149 8.741418 39 H 7.114929 9.724437 9.752595 5.779430 7.444979 40 H 4.914960 7.361277 7.988530 3.627003 5.631195 41 H 6.571638 4.511151 2.587031 2.248047 3.719095 42 H 8.878086 4.500834 2.596689 5.987942 6.030068 43 H 7.363734 2.555125 4.506594 5.765506 5.379540 44 H 4.130315 2.333405 6.147177 3.360601 2.075338 45 H 3.542400 3.868238 6.737163 2.708927 2.046072 46 H 4.208179 4.652143 5.517182 2.616594 5.170676 47 H 3.467285 4.384264 6.609571 3.938799 5.954793 48 H 4.613361 3.474373 4.914537 3.348613 5.237403 6 7 8 9 10 6 N 0.000000 7 N 2.261205 0.000000 8 N 4.474568 6.433166 0.000000 9 N 9.130148 11.229486 7.624155 0.000000 10 C 1.320062 1.359436 5.761170 9.919652 0.000000 11 C 2.203363 1.321597 5.650621 11.284880 2.088333 12 C 2.438483 3.602091 3.345496 9.961805 3.475256 13 C 3.300247 4.376260 2.955413 9.966680 4.273057 14 C 4.630781 5.868287 2.474260 10.036344 5.727060 15 C 5.748434 6.878970 3.182308 10.375133 6.761396 16 C 4.758171 6.437459 1.302991 8.884955 6.017027 17 C 6.085541 8.072540 2.305136 7.760333 7.403591 18 C 5.282646 7.386049 1.379646 6.862012 6.589875 19 C 8.208131 10.363231 6.481935 1.159882 9.082685 20 C 5.647414 7.874759 2.463301 5.387431 6.878678 21 C 6.532541 8.783271 3.726325 4.831274 7.725865 22 C 7.239801 9.495251 4.871014 3.508799 8.327598 23 C 7.163584 9.379563 5.079467 2.595289 8.157231 24 C 6.363959 8.531869 4.247519 3.509135 7.355415 25 C 5.554822 7.740521 2.868481 4.831896 6.675750 26 C 3.991833 4.275306 4.420378 11.307343 4.588559 27 C 4.331435 4.331830 5.187122 11.480683 4.663704 28 C 5.392827 4.860742 6.538180 12.795052 5.473906 29 C 6.086708 5.317268 7.208654 13.880317 6.151046 30 C 5.850891 5.267419 6.681825 13.746469 6.094026 31 C 4.871947 4.764958 5.351172 12.525287 5.361437 32 H 2.099333 2.151401 6.395447 9.640644 1.080850 33 H 3.231535 2.148820 6.124377 12.220917 3.147912 34 H 3.268417 5.018555 1.925059 8.128558 4.391856 35 H 5.106505 6.100481 3.316479 10.930516 6.141527 36 H 6.957423 8.970362 3.347935 7.718885 8.264603 37 H 6.898117 9.102730 4.065861 5.634945 8.116468 38 H 8.058275 10.297389 5.827803 3.491597 9.116076 39 H 6.624832 8.680293 4.887612 3.492134 7.494401 40 H 5.166951 7.238194 2.525563 5.645341 6.258464 41 H 4.124547 4.412617 4.937270 10.679513 4.471660 42 H 7.022618 6.023839 8.283357 14.882737 6.958498 43 H 6.650011 5.944258 7.440697 14.656354 6.867335 44 H 3.262957 3.968538 4.036511 10.874467 4.125053 45 H 2.523164 4.196257 2.737572 9.112888 3.756635 46 H 5.645556 6.911143 3.002131 9.651317 6.643856 47 H 6.656591 7.875577 3.486761 10.576726 7.732611 48 H 6.074240 6.860830 4.184772 11.331239 6.938409 11 12 13 14 15 11 C 0.000000 12 C 2.522611 0.000000 13 C 3.346455 1.553540 0.000000 14 C 4.760526 2.549219 1.563838 0.000000 15 C 5.839412 3.921323 2.560323 1.535527 0.000000 16 C 5.443247 2.968072 2.521196 1.506497 2.487552 17 C 7.220883 4.774850 4.810094 3.917156 4.684020 18 C 6.668795 4.355190 4.256005 3.668856 4.359716 19 C 10.330969 8.891417 8.888303 8.909150 9.277115 20 C 7.373133 5.318595 5.260872 4.931321 5.495149 21 C 8.341494 6.338411 6.491535 6.137479 6.787184 22 C 9.212440 7.409914 7.553502 7.333922 7.902630 23 C 9.216212 7.603277 7.587143 7.527940 7.942581 24 C 8.349487 6.779698 6.569246 6.589059 6.879269 25 C 7.385266 5.594606 5.321788 5.229726 5.568188 26 C 3.218386 2.512435 1.526231 2.538139 3.003472 27 C 3.606697 3.567856 2.533215 3.629320 3.682345 28 C 4.237901 4.702581 3.806473 4.779003 4.684940 29 C 4.539258 5.064450 4.351084 5.133886 5.126062 30 C 4.231339 4.383439 3.849097 4.427681 4.658676 31 C 3.574466 3.107883 2.563000 3.125136 3.624897 32 H 3.132007 4.461940 5.200719 6.636671 7.615888 33 H 1.080478 2.854741 3.539723 4.812913 5.838633 34 H 4.377087 2.655856 1.924530 2.487332 3.075019 35 H 4.872072 2.749899 2.166479 1.092095 2.154461 36 H 8.144743 5.732830 5.869111 4.953819 5.683930 37 H 8.579411 6.487800 6.780881 6.303508 7.067201 38 H 10.039907 8.262139 8.509835 8.263272 8.883013 39 H 8.603353 7.242972 6.913942 7.064264 7.216279 40 H 6.853246 5.129386 4.619057 4.608354 4.789515 41 H 3.914630 3.808062 2.725519 3.871205 3.833186 42 H 5.362680 6.109023 5.433938 6.185530 6.093911 43 H 4.885640 5.066498 4.698379 5.102264 5.371680 44 H 2.733158 1.090350 2.190384 2.807555 4.226562 45 H 3.308909 1.090305 2.180495 2.762154 4.198914 46 H 6.024459 4.220768 2.782044 2.169589 1.092049 47 H 6.795318 4.715296 3.510905 2.171478 1.092337 48 H 5.800468 4.242312 2.824885 2.174011 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226565 1.365996 0.000000 19 C 7.734824 6.613662 5.702134 0.000000 20 C 3.596577 2.537515 1.474666 4.227549 0.000000 21 C 4.716942 3.034815 2.503559 3.719569 1.400271 22 C 5.972923 4.411681 3.775473 2.453549 2.420898 23 C 6.316414 5.202729 4.266735 1.435407 2.792142 24 C 5.538499 4.939384 3.764810 2.453740 2.421050 25 C 4.155903 3.756649 2.486862 3.720029 1.399894 26 C 3.866669 6.243109 5.748398 10.258207 6.749295 27 C 4.882201 7.240778 6.554694 10.497451 7.363632 28 C 6.137874 8.534678 7.908740 11.833216 8.745141 29 C 6.585821 8.991496 8.551232 12.878940 9.538978 30 C 5.874306 8.214330 7.955341 12.693513 9.079769 31 C 4.527900 6.848489 6.598234 11.450891 7.747216 32 H 6.813393 8.023468 7.121278 8.898954 7.201617 33 H 5.697615 7.608523 7.193485 11.235760 8.050160 34 H 2.452076 4.194265 3.174505 7.071461 3.771506 35 H 2.120056 4.267402 4.329141 9.789885 5.699066 36 H 3.489659 1.079782 2.208824 6.611538 2.940153 37 H 4.822954 2.753679 2.729300 4.584705 2.161185 38 H 6.859481 5.077141 4.648590 2.675482 3.403667 39 H 6.179916 5.875691 4.633369 2.675771 3.404008 40 H 3.778763 4.023043 2.686557 4.593493 2.150985 41 H 4.904058 7.143231 6.283115 9.739390 6.904979 42 H 7.651004 10.059309 9.629070 13.897547 10.610867 43 H 6.517948 8.773526 8.654970 13.585389 9.854482 44 H 3.355892 5.095175 4.950803 9.787421 6.059066 45 H 2.579813 3.931089 3.509130 8.029529 4.423298 46 H 2.771794 4.805637 4.202288 8.590385 5.102760 47 H 2.697489 4.501233 4.416963 9.468853 5.612000 48 H 3.440402 5.716551 5.412509 10.249533 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407638 1.399713 0.000000 24 C 2.789322 2.426800 1.399171 0.000000 25 C 2.414448 2.789199 2.407540 1.386108 0.000000 26 C 8.005604 9.042064 8.997586 7.904306 6.702242 27 C 8.678468 9.580590 9.336954 8.131169 7.056156 28 C 10.061660 10.963863 10.697412 9.471470 8.420899 29 C 10.818065 11.819960 11.680364 10.509865 9.377782 30 C 10.293693 11.396159 11.419167 10.342762 9.121016 31 C 8.937234 10.064162 10.147387 9.121632 7.867454 32 H 7.960101 8.393850 8.118015 7.369026 6.880587 33 H 9.046974 10.005534 10.068354 9.184060 8.136494 34 H 5.090981 5.977723 5.817738 4.708734 3.526210 35 H 6.793387 8.061445 8.385616 7.534600 6.162389 36 H 2.942778 4.262150 5.272534 5.281645 4.281399 37 H 1.084386 2.133366 3.385671 3.873474 3.402044 38 H 2.146811 1.083859 2.157661 3.408600 3.873034 39 H 3.873298 3.408706 2.157100 1.083983 2.147614 40 H 3.395749 3.872747 3.390705 2.142385 1.083564 41 H 8.238488 9.025677 8.650110 7.391585 6.418420 42 H 11.896057 12.886796 12.719181 11.529032 10.418890 43 H 11.021429 12.176071 12.282419 11.252333 9.997840 44 H 6.996325 8.148652 8.469033 7.717266 6.493139 45 H 5.341553 6.428883 6.724359 6.024108 4.851486 46 H 6.461521 7.448686 7.319025 6.159359 4.927885 47 H 6.817369 7.974997 8.117856 7.145346 5.828952 48 H 7.844132 8.946247 8.937986 7.824559 6.542516 26 27 28 29 30 26 C 0.000000 27 C 1.393764 0.000000 28 C 2.405783 1.385290 0.000000 29 C 2.825254 2.428922 1.384944 0.000000 30 C 2.443041 2.785964 2.380691 1.390388 0.000000 31 C 1.394892 2.378967 2.720470 2.394088 1.384325 32 H 5.558401 5.490906 6.267595 7.034793 7.088637 33 H 3.051003 3.546157 3.920841 3.901213 3.445924 34 H 3.196767 3.609270 4.993586 5.877060 5.634927 35 H 2.758613 4.040337 4.998881 5.055997 4.099745 36 H 7.296769 8.315978 9.604852 10.031320 9.209684 37 H 8.304441 9.118029 10.486865 11.128912 10.480209 38 H 10.013370 10.596712 11.980868 12.806845 12.337329 39 H 8.131278 8.173680 9.460894 10.592074 10.566608 40 H 5.897910 6.137033 7.480026 8.485779 8.320015 41 H 2.146061 1.081634 2.145974 3.402906 3.867492 42 H 3.908233 3.404918 2.147744 1.083160 2.162189 43 H 3.410145 3.868854 3.377220 2.162177 1.083382 44 H 2.753099 3.993456 4.929066 4.988388 4.059627 45 H 3.461370 4.469045 5.689963 6.121699 5.431138 46 H 3.332508 3.678575 4.770729 5.476117 5.248224 47 H 4.010079 4.742992 5.666646 5.989763 5.425220 48 H 2.668673 3.205900 3.956616 4.270765 3.875320 31 32 33 34 35 31 C 0.000000 32 H 6.398082 0.000000 33 H 2.983564 4.162821 0.000000 34 H 4.434726 5.027656 4.942070 0.000000 35 H 2.824067 7.125575 4.717016 3.490297 0.000000 36 H 7.846176 8.837771 8.537138 5.234536 5.212463 37 H 9.101560 8.417880 9.218272 5.621497 6.806387 38 H 10.990684 9.140379 10.837016 6.998435 8.928183 39 H 9.421983 7.416825 9.464639 4.995499 8.072037 40 H 7.124484 6.527506 7.564789 2.751827 5.623852 41 H 3.367036 5.153404 4.129803 3.169795 4.522779 42 H 3.386796 7.792908 4.663141 6.930495 6.063268 43 H 2.135619 7.881098 3.960803 6.556473 4.572452 44 H 2.822147 5.161211 2.695288 3.633889 2.562148 45 H 4.114027 4.606059 3.796291 2.540100 3.070566 46 H 4.258924 7.390492 6.181505 2.647177 3.061429 47 H 4.432408 8.586863 6.758144 3.888162 2.512295 48 H 3.076486 7.832829 5.641184 3.742215 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.336810 0.000000 38 H 4.727031 2.457269 0.000000 39 H 6.291973 4.957417 4.303630 0.000000 40 H 4.747556 4.298192 4.956589 2.472008 0.000000 41 H 8.218965 8.789546 10.064112 7.331615 5.454605 42 H 11.095253 12.211980 13.878189 11.570459 9.507180 43 H 9.719848 11.124265 13.085483 11.528558 9.238338 44 H 5.985230 6.999743 8.944767 8.242023 6.075826 45 H 4.836584 5.447368 7.240828 6.598655 4.561411 46 H 5.816479 6.899050 8.475605 6.380570 4.040549 47 H 5.393192 7.007797 8.908796 7.556294 5.158092 48 H 6.714375 8.125939 9.936739 8.085499 5.700069 41 42 43 44 45 41 H 0.000000 42 H 4.287926 0.000000 43 H 4.950467 2.518405 0.000000 44 H 4.476276 5.985343 4.539374 0.000000 45 H 4.538383 7.176859 6.087767 1.771877 0.000000 46 H 3.518198 6.435973 6.082616 4.762071 4.411657 47 H 4.911898 6.909190 6.005590 4.906364 4.853296 48 H 3.563928 5.171987 4.573468 4.423931 4.756435 46 47 48 46 H 0.000000 47 H 1.775941 0.000000 48 H 1.774678 1.771122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729743 0.0655502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4813894089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4389324467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000288 -0.000030 0.000007 Rot= 1.000000 0.000000 0.000002 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004699 0.000000328 0.000000171 2 9 0.000002230 0.000002034 -0.000000358 3 9 0.000004123 -0.000002030 -0.000004355 4 8 -0.000002538 -0.000004463 -0.000008302 5 7 -0.000002634 0.000022507 0.000006496 6 7 0.000002117 -0.000014976 -0.000006303 7 7 0.000001508 0.000013290 0.000005064 8 7 0.000009919 -0.000001209 -0.000007082 9 7 -0.000007041 0.000000854 -0.000001737 10 6 0.000001226 -0.000001189 -0.000004584 11 6 0.000004534 -0.000021362 -0.000007793 12 6 -0.000002571 0.000001195 0.000005231 13 6 -0.000006140 0.000000656 -0.000002538 14 6 0.000004549 -0.000002465 0.000000978 15 6 0.000005115 0.000001405 0.000005091 16 6 -0.000004119 0.000005631 0.000002084 17 6 -0.000002437 -0.000000272 0.000001279 18 6 -0.000004005 0.000000535 0.000001877 19 6 0.000009464 -0.000007324 -0.000006595 20 6 0.000003185 -0.000005935 0.000002717 21 6 0.000004300 0.000002246 0.000002638 22 6 0.000001421 -0.000003301 -0.000004215 23 6 -0.000008446 0.000002729 0.000000201 24 6 0.000005842 -0.000002303 0.000004164 25 6 -0.000007304 -0.000001958 -0.000000334 26 6 0.000001951 0.000000618 0.000005405 27 6 -0.000005875 0.000000890 0.000009824 28 6 -0.000009528 0.000002888 -0.000002797 29 6 0.000006203 -0.000001084 0.000000552 30 6 -0.000004655 0.000000072 0.000007604 31 6 0.000003094 -0.000001202 0.000002355 32 1 0.000001519 -0.000001483 0.000000534 33 1 0.000003159 -0.000002623 0.000002116 34 1 -0.000002123 -0.000001167 -0.000001944 35 1 0.000001408 0.000002728 -0.000001019 36 1 0.000000672 0.000002234 0.000003396 37 1 -0.000002144 0.000001426 -0.000001576 38 1 0.000000009 -0.000001193 -0.000001435 39 1 -0.000001961 -0.000002343 -0.000001667 40 1 -0.000000088 0.000000913 -0.000003787 41 1 0.000000435 -0.000001705 -0.000002283 42 1 -0.000001950 0.000000803 -0.000001000 43 1 0.000000157 0.000001693 -0.000000469 44 1 0.000003363 0.000006322 -0.000001281 45 1 0.000000936 -0.000000428 0.000000994 46 1 -0.000005982 0.000002494 -0.000000483 47 1 -0.000002821 0.000002305 0.000002908 48 1 -0.000002777 0.000003216 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022507 RMS 0.000004832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011904 RMS 0.000002889 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 8.76D-09 DEPred=-6.38D-11 R=-1.37D+02 Trust test=-1.37D+02 RLast= 7.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00000 0.00077 0.00245 0.00315 0.00440 Eigenvalues --- 0.00660 0.00786 0.00815 0.00956 0.01486 Eigenvalues --- 0.01532 0.01662 0.01706 0.01837 0.01928 Eigenvalues --- 0.02031 0.02072 0.02098 0.02147 0.02166 Eigenvalues --- 0.02202 0.02220 0.02227 0.02231 0.02237 Eigenvalues --- 0.02269 0.02310 0.02323 0.02447 0.02488 Eigenvalues --- 0.02669 0.03091 0.03333 0.03949 0.04438 Eigenvalues --- 0.04667 0.04872 0.04976 0.05272 0.05362 Eigenvalues --- 0.05613 0.05663 0.06217 0.06578 0.06988 Eigenvalues --- 0.07074 0.08057 0.08376 0.08848 0.10630 Eigenvalues --- 0.11231 0.11874 0.13347 0.13968 0.14548 Eigenvalues --- 0.14913 0.15612 0.15631 0.15827 0.15974 Eigenvalues --- 0.15995 0.16021 0.16054 0.16248 0.17093 Eigenvalues --- 0.17735 0.18645 0.19148 0.19805 0.21029 Eigenvalues --- 0.21329 0.21783 0.21963 0.22310 0.22784 Eigenvalues --- 0.22924 0.23293 0.23906 0.24269 0.24596 Eigenvalues --- 0.24857 0.25138 0.25596 0.25697 0.26860 Eigenvalues --- 0.28147 0.28553 0.29181 0.30083 0.31131 Eigenvalues --- 0.31947 0.32225 0.33062 0.33608 0.34393 Eigenvalues --- 0.34427 0.34570 0.34731 0.34956 0.35125 Eigenvalues --- 0.35212 0.35513 0.35550 0.35571 0.35616 Eigenvalues --- 0.35676 0.36002 0.36034 0.36493 0.36590 Eigenvalues --- 0.37296 0.38251 0.39678 0.40743 0.41077 Eigenvalues --- 0.41863 0.42343 0.43322 0.44026 0.44316 Eigenvalues --- 0.44817 0.45863 0.46104 0.47190 0.47452 Eigenvalues --- 0.48253 0.48344 0.49504 0.50022 0.50246 Eigenvalues --- 0.52445 0.52921 0.53230 0.55213 0.59472 Eigenvalues --- 0.61222 0.65402 1.28461 Eigenvalue 1 is 2.00D-07 Eigenvector: D65 D73 D75 D67 D63 1 0.30989 -0.30931 -0.30688 0.30332 0.30167 D74 D76 D66 D68 D64 1 -0.30010 -0.29768 0.23460 0.22803 0.22638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-4.85293711D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00412 0.99174 -0.01613 0.01228 0.00799 Iteration 1 RMS(Cart)= 0.00029746 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 3.27526 0.00000 -0.00002 0.00000 -0.00002 3.27524 R2 3.24650 0.00000 -0.00001 0.00000 -0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54166 0.00001 0.00002 0.00000 0.00002 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54002 -0.00001 -0.00002 0.00000 -0.00002 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00001 0.00000 0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46230 0.00000 0.00001 0.00000 0.00001 2.46230 R14 2.60715 0.00001 0.00002 0.00000 0.00002 2.60717 R15 2.19186 -0.00001 0.00000 0.00000 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93577 0.00001 0.00002 0.00000 0.00001 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95523 -0.00001 -0.00003 0.00000 -0.00003 2.95519 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90173 -0.00001 -0.00002 0.00000 -0.00002 2.90171 R24 2.84687 0.00000 -0.00001 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64542 0.00000 -0.00001 0.00000 -0.00001 2.64541 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64405 0.00000 -0.00001 0.00000 -0.00001 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61937 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 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63596 -0.00001 -0.00001 0.00000 -0.00001 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 -0.00001 0.00000 -0.00001 2.61715 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61600 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86040 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11319 0.00000 0.00002 0.00000 0.00002 2.11321 A5 2.25534 0.00000 -0.00003 0.00000 -0.00003 2.25531 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78575 -0.00001 -0.00002 0.00000 -0.00002 1.78574 A8 1.95764 -0.00001 -0.00003 0.00000 -0.00003 1.95761 A9 2.00885 0.00000 0.00001 0.00000 0.00001 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14439 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95446 0.00000 0.00002 0.00000 0.00002 1.95448 A16 1.90051 -0.00001 -0.00007 0.00000 -0.00007 1.90045 A17 1.86044 0.00000 0.00002 0.00000 0.00002 1.86046 A18 1.93143 0.00000 -0.00001 0.00000 -0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89701 0.00000 0.00002 0.00000 0.00002 1.89703 A21 1.91340 0.00001 0.00005 0.00000 0.00005 1.91345 A22 1.92948 0.00000 -0.00002 0.00000 -0.00002 1.92946 A23 1.86975 0.00000 -0.00003 0.00000 -0.00003 1.86972 A24 1.91496 0.00000 -0.00001 0.00000 -0.00001 1.91495 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94418 0.00000 0.00002 0.00000 0.00002 1.94419 A28 1.92659 0.00000 0.00001 0.00000 0.00001 1.92661 A29 1.88491 0.00000 -0.00001 0.00000 -0.00002 1.88489 A30 1.91485 0.00000 -0.00003 0.00000 -0.00003 1.91482 A31 1.90218 0.00000 -0.00001 0.00000 -0.00001 1.90217 A32 1.88995 0.00000 0.00002 0.00000 0.00002 1.88997 A33 1.92293 0.00000 0.00002 0.00000 0.00002 1.92294 A34 1.92524 0.00000 -0.00003 0.00000 -0.00003 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 0.00000 1.92880 A36 1.89863 0.00000 -0.00001 0.00000 -0.00001 1.89862 A37 1.89672 0.00000 0.00002 0.00000 0.00002 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98478 0.00000 0.00002 0.00000 0.00002 1.98480 A40 2.14655 0.00000 -0.00001 0.00000 -0.00001 2.14655 A41 2.15176 0.00000 -0.00001 0.00000 -0.00001 2.15175 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20845 -0.00001 -0.00002 0.00000 -0.00002 2.20843 A48 2.11337 -0.00001 -0.00003 0.00000 -0.00002 2.11334 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 0.00002 0.00000 0.00002 2.07942 A51 2.10630 0.00000 -0.00001 0.00000 -0.00001 2.10629 A52 2.10035 0.00000 -0.00002 0.00000 -0.00002 2.10033 A53 2.07640 0.00000 0.00003 0.00000 0.00003 2.07642 A54 2.08791 0.00000 -0.00001 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09609 0.00000 0.00001 0.00000 0.00001 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09278 0.00000 -0.00001 0.00000 -0.00001 2.09278 A59 2.09854 0.00000 0.00002 0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09581 0.00000 0.00001 0.00000 0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08886 0.00000 0.00003 0.00000 0.00003 2.08888 A71 2.10129 0.00000 -0.00003 0.00000 -0.00003 2.10127 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06196 0.00000 -0.00001 0.00000 -0.00001 2.06195 A76 2.10264 0.00000 0.00001 0.00000 0.00001 2.10266 A77 2.11858 0.00000 -0.00001 0.00000 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0.00000 0.00003 -0.02861 D49 -3.13836 0.00000 -0.00006 0.00000 -0.00005 -3.13841 D50 2.04352 0.00000 0.00007 0.00000 0.00007 2.04359 D51 -1.06621 0.00000 -0.00001 0.00000 -0.00001 -1.06621 D52 -2.13100 0.00000 0.00006 0.00000 0.00007 -2.13093 D53 1.04246 0.00000 -0.00002 0.00000 -0.00002 1.04244 D54 1.00731 0.00000 -0.00008 -0.00001 -0.00008 1.00722 D55 3.10373 0.00000 -0.00009 -0.00001 -0.00009 3.10364 D56 -1.08903 0.00000 -0.00010 -0.00001 -0.00011 -1.08914 D57 -1.13128 0.00000 -0.00008 -0.00001 -0.00009 -1.13137 D58 0.96515 0.00000 -0.00010 -0.00001 -0.00010 0.96504 D59 3.05557 0.00000 -0.00011 -0.00001 -0.00012 3.05546 D60 3.08529 0.00000 -0.00009 -0.00001 -0.00009 3.08520 D61 -1.10147 0.00000 -0.00010 -0.00001 -0.00011 -1.10158 D62 0.98896 0.00000 -0.00012 -0.00001 -0.00012 0.98883 D63 2.36973 0.00000 -0.00002 -0.00003 -0.00005 2.36968 D64 -0.78741 0.00000 -0.00014 -0.00003 -0.00017 -0.78757 D65 -1.76447 0.00000 -0.00001 -0.00003 -0.00004 -1.76451 D66 1.36158 0.00000 -0.00013 -0.00002 -0.00016 1.36142 D67 0.30970 0.00000 -0.00002 -0.00003 -0.00005 0.30965 D68 -2.84743 0.00000 -0.00015 -0.00002 -0.00017 -2.84760 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 -0.00001 0.00000 -0.00001 3.13761 D71 3.10446 0.00000 0.00005 0.00000 0.00005 3.10451 D72 -0.02645 0.00000 0.00004 0.00000 0.00004 -0.02641 D73 2.83186 0.00000 0.00003 0.00002 0.00005 2.83190 D74 -0.30751 0.00000 0.00006 0.00001 0.00007 -0.30744 D75 -0.32091 0.00000 0.00004 0.00001 0.00005 -0.32085 D76 2.82291 0.00000 0.00007 0.00001 0.00008 2.82299 D77 3.13269 0.00000 -0.00001 0.00000 -0.00001 3.13268 D78 -0.02741 0.00000 0.00003 0.00000 0.00002 -0.02738 D79 -0.01111 0.00000 -0.00004 0.00000 -0.00004 -0.01115 D80 3.11198 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13629 0.00000 -0.00003 0.00001 -0.00003 -3.13632 D82 -0.00133 0.00000 0.00002 0.00000 0.00002 -0.00131 D83 0.00748 0.00000 -0.00001 0.00000 0.00000 0.00748 D84 -3.14075 0.00000 0.00005 0.00000 0.00005 -3.14070 D85 0.00723 0.00000 0.00005 0.00000 0.00005 0.00728 D86 3.13919 0.00000 0.00004 0.00000 0.00003 3.13922 D87 -3.11610 0.00000 0.00002 0.00000 0.00001 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13792 0.00000 -0.00003 0.00000 -0.00003 3.13789 D90 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D91 0.00594 0.00000 -0.00001 0.00000 -0.00001 0.00593 D92 -3.13162 0.00000 -0.00001 0.00000 0.00000 -3.13162 D93 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D94 0.00329 0.00000 0.00001 0.00000 0.00001 0.00329 D95 -0.00393 0.00000 -0.00002 0.00000 -0.00002 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00005 0.00000 0.00004 0.00000 0.00003 -0.00001 D98 -3.13498 0.00000 -0.00002 0.00000 -0.00002 -3.13500 D99 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D100 0.00342 0.00000 -0.00004 0.00000 -0.00004 0.00337 D101 -3.10963 0.00000 -0.00010 0.00000 -0.00009 -3.10972 D102 0.02736 0.00000 -0.00005 0.00000 -0.00005 0.02732 D103 0.00181 0.00000 -0.00002 0.00000 -0.00002 0.00179 D104 3.13880 0.00000 0.00003 0.00000 0.00003 3.13883 D105 -0.02212 0.00000 0.00008 0.00000 0.00008 -0.02203 D106 3.10872 0.00000 0.00010 0.00000 0.00010 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00049 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.00215 0.00000 -0.00004 0.00000 -0.00004 0.00211 D112 -3.13744 0.00000 -0.00004 0.00000 -0.00004 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 -0.00001 -3.14039 D114 0.00067 0.00000 0.00003 0.00000 0.00003 0.00069 D115 -0.00080 0.00000 -0.00001 0.00000 -0.00001 -0.00081 D116 3.14025 0.00000 0.00002 0.00000 0.00002 3.14027 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14113 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14036 0.00000 -0.00002 0.00000 -0.00002 -3.14038 D120 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13976 0.00000 -0.00003 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001636 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-8.593687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927921 6.677688 2 9 0 -2.006183 10.812513 2.835525 3 9 0 2.413177 9.468320 0.000848 4 8 0 1.073034 8.393395 4.472325 5 7 0 1.116857 11.170578 5.083985 6 7 0 2.152629 10.907551 5.912788 7 7 0 2.697544 12.553299 4.460999 8 7 0 -0.511492 7.358093 6.486377 9 7 0 3.790003 4.281162 11.977984 10 6 0 3.071303 11.761269 5.500741 11 6 0 1.461848 12.147072 4.227200 12 6 0 -0.104902 10.396317 5.145678 13 6 0 -0.064356 9.169084 4.193962 14 6 0 -1.365207 8.319712 4.372525 15 6 0 -1.374006 7.104567 3.433823 16 6 0 -1.499538 7.859485 5.800691 17 6 0 -2.209284 7.235608 8.040801 18 6 0 -0.891018 7.006891 7.765465 19 6 0 2.997877 4.743520 11.267996 20 6 0 0.109589 6.428525 8.681391 21 6 0 -0.108403 6.397941 10.064250 22 6 0 0.832846 5.842973 10.916277 23 6 0 2.017453 5.315485 10.389351 24 6 0 2.251139 5.348212 9.010226 25 6 0 1.300411 5.902014 8.167177 26 6 0 0.063030 9.652208 2.751847 27 6 0 1.188625 9.324934 1.997864 28 6 0 1.314192 9.798908 0.702245 29 6 0 0.354149 10.599528 0.106111 30 6 0 -0.774463 10.932155 0.846914 31 6 0 -0.898444 10.457614 2.141434 32 1 0 4.042937 11.818915 5.970679 33 1 0 0.791080 12.526692 3.469979 34 1 0 0.903507 7.945450 5.320819 35 1 0 -2.219671 8.957449 4.136190 36 1 0 -2.757829 7.022029 8.946016 37 1 0 -1.011523 6.825039 10.485986 38 1 0 0.658271 5.824783 11.985829 39 1 0 3.169734 4.939602 8.604965 40 1 0 1.475125 5.923614 7.098005 41 1 0 1.961692 8.704703 2.431008 42 1 0 0.486806 10.952850 -0.909174 43 1 0 -1.557591 11.555476 0.432309 44 1 0 -0.946571 11.044996 4.901386 45 1 0 -0.209763 10.061726 6.178064 46 1 0 -0.495088 6.482284 3.614989 47 1 0 -2.270831 6.503534 3.600156 48 1 0 -1.365164 7.427013 2.390263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904762 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648876 4.244151 4.790151 0.000000 5 N 5.472180 3.864863 5.515108 2.844081 0.000000 6 N 5.994969 5.174388 6.090181 3.092158 1.352376 7 N 7.660867 5.272337 5.430553 4.465866 2.190570 8 N 2.553165 5.243648 7.420838 2.763871 4.376445 9 N 9.348778 12.642740 13.124559 8.979271 10.106284 10 C 7.270091 5.812433 5.994962 4.048864 2.083856 11 C 6.606877 3.968002 5.093407 3.781713 1.344112 12 C 4.096403 3.020744 5.802687 2.419222 1.447751 13 C 4.035555 2.883904 4.879540 1.404576 2.488652 14 C 2.848971 2.997879 5.891269 2.441395 3.846331 15 C 3.717709 3.808736 5.631643 2.954246 5.045779 16 C 1.733180 4.215362 7.178849 2.944103 4.280483 17 C 1.717968 6.319050 9.539025 4.984787 5.940536 18 C 2.539573 6.326979 8.790086 4.077336 5.343986 19 C 8.191499 11.531689 12.231690 7.950331 9.115224 20 C 3.986025 7.607233 9.481492 4.743962 6.036803 21 C 4.704244 8.680119 10.819318 6.053697 7.005881 22 C 6.078562 9.902271 11.609788 6.934469 7.904408 23 C 6.760534 10.171885 11.194804 6.736220 7.952364 24 C 6.292495 9.279564 9.908099 5.590493 7.113502 25 C 4.975473 7.967000 8.980296 4.462131 6.107171 26 C 5.265364 2.373805 3.622844 2.358975 2.975714 27 C 6.429423 3.622342 2.346947 2.646523 3.596623 28 C 7.599835 4.074698 1.344996 4.030772 4.595657 29 C 7.843838 3.614724 2.351661 4.944456 5.068240 30 C 6.924216 2.342225 3.608281 4.796056 4.646150 31 C 5.600327 1.354548 4.065421 3.685211 3.637082 32 H 8.071095 6.887226 6.619690 4.774890 3.125461 33 H 6.764358 3.341500 4.900991 4.262434 2.133118 34 H 4.125933 4.781531 5.735881 0.974340 3.240843 35 H 2.849037 2.275647 6.230997 3.357536 4.114447 36 H 2.453815 7.229858 10.617895 6.047320 6.865781 37 H 4.432302 8.684402 11.342558 6.555092 7.252263 38 H 6.777207 10.756618 12.648906 7.951261 8.742041 39 H 7.114943 9.724590 9.752564 5.779581 7.445581 40 H 4.914986 7.361357 7.988399 3.627077 5.631631 41 H 6.571574 4.511156 2.587011 2.248022 3.719218 42 H 8.878005 4.500829 2.596704 5.987904 6.030118 43 H 7.363695 2.555127 4.506593 5.765473 5.379490 44 H 4.130234 2.333368 6.147283 3.360638 2.075295 45 H 3.542393 3.868252 6.737206 2.708956 2.046090 46 H 4.208208 4.652081 5.516923 2.616558 5.170727 47 H 3.467197 4.384290 6.609456 3.938742 5.954787 48 H 4.613288 3.474302 4.914478 3.348684 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474953 6.433524 0.000000 9 N 9.131081 11.230618 7.624179 0.000000 10 C 1.320067 1.359437 5.761585 9.920847 0.000000 11 C 2.203360 1.321600 5.650864 11.285721 2.088324 12 C 2.438497 3.602090 3.345683 9.962219 3.475261 13 C 3.300251 4.376335 2.955467 9.966888 4.273108 14 C 4.630820 5.868307 2.474249 10.036387 5.727112 15 C 5.748488 6.879047 3.182184 10.375032 6.761493 16 C 4.758320 6.437559 1.302995 8.884964 6.017182 17 C 6.085877 8.072780 2.305154 7.760258 7.403925 18 C 5.283119 7.386468 1.379655 6.861987 6.590377 19 C 8.209018 10.364268 6.481940 1.159880 9.083800 20 C 5.648084 7.875409 2.463315 5.387406 6.879422 21 C 6.533260 8.783973 3.726331 4.831221 7.726670 22 C 7.240628 9.496114 4.871021 3.508739 8.328562 23 C 7.164433 9.380502 5.079469 2.595287 8.158262 24 C 6.364753 8.532761 4.247536 3.509172 7.356388 25 C 5.555533 7.741274 2.868492 4.831923 6.676587 26 C 3.991724 4.275300 4.420380 11.307523 4.588493 27 C 4.331352 4.331998 5.187062 11.480836 4.663727 28 C 5.392756 4.860922 6.538111 12.795212 5.473926 29 C 6.086617 5.317309 7.208608 13.880497 6.150984 30 C 5.850774 5.267310 6.681813 13.746664 6.093887 31 C 4.871817 4.764809 5.351196 12.525486 5.361282 32 H 2.099333 2.151403 6.395913 9.642065 1.080850 33 H 3.231524 2.148821 6.124523 12.221639 3.147901 34 H 3.268758 5.018977 1.925029 8.128758 4.392288 35 H 5.106486 6.100379 3.316504 10.930579 6.141482 36 H 6.957756 8.970586 3.347954 7.718762 8.264932 37 H 6.898761 9.103328 4.065839 5.634893 8.117173 38 H 8.059124 10.298283 5.827809 3.491500 9.117070 39 H 6.625613 8.681233 4.887631 3.492210 7.495401 40 H 5.167532 7.238842 2.525562 5.645397 6.259174 41 H 4.124535 4.412939 4.937208 10.679662 4.471811 42 H 7.022548 6.023915 8.283300 14.882922 6.958461 43 H 6.649901 5.944087 7.440705 14.656569 6.867169 44 H 3.262954 3.968437 4.036675 10.874871 4.124995 45 H 2.523230 4.196270 2.737833 9.113294 3.756675 46 H 5.645642 6.911284 3.002029 9.651250 6.644011 47 H 6.656623 7.875624 3.486520 10.576419 7.732684 48 H 6.074306 6.860929 4.184694 11.331219 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346463 1.553547 0.000000 14 C 4.760467 2.549200 1.563820 0.000000 15 C 5.839381 3.921312 2.560317 1.535518 0.000000 16 C 5.443260 2.968092 2.521185 1.506489 2.487513 17 C 7.221027 4.774960 4.810116 3.917141 4.683920 18 C 6.669089 4.355396 4.256064 3.668841 4.359580 19 C 10.331736 8.891801 8.888467 8.909162 9.276970 20 C 7.373615 5.318895 5.260982 4.931321 5.495002 21 C 8.342022 6.338720 6.491645 6.137465 6.787019 22 C 9.213091 7.410272 7.553642 7.333918 7.902464 23 C 9.216907 7.603641 7.587292 7.527945 7.942429 24 C 8.350138 6.780046 6.569397 6.589084 6.879152 25 C 7.385812 5.594919 5.321915 5.229739 5.568059 26 C 3.218339 2.512434 1.526215 2.538111 3.003438 27 C 3.606806 3.567885 2.533199 3.629263 3.682267 28 C 4.238040 4.702640 3.806463 4.778929 4.684806 29 C 4.539303 5.064509 4.351074 5.133813 5.125908 30 C 4.231246 4.383469 3.849078 4.427615 4.658538 31 C 3.574306 3.107884 2.562983 3.125102 3.624824 32 H 3.132000 4.461948 5.200787 6.636756 7.616034 33 H 1.080474 2.854689 3.539698 4.812780 5.838523 34 H 4.377371 2.655996 1.924538 2.487247 3.074883 35 H 4.871914 2.749846 2.166451 1.092095 2.154447 36 H 8.144873 5.732924 5.869128 4.953806 5.683842 37 H 8.579859 6.488056 6.780946 6.303454 7.067003 38 H 10.040587 8.262507 8.509979 8.263264 8.882838 39 H 8.604030 7.243318 6.914102 7.064303 7.216188 40 H 6.853694 5.129633 4.619149 4.608363 4.789407 41 H 3.914851 3.808123 2.725533 3.871171 3.833139 42 H 5.362762 6.109098 5.433930 6.185444 6.093728 43 H 4.885509 5.066537 4.698367 5.102204 5.371534 44 H 2.733053 1.090353 2.190388 2.807512 4.226514 45 H 3.308900 1.090307 2.180508 2.762179 4.198941 46 H 6.024468 4.220771 2.782019 2.169587 1.092041 47 H 6.795263 4.715257 3.510882 2.171454 1.092338 48 H 5.800456 4.242327 2.824932 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613609 5.702112 0.000000 20 C 3.596577 2.537501 1.474666 4.227526 0.000000 21 C 4.716917 3.034754 2.503541 3.719555 1.400270 22 C 5.972902 4.411616 3.775451 2.453541 2.420886 23 C 6.316404 5.202679 4.266712 1.435407 2.792119 24 C 5.538518 4.939375 3.764810 2.453731 2.421042 25 C 4.155920 3.756649 2.486863 3.720024 1.399888 26 C 3.866643 6.243109 5.748415 10.258331 6.749355 27 C 4.882136 7.240729 6.554652 10.497528 7.363629 28 C 6.137800 8.534624 7.908691 11.833294 8.745131 29 C 6.585760 8.991466 8.551210 12.879045 9.538999 30 C 5.874261 8.214328 7.955352 12.693648 9.079827 31 C 4.527886 6.848515 6.598278 11.451040 7.747304 32 H 6.813590 8.023863 7.121849 8.900277 7.202464 33 H 5.697542 7.608559 7.193668 11.236405 8.050521 34 H 2.451998 4.194239 3.174508 7.071609 3.771579 35 H 2.120066 4.267415 4.329161 9.789926 5.699101 36 H 3.489657 1.079784 2.208827 6.611456 2.940130 37 H 4.822886 2.753566 2.729253 4.584708 2.161175 38 H 6.859453 5.077061 4.648564 2.675476 3.403655 39 H 6.179950 5.875693 4.633374 2.675765 3.404001 40 H 3.778788 4.023067 2.686564 4.593498 2.150985 41 H 4.904006 7.143183 6.283069 9.739457 6.904966 42 H 7.650932 10.059267 9.629037 13.897652 10.610878 43 H 6.517917 8.773546 8.655006 13.585550 9.854566 44 H 3.355891 5.095273 4.950992 9.787798 6.059349 45 H 2.579883 3.931261 3.509411 8.029924 4.423661 46 H 2.771803 4.805598 4.202193 8.590263 5.102641 47 H 2.697378 4.501005 4.416679 9.468512 5.611682 48 H 3.440364 5.716447 5.412404 10.249459 6.538361 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426803 1.399166 0.000000 25 C 2.414454 2.789203 2.407534 1.386113 0.000000 26 C 8.005678 9.042169 8.997689 7.904398 6.702304 27 C 8.678488 9.580643 9.337007 8.131204 7.056154 28 C 10.061684 10.963921 10.697461 9.471489 8.420878 29 C 10.818124 11.820053 11.680441 10.509907 9.377784 30 C 10.293785 11.396284 11.419276 10.342840 9.121057 31 C 8.937344 10.064301 10.147516 9.121741 7.867530 32 H 7.961024 8.394969 8.119227 7.370168 6.881553 33 H 9.047379 10.006059 10.068923 9.184589 8.136919 34 H 5.091058 5.977838 5.817869 4.708872 3.526317 35 H 6.793410 8.061476 8.385651 7.534650 6.162428 36 H 2.942684 4.262048 5.272459 5.281624 4.281395 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157661 3.408601 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147618 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238497 9.025718 8.650152 7.391611 6.418411 42 H 11.896112 12.886888 12.719254 11.529064 10.418879 43 H 11.021551 12.176226 12.282553 11.252431 9.997900 44 H 6.996628 8.149005 8.469385 7.717594 6.493426 45 H 5.341913 6.429275 6.724748 6.024483 4.851845 46 H 6.461393 7.448552 7.318897 6.159258 4.927773 47 H 6.817019 7.974634 8.117512 7.145057 5.828660 48 H 7.844011 8.946136 8.937900 7.824511 6.542450 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558341 5.490928 6.267604 7.034715 7.088487 33 H 3.050972 3.546325 3.921072 3.901344 3.445860 34 H 3.196725 3.609197 4.993516 5.876998 5.634875 35 H 2.758590 4.040293 4.998822 5.055938 4.099686 36 H 7.296768 8.315930 9.604800 10.031293 9.209684 37 H 8.304484 9.118023 10.486869 11.128954 10.480281 38 H 10.013487 10.596782 11.980951 12.806966 12.337480 39 H 8.131376 8.173722 9.460913 10.592111 10.566681 40 H 5.897925 6.136978 7.479943 8.485714 8.319992 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993509 4.929155 4.988485 4.059692 45 H 3.461371 4.469052 5.690001 6.121752 5.431178 46 H 3.332406 3.678403 4.770490 5.475868 5.248013 47 H 4.010073 4.742940 5.666549 5.989661 5.425140 48 H 2.668703 3.205920 3.956544 4.270625 3.875161 31 32 33 34 35 31 C 0.000000 32 H 6.397929 0.000000 33 H 2.983389 4.162813 0.000000 34 H 4.434691 5.028128 4.942270 0.000000 35 H 2.824037 7.125558 4.716774 3.490233 0.000000 36 H 7.846203 8.838166 8.537158 5.234515 5.212475 37 H 9.101644 8.418691 9.218599 5.621530 6.806372 38 H 10.990842 9.141533 10.837571 6.998551 8.928212 39 H 9.422089 7.418012 9.465201 4.995650 8.072096 40 H 7.124506 6.528331 7.565126 2.751900 5.623879 41 H 3.367036 5.153559 4.130061 3.169737 4.522756 42 H 3.386796 7.792849 4.663319 6.930434 6.063196 43 H 2.135623 7.880917 3.960677 6.556434 4.572399 44 H 2.822175 5.161155 2.695141 3.633993 2.562061 45 H 4.114048 4.606103 3.796245 2.540249 3.070570 46 H 4.258792 7.390708 6.181434 2.647032 3.061418 47 H 4.432388 8.586985 6.758009 3.887959 2.512300 48 H 3.076408 7.832990 5.641091 3.742166 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726902 2.457286 0.000000 39 H 6.291966 4.957421 4.303631 0.000000 40 H 4.747585 4.298186 4.956596 2.472026 0.000000 41 H 8.218918 8.789529 10.064167 7.331651 5.454545 42 H 11.095215 12.212022 13.878313 11.570484 9.507097 43 H 9.719873 11.124371 13.085668 11.528647 9.238330 44 H 5.985311 7.000000 8.945137 8.242349 6.076043 45 H 4.836730 5.447673 7.241223 6.599016 4.561701 46 H 5.816457 6.898897 8.475465 6.380490 4.040451 47 H 5.392979 7.007416 8.908415 7.556041 5.157852 48 H 6.714271 8.125772 9.936616 8.085484 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476353 5.985455 4.539448 0.000000 45 H 4.538410 7.176925 6.087826 1.771895 0.000000 46 H 3.518057 6.435692 6.082405 4.762037 4.411708 47 H 4.911854 6.909054 6.005505 4.906296 4.853281 48 H 3.564004 5.171808 4.573272 4.423886 4.756480 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318853 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4671732450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4247164790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000325 0.000041 -0.000017 Rot= 1.000000 -0.000001 -0.000003 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 5.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3664 3476. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3664 3476. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 -0.000000094 0.000001942 0.000001131 2 9 0.000000511 0.000001890 0.000001049 3 9 -0.000001497 -0.000000691 -0.000000725 4 8 -0.000000447 -0.000000298 -0.000000458 5 7 0.000002178 -0.000000380 -0.000000054 6 7 0.000001357 -0.000001084 -0.000000204 7 7 0.000002385 -0.000001410 -0.000000641 8 7 0.000000263 0.000000365 0.000000805 9 7 0.000000274 -0.000003229 -0.000001474 10 6 0.000002170 -0.000001840 -0.000000827 11 6 0.000001683 -0.000000371 0.000000044 12 6 0.000000804 0.000000662 0.000000740 13 6 -0.000000194 -0.000000015 0.000000183 14 6 -0.000000866 0.000001291 0.000000340 15 6 -0.000001919 0.000001387 0.000000186 16 6 -0.000000775 0.000001348 0.000000888 17 6 0.000000371 0.000001322 0.000000870 18 6 -0.000000142 0.000000411 -0.000000076 19 6 -0.000000510 -0.000002306 -0.000002473 20 6 -0.000000079 -0.000000274 -0.000000190 21 6 0.000000191 -0.000000050 0.000000045 22 6 0.000000628 -0.000001195 -0.000000290 23 6 -0.000000151 -0.000001586 -0.000000722 24 6 -0.000000222 -0.000001867 -0.000001218 25 6 -0.000000679 -0.000001132 -0.000000985 26 6 -0.000000428 0.000000379 -0.000000083 27 6 -0.000001115 -0.000000064 -0.000000077 28 6 -0.000000971 0.000000101 -0.000000273 29 6 -0.000001047 0.000000706 0.000000273 30 6 -0.000000496 0.000001387 0.000000947 31 6 -0.000000088 0.000001276 0.000000623 32 1 0.000002327 -0.000002436 -0.000000992 33 1 0.000001701 0.000000039 0.000000459 34 1 -0.000000422 -0.000000343 -0.000000147 35 1 -0.000000219 0.000001715 0.000001262 36 1 0.000000590 0.000001494 0.000001051 37 1 0.000001025 0.000000126 0.000000148 38 1 0.000000941 -0.000001094 -0.000000524 39 1 -0.000001040 -0.000002217 -0.000001623 40 1 -0.000001055 -0.000000938 -0.000000738 41 1 -0.000001024 -0.000000731 -0.000000530 42 1 -0.000001005 0.000000812 0.000000269 43 1 -0.000000026 0.000001875 0.000001164 44 1 0.000001699 0.000000657 0.000001056 45 1 0.000001144 0.000000245 0.000000279 46 1 -0.000001823 0.000000606 0.000000117 47 1 -0.000001978 0.000002015 0.000000733 48 1 -0.000001932 0.000001499 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000600 RMS 0.000000133 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -8.68D-09 DEPred=-8.59D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00005 0.00018 0.00195 0.00299 Eigenvalues --- 0.00327 0.00676 0.00829 0.00972 0.01003 Eigenvalues --- 0.01168 0.01495 0.01714 0.01844 0.01883 Eigenvalues --- 0.01994 0.02079 0.02122 0.02129 0.02157 Eigenvalues --- 0.02170 0.02179 0.02202 0.02214 0.02227 Eigenvalues --- 0.02255 0.02270 0.02306 0.02424 0.02517 Eigenvalues --- 0.02862 0.02991 0.03316 0.03554 0.03720 Eigenvalues --- 0.04046 0.04827 0.04898 0.05206 0.05373 Eigenvalues --- 0.05519 0.05630 0.05861 0.06133 0.07086 Eigenvalues --- 0.07436 0.07912 0.08407 0.08932 0.10516 Eigenvalues --- 0.11739 0.12331 0.13422 0.13717 0.14424 Eigenvalues --- 0.14762 0.15540 0.15645 0.15854 0.15872 Eigenvalues --- 0.15996 0.16002 0.16014 0.16159 0.16457 Eigenvalues --- 0.17401 0.18189 0.18837 0.19630 0.20939 Eigenvalues --- 0.21680 0.21767 0.21953 0.22079 0.22828 Eigenvalues --- 0.22840 0.23231 0.23250 0.23734 0.24347 Eigenvalues --- 0.24627 0.24916 0.25543 0.25778 0.26535 Eigenvalues --- 0.27351 0.27906 0.28212 0.28776 0.29791 Eigenvalues --- 0.31708 0.32471 0.33084 0.33615 0.34138 Eigenvalues --- 0.34395 0.34561 0.34655 0.34931 0.34962 Eigenvalues --- 0.35092 0.35439 0.35478 0.35519 0.35554 Eigenvalues --- 0.35588 0.35734 0.35873 0.36037 0.36164 Eigenvalues --- 0.36891 0.37843 0.38564 0.39642 0.40869 Eigenvalues --- 0.42334 0.42546 0.42947 0.43233 0.43882 Eigenvalues --- 0.45630 0.45902 0.46188 0.46413 0.47410 Eigenvalues --- 0.48018 0.48319 0.49082 0.49895 0.50209 Eigenvalues --- 0.51424 0.52463 0.53294 0.54920 0.59241 Eigenvalues --- 0.60425 0.65083 1.28632 Eigenvalue 1 is 3.70D-08 Eigenvector: D65 D67 D63 D66 D68 1 0.28090 0.26850 0.25098 0.23572 0.22332 D64 D7 D73 D6 D74 1 0.20580 -0.18577 -0.18231 -0.17854 -0.17703 Eigenvalue 2 is 4.57D-05 Eigenvector: D18 D19 D15 D6 D54 1 0.24497 0.23817 0.21965 0.21458 -0.21407 D16 D55 D56 D7 D66 1 0.21285 -0.20638 -0.20078 0.19940 -0.17408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-8.79137193D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36273 0.00581 0.54521 0.03040 0.05585 Iteration 1 RMS(Cart)= 0.00017119 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 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00002 0.00002 1.84126 R7 2.55562 0.00000 0.00000 0.00000 -0.00001 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 -0.00001 -0.00001 2.73584 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49456 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00001 0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 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0.00000 -0.00001 -0.00001 0.00068 D123 -0.00874 0.00000 0.00000 0.00003 0.00003 -0.00871 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000844 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-8.146728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993010 7.927558 6.677570 2 9 0 -2.006119 10.812642 2.835632 3 9 0 2.413096 9.468274 0.000808 4 8 0 1.073006 8.393272 4.472225 5 7 0 1.116923 11.170456 5.083938 6 7 0 2.152651 10.907391 5.912778 7 7 0 2.697660 12.553172 4.461068 8 7 0 -0.511534 7.358064 6.486377 9 7 0 3.790183 4.281608 11.978073 10 6 0 3.071346 11.761115 5.500807 11 6 0 1.461975 12.146948 4.227177 12 6 0 -0.104850 10.396230 5.145654 13 6 0 -0.064378 9.169002 4.193935 14 6 0 -1.365257 8.319673 4.372505 15 6 0 -1.374200 7.104608 3.433698 16 6 0 -1.499593 7.859370 5.800652 17 6 0 -2.209370 7.235331 8.040707 18 6 0 -0.891064 7.006776 7.765436 19 6 0 2.998024 4.743868 11.268063 20 6 0 0.109570 6.428513 8.681389 21 6 0 -0.108412 6.397983 10.064249 22 6 0 0.832878 5.843118 10.916303 23 6 0 2.017520 5.315687 10.389410 24 6 0 2.251192 5.348364 9.010286 25 6 0 1.300427 5.902048 8.167213 26 6 0 0.062992 9.652168 2.751847 27 6 0 1.188567 9.324865 1.997835 28 6 0 1.314162 9.798927 0.702256 29 6 0 0.354186 10.599676 0.106192 30 6 0 -0.774389 10.932349 0.847025 31 6 0 -0.898410 10.457719 2.141513 32 1 0 4.042954 11.818734 5.970798 33 1 0 0.791260 12.526590 3.469908 34 1 0 0.903545 7.945450 5.320812 35 1 0 -2.219687 8.957492 4.136248 36 1 0 -2.757957 7.021641 8.945872 37 1 0 -1.011571 6.825016 10.485983 38 1 0 0.658290 5.824965 11.985855 39 1 0 3.169809 4.939786 8.605039 40 1 0 1.475157 5.923591 7.098041 41 1 0 1.961579 8.704530 2.430929 42 1 0 0.486881 10.953082 -0.909060 43 1 0 -1.557459 11.555783 0.432479 44 1 0 -0.946519 11.044949 4.901437 45 1 0 -0.209635 10.061614 6.178039 46 1 0 -0.495345 6.482226 3.614792 47 1 0 -2.271083 6.503648 3.600005 48 1 0 -1.365355 7.427138 2.390158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904911 0.000000 3 F 8.728054 5.419688 0.000000 4 O 4.648970 4.244149 4.790098 0.000000 5 N 5.472439 3.864751 5.515043 2.844094 0.000000 6 N 5.995176 5.174280 6.090179 3.092187 1.352373 7 N 7.661129 5.272288 5.430607 4.465914 2.190571 8 N 2.553155 5.243647 7.420853 2.763916 4.376418 9 N 9.348796 12.642617 13.124510 8.979231 10.106020 10 C 7.270306 5.812350 5.995031 4.048915 2.083850 11 C 6.607160 3.967927 5.093341 3.781723 1.344113 12 C 4.096654 3.020666 5.802637 2.419233 1.447744 13 C 4.035654 2.883903 4.879525 1.404580 2.488653 14 C 2.848975 2.997929 5.891262 2.441411 3.846338 15 C 3.717593 3.808743 5.631630 2.954321 5.045800 16 C 1.733185 4.215416 7.178850 2.944152 4.280551 17 C 1.717968 6.319120 9.539036 4.984866 5.940700 18 C 2.539581 6.327001 8.790102 4.077399 5.344031 19 C 8.191520 11.531581 12.231646 7.950299 9.114986 20 C 3.986029 7.607207 9.481501 4.744001 6.036757 21 C 4.704264 8.680058 10.819313 6.053731 7.005815 22 C 6.078583 9.902188 11.609775 6.934486 7.904283 23 C 6.760550 10.171811 11.194798 6.736224 7.952196 24 C 6.292492 9.279514 9.908106 5.590491 7.113335 25 C 4.975472 7.966990 8.980321 4.462157 6.107076 26 C 5.265427 2.373803 3.622848 2.358951 2.975670 27 C 6.429461 3.622348 2.346946 2.646474 3.596577 28 C 7.599877 4.074700 1.344997 4.030719 4.595556 29 C 7.843911 3.614725 2.351656 4.944408 5.068088 30 C 6.924326 2.342231 3.608277 4.796025 4.645986 31 C 5.600435 1.354545 4.065427 3.685192 3.636952 32 H 8.071279 6.887145 6.619810 4.774945 3.125451 33 H 6.764679 3.341444 4.900847 4.262433 2.133131 34 H 4.126046 4.781533 5.735868 0.974352 3.240725 35 H 2.849053 2.275697 6.231007 3.357537 4.114400 36 H 2.453799 7.229937 10.617908 6.047410 6.865995 37 H 4.432348 8.684363 11.342577 6.555164 7.252270 38 H 6.777225 10.756514 12.648890 7.951279 8.741915 39 H 7.114931 9.724542 9.752569 5.779558 7.445383 40 H 4.914997 7.361402 7.988443 3.627114 5.631566 41 H 6.571575 4.511159 2.587017 2.247962 3.719233 42 H 8.878084 4.500832 2.596694 5.987854 6.029944 43 H 7.363830 2.555132 4.506589 5.765447 5.379300 44 H 4.130484 2.333296 6.147283 3.360669 2.075295 45 H 3.542725 3.868214 6.737133 2.708936 2.046055 46 H 4.208078 4.652100 5.516918 2.616679 5.170811 47 H 3.467002 4.384280 6.609445 3.938830 5.954808 48 H 4.613196 3.474286 4.914460 3.348734 5.237421 6 7 8 9 10 6 N 0.000000 7 N 2.261214 0.000000 8 N 4.474888 6.433502 0.000000 9 N 9.130735 11.230215 7.624177 0.000000 10 C 1.320063 1.359431 5.761531 9.920420 0.000000 11 C 2.203358 1.321605 5.650852 11.285412 2.088319 12 C 2.438458 3.602099 3.345651 9.962019 3.475236 13 C 3.300248 4.376393 2.955458 9.966798 4.273141 14 C 4.630810 5.868360 2.474265 10.036394 5.727132 15 C 5.748537 6.879126 3.182340 10.375285 6.761574 16 C 4.758350 6.437639 1.302991 8.884967 6.017226 17 C 6.085995 8.072929 2.305136 7.760281 7.404038 18 C 5.283119 7.386494 1.379652 6.861991 6.590370 19 C 8.208699 10.363909 6.481939 1.159877 9.083412 20 C 5.647985 7.875326 2.463313 5.387415 6.879307 21 C 6.533137 8.783850 3.726316 4.831233 7.726516 22 C 7.240437 9.495909 4.871011 3.508749 8.328327 23 C 7.164192 9.380246 5.079477 2.595285 8.157973 24 C 6.364515 8.532525 4.247548 3.509163 7.356118 25 C 5.555378 7.741137 2.868518 4.831912 6.676417 26 C 3.991710 4.275364 4.420374 11.307436 4.588533 27 C 4.331354 4.332071 5.187066 11.480766 4.663795 28 C 5.392709 4.860926 6.538122 12.795138 5.473936 29 C 6.086511 5.317233 7.208625 13.880404 6.150916 30 C 5.850644 5.267210 6.681833 13.746560 6.093785 31 C 4.871716 4.764764 5.351203 12.525381 5.361218 32 H 2.099323 2.151395 6.395839 9.641551 1.080848 33 H 3.231533 2.148829 6.124542 12.221381 3.147904 34 H 3.268606 5.018875 1.925101 8.128687 4.392158 35 H 5.106418 6.100387 3.316483 10.930537 6.141446 36 H 6.957930 8.970789 3.347941 7.718818 8.265099 37 H 6.898717 9.103283 4.065836 5.634900 8.117097 38 H 8.058936 10.298069 5.827791 3.491528 9.116829 39 H 6.625344 8.680959 4.887646 3.492195 7.495097 40 H 5.167409 7.238749 2.525626 5.645367 6.259047 41 H 4.124607 4.413086 4.937198 10.679607 4.471962 42 H 7.022418 6.023795 8.283325 14.882828 6.958359 43 H 6.649738 5.943934 7.440732 14.656454 6.867019 44 H 3.262911 3.968463 4.036628 10.874645 4.124970 45 H 2.523113 4.196214 2.737772 9.113035 3.756566 46 H 5.645769 6.911428 3.002225 9.651577 6.644170 47 H 6.656673 7.875695 3.486715 10.576787 7.732759 48 H 6.074322 6.860975 4.184829 11.331463 6.938574 11 12 13 14 15 11 C 0.000000 12 C 2.522609 0.000000 13 C 3.346494 1.553542 0.000000 14 C 4.760504 2.549210 1.563820 0.000000 15 C 5.839409 3.921329 2.560335 1.535520 0.000000 16 C 5.443348 2.968163 2.521213 1.506495 2.487541 17 C 7.221203 4.775104 4.810169 3.917146 4.683923 18 C 6.669141 4.355432 4.256084 3.668861 4.359696 19 C 10.331463 8.891620 8.888385 8.909170 9.277214 20 C 7.373568 5.318851 5.260967 4.931336 5.495174 21 C 8.341950 6.338656 6.491615 6.137467 6.787175 22 C 9.212950 7.410166 7.553595 7.333922 7.902654 23 C 9.216717 7.603509 7.587242 7.527965 7.942666 24 C 8.349955 6.779916 6.569351 6.589112 6.879404 25 C 7.385713 5.594845 5.321899 5.229779 5.568298 26 C 3.218335 2.512391 1.526201 2.538103 3.003415 27 C 3.606781 3.567844 2.533184 3.629254 3.682257 28 C 4.237939 4.702569 3.806443 4.778934 4.684807 29 C 4.539137 5.064413 4.351054 5.133841 5.125926 30 C 4.231075 4.383368 3.849067 4.427664 4.658567 31 C 3.574200 3.107794 2.562974 3.125142 3.624841 32 H 3.131995 4.461911 5.200817 6.636769 7.616129 33 H 1.080483 2.854745 3.539736 4.812836 5.838528 34 H 4.377267 2.655910 1.924527 2.487326 3.075116 35 H 4.871913 2.749801 2.166430 1.092099 2.154439 36 H 8.145102 5.733104 5.869193 4.953805 5.683814 37 H 8.579863 6.488053 6.780952 6.303468 7.067135 38 H 10.040442 8.262397 8.509927 8.263257 8.883012 39 H 8.603811 7.243170 6.914048 7.064333 7.216456 40 H 6.853628 5.129594 4.619166 4.608439 4.789681 41 H 3.914889 3.808111 2.725515 3.871133 3.833108 42 H 5.362560 6.108992 5.433911 6.185482 6.093760 43 H 4.885304 5.066425 4.698358 5.102270 5.371579 44 H 2.733107 1.090360 2.190413 2.807532 4.226518 45 H 3.308892 1.090306 2.180487 2.762204 4.198989 46 H 6.024549 4.220835 2.782068 2.169582 1.092035 47 H 6.795286 4.715272 3.510899 2.171457 1.092342 48 H 5.800434 4.242303 2.824932 2.174010 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226567 1.365995 0.000000 19 C 7.734823 6.613634 5.702118 0.000000 20 C 3.596582 2.537501 1.474661 4.227538 0.000000 21 C 4.716916 3.034781 2.503540 3.719571 1.400268 22 C 5.972904 4.411642 3.775452 2.453557 2.420889 23 C 6.316416 5.202695 4.266717 1.435408 2.792130 24 C 5.538528 4.939366 3.764804 2.453717 2.421041 25 C 4.155939 3.756636 2.486861 3.720012 1.399886 26 C 3.866653 6.243138 5.748426 10.258253 6.749339 27 C 4.882140 7.240748 6.554664 10.497466 7.363625 28 C 6.137812 8.534645 7.908707 11.833228 8.745130 29 C 6.585791 8.991505 8.551234 12.878964 9.538995 30 C 5.874311 8.214388 7.955385 12.693558 9.079822 31 C 4.527928 6.848569 6.598301 11.450947 7.747290 32 H 6.813614 8.023942 7.121811 8.899810 7.202311 33 H 5.697659 7.608772 7.193756 11.236182 8.050514 34 H 2.452086 4.194322 3.174574 7.071546 3.771600 35 H 2.120058 4.267405 4.329150 9.789888 5.699076 36 H 3.489654 1.079785 2.208832 6.611515 2.940147 37 H 4.822902 2.753625 2.729273 4.584723 2.161188 38 H 6.859446 5.077085 4.648560 2.675510 3.403655 39 H 6.179956 5.875675 4.633364 2.675741 3.403997 40 H 3.778835 4.023061 2.686579 4.593468 2.150991 41 H 4.903982 7.143177 6.283066 9.739404 6.904958 42 H 7.650971 10.059312 9.629068 13.897571 10.610880 43 H 6.517983 8.773622 8.655046 13.585452 9.854563 44 H 3.355949 5.095390 4.951001 9.787592 6.059277 45 H 2.579979 3.931456 3.509446 8.029685 4.423582 46 H 2.771826 4.805598 4.202332 8.590580 5.102863 47 H 2.697411 4.501001 4.416832 9.468866 5.611917 48 H 3.440394 5.716455 5.412511 10.249693 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407630 1.399706 0.000000 24 C 2.789314 2.426788 1.399162 0.000000 25 C 2.414441 2.789189 2.407531 1.386107 0.000000 26 C 8.005643 9.042120 8.997645 7.904366 6.702300 27 C 8.678469 9.580613 9.336980 8.131187 7.056161 28 C 10.061663 10.963887 10.697435 9.471479 8.420893 29 C 10.818092 11.820004 11.680402 10.509891 9.377800 30 C 10.293746 11.396225 11.419227 10.342817 9.121071 31 C 8.937298 10.064236 10.147460 9.121707 7.867533 32 H 7.960824 8.394676 8.118875 7.369843 6.881341 33 H 9.047351 10.005965 10.068781 9.184450 8.136859 34 H 5.091061 5.977819 5.817842 4.708846 3.526330 35 H 6.793361 8.061428 8.385624 7.534640 6.162435 36 H 2.942754 4.262113 5.272500 5.281626 4.281387 37 H 1.084395 2.133376 3.385675 3.873475 3.402044 38 H 2.146801 1.083860 2.157663 3.408592 3.873024 39 H 3.873288 3.408694 2.157093 1.083982 2.147610 40 H 3.395752 3.872741 3.390695 2.142381 1.083569 41 H 8.238483 9.025698 8.650134 7.391595 6.418409 42 H 11.896083 12.886840 12.719217 11.529054 10.418902 43 H 11.021508 12.176159 12.282498 11.252407 9.997917 44 H 6.996523 8.148860 8.469227 7.717453 6.493341 45 H 5.341822 6.429128 6.724559 6.024286 4.851710 46 H 6.461603 7.448805 7.319204 6.159583 4.928076 47 H 6.817240 7.974904 8.117844 7.145403 5.828978 48 H 7.844153 8.946312 8.938126 7.824756 6.542679 26 27 28 29 30 26 C 0.000000 27 C 1.393765 0.000000 28 C 2.405783 1.385292 0.000000 29 C 2.825254 2.428919 1.384935 0.000000 30 C 2.443034 2.785959 2.380682 1.390391 0.000000 31 C 1.394888 2.378965 2.720467 2.394093 1.384324 32 H 5.558395 5.491024 6.267653 7.034680 7.088407 33 H 3.050948 3.546250 3.920902 3.901104 3.445631 34 H 3.196716 3.609182 4.993500 5.876987 5.634873 35 H 2.758580 4.040293 4.998840 5.055981 4.099748 36 H 7.296805 8.315955 9.604826 10.031337 9.209750 37 H 8.304476 9.118032 10.486873 11.128945 10.480264 38 H 10.013430 10.596747 11.980909 12.806902 12.337401 39 H 8.131341 8.173700 9.460902 10.592095 10.566659 40 H 5.897957 6.137011 7.479988 8.485771 8.320055 41 H 2.146076 1.081635 2.145965 3.402895 3.867487 42 H 3.908235 3.404922 2.147744 1.083162 2.162190 43 H 3.410144 3.868850 3.377207 2.162173 1.083383 44 H 2.753123 3.993518 4.929135 4.988434 4.059626 45 H 3.461324 4.468990 5.689918 6.121661 5.431099 46 H 3.332408 3.678410 4.770501 5.475890 5.248046 47 H 4.010044 4.742931 5.666550 5.989676 5.425162 48 H 2.668661 3.205901 3.956539 4.270634 3.875178 31 32 33 34 35 31 C 0.000000 32 H 6.397879 0.000000 33 H 2.983260 4.162815 0.000000 34 H 4.434690 5.027991 4.942195 0.000000 35 H 2.824079 7.125514 4.716807 3.490272 0.000000 36 H 7.846263 8.838300 8.537423 5.234604 5.212460 37 H 9.101621 8.418571 9.218647 5.621569 6.806330 38 H 10.990760 9.141233 10.837473 6.998529 8.928147 39 H 9.422057 7.417650 9.465023 4.995609 8.072094 40 H 7.124557 6.528167 7.565095 2.751945 5.623935 41 H 3.367042 5.153742 4.130044 3.169710 4.522731 42 H 3.386799 7.792782 4.663038 6.930423 6.063252 43 H 2.135624 7.880784 3.960419 6.556436 4.572480 44 H 2.822115 5.161115 2.695257 3.633938 2.562020 45 H 4.113982 4.605967 3.796297 2.540110 3.070554 46 H 4.258821 7.390888 6.181478 2.647342 3.061407 47 H 4.432393 8.587075 6.758010 3.888217 2.512280 48 H 3.076407 7.833064 5.641033 3.742364 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336764 0.000000 38 H 4.726973 2.457266 0.000000 39 H 6.291954 4.957417 4.303625 0.000000 40 H 4.747573 4.298202 4.956584 2.471995 0.000000 41 H 8.218919 8.789545 10.064149 7.331627 5.454555 42 H 11.095264 12.212014 13.878249 11.570475 9.507162 43 H 9.719954 11.124347 13.085578 11.528626 9.238402 44 H 5.985463 6.999944 8.944978 8.242198 6.076009 45 H 4.836970 5.447665 7.241079 6.598794 4.561597 46 H 5.816425 6.899077 8.475704 6.380833 4.040789 47 H 5.392927 7.007592 8.908665 7.556409 5.158200 48 H 6.714250 8.125890 9.936775 8.085751 5.700292 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950463 2.518392 0.000000 44 H 4.476383 5.985394 4.539360 0.000000 45 H 4.538357 7.176825 6.087745 1.771908 0.000000 46 H 3.518045 6.435724 6.082449 4.762084 4.411789 47 H 4.911828 6.909088 6.005544 4.906283 4.853344 48 H 3.563970 5.171837 4.573306 4.423856 4.756490 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774684 1.771132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318814 0.0729712 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663169910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238602814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000329 -0.000090 0.000064 Rot= 1.000000 0.000002 0.000003 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3660 3553. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3660 3553. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000001995 0.000005402 0.000001638 2 9 -0.000000832 0.000002828 0.000001374 3 9 -0.000001024 0.000000618 0.000000392 4 8 -0.000007997 -0.000004802 0.000018146 5 7 0.000006809 -0.000003161 -0.000002325 6 7 0.000000534 0.000001225 0.000003405 7 7 -0.000002663 -0.000003568 -0.000006394 8 7 0.000012546 0.000002309 -0.000003690 9 7 0.000005367 -0.000004525 0.000001077 10 6 0.000009679 -0.000002572 0.000001579 11 6 -0.000001542 0.000005838 -0.000000805 12 6 -0.000005049 0.000000494 0.000005813 13 6 0.000000379 -0.000001933 -0.000003711 14 6 -0.000005548 0.000006469 0.000000108 15 6 -0.000004529 0.000003586 0.000000615 16 6 -0.000001644 -0.000000983 -0.000000954 17 6 -0.000006241 -0.000002278 0.000003454 18 6 -0.000005414 0.000003264 -0.000003554 19 6 -0.000009289 -0.000002298 -0.000002315 20 6 0.000001192 -0.000000293 0.000002889 21 6 -0.000003768 -0.000001911 0.000004600 22 6 -0.000003070 -0.000000453 0.000003562 23 6 0.000003512 0.000000733 -0.000001514 24 6 0.000003773 -0.000005435 -0.000002769 25 6 -0.000000175 0.000000311 -0.000007673 26 6 0.000006054 0.000005132 -0.000007514 27 6 -0.000007065 -0.000000825 0.000002605 28 6 0.000000645 -0.000003121 -0.000003448 29 6 -0.000000829 0.000004293 -0.000001504 30 6 -0.000003229 0.000002555 0.000004808 31 6 0.000001614 -0.000003722 -0.000004898 32 1 0.000003885 -0.000001922 -0.000000462 33 1 0.000004648 -0.000002089 0.000005368 34 1 0.000001627 0.000001484 -0.000011859 35 1 0.000000225 0.000000562 0.000001321 36 1 0.000002736 0.000001707 0.000001945 37 1 0.000004502 0.000000091 -0.000003197 38 1 0.000002108 -0.000000864 -0.000001387 39 1 -0.000000813 -0.000001449 -0.000001578 40 1 -0.000002967 0.000000143 -0.000000936 41 1 -0.000000925 0.000000086 -0.000001174 42 1 -0.000001756 -0.000000237 0.000000293 43 1 0.000000196 0.000001337 0.000000812 44 1 0.000004765 -0.000005039 0.000001124 45 1 -0.000002573 0.000001020 0.000001400 46 1 0.000002404 -0.000002206 0.000000509 47 1 -0.000000334 0.000003223 0.000000622 48 1 -0.000001917 0.000000977 0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018146 RMS 0.000003959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011259 RMS 0.000002502 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= 5.13D-09 DEPred=-8.15D-11 R=-6.30D+01 Trust test=-6.30D+01 RLast= 8.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00000 0.00011 0.00038 0.00192 0.00329 Eigenvalues --- 0.00478 0.00613 0.00699 0.00944 0.01083 Eigenvalues --- 0.01319 0.01665 0.01687 0.01712 0.01846 Eigenvalues --- 0.01957 0.02017 0.02117 0.02139 0.02166 Eigenvalues --- 0.02179 0.02197 0.02209 0.02212 0.02232 Eigenvalues --- 0.02243 0.02261 0.02336 0.02433 0.02495 Eigenvalues --- 0.02677 0.02874 0.03261 0.03389 0.04460 Eigenvalues --- 0.04692 0.04969 0.05033 0.05210 0.05525 Eigenvalues --- 0.05583 0.05727 0.05799 0.06305 0.07041 Eigenvalues --- 0.07569 0.08167 0.08495 0.08927 0.10403 Eigenvalues --- 0.11833 0.12822 0.13441 0.14311 0.14605 Eigenvalues --- 0.14939 0.15456 0.15720 0.15836 0.15958 Eigenvalues --- 0.15992 0.16010 0.16065 0.16427 0.16666 Eigenvalues --- 0.17549 0.17945 0.19657 0.20201 0.20682 Eigenvalues --- 0.21608 0.21751 0.22082 0.22201 0.22373 Eigenvalues --- 0.22861 0.23032 0.23654 0.23964 0.24519 Eigenvalues --- 0.24816 0.25109 0.25406 0.25940 0.26505 Eigenvalues --- 0.27900 0.28396 0.28598 0.29368 0.30575 Eigenvalues --- 0.31651 0.32014 0.33155 0.33495 0.34374 Eigenvalues --- 0.34508 0.34598 0.34621 0.34767 0.35211 Eigenvalues --- 0.35280 0.35487 0.35512 0.35553 0.35569 Eigenvalues --- 0.35626 0.35746 0.35974 0.36115 0.36636 Eigenvalues --- 0.36829 0.37994 0.38737 0.39729 0.40354 Eigenvalues --- 0.41846 0.42555 0.42918 0.43334 0.43449 Eigenvalues --- 0.45159 0.45777 0.46056 0.47139 0.47571 Eigenvalues --- 0.48130 0.48623 0.49225 0.49938 0.50121 Eigenvalues --- 0.51883 0.52538 0.53120 0.55150 0.59655 Eigenvalues --- 0.60904 0.63342 1.28803 Eigenvalue 1 is 8.28D-08 Eigenvector: D62 D56 D60 D54 D59 1 -0.19504 -0.19400 -0.19369 -0.19265 -0.18959 D57 D61 D55 D67 D58 1 -0.18824 -0.18333 -0.18229 0.17797 -0.17788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-3.17221256D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00735 0.34413 0.00965 0.62790 0.01097 Iteration 1 RMS(Cart)= 0.00016281 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 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00001 0.00000 0.00001 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84126 -0.00001 -0.00002 0.00000 -0.00002 1.84124 R7 2.55561 0.00000 0.00000 0.00000 0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73584 0.00001 0.00001 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00001 0.00000 0.00001 2.49457 R11 2.56895 0.00000 0.00001 0.00000 0.00001 2.56896 R12 2.49747 0.00000 -0.00001 0.00000 -0.00001 2.49746 R13 2.46230 0.00000 0.00001 0.00000 0.00001 2.46231 R14 2.60716 0.00000 0.00001 0.00000 0.00000 2.60717 R15 2.19185 0.00001 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06048 -0.00001 -0.00001 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 -0.00001 0.00000 0.00000 0.00000 2.95519 R22 2.88410 0.00001 0.00003 0.00000 0.00003 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 -0.00001 -0.00001 0.00000 -0.00001 2.84686 R25 2.06377 0.00000 -0.00001 0.00000 -0.00001 2.06376 R26 2.06365 0.00001 0.00001 0.00000 0.00001 2.06366 R27 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 0.00001 0.00001 0.00000 0.00001 2.64404 R40 2.61936 0.00001 0.00001 0.00000 0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00001 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86038 0.00000 0.00003 0.00000 0.00003 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11317 0.00001 0.00004 0.00000 0.00004 2.11321 A5 2.25536 -0.00001 -0.00005 0.00000 -0.00005 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95763 -0.00001 -0.00002 0.00000 -0.00002 1.95761 A9 2.00887 0.00000 -0.00001 0.00000 -0.00001 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90044 A17 1.86042 0.00000 0.00004 0.00000 0.00004 1.86047 A18 1.93145 0.00000 -0.00003 0.00000 -0.00003 1.93142 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89704 0.00000 -0.00001 0.00000 -0.00001 1.89703 A21 1.91346 0.00000 -0.00002 0.00000 -0.00001 1.91345 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92946 A23 1.86970 0.00000 0.00002 0.00000 0.00002 1.86972 A24 1.91496 0.00000 -0.00001 0.00000 -0.00002 1.91495 A25 1.90809 0.00000 0.00003 0.00000 0.00003 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94421 0.00000 -0.00002 0.00000 -0.00002 1.94419 A28 1.92663 -0.00001 -0.00002 0.00000 -0.00002 1.92661 A29 1.88486 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91484 0.00000 -0.00002 0.00000 -0.00002 1.91482 A31 1.90215 0.00000 0.00002 0.00000 0.00002 1.90217 A32 1.88995 0.00000 0.00002 0.00000 0.00002 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98478 0.00000 0.00001 0.00000 0.00001 1.98480 A40 2.14654 0.00000 0.00001 0.00000 0.00001 2.14655 A41 2.15177 0.00000 -0.00002 0.00000 -0.00002 2.15175 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10963 0.00000 0.00003 0.00000 0.00003 2.10966 A44 2.24738 0.00000 -0.00001 0.00000 -0.00001 2.24736 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11335 0.00000 -0.00001 0.00000 -0.00001 2.11334 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10035 0.00000 -0.00002 0.00000 -0.00002 2.10033 A53 2.07640 0.00000 0.00002 0.00000 0.00002 2.07642 A54 2.08791 0.00000 -0.00001 0.00000 -0.00001 2.08790 A55 2.09913 0.00000 0.00001 0.00000 0.00001 2.09914 A56 2.09611 0.00000 -0.00001 0.00000 -0.00001 2.09610 A57 2.09187 -0.00001 -0.00003 0.00000 -0.00003 2.09185 A58 2.09276 0.00000 0.00001 0.00000 0.00002 2.09278 A59 2.09854 0.00000 0.00001 0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09955 0.00000 0.00001 0.00000 0.00001 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08532 0.00000 -0.00001 0.00000 -0.00001 2.08530 A65 2.09149 0.00000 0.00002 0.00000 0.00002 2.09151 A66 2.09928 0.00000 0.00001 0.00000 0.00001 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 -0.00001 0.00000 -0.00001 2.10127 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00001 0.00000 0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 -0.00001 0.00000 -0.00001 2.05172 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 A85 3.14185 0.00000 -0.00003 0.00000 -0.00003 3.14182 D1 0.00032 0.00000 -0.00004 0.00000 -0.00004 0.00028 D2 3.12759 0.00000 -0.00002 -0.00001 -0.00002 3.12757 D3 0.00802 0.00000 0.00003 0.00000 0.00004 0.00806 D4 -3.11315 0.00000 -0.00002 0.00000 -0.00002 -3.11316 D5 1.26593 0.00000 0.00015 0.00001 0.00016 1.26609 D6 -0.84742 0.00000 0.00019 0.00001 0.00020 -0.84722 D7 -2.94855 0.00000 0.00019 0.00001 0.00020 -2.94835 D8 0.00507 0.00000 -0.00004 0.00000 -0.00004 0.00503 D9 3.08684 0.00000 -0.00007 0.00000 -0.00008 3.08676 D10 -0.00605 0.00000 0.00004 0.00000 0.00005 -0.00600 D11 -3.13998 0.00000 0.00003 0.00000 0.00003 -3.13995 D12 -3.08150 0.00000 0.00008 0.00001 0.00009 -3.08141 D13 0.06776 0.00000 0.00007 0.00001 0.00007 0.06783 D14 -1.58164 0.00000 0.00005 0.00000 0.00005 -1.58159 D15 2.55991 0.00000 0.00010 0.00001 0.00010 2.56001 D16 0.51628 0.00000 0.00009 0.00000 0.00010 0.51638 D17 1.48718 0.00000 0.00001 0.00000 0.00001 1.48719 D18 -0.65445 0.00000 0.00006 0.00000 0.00006 -0.65439 D19 -2.69808 0.00000 0.00005 0.00000 0.00005 -2.69802 D20 -0.00263 0.00000 0.00002 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00082 0.00000 0.00001 0.00001 0.00001 -0.00081 D23 -3.13531 0.00000 0.00002 0.00000 0.00003 -3.13529 D24 0.00408 0.00000 -0.00003 -0.00001 -0.00004 0.00404 D25 3.13765 0.00000 -0.00001 0.00000 -0.00002 3.13763 D26 -0.00859 0.00000 0.00004 0.00000 0.00003 -0.00856 D27 -3.13581 0.00000 0.00001 0.00000 0.00002 -3.13579 D28 0.01518 0.00000 -0.00001 0.00001 0.00000 0.01518 D29 -3.13624 0.00000 -0.00001 0.00000 -0.00001 -3.13626 D30 0.95375 0.00000 0.00001 0.00001 0.00002 0.95377 D31 3.07584 0.00000 -0.00003 0.00001 -0.00002 3.07582 D32 -1.09102 0.00000 -0.00002 0.00001 -0.00001 -1.09103 D33 3.07769 0.00000 -0.00002 0.00000 -0.00002 3.07767 D34 -1.08341 0.00000 -0.00006 0.00000 -0.00005 -1.08347 D35 1.03291 0.00000 -0.00005 0.00001 -0.00005 1.03286 D36 -1.11035 0.00000 -0.00004 0.00000 -0.00004 -1.11039 D37 1.01174 0.00000 -0.00008 0.00000 -0.00008 1.01166 D38 3.12806 0.00000 -0.00008 0.00001 -0.00007 3.12799 D39 -1.04280 0.00000 0.00006 0.00000 0.00006 -1.04274 D40 1.08906 0.00000 0.00000 0.00000 0.00000 1.08906 D41 -3.13101 0.00000 0.00003 0.00000 0.00003 -3.13099 D42 3.12793 0.00000 0.00010 0.00000 0.00010 3.12802 D43 -1.02340 0.00000 0.00004 0.00000 0.00004 -1.02337 D44 1.03971 0.00000 0.00007 0.00000 0.00006 1.03978 D45 1.02336 0.00000 0.00007 0.00000 0.00007 1.02344 D46 -3.12796 0.00000 0.00001 0.00000 0.00001 -3.12795 D47 -1.06485 0.00000 0.00004 0.00000 0.00004 -1.06481 D48 -0.02859 0.00000 -0.00001 -0.00001 -0.00002 -0.02861 D49 -3.13831 0.00000 -0.00010 0.00000 -0.00010 -3.13841 D50 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 D51 -1.06613 0.00000 -0.00009 0.00000 -0.00009 -1.06622 D52 -2.13093 0.00000 0.00000 -0.00001 -0.00001 -2.13094 D53 1.04253 0.00000 -0.00009 0.00000 -0.00009 1.04244 D54 1.00729 0.00000 -0.00006 0.00002 -0.00004 1.00726 D55 3.10370 0.00000 -0.00006 0.00002 -0.00003 3.10367 D56 -1.08908 0.00000 -0.00006 0.00003 -0.00003 -1.08911 D57 -1.13136 0.00000 0.00000 0.00002 0.00002 -1.13134 D58 0.96505 0.00000 0.00000 0.00002 0.00003 0.96507 D59 3.05546 0.00000 0.00001 0.00002 0.00003 3.05549 D60 3.08523 0.00000 -0.00002 0.00003 0.00000 3.08523 D61 -1.10155 0.00000 -0.00002 0.00002 0.00001 -1.10155 D62 0.98886 0.00000 -0.00002 0.00003 0.00001 0.98887 D63 2.36988 0.00000 -0.00018 0.00000 -0.00018 2.36970 D64 -0.78740 0.00000 -0.00015 -0.00001 -0.00016 -0.78757 D65 -1.76425 0.00000 -0.00024 0.00000 -0.00024 -1.76449 D66 1.36165 0.00000 -0.00021 -0.00001 -0.00022 1.36143 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0.00000 0.00000 0.00728 D86 3.13924 0.00000 -0.00001 0.00000 -0.00001 3.13923 D87 -3.11612 0.00000 0.00003 0.00000 0.00003 -3.11609 D88 0.01584 0.00000 0.00002 0.00000 0.00002 0.01586 D89 3.13786 0.00000 0.00004 0.00000 0.00003 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00588 0.00000 0.00005 0.00000 0.00004 0.00593 D92 -3.13164 0.00000 0.00001 0.00000 0.00001 -3.13162 D93 -3.14147 0.00000 -0.00003 0.00000 -0.00003 -3.14150 D94 0.00334 0.00000 -0.00005 0.00000 -0.00005 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14086 0.00000 -0.00001 0.00000 -0.00002 3.14084 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 -0.00001 -3.13501 D99 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D100 0.00336 0.00000 0.00001 0.00000 0.00001 0.00337 D101 -3.10967 0.00000 -0.00005 0.00000 -0.00005 -3.10972 D102 0.02739 0.00000 -0.00007 0.00000 -0.00007 0.02732 D103 0.00176 0.00000 0.00003 0.00000 0.00003 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02212 0.00000 0.00009 -0.00001 0.00008 -0.02204 D106 3.10876 0.00000 0.00006 0.00000 0.00006 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00191 0.00000 -0.00003 0.00001 -0.00002 -0.00193 D109 3.13915 0.00000 -0.00004 0.00000 -0.00004 3.13912 D110 -0.00046 0.00000 -0.00002 0.00000 -0.00002 -0.00048 D111 0.00213 0.00000 -0.00002 0.00000 -0.00002 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14042 0.00000 0.00002 0.00000 0.00002 -3.14039 D114 0.00064 0.00000 0.00005 0.00000 0.00005 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14025 0.00000 0.00003 0.00000 0.00003 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14114 0.00000 0.00001 0.00000 0.00001 3.14115 D119 -3.14036 0.00000 -0.00002 0.00000 -0.00002 -3.14038 D120 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13176 0.00000 -0.00002 0.00000 -0.00002 3.13174 D122 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00871 0.00000 -0.00003 0.00000 -0.00003 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000782 0.000006 NO RMS Displacement 0.000163 0.000004 NO Predicted change in Energy=-5.138982D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927899 6.677688 2 9 0 -2.006185 10.812516 2.835519 3 9 0 2.413186 9.468330 0.000858 4 8 0 1.073026 8.393388 4.472322 5 7 0 1.116861 11.170573 5.083983 6 7 0 2.152631 10.907545 5.912788 7 7 0 2.697552 12.553284 4.460991 8 7 0 -0.511493 7.358094 6.486380 9 7 0 3.790013 4.281195 11.977994 10 6 0 3.071307 11.761258 5.500738 11 6 0 1.461853 12.147065 4.227196 12 6 0 -0.104901 10.396316 5.145675 13 6 0 -0.064361 9.169081 4.193961 14 6 0 -1.365214 8.319714 4.372528 15 6 0 -1.374021 7.104571 3.433823 16 6 0 -1.499542 7.859484 5.800695 17 6 0 -2.209289 7.235583 8.040797 18 6 0 -0.891019 7.006883 7.765464 19 6 0 2.997888 4.743541 11.267998 20 6 0 0.109588 6.428519 8.681389 21 6 0 -0.108400 6.397944 10.064248 22 6 0 0.832851 5.842982 10.916277 23 6 0 2.017458 5.315494 10.389351 24 6 0 2.251141 5.348213 9.010224 25 6 0 1.300409 5.902006 8.167175 26 6 0 0.063026 9.652208 2.751846 27 6 0 1.188625 9.324937 1.997868 28 6 0 1.314199 9.798917 0.702252 29 6 0 0.354157 10.599536 0.106116 30 6 0 -0.774458 10.932161 0.846915 31 6 0 -0.898444 10.457618 2.141433 32 1 0 4.042940 11.818903 5.970677 33 1 0 0.791086 12.526689 3.469977 34 1 0 0.903496 7.945446 5.320818 35 1 0 -2.219676 8.957455 4.136200 36 1 0 -2.757833 7.021991 8.946010 37 1 0 -1.011519 6.825045 10.485983 38 1 0 0.658279 5.824796 11.985830 39 1 0 3.169738 4.939605 8.604965 40 1 0 1.475120 5.923603 7.098002 41 1 0 1.961690 8.704705 2.431015 42 1 0 0.486819 10.952861 -0.909168 43 1 0 -1.557585 11.555483 0.432308 44 1 0 -0.946564 11.045000 4.901380 45 1 0 -0.209769 10.061725 6.178061 46 1 0 -0.495119 6.482269 3.615007 47 1 0 -2.270862 6.503557 3.600136 48 1 0 -1.365150 7.427018 2.390263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904781 0.000000 3 F 8.728044 5.419685 0.000000 4 O 4.648879 4.244155 4.790148 0.000000 5 N 5.472199 3.864869 5.515093 2.844083 0.000000 6 N 5.994985 5.174395 6.090167 3.092163 1.352376 7 N 7.660885 5.272341 5.430524 4.465864 2.190568 8 N 2.553166 5.243655 7.420838 2.763868 4.376443 9 N 9.348776 12.642741 13.124549 8.979268 10.106269 10 C 7.270107 5.812438 5.994941 4.048866 2.083856 11 C 6.606897 3.968007 5.093387 3.781714 1.344113 12 C 4.096423 3.020749 5.802677 2.419222 1.447750 13 C 4.035564 2.883908 4.879539 1.404576 2.488653 14 C 2.848972 2.997883 5.891275 2.441393 3.846331 15 C 3.717701 3.808734 5.631655 2.954246 5.045780 16 C 1.733180 4.215370 7.178853 2.944102 4.280485 17 C 1.717969 6.319068 9.539028 4.984789 5.940553 18 C 2.539573 6.326989 8.790085 4.077334 5.343991 19 C 8.191497 11.531691 12.231678 7.950326 9.115210 20 C 3.986024 7.607241 9.481488 4.743961 6.036804 21 C 4.704242 8.680124 10.819311 6.053693 7.005876 22 C 6.078560 9.902275 11.609779 6.934465 7.904401 23 C 6.760532 10.171889 11.194794 6.736216 7.952355 24 C 6.292493 9.279570 9.908093 5.590492 7.113497 25 C 4.975471 7.967008 8.980293 4.462132 6.107173 26 C 5.265373 2.373805 3.622844 2.358976 2.975712 27 C 6.429430 3.622342 2.346947 2.646520 3.596613 28 C 7.599845 4.074699 1.344996 4.030770 4.595645 29 C 7.843851 3.614723 2.351661 4.944454 5.068231 30 C 6.924232 2.342224 3.608281 4.796055 4.646146 31 C 5.600342 1.354548 4.065421 3.685212 3.637081 32 H 8.071110 6.887231 6.619670 4.774894 3.125460 33 H 6.764379 3.341505 4.900975 4.262436 2.133118 34 H 4.125931 4.781532 5.735880 0.974340 3.240843 35 H 2.849039 2.275653 6.231008 3.357535 4.114446 36 H 2.453816 7.229879 10.617898 6.047321 6.865802 37 H 4.432298 8.684404 11.342548 6.555085 7.252256 38 H 6.777206 10.756621 12.648896 7.951256 8.742032 39 H 7.114942 9.724596 9.752557 5.779581 7.445575 40 H 4.914984 7.361366 7.988398 3.627081 5.631636 41 H 6.571576 4.511156 2.587013 2.248016 3.719204 42 H 8.878018 4.500828 2.596704 5.987902 6.030108 43 H 7.363712 2.555126 4.506593 5.765473 5.379488 44 H 4.130264 2.333373 6.147270 3.360638 2.075291 45 H 3.542408 3.868253 6.737199 2.708959 2.046093 46 H 4.208179 4.652092 5.516962 2.616571 5.170741 47 H 3.467191 4.384269 6.609462 3.938751 5.954789 48 H 4.613292 3.474302 4.914471 3.348663 5.237433 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474949 6.433519 0.000000 9 N 9.131060 11.230594 7.624177 0.000000 10 C 1.320068 1.359437 5.761580 9.920823 0.000000 11 C 2.203361 1.321599 5.650863 11.285703 2.088324 12 C 2.438496 3.602088 3.345684 9.962211 3.475260 13 C 3.300253 4.376333 2.955467 9.966885 4.273109 14 C 4.630820 5.868305 2.474252 10.036389 5.727111 15 C 5.748491 6.879044 3.182190 10.375045 6.761495 16 C 4.758320 6.437558 1.302996 8.884963 6.017182 17 C 6.085891 8.072796 2.305153 7.760254 7.403940 18 C 5.283122 7.386470 1.379654 6.861986 6.590380 19 C 8.209000 10.364247 6.481937 1.159880 9.083779 20 C 5.648083 7.875408 2.463314 5.387405 6.879420 21 C 6.533252 8.783966 3.726327 4.831219 7.726662 22 C 7.240616 9.496103 4.871018 3.508736 8.328550 23 C 7.164420 9.380488 5.079467 2.595287 8.158248 24 C 6.364746 8.532751 4.247535 3.509175 7.356379 25 C 5.555534 7.741272 2.868493 4.831925 6.676586 26 C 3.991725 4.275295 4.420382 11.307520 4.588492 27 C 4.331344 4.331980 5.187062 11.480830 4.663716 28 C 5.392746 4.860898 6.538112 12.795205 5.473909 29 C 6.086610 5.317290 7.208611 13.880491 6.150972 30 C 5.850771 5.267299 6.681817 13.746660 6.093881 31 C 4.871817 4.764803 5.351201 12.525485 5.361281 32 H 2.099332 2.151403 6.395908 9.642037 1.080850 33 H 3.231525 2.148820 6.124522 12.221624 3.147901 34 H 3.268761 5.018975 1.925022 8.128758 4.392289 35 H 5.106484 6.100377 3.316504 10.930577 6.141480 36 H 6.957774 8.970608 3.347953 7.718755 8.264952 37 H 6.898751 9.103321 4.065832 5.634890 8.117163 38 H 8.059110 10.298270 5.827805 3.491493 9.117056 39 H 6.625605 8.681220 4.887632 3.492216 7.495390 40 H 5.167537 7.238842 2.525565 5.645401 6.259177 41 H 4.124524 4.412919 4.937204 10.679654 4.471797 42 H 7.022539 6.023894 8.283303 14.882915 6.958447 43 H 6.649901 5.944080 7.440711 14.656566 6.867166 44 H 3.262951 3.968431 4.036681 10.874865 4.124990 45 H 2.523235 4.196273 2.737831 9.113287 3.756679 46 H 5.645657 6.911299 3.002019 9.651250 6.644028 47 H 6.656633 7.875621 3.486548 10.576465 7.732690 48 H 6.074292 6.860908 4.184693 11.331217 6.938504 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346464 1.553547 0.000000 14 C 4.760467 2.549200 1.563819 0.000000 15 C 5.839381 3.921312 2.560317 1.535519 0.000000 16 C 5.443263 2.968096 2.521187 1.506491 2.487515 17 C 7.221045 4.774978 4.810123 3.917142 4.683914 18 C 6.669094 4.355403 4.256066 3.668842 4.359581 19 C 10.331721 8.891794 8.888463 8.909162 9.276979 20 C 7.373616 5.318899 5.260983 4.931322 5.495006 21 C 8.342018 6.338718 6.491642 6.137463 6.787022 22 C 9.213084 7.410268 7.553639 7.333917 7.902469 23 C 9.216897 7.603636 7.587289 7.527945 7.942436 24 C 8.350133 6.780045 6.569397 6.589087 6.879160 25 C 7.385814 5.594924 5.321917 5.229741 5.568066 26 C 3.218336 2.512432 1.526216 2.538113 3.003439 27 C 3.606794 3.567877 2.533197 3.629267 3.682274 28 C 4.238023 4.702632 3.806462 4.778936 4.684816 29 C 4.539289 5.064503 4.351073 5.133820 5.125916 30 C 4.231239 4.383466 3.849079 4.427620 4.658542 31 C 3.574303 3.107883 2.562985 3.125107 3.624827 32 H 3.132001 4.461947 5.200788 6.636756 7.616037 33 H 1.080474 2.854688 3.539699 4.812781 5.838524 34 H 4.377371 2.655994 1.924536 2.487243 3.074883 35 H 4.871914 2.749843 2.166450 1.092095 2.154448 36 H 8.144896 5.732945 5.869136 4.953807 5.683834 37 H 8.579853 6.488052 6.780941 6.303448 7.067001 38 H 10.040578 8.262503 8.509975 8.263262 8.882842 39 H 8.604023 7.243317 6.914103 7.064308 7.216199 40 H 6.853699 5.129640 4.619154 4.608367 4.789415 41 H 3.914836 3.808113 2.725528 3.871173 3.833147 42 H 5.362747 6.109091 5.433930 6.185451 6.093737 43 H 4.885504 5.066536 4.698369 5.102210 5.371537 44 H 2.733047 1.090353 2.190388 2.807515 4.226515 45 H 3.308902 1.090307 2.180507 2.762174 4.198939 46 H 6.024486 4.220779 2.782031 2.169587 1.092042 47 H 6.795259 4.715258 3.510883 2.171455 1.092338 48 H 5.800440 4.242317 2.824918 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734816 6.613606 5.702110 0.000000 20 C 3.596576 2.537499 1.474665 4.227526 0.000000 21 C 4.716913 3.034753 2.503539 3.719555 1.400269 22 C 5.972899 4.411614 3.775449 2.453540 2.420886 23 C 6.316403 5.202676 4.266710 1.435407 2.792119 24 C 5.538518 4.939371 3.764809 2.453732 2.421042 25 C 4.155920 3.756644 2.486862 3.720024 1.399888 26 C 3.866646 6.243116 5.748418 10.258327 6.749356 27 C 4.882139 7.240733 6.554652 10.497520 7.363627 28 C 6.137806 8.534629 7.908692 11.833285 8.745130 29 C 6.585766 8.991474 8.551213 12.879038 9.538999 30 C 5.874268 8.214339 7.955358 12.693644 9.079830 31 C 4.527893 6.848527 6.598284 11.451038 7.747308 32 H 6.813590 8.023876 7.121851 8.900252 7.202462 33 H 5.697545 7.608577 7.193674 11.236391 8.050523 34 H 2.451992 4.194237 3.174505 7.071606 3.771577 35 H 2.120065 4.267415 4.329160 9.789923 5.699099 36 H 3.489656 1.079783 2.208825 6.611451 2.940125 37 H 4.822878 2.753566 2.729250 4.584708 2.161174 38 H 6.859449 5.077061 4.648563 2.675474 3.403656 39 H 6.179952 5.875690 4.633373 2.675765 3.404001 40 H 3.778791 4.023061 2.686562 4.593499 2.150984 41 H 4.904005 7.143181 6.283064 9.739445 6.904960 42 H 7.650939 10.059275 9.629040 13.897643 10.610879 43 H 6.517926 8.773560 8.655013 13.585546 9.854570 44 H 3.355900 5.095299 4.951006 9.787794 6.059358 45 H 2.579881 3.931277 3.509417 8.029919 4.423666 46 H 2.771789 4.805567 4.202172 8.590258 5.102625 47 H 2.697393 4.501014 4.416703 9.468553 5.611712 48 H 3.440368 5.716446 5.412402 10.249455 6.538357 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005676 9.042166 8.997687 7.904399 6.702307 27 C 8.678482 9.580637 9.337000 8.131200 7.056153 28 C 10.061679 10.963915 10.697455 9.471485 8.420878 29 C 10.818121 11.820049 11.680436 10.509905 9.377785 30 C 10.293784 11.396282 11.419274 10.342840 9.121060 31 C 8.937344 10.064300 10.147515 9.121743 7.867536 32 H 7.961014 8.394955 8.119210 7.370157 6.881551 33 H 9.047375 10.006052 10.068915 9.184586 8.136922 34 H 5.091053 5.977834 5.817867 4.708872 3.526320 35 H 6.793404 8.061471 8.385648 7.534650 6.162429 36 H 2.942683 4.262045 5.272454 5.281617 4.281387 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083569 41 H 8.238487 9.025708 8.650142 7.391604 6.418406 42 H 11.896109 12.886883 12.719248 11.529061 10.418880 43 H 11.021552 12.176225 12.282552 11.252433 9.997904 44 H 6.996632 8.149006 8.469385 7.717597 6.493434 45 H 5.341911 6.429272 6.724746 6.024485 4.851852 46 H 6.461375 7.448539 7.318889 6.159253 4.927764 47 H 6.817048 7.974667 8.117550 7.145095 5.828695 48 H 7.844008 8.946133 8.937895 7.824505 6.542444 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384319 32 H 5.558342 5.490919 6.267590 7.034704 7.088482 33 H 3.050971 3.546316 3.921058 3.901332 3.445853 34 H 3.196724 3.609195 4.993515 5.876997 5.634875 35 H 2.758595 4.040300 4.998833 5.055949 4.099697 36 H 7.296777 8.315934 9.604807 10.031303 9.209698 37 H 8.304479 9.118014 10.486862 11.128949 10.480278 38 H 10.013484 10.596774 11.980943 12.806961 12.337477 39 H 8.131377 8.173719 9.460910 10.592109 10.566681 40 H 5.897930 6.136980 7.479945 8.485717 8.319997 41 H 2.146071 1.081635 2.145966 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753115 3.993499 4.929144 4.988474 4.059685 45 H 3.461368 4.469046 5.689994 6.121746 5.431174 46 H 3.332429 3.678437 4.770527 5.475900 5.248038 47 H 4.010066 4.742942 5.666551 5.989654 5.425126 48 H 2.668688 3.205906 3.956538 4.270622 3.875160 31 32 33 34 35 31 C 0.000000 32 H 6.397928 0.000000 33 H 2.983386 4.162814 0.000000 34 H 4.434692 5.028131 4.942271 0.000000 35 H 2.824046 7.125557 4.716776 3.490228 0.000000 36 H 7.846217 8.838183 8.537181 5.234512 5.212476 37 H 9.101642 8.418680 9.218593 5.621522 6.806362 38 H 10.990840 9.141516 10.837562 6.998547 8.928207 39 H 9.422092 7.417999 9.465196 4.995653 8.072098 40 H 7.124512 6.528333 7.565131 2.751906 5.623882 41 H 3.367036 5.153546 4.130050 3.169733 4.522760 42 H 3.386795 7.792837 4.663306 6.930432 6.063208 43 H 2.135622 7.880914 3.960673 6.556434 4.572409 44 H 2.822170 5.161151 2.695133 3.633991 2.562062 45 H 4.114045 4.606107 3.796245 2.540248 3.070560 46 H 4.258814 7.390726 6.181454 2.647036 3.061419 47 H 4.432375 8.586995 6.758002 3.887974 2.512290 48 H 3.076405 7.832972 5.641079 3.742148 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726902 2.457288 0.000000 39 H 6.291958 4.957421 4.303630 0.000000 40 H 4.747576 4.298184 4.956597 2.472027 0.000000 41 H 8.218916 8.789516 10.064156 7.331645 5.454543 42 H 11.095226 12.212016 13.878307 11.570481 9.507100 43 H 9.719890 11.124370 13.085667 11.528649 9.238336 44 H 5.985343 7.000002 8.945137 8.242350 6.076053 45 H 4.836750 5.447668 7.241219 6.599018 4.561710 46 H 5.816422 6.898875 8.475451 6.380491 4.040446 47 H 5.392985 7.007438 8.908448 7.556083 5.157887 48 H 6.714271 8.125768 9.936613 8.085478 5.700017 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476341 5.985444 4.539443 0.000000 45 H 4.538401 7.176919 6.087824 1.771895 0.000000 46 H 3.518092 6.435725 6.082426 4.762045 4.411709 47 H 4.911863 6.909047 6.005486 4.906293 4.853284 48 H 3.563988 5.171808 4.573275 4.423880 4.756469 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670352930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245785246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000302 0.000086 -0.000061 Rot= 1.000000 -0.000002 -0.000003 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3668 3578. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 0.000000551 0.000001882 0.000001184 2 9 0.000000477 0.000001823 0.000001370 3 9 -0.000001360 -0.000000577 -0.000000778 4 8 -0.000000637 -0.000000483 0.000000127 5 7 0.000001803 -0.000000496 0.000000608 6 7 0.000001388 -0.000000664 -0.000001231 7 7 0.000002992 -0.000000054 0.000000117 8 7 -0.000000568 0.000001538 -0.000000273 9 7 0.000000071 -0.000003158 -0.000001880 10 6 0.000002434 -0.000002453 -0.000000674 11 6 0.000001766 -0.000001851 0.000000368 12 6 0.000000576 0.000000541 0.000000839 13 6 -0.000000185 0.000000762 -0.000000189 14 6 -0.000001028 0.000001015 0.000000667 15 6 -0.000001501 0.000001491 0.000001092 16 6 -0.000000357 0.000000555 0.000000086 17 6 -0.000000097 0.000001581 0.000000999 18 6 -0.000000533 -0.000000172 0.000000068 19 6 -0.000000270 -0.000002466 -0.000001756 20 6 0.000000111 -0.000000171 0.000000125 21 6 0.000000428 -0.000000426 0.000000291 22 6 0.000000604 -0.000001119 -0.000000437 23 6 -0.000000261 -0.000001610 -0.000001293 24 6 -0.000000185 -0.000001800 -0.000000942 25 6 -0.000000133 -0.000001005 -0.000000914 26 6 -0.000000170 0.000000460 0.000000336 27 6 -0.000000849 0.000000000 -0.000000513 28 6 -0.000001384 -0.000000345 0.000000100 29 6 -0.000000782 0.000000812 0.000000172 30 6 -0.000000290 0.000001506 0.000000534 31 6 -0.000000368 0.000000737 0.000000857 32 1 0.000002283 -0.000002375 -0.000001220 33 1 0.000001563 0.000000015 0.000000065 34 1 0.000000058 -0.000000391 -0.000000378 35 1 -0.000000296 0.000001882 0.000000934 36 1 0.000000467 0.000001552 0.000001093 37 1 0.000000912 0.000000156 0.000000315 38 1 0.000000854 -0.000001006 -0.000000525 39 1 -0.000001112 -0.000002270 -0.000001700 40 1 -0.000001036 -0.000001049 -0.000000825 41 1 -0.000001187 -0.000000622 -0.000000812 42 1 -0.000001050 0.000000787 0.000000249 43 1 -0.000000032 0.000001936 0.000001169 44 1 0.000001028 0.000000589 0.000001050 45 1 0.000001439 0.000000655 0.000000284 46 1 -0.000002133 0.000000753 -0.000000173 47 1 -0.000001987 0.000001934 0.000000888 48 1 -0.000002015 0.000001599 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001081 RMS 0.000000212 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= -5.07D-09 DEPred=-5.14D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 7.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00000 0.00179 0.00285 0.00402 0.00513 Eigenvalues --- 0.00685 0.00838 0.00874 0.01076 0.01247 Eigenvalues --- 0.01448 0.01639 0.01753 0.01833 0.01908 Eigenvalues --- 0.02034 0.02080 0.02111 0.02122 0.02162 Eigenvalues --- 0.02181 0.02215 0.02221 0.02232 0.02240 Eigenvalues --- 0.02258 0.02272 0.02309 0.02391 0.02454 Eigenvalues --- 0.02723 0.02833 0.03419 0.03992 0.04310 Eigenvalues --- 0.04553 0.04807 0.05256 0.05398 0.05530 Eigenvalues --- 0.05568 0.05752 0.05955 0.06482 0.07416 Eigenvalues --- 0.07622 0.08291 0.08742 0.09094 0.11034 Eigenvalues --- 0.11686 0.12822 0.13076 0.14222 0.14655 Eigenvalues --- 0.14959 0.15574 0.15735 0.15870 0.15966 Eigenvalues --- 0.15998 0.16014 0.16066 0.16386 0.16690 Eigenvalues --- 0.17632 0.19059 0.19245 0.19807 0.21258 Eigenvalues --- 0.21490 0.21748 0.22092 0.22283 0.22655 Eigenvalues --- 0.22885 0.23237 0.23703 0.24192 0.24498 Eigenvalues --- 0.24874 0.25281 0.25515 0.25662 0.26775 Eigenvalues --- 0.27970 0.28284 0.28873 0.29562 0.30695 Eigenvalues --- 0.31665 0.32260 0.33492 0.34115 0.34373 Eigenvalues --- 0.34442 0.34545 0.34960 0.35076 0.35205 Eigenvalues --- 0.35441 0.35472 0.35523 0.35567 0.35637 Eigenvalues --- 0.35668 0.35944 0.36039 0.36511 0.36810 Eigenvalues --- 0.37185 0.38080 0.39210 0.40417 0.41638 Eigenvalues --- 0.42014 0.42654 0.43283 0.43547 0.44080 Eigenvalues --- 0.44981 0.45975 0.46237 0.47032 0.47581 Eigenvalues --- 0.48161 0.48446 0.48693 0.49667 0.50316 Eigenvalues --- 0.52027 0.52923 0.53243 0.55131 0.59580 Eigenvalues --- 0.60251 0.63508 1.28867 Eigenvalue 1 is 4.27D-07 Eigenvector: D19 D44 D42 D43 D57 1 0.21655 -0.20165 -0.20038 -0.19477 -0.19003 D16 D18 D60 D59 D54 1 0.18954 0.18765 -0.18470 -0.18462 -0.18429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-2.21777464D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20511 0.00742 0.46272 0.00716 0.31759 Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63383 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 -0.00001 0.00000 2.25531 A6 1.78844 0.00000 0.00000 -0.00001 0.00000 1.78843 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86047 0.00000 0.00000 0.00001 0.00000 1.86047 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 0.00001 0.00002 1.91789 A20 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A21 1.91345 0.00000 0.00000 0.00001 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90812 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 -0.00001 -0.00001 2.14654 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0.00000 -0.00001 -0.00001 -0.02205 D106 3.10882 0.00000 0.00000 -0.00002 -0.00002 3.10881 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00002 -0.00195 D109 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.749023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927874 6.677691 2 9 0 -2.006191 10.812489 2.835500 3 9 0 2.413216 9.468322 0.000883 4 8 0 1.073021 8.393399 4.472347 5 7 0 1.116856 11.170596 5.083964 6 7 0 2.152628 10.907576 5.912770 7 7 0 2.697542 12.553304 4.460952 8 7 0 -0.511485 7.358113 6.486396 9 7 0 3.790011 4.281158 11.977991 10 6 0 3.071300 11.761289 5.500707 11 6 0 1.461845 12.147079 4.227167 12 6 0 -0.104908 10.396343 5.145664 13 6 0 -0.064363 9.169091 4.193972 14 6 0 -1.365219 8.319731 4.372545 15 6 0 -1.374046 7.104597 3.433829 16 6 0 -1.499536 7.859489 5.800707 17 6 0 -2.209290 7.235553 8.040798 18 6 0 -0.891015 7.006874 7.765471 19 6 0 2.997885 4.743511 11.268000 20 6 0 0.109594 6.428512 8.681396 21 6 0 -0.108397 6.397926 10.064255 22 6 0 0.832857 5.842963 10.916282 23 6 0 2.017461 5.315472 10.389355 24 6 0 2.251144 5.348197 9.010229 25 6 0 1.300418 5.902001 8.167182 26 6 0 0.063031 9.652202 2.751852 27 6 0 1.188636 9.324927 1.997881 28 6 0 1.314220 9.798904 0.702266 29 6 0 0.354182 10.599524 0.106121 30 6 0 -0.774441 10.932144 0.846907 31 6 0 -0.898439 10.457598 2.141426 32 1 0 4.042936 11.818938 5.970639 33 1 0 0.791077 12.526685 3.469942 34 1 0 0.903493 7.945477 5.320853 35 1 0 -2.219680 8.957480 4.136230 36 1 0 -2.757839 7.021940 8.946004 37 1 0 -1.011515 6.825025 10.485994 38 1 0 0.658284 5.824780 11.985834 39 1 0 3.169737 4.939582 8.604965 40 1 0 1.475127 5.923594 7.098009 41 1 0 1.961698 8.704696 2.431036 42 1 0 0.486855 10.952849 -0.909161 43 1 0 -1.557567 11.555464 0.432295 44 1 0 -0.946568 11.045023 4.901341 45 1 0 -0.209794 10.061788 6.178060 46 1 0 -0.495117 6.482317 3.614956 47 1 0 -2.270861 6.503557 3.600186 48 1 0 -1.365243 7.427056 2.390273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904797 0.000000 3 F 8.728050 5.419685 0.000000 4 O 4.648870 4.244150 4.790153 0.000000 5 N 5.472233 3.864874 5.515070 2.844085 0.000000 6 N 5.995016 5.174400 6.090137 3.092161 1.352377 7 N 7.660920 5.272346 5.430485 4.465872 2.190569 8 N 2.553166 5.243654 7.420831 2.763851 4.376453 9 N 9.348777 12.642760 13.124532 8.979268 10.106321 10 C 7.270139 5.812440 5.994901 4.048868 2.083853 11 C 6.606931 3.968015 5.093361 3.781721 1.344112 12 C 4.096457 3.020747 5.802667 2.419227 1.447751 13 C 4.035570 2.883903 4.879542 1.404576 2.488651 14 C 2.848966 2.997865 5.891286 2.441393 3.846329 15 C 3.717678 3.808683 5.631666 2.954262 5.045779 16 C 1.733183 4.215372 7.178852 2.944087 4.280498 17 C 1.717969 6.319086 9.539027 4.984778 5.940596 18 C 2.539574 6.327000 8.790079 4.077322 5.344025 19 C 8.191498 11.531709 12.231663 7.950326 9.115261 20 C 3.986026 7.607253 9.481478 4.743950 6.036842 21 C 4.704246 8.680143 10.819302 6.053684 7.005920 22 C 6.078564 9.902294 11.609767 6.934458 7.904446 23 C 6.760536 10.171907 11.194782 6.736215 7.952405 24 C 6.292496 9.279583 9.908078 5.590492 7.113543 25 C 4.975474 7.967018 8.980278 4.462127 6.107211 26 C 5.265382 2.373803 3.622845 2.358975 2.975703 27 C 6.429436 3.622342 2.346946 2.646524 3.596602 28 C 7.599853 4.074698 1.344996 4.030773 4.595625 29 C 7.843866 3.614723 2.351661 4.944456 5.068206 30 C 6.924251 2.342226 3.608280 4.796056 4.646129 31 C 5.600356 1.354548 4.065420 3.685209 3.637074 32 H 8.071142 6.887233 6.619620 4.774892 3.125458 33 H 6.764408 3.341510 4.900948 4.262436 2.133114 34 H 4.125921 4.781527 5.735887 0.974339 3.240839 35 H 2.849033 2.275639 6.231033 3.357534 4.114433 36 H 2.453816 7.229903 10.617899 6.047313 6.865855 37 H 4.432306 8.684429 11.342546 6.555077 7.252302 38 H 6.777208 10.756639 12.648883 7.951246 8.742074 39 H 7.114942 9.724608 9.752540 5.779585 7.445624 40 H 4.914987 7.361375 7.988385 3.627083 5.631675 41 H 6.571576 4.511155 2.587012 2.248022 3.719200 42 H 8.878035 4.500829 2.596703 5.987904 6.030080 43 H 7.363734 2.555126 4.506594 5.765472 5.379469 44 H 4.130318 2.333360 6.147244 3.360638 2.075293 45 H 3.542444 3.868243 6.737202 2.708983 2.046095 46 H 4.208197 4.652019 5.516896 2.616564 5.170725 47 H 3.467141 4.384255 6.609492 3.938745 5.954787 48 H 4.613248 3.474218 4.914539 3.348728 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.474957 6.433529 0.000000 9 N 9.131119 11.230662 7.624180 0.000000 10 C 1.320068 1.359439 5.761588 9.920892 0.000000 11 C 2.203362 1.321598 5.650871 11.285758 2.088320 12 C 2.438500 3.602088 3.345701 9.962257 3.475260 13 C 3.300249 4.376333 2.955464 9.966897 4.273105 14 C 4.630820 5.868304 2.474255 10.036398 5.727109 15 C 5.748498 6.879042 3.182208 10.375065 6.761498 16 C 4.758329 6.437570 1.302994 8.884965 6.017191 17 C 6.085934 8.072842 2.305153 7.760255 7.403984 18 C 5.283156 7.386506 1.379653 6.861987 6.590414 19 C 8.209058 10.364312 6.481940 1.159880 9.083846 20 C 5.648123 7.875450 2.463315 5.387406 6.879462 21 C 6.533299 8.784018 3.726326 4.831219 7.726713 22 C 7.240666 9.496159 4.871019 3.508735 8.328605 23 C 7.164476 9.380549 5.079472 2.595284 8.158309 24 C 6.364798 8.532805 4.247542 3.509173 7.356436 25 C 5.555575 7.741313 2.868500 4.831922 6.676628 26 C 3.991714 4.275285 4.420377 11.307525 4.588478 27 C 4.331329 4.331966 5.187055 11.480825 4.663697 28 C 5.392721 4.860866 6.538105 12.795195 5.473876 29 C 6.086582 5.317250 7.208609 13.880488 6.150934 30 C 5.850753 5.267271 6.681817 13.746667 6.093854 31 C 4.871810 4.764794 5.351198 12.525494 5.361269 32 H 2.099332 2.151403 6.395914 9.642114 1.080850 33 H 3.231524 2.148818 6.124525 12.221670 3.147897 34 H 3.268752 5.018976 1.925006 8.128757 4.392284 35 H 5.106471 6.100366 3.316502 10.930580 6.141466 36 H 6.957828 8.970667 3.347953 7.718755 8.265008 37 H 6.898797 9.103374 4.065832 5.634888 8.117214 38 H 8.059156 10.298324 5.827803 3.491496 9.117109 39 H 6.625661 8.681278 4.887639 3.492214 7.495452 40 H 5.167580 7.238883 2.525577 5.645397 6.259219 41 H 4.124514 4.412914 4.937193 10.679643 4.471785 42 H 7.022506 6.023845 8.283301 14.882909 6.958401 43 H 6.649881 5.944048 7.440711 14.656575 6.867137 44 H 3.262959 3.968425 4.036708 10.874927 4.124990 45 H 2.523247 4.196274 2.737873 9.113359 3.756686 46 H 5.645655 6.911271 3.002075 9.651310 6.644015 47 H 6.656628 7.875620 3.486528 10.576428 7.732685 48 H 6.074325 6.860929 4.184720 11.331269 6.938536 11 12 13 14 15 11 C 0.000000 12 C 2.522584 0.000000 13 C 3.346464 1.553547 0.000000 14 C 4.760464 2.549199 1.563819 0.000000 15 C 5.839374 3.921311 2.560317 1.535518 0.000000 16 C 5.443274 2.968113 2.521185 1.506489 2.487512 17 C 7.221087 4.775020 4.810130 3.917139 4.683903 18 C 6.669126 4.355439 4.256070 3.668843 4.359585 19 C 10.331774 8.891840 8.888475 8.909171 9.277000 20 C 7.373652 5.318937 5.260989 4.931326 5.495019 21 C 8.342062 6.338760 6.491649 6.137467 6.787031 22 C 9.213130 7.410311 7.553647 7.333922 7.902483 23 C 9.216947 7.603683 7.587301 7.527955 7.942457 24 C 8.350177 6.780090 6.569409 6.589098 6.879184 25 C 7.385849 5.594964 5.321926 5.229752 5.568089 26 C 3.218330 2.512426 1.526216 2.538114 3.003427 27 C 3.606785 3.567875 2.533201 3.629273 3.682276 28 C 4.238001 4.702621 3.806464 4.778942 4.684815 29 C 4.539259 5.064489 4.351074 5.133826 5.125908 30 C 4.231218 4.383454 3.849079 4.427622 4.658520 31 C 3.574297 3.107876 2.562983 3.125101 3.624794 32 H 3.131997 4.461947 5.200783 6.636754 7.616043 33 H 1.080473 2.854679 3.539694 4.812771 5.838501 34 H 4.377370 2.655995 1.924536 2.487250 3.074918 35 H 4.871903 2.749826 2.166449 1.092095 2.154446 36 H 8.144949 5.732994 5.869146 4.953804 5.683818 37 H 8.579899 6.488094 6.780950 6.303452 7.067009 38 H 10.040622 8.262541 8.509980 8.263264 8.882854 39 H 8.604070 7.243363 6.914117 7.064320 7.216225 40 H 6.853734 5.129683 4.619168 4.608383 4.789443 41 H 3.914836 3.808116 2.725533 3.871180 3.833158 42 H 5.362710 6.109075 5.433931 6.185459 6.093731 43 H 4.885480 5.066520 4.698366 5.102209 5.371509 44 H 2.733037 1.090353 2.190382 2.807510 4.226498 45 H 3.308897 1.090307 2.180518 2.762183 4.198959 46 H 6.024452 4.220774 2.782007 2.169587 1.092041 47 H 6.795259 4.715256 3.510882 2.171454 1.092338 48 H 5.800450 4.242322 2.824944 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716914 3.034757 2.503541 3.719554 1.400269 22 C 5.972901 4.411618 3.775452 2.453538 2.420887 23 C 6.316406 5.202678 4.266714 1.435404 2.792121 24 C 5.538522 4.939371 3.764811 2.453731 2.421043 25 C 4.155924 3.756645 2.486864 3.720022 1.399890 26 C 3.866645 6.243123 5.748420 10.258332 6.749358 27 C 4.882137 7.240734 6.554648 10.497516 7.363621 28 C 6.137805 8.534632 7.908688 11.833277 8.745123 29 C 6.585770 8.991484 8.551215 12.879037 9.538999 30 C 5.874274 8.214355 7.955366 12.693651 9.079836 31 C 4.527895 6.848540 6.598290 11.451047 7.747314 32 H 6.813598 8.023921 7.121885 8.900327 7.202505 33 H 5.697551 7.608614 7.193699 11.236436 8.050552 34 H 2.451979 4.194223 3.174490 7.071606 3.771565 35 H 2.120065 4.267410 4.329157 9.789926 5.699099 36 H 3.489657 1.079784 2.208827 6.611450 2.940127 37 H 4.822882 2.753576 2.729255 4.584705 2.161176 38 H 6.859449 5.077064 4.648564 2.675474 3.403655 39 H 6.179954 5.875687 4.633374 2.675767 3.404002 40 H 3.778796 4.023061 2.686565 4.593497 2.150985 41 H 4.903998 7.143176 6.283054 9.739435 6.904948 42 H 7.650944 10.059287 9.629043 13.897640 10.610878 43 H 6.517932 8.773579 8.655023 13.585556 9.854579 44 H 3.355929 5.095363 4.951058 9.787855 6.059412 45 H 2.579913 3.931333 3.509477 8.029991 4.423731 46 H 2.771816 4.805605 4.202222 8.590320 5.102684 47 H 2.697366 4.500960 4.416662 9.468517 5.611674 48 H 3.440362 5.716426 5.412412 10.249504 6.538384 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407627 1.399709 0.000000 24 C 2.789326 2.426803 1.399167 0.000000 25 C 2.414453 2.789203 2.407535 1.386113 0.000000 26 C 8.005680 9.042170 8.997692 7.904402 6.702307 27 C 8.678480 9.580633 9.336997 8.131194 7.056145 28 C 10.061675 10.963909 10.697448 9.471476 8.420867 29 C 10.818125 11.820050 11.680437 10.509902 9.377782 30 C 10.293796 11.396292 11.419283 10.342845 9.121063 31 C 8.937355 10.064311 10.147526 9.121749 7.867539 32 H 7.961069 8.395015 8.119277 7.370218 6.881595 33 H 9.047414 10.006092 10.068957 9.184621 8.136948 34 H 5.091040 5.977824 5.817866 4.708876 3.526319 35 H 6.793402 8.061470 8.385652 7.534657 6.162435 36 H 2.942690 4.262051 5.272456 5.281615 4.281387 37 H 1.084389 2.133378 3.385674 3.873480 3.402043 38 H 2.146803 1.083858 2.157662 3.408602 3.873036 39 H 3.873300 3.408708 2.157100 1.083982 2.147617 40 H 3.395755 3.872754 3.390708 2.142398 1.083568 41 H 8.238477 9.025697 8.650133 7.391593 6.418393 42 H 11.896112 12.886883 12.719247 11.529056 10.418875 43 H 11.021567 12.176238 12.282564 11.252439 9.997909 44 H 6.996693 8.149068 8.469447 7.717652 6.493484 45 H 5.341973 6.429336 6.724819 6.024561 4.851924 46 H 6.461434 7.448601 7.318953 6.159314 4.927826 47 H 6.817008 7.974629 8.117516 7.145065 5.828666 48 H 7.844028 8.946163 8.937942 7.824560 6.542493 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405784 1.385295 0.000000 29 C 2.825258 2.428923 1.384938 0.000000 30 C 2.443037 2.785958 2.380684 1.390393 0.000000 31 C 1.394887 2.378956 2.720462 2.394090 1.384322 32 H 5.558325 5.490894 6.267551 7.034661 7.088453 33 H 3.050960 3.546303 3.921033 3.901297 3.445826 34 H 3.196725 3.609201 4.993519 5.877001 5.634877 35 H 2.758606 4.040318 4.998854 5.055972 4.099714 36 H 7.296787 8.315938 9.604811 10.031317 9.209719 37 H 8.304488 9.118017 10.486864 11.128959 10.480297 38 H 10.013486 10.596769 11.980936 12.806961 12.337486 39 H 8.131380 8.173713 9.460899 10.592103 10.566684 40 H 5.897932 6.136974 7.479936 8.485714 8.320000 41 H 2.146072 1.081635 2.145964 3.402897 3.867486 42 H 3.908239 3.404926 2.147748 1.083161 2.162192 43 H 3.410145 3.868848 3.377210 2.162173 1.083382 44 H 2.753097 3.993483 4.929118 4.988442 4.059655 45 H 3.461371 4.469056 5.689995 6.121737 5.431163 46 H 3.332363 3.678368 4.770451 5.475822 5.247959 47 H 4.010074 4.742957 5.666574 5.989682 5.425145 48 H 2.668704 3.205961 3.956583 4.270635 3.875134 31 32 33 34 35 31 C 0.000000 32 H 6.397914 0.000000 33 H 2.983377 4.162810 0.000000 34 H 4.434690 5.028123 4.942265 0.000000 35 H 2.824053 7.125543 4.716759 3.490228 0.000000 36 H 7.846235 8.838242 8.537229 5.234500 5.212471 37 H 9.101659 8.418733 9.218636 5.621507 6.806359 38 H 10.990850 9.141574 10.837601 6.998532 8.928201 39 H 9.422097 7.418065 9.465233 4.995664 8.072107 40 H 7.124516 6.528376 7.565158 2.751919 5.623895 41 H 3.367035 5.153528 4.130046 3.169741 4.522776 42 H 3.386796 7.792784 4.663266 6.930437 6.063233 43 H 2.135623 7.880883 3.960643 6.556434 4.572422 44 H 2.822147 5.161153 2.695113 3.633993 2.562039 45 H 4.114038 4.606117 3.796230 2.540272 3.070538 46 H 4.258735 7.390717 6.181400 2.647080 3.061417 47 H 4.432378 8.586988 6.757996 3.887976 2.512310 48 H 3.076364 7.833011 5.641065 3.742222 2.473990 36 37 38 39 40 36 H 0.000000 37 H 2.336663 0.000000 38 H 4.726908 2.457283 0.000000 39 H 6.291953 4.957422 4.303632 0.000000 40 H 4.747573 4.298187 4.956595 2.472024 0.000000 41 H 8.218912 8.789511 10.064144 7.331634 5.454532 42 H 11.095240 12.212027 13.878306 11.570473 9.507095 43 H 9.719914 11.124391 13.085679 11.528653 9.238340 44 H 5.985416 7.000068 8.945197 8.242404 6.076100 45 H 4.836809 5.447723 7.241274 6.599098 4.561788 46 H 5.816458 6.898933 8.475512 6.380547 4.040506 47 H 5.392925 7.007399 8.908408 7.556053 5.157863 48 H 6.714243 8.125778 9.936637 8.085541 5.700077 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518394 0.000000 44 H 4.476332 5.985409 4.539409 0.000000 45 H 4.538421 7.176908 6.087805 1.771892 0.000000 46 H 3.518035 6.435647 6.082347 4.762025 4.411748 47 H 4.911872 6.909082 6.005505 4.906289 4.853291 48 H 3.564065 5.171822 4.573228 4.423848 4.756491 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729695 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659481172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234913517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000034 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3638 3614. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3638 3614. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001511 0.000001442 0.000001189 2 9 0.000000564 0.000002275 0.000001011 3 9 -0.000001701 -0.000000849 -0.000000731 4 8 -0.000000227 0.000000536 -0.000000785 5 7 0.000000561 -0.000001300 0.000001470 6 7 0.000001290 0.000000865 -0.000002722 7 7 0.000003941 -0.000001838 0.000002614 8 7 0.000001009 -0.000000628 -0.000000762 9 7 -0.000000238 -0.000003004 -0.000001861 10 6 0.000003891 -0.000001935 -0.000000928 11 6 0.000000706 -0.000001652 -0.000001147 12 6 0.000000533 0.000001297 0.000000340 13 6 -0.000000202 0.000000021 -0.000000317 14 6 0.000000059 0.000001329 0.000000767 15 6 -0.000001874 0.000001580 -0.000000173 16 6 -0.000003361 0.000002415 0.000001019 17 6 0.000000334 0.000001292 0.000001228 18 6 -0.000001575 0.000000836 0.000001801 19 6 0.000001567 -0.000003381 -0.000000758 20 6 0.000001084 -0.000001049 -0.000000389 21 6 0.000000682 0.000000322 0.000000757 22 6 -0.000000289 -0.000000914 -0.000000898 23 6 -0.000001400 -0.000000580 -0.000002336 24 6 -0.000000023 -0.000001893 -0.000000889 25 6 -0.000002206 -0.000001270 -0.000000958 26 6 0.000000529 -0.000000950 -0.000000765 27 6 -0.000001781 -0.000000043 0.000001594 28 6 -0.000001086 0.000000787 -0.000001019 29 6 -0.000000190 0.000000069 -0.000000130 30 6 -0.000001265 0.000001136 0.000002389 31 6 -0.000000449 0.000002400 -0.000000418 32 1 0.000002267 -0.000002267 -0.000000985 33 1 0.000000994 0.000000651 -0.000000229 34 1 -0.000000188 -0.000001057 0.000000038 35 1 -0.000000451 0.000001630 0.000001222 36 1 0.000000948 0.000001697 0.000000750 37 1 0.000001039 0.000000129 -0.000000107 38 1 0.000000967 -0.000001405 -0.000000331 39 1 -0.000000900 -0.000002124 -0.000001473 40 1 -0.000000851 -0.000000532 -0.000001016 41 1 -0.000000879 -0.000000487 -0.000000587 42 1 -0.000001077 0.000000830 0.000000240 43 1 0.000000021 0.000001791 0.000000968 44 1 0.000001661 0.000000786 0.000001338 45 1 0.000001696 -0.000000708 0.000000265 46 1 -0.000001687 0.000000442 0.000000396 47 1 -0.000002120 0.000001942 0.000000711 48 1 -0.000001834 0.000001364 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003941 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002883 RMS 0.000000533 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 1.36D-10 DEPred=-3.75D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00001 0.00167 0.00352 0.00369 0.00516 Eigenvalues --- 0.00629 0.00828 0.00863 0.01005 0.01346 Eigenvalues --- 0.01459 0.01733 0.01850 0.01874 0.02045 Eigenvalues --- 0.02091 0.02108 0.02138 0.02143 0.02175 Eigenvalues --- 0.02192 0.02217 0.02219 0.02235 0.02280 Eigenvalues --- 0.02286 0.02392 0.02406 0.02459 0.02608 Eigenvalues --- 0.02741 0.03021 0.03275 0.03749 0.04303 Eigenvalues --- 0.04793 0.04866 0.05213 0.05444 0.05525 Eigenvalues --- 0.05657 0.05825 0.06164 0.06339 0.07256 Eigenvalues --- 0.07976 0.08381 0.08657 0.08912 0.11259 Eigenvalues --- 0.12063 0.13127 0.13362 0.14411 0.14695 Eigenvalues --- 0.15003 0.15728 0.15805 0.15845 0.15978 Eigenvalues --- 0.16005 0.16027 0.16087 0.16405 0.17190 Eigenvalues --- 0.18601 0.19464 0.19583 0.20368 0.21202 Eigenvalues --- 0.21730 0.21795 0.22137 0.22304 0.22747 Eigenvalues --- 0.22888 0.23159 0.23424 0.24444 0.24874 Eigenvalues --- 0.24933 0.25233 0.25426 0.26054 0.27376 Eigenvalues --- 0.28167 0.28538 0.28920 0.29882 0.31648 Eigenvalues --- 0.32268 0.32733 0.33413 0.34102 0.34436 Eigenvalues --- 0.34475 0.34601 0.34788 0.35085 0.35326 Eigenvalues --- 0.35478 0.35514 0.35558 0.35592 0.35627 Eigenvalues --- 0.35837 0.36016 0.36148 0.36468 0.37101 Eigenvalues --- 0.37439 0.38231 0.38832 0.39958 0.41450 Eigenvalues --- 0.42142 0.42547 0.42940 0.43327 0.44451 Eigenvalues --- 0.45361 0.45750 0.46129 0.47216 0.47801 Eigenvalues --- 0.48191 0.48424 0.49368 0.49714 0.50574 Eigenvalues --- 0.52225 0.52647 0.53210 0.55220 0.59908 Eigenvalues --- 0.60907 0.64374 1.29023 Eigenvalue 1 is 8.05D-06 Eigenvector: D31 D30 D37 D63 D32 1 -0.25605 -0.22829 -0.22428 0.21396 -0.21238 D67 D36 D6 D34 D65 1 0.20723 -0.19651 -0.19424 -0.19193 0.19118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-1.51802855D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00436 0.00783 0.00926 0.97403 0.01324 Iteration 1 RMS(Cart)= 0.00005637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 -0.00001 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.826518D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927853 6.677663 2 9 0 -2.006203 10.812515 2.835517 3 9 0 2.413166 9.468343 0.000845 4 8 0 1.073011 8.393380 4.472303 5 7 0 1.116877 11.170541 5.084009 6 7 0 2.152633 10.907472 5.912817 7 7 0 2.697607 12.553231 4.461067 8 7 0 -0.511495 7.358102 6.486366 9 7 0 3.790019 4.281245 11.978007 10 6 0 3.071335 11.761171 5.500795 11 6 0 1.461903 12.147040 4.227245 12 6 0 -0.104902 10.396308 5.145679 13 6 0 -0.064373 9.169081 4.193952 14 6 0 -1.365227 8.319714 4.372516 15 6 0 -1.374033 7.104579 3.433799 16 6 0 -1.499551 7.859473 5.800678 17 6 0 -2.209295 7.235555 8.040776 18 6 0 -0.891020 7.006878 7.765447 19 6 0 2.997896 4.743591 11.268008 20 6 0 0.109596 6.428537 8.681379 21 6 0 -0.108400 6.397963 10.064239 22 6 0 0.832855 5.843016 10.916274 23 6 0 2.017471 5.315542 10.389355 24 6 0 2.251163 5.348262 9.010231 25 6 0 1.300430 5.902041 8.167174 26 6 0 0.063012 9.652213 2.751839 27 6 0 1.188612 9.324948 1.997859 28 6 0 1.314179 9.798926 0.702241 29 6 0 0.354132 10.599541 0.106106 30 6 0 -0.774483 10.932162 0.846908 31 6 0 -0.898463 10.457619 2.141427 32 1 0 4.042965 11.818783 5.970745 33 1 0 0.791155 12.526695 3.470023 34 1 0 0.903492 7.945451 5.320808 35 1 0 -2.219692 8.957456 4.136195 36 1 0 -2.757838 7.021951 8.945987 37 1 0 -1.011527 6.825051 10.485968 38 1 0 0.658275 5.824830 11.985825 39 1 0 3.169767 4.939663 8.604978 40 1 0 1.475148 5.923635 7.098002 41 1 0 1.961682 8.704721 2.431005 42 1 0 0.486789 10.952865 -0.909178 43 1 0 -1.557614 11.555479 0.432303 44 1 0 -0.946556 11.045006 4.901388 45 1 0 -0.209781 10.061709 6.178060 46 1 0 -0.495116 6.482292 3.614961 47 1 0 -2.270860 6.503546 3.600124 48 1 0 -1.365187 7.427032 2.390240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728042 5.419685 0.000000 4 O 4.648880 4.244154 4.790146 0.000000 5 N 5.472216 3.864910 5.515107 2.844069 0.000000 6 N 5.994979 5.174428 6.090188 3.092138 1.352375 7 N 7.660905 5.272412 5.430564 4.465848 2.190570 8 N 2.553166 5.243645 7.420832 2.763858 4.376401 9 N 9.348775 12.642737 13.124562 8.979275 10.106200 10 C 7.270107 5.812490 5.994973 4.048840 2.083857 11 C 6.606927 3.968075 5.093405 3.781700 1.344113 12 C 4.096445 3.020765 5.802680 2.419222 1.447751 13 C 4.035569 2.883907 4.879540 1.404577 2.488653 14 C 2.848969 2.997878 5.891274 2.441391 3.846333 15 C 3.717689 3.808723 5.631645 2.954239 5.045778 16 C 1.733181 4.215368 7.178849 2.944098 4.280476 17 C 1.717968 6.319067 9.539024 4.984786 5.940539 18 C 2.539573 6.326983 8.790080 4.077328 5.343954 19 C 8.191496 11.531685 12.231687 7.950330 9.115139 20 C 3.986026 7.607232 9.481484 4.743954 6.036744 21 C 4.704242 8.680112 10.819308 6.053690 7.005818 22 C 6.078559 9.902262 11.609779 6.934464 7.904334 23 C 6.760532 10.171879 11.194797 6.736215 7.952281 24 C 6.292497 9.279564 9.908095 5.590489 7.113420 25 C 4.975477 7.967003 8.980291 4.462125 6.107101 26 C 5.265378 2.373805 3.622844 2.358974 2.975730 27 C 6.429433 3.622342 2.346947 2.646518 3.596621 28 C 7.599844 4.074698 1.344996 4.030768 4.595666 29 C 7.843851 3.614723 2.351661 4.944453 5.068268 30 C 6.924233 2.342224 3.608281 4.796054 4.646191 31 C 5.600346 1.354547 4.065421 3.685211 3.637120 32 H 8.071101 6.887282 6.619707 4.774865 3.125461 33 H 6.764428 3.341590 4.900983 4.262430 2.133120 34 H 4.125936 4.781532 5.735881 0.974340 3.240804 35 H 2.849037 2.275650 6.231011 3.357535 4.114461 36 H 2.453816 7.229881 10.617894 6.047319 6.865791 37 H 4.432297 8.684391 11.342545 6.555083 7.252209 38 H 6.777204 10.756607 12.648897 7.951256 8.741968 39 H 7.114947 9.724594 9.752563 5.779580 7.445496 40 H 4.914994 7.361367 7.988397 3.627072 5.631567 41 H 6.571580 4.511156 2.587012 2.248015 3.719192 42 H 8.878017 4.500828 2.596704 5.987901 6.030148 43 H 7.363714 2.555126 4.506593 5.765472 5.379540 44 H 4.130300 2.333394 6.147269 3.360638 2.075299 45 H 3.542425 3.868260 6.737205 2.708964 2.046089 46 H 4.208181 4.652069 5.516924 2.616547 5.170716 47 H 3.467169 4.384276 6.609457 3.938736 5.954789 48 H 4.613275 3.474286 4.914480 3.348675 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474881 6.433470 0.000000 9 N 9.130960 11.230472 7.624185 0.000000 10 C 1.320067 1.359436 5.761513 9.920689 0.000000 11 C 2.203359 1.321601 5.650828 11.285617 2.088324 12 C 2.438494 3.602092 3.345662 9.962184 3.475261 13 C 3.300245 4.376341 2.955456 9.966885 4.273106 14 C 4.630806 5.868316 2.474251 10.036399 5.727104 15 C 5.748469 6.879051 3.182202 10.375073 6.761480 16 C 4.758289 6.437550 1.302995 8.884969 6.017156 17 C 6.085852 8.072774 2.305154 7.760251 7.403901 18 C 5.283057 7.386420 1.379655 6.861987 6.590311 19 C 8.208896 10.364126 6.481944 1.159880 9.083643 20 C 5.647990 7.875323 2.463317 5.387405 6.879316 21 C 6.533165 8.783879 3.726329 4.831219 7.726560 22 C 7.240518 9.495998 4.871021 3.508736 8.328430 23 C 7.164310 9.380369 5.079473 2.595287 8.158111 24 C 6.364628 8.532630 4.247544 3.509174 7.356236 25 C 5.555422 7.741167 2.868502 4.831923 6.676457 26 C 3.991738 4.275331 4.420373 11.307522 4.588515 27 C 4.331353 4.332005 5.187055 11.480837 4.663731 28 C 5.392771 4.860950 6.538104 12.795213 5.473949 29 C 6.086651 5.317374 7.208602 13.880498 6.151036 30 C 5.850816 5.267392 6.681807 13.746663 6.093950 31 C 4.871851 4.764875 5.351190 12.525484 5.361333 32 H 2.099332 2.151402 6.395830 9.641870 1.080850 33 H 3.231524 2.148821 6.124506 12.221556 3.147901 34 H 3.268699 5.018928 1.925017 8.128760 4.392226 35 H 5.106483 6.100407 3.316499 10.930580 6.141491 36 H 6.957738 8.970588 3.347953 7.718746 8.264914 37 H 6.898679 9.103250 4.065833 5.634889 8.117080 38 H 8.059019 10.298167 5.827808 3.491494 9.116941 39 H 6.625483 8.681091 4.887643 3.492214 7.495238 40 H 5.167425 7.238742 2.525578 5.645398 6.259050 41 H 4.124511 4.412909 4.937200 10.679664 4.471781 42 H 7.022586 6.023987 8.283294 14.882922 6.958519 43 H 6.649954 5.944187 7.440700 14.656567 6.867248 44 H 3.262955 3.968444 4.036669 10.874840 4.125000 45 H 2.523226 4.196267 2.737804 9.113262 3.756672 46 H 5.645612 6.911272 3.002045 9.651297 6.643983 47 H 6.656605 7.875632 3.486548 10.576474 7.732671 48 H 6.074295 6.860942 4.184708 11.331258 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346471 1.553548 0.000000 14 C 4.760482 2.549205 1.563819 0.000000 15 C 5.839392 3.921314 2.560315 1.535519 0.000000 16 C 5.443264 2.968097 2.521185 1.506490 2.487516 17 C 7.221038 4.774978 4.810121 3.917140 4.683915 18 C 6.669061 4.355387 4.256059 3.668841 4.359590 19 C 10.331635 8.891765 8.888460 8.909170 9.277007 20 C 7.373555 5.318871 5.260974 4.931325 5.495024 21 C 8.341956 6.338691 6.491633 6.137463 6.787037 22 C 9.213008 7.410237 7.553630 7.333919 7.902489 23 C 9.216811 7.603603 7.587282 7.527951 7.942463 24 C 8.350045 6.780012 6.569391 6.589097 6.879192 25 C 7.385738 5.594893 5.321910 5.229752 5.568096 26 C 3.218366 2.512438 1.526216 2.538113 3.003433 27 C 3.606806 3.567879 2.533198 3.629268 3.682270 28 C 4.238055 4.702637 3.806463 4.778933 4.684805 29 C 4.539350 5.064515 4.351074 5.133815 5.125900 30 C 4.231315 4.383481 3.849079 4.427615 4.658525 31 C 3.574368 3.107897 2.562985 3.125102 3.624813 32 H 3.132000 4.461946 5.200782 6.636743 7.616015 33 H 1.080475 2.854696 3.539714 4.812813 5.838553 34 H 4.377334 2.655979 1.924536 2.487251 3.074897 35 H 4.871948 2.749852 2.166453 1.092095 2.154449 36 H 8.144893 5.732948 5.869135 4.953806 5.683833 37 H 8.579804 6.488030 6.780932 6.303445 7.067010 38 H 10.040504 8.262473 8.509966 8.263262 8.882859 39 H 8.603930 7.243285 6.914100 7.064322 7.216237 40 H 6.853626 5.129613 4.619151 4.608384 4.789452 41 H 3.914820 3.808108 2.725530 3.871178 3.833151 42 H 5.362811 6.109104 5.433931 6.185446 6.093719 43 H 4.885592 5.066554 4.698369 5.102202 5.371517 44 H 2.733061 1.090353 2.190390 2.807528 4.226526 45 H 3.308899 1.090306 2.180507 2.762172 4.198937 46 H 6.024466 4.220768 2.782015 2.169586 1.092042 47 H 6.795279 4.715263 3.510881 2.171456 1.092338 48 H 5.800473 4.242329 2.824929 2.174004 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734821 6.613603 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716913 3.034752 2.503540 3.719554 1.400270 22 C 5.972900 4.411613 3.775451 2.453539 2.420886 23 C 6.316406 5.202674 4.266712 1.435407 2.792118 24 C 5.538526 4.939373 3.764812 2.453731 2.421042 25 C 4.155928 3.756648 2.486866 3.720023 1.399889 26 C 3.866644 6.243114 5.748412 10.258326 6.749349 27 C 4.882138 7.240731 6.554647 10.497524 7.363621 28 C 6.137802 8.534626 7.908686 11.833290 8.745124 29 C 6.585762 8.991471 8.551207 12.879041 9.538993 30 C 5.874263 8.214336 7.955351 12.693643 9.079822 31 C 4.527889 6.848525 6.598278 11.451035 7.747300 32 H 6.813555 8.023824 7.121768 8.900085 7.202338 33 H 5.697565 7.608590 7.193661 11.236325 8.050484 34 H 2.451995 4.194236 3.174500 7.071607 3.771569 35 H 2.120064 4.267412 4.329156 9.789925 5.699098 36 H 3.489656 1.079784 2.208825 6.611443 2.940125 37 H 4.822877 2.753566 2.729252 4.584707 2.161176 38 H 6.859449 5.077058 4.648564 2.675475 3.403656 39 H 6.179961 5.875692 4.633377 2.675765 3.404002 40 H 3.778803 4.023068 2.686568 4.593497 2.150986 41 H 4.904006 7.143181 6.283061 9.739452 6.904956 42 H 7.650933 10.059272 9.629034 13.897647 10.610872 43 H 6.517920 8.773557 8.655006 13.585544 9.854562 44 H 3.355912 5.095310 4.950999 9.787767 6.059338 45 H 2.579877 3.931273 3.509398 8.029890 4.423635 46 H 2.771800 4.805586 4.202198 8.590305 5.102662 47 H 2.697386 4.501002 4.416698 9.468563 5.611716 48 H 3.440369 5.716444 5.412413 10.249493 6.538380 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399166 0.000000 25 C 2.414455 2.789204 2.407533 1.386113 0.000000 26 C 8.005668 9.042159 8.997682 7.904395 6.702302 27 C 8.678477 9.580634 9.336999 8.131200 7.056150 28 C 10.061674 10.963912 10.697454 9.471485 8.420874 29 C 10.818114 11.820044 11.680434 10.509904 9.377782 30 C 10.293775 11.396274 11.419269 10.342838 9.121056 31 C 8.937334 10.064291 10.147509 9.121739 7.867531 32 H 7.960892 8.394811 8.119044 7.369983 6.881397 33 H 9.047333 10.005996 10.068850 9.184521 8.136869 34 H 5.091049 5.977830 5.817863 4.708869 3.526313 35 H 6.793398 8.061466 8.385648 7.534656 6.162435 36 H 2.942681 4.262041 5.272449 5.281615 4.281388 37 H 1.084389 2.133378 3.385673 3.873481 3.402044 38 H 2.146804 1.083859 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147618 40 H 3.395757 3.872756 3.390707 2.142398 1.083568 41 H 8.238485 9.025708 8.650144 7.391606 6.418404 42 H 11.896103 12.886878 12.719247 11.529061 10.418877 43 H 11.021542 12.176215 12.282546 11.252430 9.997900 44 H 6.996609 8.148979 8.469356 7.717570 6.493412 45 H 5.341881 6.429240 6.724712 6.024451 4.851819 46 H 6.461412 7.448580 7.318935 6.159303 4.927811 47 H 6.817049 7.974672 8.117561 7.145112 5.828711 48 H 7.844026 8.946158 8.937930 7.824548 6.542482 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558363 5.490935 6.267633 7.034773 7.088554 33 H 3.051005 3.546326 3.921083 3.901391 3.445939 34 H 3.196725 3.609197 4.993515 5.876998 5.634875 35 H 2.758599 4.040305 4.998835 5.055950 4.099695 36 H 7.296776 8.315933 9.604804 10.031301 9.209697 37 H 8.304471 9.118009 10.486856 11.128941 10.480268 38 H 10.013477 10.596772 11.980940 12.806955 12.337468 39 H 8.131377 8.173721 9.460913 10.592112 10.566683 40 H 5.897928 6.136978 7.479943 8.485717 8.319997 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993498 4.929145 4.988483 4.059698 45 H 3.461372 4.469050 5.690000 6.121756 5.431184 46 H 3.332400 3.678404 4.770488 5.475858 5.248000 47 H 4.010068 4.742943 5.666547 5.989650 5.425124 48 H 2.668695 3.205922 3.956542 4.270613 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397980 0.000000 33 H 2.983463 4.162813 0.000000 34 H 4.434692 5.028062 4.942249 0.000000 35 H 2.824046 7.125562 4.716827 3.490235 0.000000 36 H 7.846217 8.838132 8.537197 5.234511 5.212473 37 H 9.101631 8.418579 9.218562 5.621518 6.806352 38 H 10.990830 9.141378 10.837506 6.998544 8.928199 39 H 9.422092 7.417812 9.465126 4.995651 8.072109 40 H 7.124512 6.528182 7.565083 2.751899 5.623896 41 H 3.367036 5.153531 4.130034 3.169736 4.522768 42 H 3.386796 7.792916 4.663367 6.930434 6.063208 43 H 2.135623 7.880999 3.960773 6.556434 4.572405 44 H 2.822184 5.161160 2.695153 3.633983 2.562081 45 H 4.114053 4.606098 3.796248 2.540237 3.070558 46 H 4.258781 7.390672 6.181450 2.647047 3.061419 47 H 4.432376 8.586965 6.758046 3.887976 2.512302 48 H 3.076393 7.832981 5.641126 3.742177 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726896 2.457286 0.000000 39 H 6.291956 4.957422 4.303632 0.000000 40 H 4.747580 4.298188 4.956597 2.472025 0.000000 41 H 8.218916 8.789515 10.064157 7.331649 5.454542 42 H 11.095223 12.212008 13.878302 11.570485 9.507100 43 H 9.719889 11.124358 13.085656 11.528650 9.238337 44 H 5.985357 6.999984 8.945109 8.242324 6.076036 45 H 4.836749 5.447643 7.241188 6.598987 4.561681 46 H 5.816440 6.898906 8.475490 6.380544 4.040497 47 H 5.392971 7.007434 8.908450 7.556104 5.157909 48 H 6.714267 8.125778 9.936634 8.085529 5.700064 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518392 0.000000 44 H 4.476335 5.985453 4.539460 0.000000 45 H 4.538402 7.176930 6.087835 1.771893 0.000000 46 H 3.518068 6.435682 6.082388 4.762043 4.411703 47 H 4.911865 6.909042 6.005484 4.906315 4.853279 48 H 3.564016 5.171796 4.573250 4.423895 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729702 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4675093116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4250526214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000547 0.000002291 0.000001526 2 9 0.000000495 0.000001668 0.000001474 3 9 -0.000001334 -0.000000555 -0.000000686 4 8 -0.000000386 -0.000000036 -0.000000278 5 7 0.000001583 -0.000000046 -0.000000954 6 7 0.000001700 -0.000001845 0.000000348 7 7 0.000001725 -0.000001702 -0.000001852 8 7 0.000000565 0.000000092 0.000001269 9 7 -0.000000221 -0.000003063 -0.000002076 10 6 0.000001977 -0.000001469 0.000000042 11 6 0.000001755 0.000000205 0.000000104 12 6 0.000000813 0.000000028 0.000000541 13 6 0.000000725 0.000000196 -0.000000405 14 6 -0.000001029 0.000001391 0.000000127 15 6 -0.000001278 0.000001300 0.000000608 16 6 -0.000001445 0.000000820 -0.000000215 17 6 0.000000494 0.000000838 0.000000833 18 6 -0.000000195 0.000000601 0.000000731 19 6 0.000000434 -0.000002359 -0.000001365 20 6 0.000000012 -0.000000325 -0.000000367 21 6 0.000000284 -0.000000051 -0.000000597 22 6 0.000000550 -0.000001348 -0.000000162 23 6 -0.000000228 -0.000002048 -0.000000863 24 6 -0.000000075 -0.000002029 -0.000001136 25 6 -0.000001652 -0.000000368 -0.000000780 26 6 -0.000000884 0.000001319 0.000000551 27 6 -0.000001136 0.000000021 -0.000000070 28 6 -0.000001191 -0.000000072 -0.000000756 29 6 -0.000000798 0.000000674 0.000000483 30 6 -0.000000469 0.000001387 0.000000750 31 6 0.000000286 0.000001050 0.000000961 32 1 0.000002401 -0.000002504 -0.000000935 33 1 0.000001833 -0.000000423 0.000000815 34 1 -0.000000193 -0.000000658 -0.000000241 35 1 -0.000000088 0.000001843 0.000000893 36 1 0.000000416 0.000001545 0.000000996 37 1 0.000001018 0.000000143 0.000000071 38 1 0.000001054 -0.000001072 -0.000000721 39 1 -0.000001211 -0.000002204 -0.000001528 40 1 -0.000001152 -0.000000878 -0.000000964 41 1 -0.000001069 -0.000000827 -0.000000741 42 1 -0.000001024 0.000000733 0.000000243 43 1 0.000000046 0.000001925 0.000001179 44 1 0.000001678 0.000001140 0.000000602 45 1 0.000001156 0.000000194 0.000000563 46 1 -0.000002174 0.000000681 -0.000000017 47 1 -0.000002240 0.000001994 0.000000959 48 1 -0.000002075 0.000001803 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001091 RMS 0.000000285 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= -1.61D-10 DEPred=-2.83D-10 R= 5.71D-01 Trust test= 5.71D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00013 0.00185 0.00302 0.00460 0.00526 Eigenvalues --- 0.00670 0.00827 0.00873 0.00960 0.01472 Eigenvalues --- 0.01621 0.01766 0.01809 0.01871 0.02062 Eigenvalues --- 0.02098 0.02119 0.02146 0.02157 0.02179 Eigenvalues --- 0.02199 0.02216 0.02229 0.02249 0.02289 Eigenvalues --- 0.02305 0.02399 0.02448 0.02487 0.02614 Eigenvalues --- 0.02865 0.02911 0.03589 0.04169 0.04735 Eigenvalues --- 0.04856 0.05012 0.05331 0.05458 0.05606 Eigenvalues --- 0.05685 0.05850 0.06027 0.06307 0.07261 Eigenvalues --- 0.07992 0.08544 0.08867 0.09065 0.11198 Eigenvalues --- 0.12053 0.13134 0.13522 0.13970 0.14788 Eigenvalues --- 0.15021 0.15677 0.15787 0.15863 0.15949 Eigenvalues --- 0.15999 0.16044 0.16075 0.16265 0.16904 Eigenvalues --- 0.17875 0.19092 0.19841 0.20479 0.21121 Eigenvalues --- 0.21718 0.21847 0.22199 0.22539 0.22803 Eigenvalues --- 0.22941 0.23262 0.23520 0.24245 0.24713 Eigenvalues --- 0.24900 0.25166 0.25450 0.26416 0.26610 Eigenvalues --- 0.28353 0.28897 0.28906 0.29702 0.31452 Eigenvalues --- 0.31990 0.32925 0.33209 0.34396 0.34412 Eigenvalues --- 0.34514 0.34720 0.34932 0.35139 0.35410 Eigenvalues --- 0.35412 0.35519 0.35570 0.35603 0.35652 Eigenvalues --- 0.35816 0.35997 0.36154 0.36544 0.37441 Eigenvalues --- 0.37778 0.38039 0.39200 0.40692 0.41623 Eigenvalues --- 0.42327 0.43100 0.43161 0.43539 0.44712 Eigenvalues --- 0.45070 0.45983 0.46371 0.47328 0.47959 Eigenvalues --- 0.48257 0.49108 0.49352 0.49779 0.50401 Eigenvalues --- 0.52072 0.52734 0.53431 0.55336 0.60340 Eigenvalues --- 0.61017 0.64711 1.28463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-4.30903456D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26893 0.07850 0.38716 0.00097 0.26443 Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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-0.00002 3.10881 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.606141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927881 6.677681 2 9 0 -2.006186 10.812517 2.835516 3 9 0 2.413185 9.468321 0.000859 4 8 0 1.073022 8.393388 4.472320 5 7 0 1.116862 11.170572 5.083987 6 7 0 2.152630 10.907540 5.912793 7 7 0 2.697560 12.553278 4.461001 8 7 0 -0.511495 7.358103 6.486383 9 7 0 3.790022 4.281199 11.977984 10 6 0 3.071311 11.761250 5.500746 11 6 0 1.461861 12.147061 4.227201 12 6 0 -0.104903 10.396317 5.145677 13 6 0 -0.064365 9.169082 4.193960 14 6 0 -1.365218 8.319715 4.372527 15 6 0 -1.374022 7.104575 3.433819 16 6 0 -1.499547 7.859481 5.800692 17 6 0 -2.209294 7.235574 8.040795 18 6 0 -0.891022 7.006884 7.765464 19 6 0 2.997892 4.743547 11.267995 20 6 0 0.109588 6.428525 8.681391 21 6 0 -0.108400 6.397948 10.064250 22 6 0 0.832853 5.842986 10.916279 23 6 0 2.017460 5.315501 10.389351 24 6 0 2.251144 5.348222 9.010225 25 6 0 1.300410 5.902014 8.167176 26 6 0 0.063021 9.652204 2.751844 27 6 0 1.188619 9.324928 1.997865 28 6 0 1.314196 9.798910 0.702250 29 6 0 0.354160 10.599537 0.106115 30 6 0 -0.774455 10.932165 0.846914 31 6 0 -0.898446 10.457617 2.141430 32 1 0 4.042944 11.818892 5.970687 33 1 0 0.791097 12.526688 3.469980 34 1 0 0.903493 7.945449 5.320818 35 1 0 -2.219681 8.957456 4.136198 36 1 0 -2.757837 7.021976 8.946006 37 1 0 -1.011521 6.825046 10.485985 38 1 0 0.658282 5.824799 11.985831 39 1 0 3.169740 4.939614 8.604965 40 1 0 1.475120 5.923611 7.098003 41 1 0 1.961681 8.704691 2.431011 42 1 0 0.486825 10.952867 -0.909166 43 1 0 -1.557577 11.555493 0.432308 44 1 0 -0.946567 11.045003 4.901388 45 1 0 -0.209767 10.061725 6.178062 46 1 0 -0.495104 6.482288 3.614983 47 1 0 -2.270848 6.503543 3.600150 48 1 0 -1.365179 7.427025 2.390261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904791 0.000000 3 F 8.728044 5.419685 0.000000 4 O 4.648880 4.244153 4.790145 0.000000 5 N 5.472212 3.864874 5.515098 2.844083 0.000000 6 N 5.994996 5.174400 6.090173 3.092164 1.352376 7 N 7.660901 5.272351 5.430534 4.465864 2.190570 8 N 2.553165 5.243654 7.420835 2.763865 4.376434 9 N 9.348777 12.642740 13.124536 8.979264 10.106257 10 C 7.270120 5.812446 5.994949 4.048866 2.083858 11 C 6.606912 3.968015 5.093392 3.781711 1.344112 12 C 4.096435 3.020752 5.802681 2.419223 1.447752 13 C 4.035568 2.883906 4.879539 1.404577 2.488656 14 C 2.848972 2.997883 5.891274 2.441393 3.846333 15 C 3.717696 3.808731 5.631647 2.954242 5.045779 16 C 1.733180 4.215373 7.178851 2.944102 4.280488 17 C 1.717969 6.319074 9.539027 4.984790 5.940558 18 C 2.539573 6.326992 8.790083 4.077335 5.343989 19 C 8.191498 11.531691 12.231669 7.950324 9.115200 20 C 3.986025 7.607242 9.481485 4.743961 6.036797 21 C 4.704246 8.680127 10.819309 6.053695 7.005871 22 C 6.078564 9.902278 11.609776 6.934467 7.904395 23 C 6.760532 10.171889 11.194788 6.736215 7.952346 24 C 6.292493 9.279569 9.908085 5.590490 7.113487 25 C 4.975470 7.967008 8.980287 4.462130 6.107163 26 C 5.265376 2.373805 3.622844 2.358974 2.975721 27 C 6.429430 3.622342 2.346947 2.646518 3.596623 28 C 7.599847 4.074698 1.344996 4.030768 4.595652 29 C 7.843857 3.614723 2.351662 4.944452 5.068235 30 C 6.924240 2.342224 3.608282 4.796053 4.646150 31 C 5.600349 1.354548 4.065421 3.685210 3.637088 32 H 8.071122 6.887239 6.619679 4.774895 3.125462 33 H 6.764396 3.341514 4.900978 4.262433 2.133118 34 H 4.125933 4.781531 5.735877 0.974340 3.240838 35 H 2.849042 2.275654 6.231008 3.357535 4.114450 36 H 2.453817 7.229887 10.617897 6.047323 6.865808 37 H 4.432303 8.684409 11.342547 6.555087 7.252254 38 H 6.777211 10.756625 12.648893 7.951258 8.742027 39 H 7.114941 9.724595 9.752549 5.779579 7.445564 40 H 4.914981 7.361365 7.988391 3.627077 5.631626 41 H 6.571574 4.511156 2.587011 2.248015 3.719216 42 H 8.878025 4.500828 2.596707 5.987901 6.030110 43 H 7.363724 2.555126 4.506594 5.765471 5.379489 44 H 4.130275 2.333381 6.147280 3.360640 2.075295 45 H 3.542426 3.868259 6.737199 2.708958 2.046090 46 H 4.208191 4.652077 5.516923 2.616553 5.170726 47 H 3.467175 4.384286 6.609461 3.938738 5.954788 48 H 4.613278 3.474291 4.914486 3.348679 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474938 6.433510 0.000000 9 N 9.131046 11.230575 7.624177 0.000000 10 C 1.320068 1.359437 5.761569 9.920803 0.000000 11 C 2.203359 1.321601 5.650853 11.285688 2.088324 12 C 2.438498 3.602092 3.345677 9.962205 3.475263 13 C 3.300256 4.376337 2.955465 9.966882 4.273113 14 C 4.630822 5.868309 2.474253 10.036389 5.727114 15 C 5.748489 6.879044 3.182196 10.375045 6.761494 16 C 4.758322 6.437563 1.302996 8.884964 6.017185 17 C 6.085894 8.072802 2.305153 7.760257 7.403944 18 C 5.283118 7.386467 1.379654 6.861986 6.590374 19 C 8.208987 10.364231 6.481937 1.159880 9.083761 20 C 5.648073 7.875398 2.463315 5.387405 6.879409 21 C 6.533244 8.783958 3.726328 4.831222 7.726652 22 C 7.240607 9.496093 4.871019 3.508739 8.328538 23 C 7.164408 9.380474 5.079468 2.595287 8.158231 24 C 6.364732 8.532735 4.247537 3.509171 7.356361 25 C 5.555521 7.741258 2.868494 4.831922 6.676570 26 C 3.991733 4.275307 4.420379 11.307515 4.588502 27 C 4.331355 4.331996 5.187058 11.480822 4.663729 28 C 5.392753 4.860910 6.538110 12.795196 5.473920 29 C 6.086614 5.317298 7.208611 13.880484 6.150978 30 C 5.850774 5.267307 6.681816 13.746655 6.093886 31 C 4.871824 4.764815 5.351199 12.525481 5.361290 32 H 2.099333 2.151403 6.395896 9.642012 1.080850 33 H 3.231524 2.148821 6.124516 12.221611 3.147902 34 H 3.268756 5.018970 1.925021 8.128754 4.392283 35 H 5.106488 6.100385 3.316504 10.930578 6.141486 36 H 6.957778 8.970615 3.347952 7.718758 8.264957 37 H 6.898746 9.103316 4.065832 5.634894 8.117157 38 H 8.059102 10.298260 5.827807 3.491498 9.117044 39 H 6.625590 8.681203 4.887634 3.492208 7.495371 40 H 5.167523 7.238828 2.525567 5.645397 6.259161 41 H 4.124538 4.412936 4.937199 10.679645 4.471813 42 H 7.022541 6.023898 8.283303 14.882907 6.958450 43 H 6.649901 5.944084 7.440711 14.656562 6.867169 44 H 3.262953 3.968438 4.036672 10.874858 4.124996 45 H 2.523230 4.196271 2.737822 9.113281 3.756677 46 H 5.645643 6.911279 3.002042 9.651264 6.644009 47 H 6.656626 7.875623 3.486536 10.576440 7.732685 48 H 6.074307 6.860925 4.184704 11.331230 6.938521 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346465 1.553549 0.000000 14 C 4.760469 2.549202 1.563818 0.000000 15 C 5.839379 3.921312 2.560313 1.535518 0.000000 16 C 5.443266 2.968099 2.521188 1.506491 2.487514 17 C 7.221051 4.774983 4.810126 3.917144 4.683915 18 C 6.669092 4.355402 4.256067 3.668843 4.359585 19 C 10.331708 8.891790 8.888462 8.909163 9.276981 20 C 7.373608 5.318896 5.260984 4.931324 5.495011 21 C 8.342012 6.338717 6.491643 6.137467 6.787027 22 C 9.213076 7.410267 7.553641 7.333921 7.902474 23 C 9.216886 7.603633 7.587289 7.527946 7.942439 24 C 8.350119 6.780041 6.569396 6.589088 6.879164 25 C 7.385802 5.594919 5.321916 5.229743 5.568070 26 C 3.218345 2.512437 1.526215 2.538111 3.003431 27 C 3.606804 3.567883 2.533197 3.629263 3.682263 28 C 4.238030 4.702636 3.806462 4.778934 4.684809 29 C 4.539293 5.064506 4.351074 5.133821 5.125914 30 C 4.231244 4.383468 3.849078 4.427622 4.658541 31 C 3.574312 3.107888 2.562985 3.125107 3.624822 32 H 3.132001 4.461950 5.200792 6.636759 7.616036 33 H 1.080475 2.854690 3.539700 4.812785 5.838523 34 H 4.377364 2.655992 1.924536 2.487244 3.074883 35 H 4.871920 2.749846 2.166450 1.092095 2.154448 36 H 8.144904 5.732952 5.869139 4.953809 5.683834 37 H 8.579850 6.488052 6.780943 6.303452 7.067006 38 H 10.040571 8.262502 8.509977 8.263266 8.882848 39 H 8.604008 7.243312 6.914102 7.064309 7.216202 40 H 6.853686 5.129635 4.619152 4.608368 4.789418 41 H 3.914848 3.808121 2.725530 3.871169 3.833133 42 H 5.362748 6.109093 5.433930 6.185454 6.093737 43 H 4.885506 5.066537 4.698368 5.102214 5.371540 44 H 2.733054 1.090352 2.190391 2.807517 4.226517 45 H 3.308901 1.090306 2.180508 2.762177 4.198940 46 H 6.024464 4.220771 2.782016 2.169587 1.092042 47 H 6.795263 4.715258 3.510879 2.171454 1.092338 48 H 5.800452 4.242324 2.824927 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734817 6.613607 5.702110 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716916 3.034756 2.503541 3.719555 1.400270 22 C 5.972903 4.411617 3.775452 2.453541 2.420887 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939372 3.764810 2.453730 2.421042 25 C 4.155921 3.756644 2.486862 3.720023 1.399888 26 C 3.866646 6.243118 5.748418 10.258324 6.749356 27 C 4.882137 7.240732 6.554650 10.497515 7.363625 28 C 6.137805 8.534630 7.908691 11.833279 8.745128 29 C 6.585769 8.991479 8.551215 12.879034 9.539000 30 C 5.874271 8.214345 7.955360 12.693641 9.079831 31 C 4.527895 6.848532 6.598286 11.451036 7.747309 32 H 6.813591 8.023878 7.121844 8.900231 7.202448 33 H 5.697551 7.608586 7.193674 11.236381 8.050518 34 H 2.451993 4.194238 3.174505 7.071605 3.771577 35 H 2.120067 4.267419 4.329162 9.789925 5.699102 36 H 3.489657 1.079783 2.208824 6.611451 2.940125 37 H 4.822882 2.753570 2.729252 4.584710 2.161174 38 H 6.859453 5.077065 4.648566 2.675475 3.403656 39 H 6.179952 5.875689 4.633374 2.675762 3.404001 40 H 3.778790 4.023060 2.686562 4.593497 2.150984 41 H 4.904002 7.143179 6.283061 9.739440 6.904957 42 H 7.650942 10.059281 9.629043 13.897639 10.610879 43 H 6.517931 8.773568 8.655017 13.585544 9.854573 44 H 3.355902 5.095302 4.951002 9.787788 6.059353 45 H 2.579887 3.931286 3.509417 8.029913 4.423662 46 H 2.771803 4.805589 4.202195 8.590275 5.102649 47 H 2.697380 4.500998 4.416686 9.468530 5.611694 48 H 3.440366 5.716443 5.412408 10.249469 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042167 8.997685 7.904396 6.702304 27 C 8.678481 9.580636 9.336996 8.131195 7.056148 28 C 10.061679 10.963914 10.697451 9.471480 8.420873 29 C 10.818123 11.820050 11.680434 10.509902 9.377783 30 C 10.293786 11.396284 11.419273 10.342838 9.121059 31 C 8.937347 10.064302 10.147515 9.121742 7.867534 32 H 7.961002 8.394940 8.119191 7.370136 6.881533 33 H 9.047373 10.006047 10.068906 9.184575 8.136913 34 H 5.091055 5.977835 5.817866 4.708871 3.526318 35 H 6.793408 8.061475 8.385650 7.534652 6.162431 36 H 2.942686 4.262048 5.272453 5.281616 4.281386 37 H 1.084389 2.133380 3.385674 3.873481 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238486 9.025707 8.650138 7.391599 6.418400 42 H 11.896111 12.886883 12.719246 11.529058 10.418878 43 H 11.021556 12.176228 12.282552 11.252432 9.997904 44 H 6.996627 8.149002 8.469379 7.717591 6.493428 45 H 5.341909 6.429270 6.724740 6.024478 4.851845 46 H 6.461401 7.448563 7.318909 6.159271 4.927783 47 H 6.817032 7.974649 8.117529 7.145074 5.828675 48 H 7.844018 8.946145 8.937909 7.824522 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394091 1.384320 32 H 5.558352 5.490932 6.267601 7.034711 7.088488 33 H 3.050979 3.546324 3.921063 3.901334 3.445857 34 H 3.196723 3.609193 4.993513 5.876996 5.634874 35 H 2.758594 4.040298 4.998833 5.055952 4.099700 36 H 7.296779 8.315934 9.604808 10.031308 9.209705 37 H 8.304481 9.118015 10.486863 11.128952 10.480282 38 H 10.013485 10.596774 11.980943 12.806962 12.337479 39 H 8.131373 8.173713 9.460904 10.592104 10.566678 40 H 5.897926 6.136974 7.479940 8.485714 8.319995 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404928 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753125 3.993509 4.929154 4.988484 4.059693 45 H 3.461372 4.469049 5.689996 6.121748 5.431177 46 H 3.332398 3.678396 4.770489 5.475870 5.248013 47 H 4.010066 4.742936 5.666552 5.989668 5.425144 48 H 2.668693 3.205915 3.956548 4.270631 3.875162 31 32 33 34 35 31 C 0.000000 32 H 6.397938 0.000000 33 H 2.983396 4.162814 0.000000 34 H 4.434691 5.028125 4.942265 0.000000 35 H 2.824047 7.125562 4.716783 3.490229 0.000000 36 H 7.846223 8.838187 8.537192 5.234513 5.212480 37 H 9.101645 8.418671 9.218594 5.621523 6.806366 38 H 10.990843 9.141501 10.837558 6.998548 8.928211 39 H 9.422090 7.417976 9.465184 4.995652 8.072100 40 H 7.124510 6.528315 7.565122 2.751903 5.623883 41 H 3.367036 5.153563 4.130059 3.169732 4.522758 42 H 3.386796 7.792840 4.663305 6.930432 6.063212 43 H 2.135623 7.880917 3.960674 6.556433 4.572414 44 H 2.822181 5.161156 2.695143 3.633989 2.562066 45 H 4.114050 4.606104 3.796246 2.540244 3.070566 46 H 4.258789 7.390708 6.181432 2.647033 3.061419 47 H 4.432386 8.586987 6.758011 3.887960 2.512300 48 H 3.076401 7.832991 5.641089 3.742166 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726906 2.457290 0.000000 39 H 6.291957 4.957422 4.303630 0.000000 40 H 4.747573 4.298184 4.956597 2.472028 0.000000 41 H 8.218914 8.789516 10.064155 7.331638 5.454536 42 H 11.095231 12.212019 13.878308 11.570477 9.507098 43 H 9.719899 11.124375 13.085671 11.528647 9.238335 44 H 5.985347 6.999998 8.945133 8.242344 6.076047 45 H 4.836760 5.447669 7.241217 6.599011 4.561702 46 H 5.816445 6.898900 8.475476 6.380505 4.040462 47 H 5.392968 7.007424 8.908431 7.556061 5.157865 48 H 6.714265 8.125774 9.936624 8.085497 5.700034 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476352 5.985452 4.539450 0.000000 45 H 4.538405 7.176920 6.087826 1.771894 0.000000 46 H 3.518048 6.435697 6.082407 4.762039 4.411707 47 H 4.911847 6.909065 6.005512 4.906301 4.853282 48 H 3.563999 5.171818 4.573275 4.423885 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665238952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240671507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000021 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3657 3587. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000001989 0.000001376 2 9 0.000000442 0.000001839 0.000001399 3 9 -0.000001990 -0.000000482 -0.000000581 4 8 -0.000000774 -0.000000188 0.000000065 5 7 0.000002043 -0.000000482 0.000000030 6 7 0.000001586 -0.000001664 -0.000000327 7 7 0.000001979 -0.000000948 -0.000000334 8 7 -0.000000275 0.000000538 -0.000000278 9 7 -0.000000487 -0.000002948 -0.000002020 10 6 0.000001615 -0.000002239 -0.000000869 11 6 0.000001906 -0.000000176 -0.000000328 12 6 0.000001702 0.000000150 0.000000378 13 6 0.000000297 0.000000591 0.000000419 14 6 -0.000001023 0.000000883 0.000001091 15 6 -0.000001650 0.000000924 0.000000683 16 6 -0.000000254 0.000001215 0.000000602 17 6 0.000000073 0.000001441 0.000000512 18 6 0.000000118 0.000000312 0.000000159 19 6 0.000000155 -0.000002534 -0.000001638 20 6 -0.000000163 -0.000000157 -0.000000168 21 6 0.000000653 -0.000000659 0.000000108 22 6 0.000000232 -0.000000750 -0.000000778 23 6 0.000000333 -0.000001887 -0.000000865 24 6 -0.000000763 -0.000001572 -0.000001408 25 6 -0.000000018 -0.000001014 -0.000000672 26 6 -0.000000286 0.000001011 0.000000436 27 6 -0.000000504 0.000000134 -0.000000580 28 6 -0.000000822 -0.000000279 -0.000000212 29 6 -0.000000947 0.000000666 0.000000570 30 6 -0.000000283 0.000001324 0.000000368 31 6 -0.000000193 0.000001337 0.000000886 32 1 0.000002243 -0.000002542 -0.000001116 33 1 0.000001829 -0.000000111 0.000000441 34 1 0.000000009 -0.000000464 -0.000000104 35 1 -0.000000278 0.000001761 0.000001184 36 1 0.000000194 0.000001457 0.000001186 37 1 0.000000886 0.000000190 0.000000414 38 1 0.000000791 -0.000001074 -0.000000516 39 1 -0.000001082 -0.000002195 -0.000001683 40 1 -0.000001015 -0.000000982 -0.000000864 41 1 -0.000001181 -0.000000470 -0.000000692 42 1 -0.000001010 0.000000681 0.000000167 43 1 -0.000000142 0.000001822 0.000001154 44 1 0.000001201 0.000000898 0.000000709 45 1 0.000001099 0.000000220 0.000000479 46 1 -0.000002340 0.000000943 -0.000000026 47 1 -0.000002087 0.000001913 0.000000770 48 1 -0.000001943 0.000001582 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002948 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000222 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.46D-11 DEPred=-7.61D-11 R=-1.91D-01 Trust test=-1.91D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00020 0.00197 0.00358 0.00441 0.00602 Eigenvalues --- 0.00704 0.00784 0.01031 0.01233 0.01508 Eigenvalues --- 0.01619 0.01758 0.01827 0.01876 0.01934 Eigenvalues --- 0.02062 0.02135 0.02142 0.02155 0.02160 Eigenvalues --- 0.02184 0.02202 0.02223 0.02233 0.02254 Eigenvalues --- 0.02293 0.02335 0.02405 0.02426 0.02694 Eigenvalues --- 0.02971 0.03189 0.03505 0.04209 0.04429 Eigenvalues --- 0.04936 0.05010 0.05091 0.05424 0.05522 Eigenvalues --- 0.05740 0.05991 0.06034 0.06462 0.07151 Eigenvalues --- 0.07843 0.08144 0.08942 0.09073 0.11167 Eigenvalues --- 0.12241 0.12689 0.13927 0.14311 0.14724 Eigenvalues --- 0.14951 0.15651 0.15742 0.15858 0.15943 Eigenvalues --- 0.15978 0.16009 0.16044 0.16773 0.18036 Eigenvalues --- 0.18645 0.19065 0.19540 0.20156 0.21211 Eigenvalues --- 0.21527 0.21991 0.22151 0.22427 0.22827 Eigenvalues --- 0.23072 0.23268 0.23644 0.24038 0.24879 Eigenvalues --- 0.25115 0.25198 0.25659 0.26317 0.26628 Eigenvalues --- 0.27971 0.28495 0.29090 0.30015 0.31981 Eigenvalues --- 0.32281 0.33189 0.33420 0.33932 0.34437 Eigenvalues --- 0.34603 0.34757 0.34938 0.35091 0.35352 Eigenvalues --- 0.35509 0.35538 0.35567 0.35642 0.35650 Eigenvalues --- 0.35739 0.35991 0.36043 0.36539 0.37255 Eigenvalues --- 0.37702 0.38478 0.39627 0.41111 0.42042 Eigenvalues --- 0.42678 0.43052 0.43231 0.44167 0.44852 Eigenvalues --- 0.45435 0.45917 0.46222 0.47325 0.47885 Eigenvalues --- 0.48302 0.48420 0.49392 0.49923 0.51035 Eigenvalues --- 0.51831 0.52583 0.53240 0.54705 0.59661 Eigenvalues --- 0.61581 0.65654 1.28199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-2.84192490D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.01810 0.19536 0.05920 0.75250 0.01105 Iteration 1 RMS(Cart)= 0.00005849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55973 R4 2.54167 0.00000 0.00000 0.00000 -0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00001 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00002 0.00002 1.86043 A3 1.91279 0.00000 0.00000 -0.00001 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00001 0.00001 2.11322 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00001 2.00887 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 -0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00001 0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91496 A25 1.90813 0.00000 0.00000 -0.00001 -0.00002 1.90811 A26 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 -0.00001 -0.00001 1.92660 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91482 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92522 A35 1.92880 0.00000 0.00000 -0.00001 -0.00001 1.92878 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89863 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15175 0.00000 0.00000 -0.00001 -0.00001 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 -0.00001 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11823 0.00000 0.00000 0.00000 0.00001 2.11824 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08329 A81 2.08373 0.00000 0.00000 -0.00001 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14769 A84 3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14153 A85 3.14181 0.00000 0.00000 0.00002 0.00002 3.14184 D1 0.00028 0.00000 0.00000 0.00000 0.00001 0.00029 D2 3.12757 0.00000 0.00000 -0.00002 -0.00002 3.12755 D3 0.00805 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11317 0.00000 0.00000 0.00001 0.00001 -3.11316 D5 1.26609 0.00000 0.00000 -0.00001 -0.00001 1.26608 D6 -0.84722 0.00000 0.00000 -0.00002 -0.00003 -0.84725 D7 -2.94835 0.00000 -0.00001 -0.00002 -0.00002 -2.94837 D8 0.00503 0.00000 0.00000 -0.00003 -0.00003 0.00500 D9 3.08676 0.00000 0.00000 0.00002 0.00002 3.08678 D10 -0.00601 0.00000 0.00000 0.00001 0.00001 -0.00600 D11 -3.13995 0.00000 0.00000 -0.00001 -0.00001 -3.13996 D12 -3.08141 0.00000 0.00000 -0.00005 -0.00005 -3.08146 D13 0.06783 0.00000 0.00000 -0.00006 -0.00007 0.06777 D14 -1.58159 0.00000 0.00000 -0.00001 -0.00001 -1.58160 D15 2.56001 0.00000 0.00001 -0.00001 0.00000 2.56000 D16 0.51638 0.00000 0.00001 -0.00001 0.00000 0.51638 D17 1.48719 0.00000 0.00001 0.00005 0.00005 1.48724 D18 -0.65440 0.00000 0.00001 0.00005 0.00006 -0.65434 D19 -2.69803 0.00000 0.00001 0.00005 0.00006 -2.69797 D20 -0.00261 0.00000 0.00000 0.00004 0.00004 -0.00257 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00081 0.00000 0.00000 -0.00004 -0.00004 -0.00085 D23 -3.13529 0.00000 0.00000 -0.00001 -0.00001 -3.13530 D24 0.00405 0.00000 0.00000 0.00002 0.00001 0.00406 D25 3.13763 0.00000 0.00000 0.00003 0.00003 3.13767 D26 -0.00855 0.00000 0.00000 -0.00001 -0.00001 -0.00857 D27 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D28 0.01517 0.00000 0.00001 0.00001 0.00002 0.01519 D29 -3.13626 0.00000 0.00001 0.00001 0.00002 -3.13624 D30 0.95377 0.00000 0.00000 0.00003 0.00003 0.95380 D31 3.07582 0.00000 0.00000 0.00004 0.00004 3.07586 D32 -1.09103 0.00000 0.00000 0.00003 0.00002 -1.09101 D33 3.07767 0.00000 -0.00001 0.00003 0.00003 3.07770 D34 -1.08346 0.00000 0.00000 0.00004 0.00004 -1.08343 D35 1.03287 0.00000 -0.00001 0.00003 0.00002 1.03289 D36 -1.11038 0.00000 -0.00001 0.00003 0.00002 -1.11036 D37 1.01167 0.00000 -0.00001 0.00004 0.00003 1.01170 D38 3.12800 0.00000 -0.00001 0.00003 0.00002 3.12802 D39 -1.04274 0.00000 0.00000 0.00004 0.00004 -1.04270 D40 1.08905 0.00000 0.00000 0.00004 0.00004 1.08910 D41 -3.13099 0.00000 0.00000 0.00005 0.00004 -3.13094 D42 3.12802 0.00000 0.00000 0.00004 0.00003 3.12805 D43 -1.02337 0.00000 0.00000 0.00003 0.00003 -1.02333 D44 1.03978 0.00000 0.00000 0.00004 0.00003 1.03981 D45 1.02343 0.00000 0.00000 0.00005 0.00005 1.02348 D46 -3.12796 0.00000 0.00000 0.00005 0.00005 -3.12791 D47 -1.06481 0.00000 0.00000 0.00005 0.00005 -1.06476 D48 -0.02861 0.00000 0.00000 0.00003 0.00003 -0.02858 D49 -3.13841 0.00000 0.00000 0.00003 0.00002 -3.13839 D50 2.04359 0.00000 0.00000 0.00003 0.00003 2.04361 D51 -1.06621 0.00000 -0.00001 0.00002 0.00002 -1.06619 D52 -2.13094 0.00000 0.00000 0.00003 0.00003 -2.13091 D53 1.04245 0.00000 -0.00001 0.00003 0.00002 1.04247 D54 1.00723 0.00000 0.00002 -0.00001 0.00001 1.00724 D55 3.10364 0.00000 0.00002 0.00000 0.00002 3.10366 D56 -1.08913 0.00000 0.00002 0.00000 0.00002 -1.08912 D57 -1.13137 0.00000 0.00002 0.00000 0.00002 -1.13135 D58 0.96505 0.00000 0.00002 0.00001 0.00003 0.96507 D59 3.05546 0.00000 0.00002 0.00000 0.00003 3.05548 D60 3.08520 0.00000 0.00002 0.00000 0.00002 3.08522 D61 -1.10158 0.00000 0.00002 0.00001 0.00003 -1.10154 D62 0.98884 0.00000 0.00002 0.00001 0.00003 0.98887 D63 2.36971 0.00000 0.00000 -0.00003 -0.00003 2.36968 D64 -0.78755 0.00000 -0.00001 -0.00005 -0.00006 -0.78761 D65 -1.76449 0.00000 0.00000 -0.00003 -0.00003 -1.76452 D66 1.36144 0.00000 0.00000 -0.00006 -0.00006 1.36138 D67 0.30967 0.00000 0.00000 -0.00004 -0.00004 0.30963 D68 -2.84758 0.00000 0.00000 -0.00007 -0.00007 -2.84766 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13762 0.00000 -0.00001 -0.00001 -0.00002 3.13760 D71 3.10451 0.00000 0.00000 -0.00001 -0.00002 3.10449 D72 -0.02640 0.00000 -0.00001 -0.00001 -0.00002 -0.02642 D73 2.83188 0.00000 0.00000 0.00005 0.00005 2.83194 D74 -0.30746 0.00000 0.00000 0.00007 0.00007 -0.30739 D75 -0.32088 0.00000 0.00000 0.00005 0.00006 -0.32082 D76 2.82296 0.00000 0.00001 0.00007 0.00008 2.82304 D77 3.13268 0.00000 0.00000 0.00002 0.00002 3.13271 D78 -0.02738 0.00000 0.00000 0.00001 0.00001 -0.02737 D79 -0.01115 0.00000 0.00000 0.00000 0.00000 -0.01114 D80 3.11197 0.00000 0.00000 -0.00001 -0.00001 3.11196 D81 -3.13633 0.00000 0.00000 -0.00001 -0.00001 -3.13634 D82 -0.00131 0.00000 0.00000 -0.00002 -0.00002 -0.00133 D83 0.00747 0.00000 0.00000 0.00000 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11609 0.00000 0.00000 0.00000 0.00001 -3.11608 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 -0.00002 -0.00002 3.13788 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 -0.00001 -0.00001 0.00592 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D93 -3.14150 0.00000 0.00000 0.00002 0.00002 -3.14148 D94 0.00330 0.00000 0.00000 0.00001 0.00001 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00001 -0.00395 D96 3.14084 0.00000 0.00000 -0.00001 -0.00001 3.14083 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13501 0.00000 0.00000 -0.00001 -0.00001 -3.13501 D99 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10971 0.00000 -0.00001 0.00002 0.00001 -3.10970 D102 0.02732 0.00000 0.00000 0.00002 0.00001 0.02734 D103 0.00179 0.00000 -0.00001 0.00003 0.00002 0.00182 D104 3.13883 0.00000 0.00000 0.00002 0.00002 3.13885 D105 -0.02205 0.00000 0.00000 -0.00001 0.00000 -0.02205 D106 3.10881 0.00000 0.00001 -0.00003 -0.00002 3.10879 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00001 -0.00004 -0.00003 -0.00197 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D114 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 -0.00001 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14115 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00002 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00002 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-9.213448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927932 6.677688 2 9 0 -2.006158 10.812542 2.835595 3 9 0 2.413118 9.468321 0.000803 4 8 0 1.073045 8.393351 4.472307 5 7 0 1.116898 11.170550 5.083945 6 7 0 2.152698 10.907541 5.912720 7 7 0 2.697528 12.553337 4.460946 8 7 0 -0.511506 7.358067 6.486380 9 7 0 3.789974 4.281247 11.978049 10 6 0 3.071345 11.761279 5.500646 11 6 0 1.461841 12.147077 4.227178 12 6 0 -0.104859 10.396287 5.145681 13 6 0 -0.064340 9.169051 4.193963 14 6 0 -1.365198 8.319682 4.372520 15 6 0 -1.373976 7.104525 3.433836 16 6 0 -1.499544 7.859483 5.800695 17 6 0 -2.209304 7.235601 8.040799 18 6 0 -0.891039 7.006875 7.765462 19 6 0 2.997871 4.743577 11.268017 20 6 0 0.109558 6.428504 8.681393 21 6 0 -0.108454 6.397891 10.064249 22 6 0 0.832801 5.842942 10.916284 23 6 0 2.017433 5.315499 10.389365 24 6 0 2.251137 5.348253 9.010243 25 6 0 1.300405 5.902040 8.167189 26 6 0 0.063029 9.652197 2.751850 27 6 0 1.188596 9.324907 1.997834 28 6 0 1.314160 9.798926 0.702229 29 6 0 0.354135 10.599602 0.106144 30 6 0 -0.774459 10.932232 0.846972 31 6 0 -0.898437 10.457641 2.141473 32 1 0 4.042993 11.818931 5.970552 33 1 0 0.791045 12.526686 3.469979 34 1 0 0.903543 7.945411 5.320812 35 1 0 -2.219666 8.957403 4.136164 36 1 0 -2.757852 7.022015 8.946011 37 1 0 -1.011589 6.824960 10.485978 38 1 0 0.658217 5.824735 11.985833 39 1 0 3.169758 4.939687 8.604995 40 1 0 1.475134 5.923667 7.098020 41 1 0 1.961646 8.704630 2.430947 42 1 0 0.486793 10.952961 -0.909128 43 1 0 -1.557576 11.555593 0.432405 44 1 0 -0.946541 11.044956 4.901413 45 1 0 -0.209689 10.061705 6.178073 46 1 0 -0.495068 6.482238 3.615036 47 1 0 -2.270813 6.503503 3.600141 48 1 0 -1.365094 7.426969 2.390275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904724 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648899 4.244150 4.790168 0.000000 5 N 5.472208 3.864807 5.515080 2.844092 0.000000 6 N 5.995037 5.174342 6.090151 3.092183 1.352377 7 N 7.660896 5.272266 5.430570 4.465933 2.190574 8 N 2.553170 5.243626 7.420870 2.763893 4.376477 9 N 9.348773 12.642682 13.124629 8.979268 10.106260 10 C 7.270151 5.812369 5.994930 4.048904 2.083857 11 C 6.606885 3.967934 5.093418 3.781760 1.344113 12 C 4.096416 3.020713 5.802681 2.419224 1.447752 13 C 4.035561 2.883901 4.879544 1.404575 2.488652 14 C 2.848981 2.997886 5.891261 2.441396 3.846346 15 C 3.717728 3.808797 5.631637 2.954219 5.045778 16 C 1.733183 4.215333 7.178861 2.944121 4.280498 17 C 1.717970 6.319013 9.539044 4.984810 5.940575 18 C 2.539574 6.326941 8.790114 4.077353 5.344018 19 C 8.191497 11.531625 12.231732 7.950313 9.115195 20 C 3.986024 7.607194 9.481536 4.743979 6.036833 21 C 4.704240 8.680084 10.819372 6.053727 7.005939 22 C 6.078560 9.902229 11.609845 6.934489 7.904447 23 C 6.760534 10.171833 11.194852 6.736216 7.952361 24 C 6.292498 9.279510 9.908139 5.590473 7.113470 25 C 4.975475 7.966949 8.980332 4.462115 6.107148 26 C 5.265360 2.373805 3.622843 2.358983 2.975686 27 C 6.429425 3.622342 2.346946 2.646538 3.596612 28 C 7.599837 4.074700 1.344993 4.030789 4.595617 29 C 7.843831 3.614725 2.351660 4.944467 5.068165 30 C 6.924201 2.342228 3.608280 4.796065 4.646071 31 C 5.600310 1.354551 4.065417 3.685217 3.637026 32 H 8.071169 6.887162 6.619650 4.774927 3.125460 33 H 6.764334 3.341419 4.901010 4.262470 2.133114 34 H 4.125981 4.781538 5.735902 0.974342 3.240856 35 H 2.849044 2.275655 6.230966 3.357542 4.114482 36 H 2.453818 7.229821 10.617914 6.047343 6.865827 37 H 4.432294 8.684374 11.342614 6.555135 7.252350 38 H 6.777207 10.756578 12.648966 7.951286 8.742092 39 H 7.114951 9.724531 9.752597 5.779542 7.445513 40 H 4.914989 7.361301 7.988422 3.627035 5.631572 41 H 6.571578 4.511154 2.587016 2.248035 3.719242 42 H 8.877999 4.500830 2.596701 5.987916 6.030034 43 H 7.363671 2.555127 4.506595 5.765479 5.379395 44 H 4.130206 2.333325 6.147281 3.360635 2.075301 45 H 3.542441 3.868231 6.737202 2.708957 2.046090 46 H 4.208212 4.652146 5.516967 2.616533 5.170725 47 H 3.467234 4.384335 6.609432 3.938729 5.954796 48 H 4.613310 3.474390 4.914427 3.348623 5.237418 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.475024 6.433592 0.000000 9 N 9.131082 11.230661 7.624171 0.000000 10 C 1.320070 1.359437 5.761664 9.920890 0.000000 11 C 2.203358 1.321596 5.650903 11.285720 2.088316 12 C 2.438502 3.602096 3.345686 9.962162 3.475266 13 C 3.300263 4.376366 2.955468 9.966862 4.273123 14 C 4.630856 5.868338 2.474246 10.036374 5.727143 15 C 5.748498 6.879073 3.182163 10.375011 6.761504 16 C 4.758370 6.437593 1.302996 8.884957 6.017231 17 C 6.085962 8.072835 2.305154 7.760250 7.404012 18 C 5.283198 7.386533 1.379649 6.861983 6.590465 19 C 8.209018 10.364302 6.481925 1.159879 9.083838 20 C 5.648162 7.875489 2.463309 5.387403 6.879521 21 C 6.533371 8.784079 3.726330 4.831206 7.726805 22 C 7.240714 9.496209 4.871018 3.508719 8.328681 23 C 7.164466 9.380563 5.079459 2.595283 8.158332 24 C 6.364749 8.532796 4.247522 3.509186 7.356420 25 C 5.555544 7.741313 2.868477 4.831933 6.676628 26 C 3.991705 4.275302 4.420389 11.307518 4.588471 27 C 4.331346 4.332038 5.187085 11.480869 4.663726 28 C 5.392716 4.860909 6.538138 12.795254 5.473877 29 C 6.086542 5.317224 7.208626 13.880516 6.150884 30 C 5.850698 5.267208 6.681820 13.746655 6.093784 31 C 4.871770 4.764751 5.351195 12.525464 5.361220 32 H 2.099331 2.151404 6.396003 9.642133 1.080850 33 H 3.231519 2.148814 6.124536 12.221624 3.147891 34 H 3.268786 5.019037 1.925068 8.128738 4.392329 35 H 5.106540 6.100410 3.316504 10.930570 6.141524 36 H 6.957849 8.970646 3.347952 7.718748 8.265028 37 H 6.898904 9.103453 4.065843 5.634869 8.117336 38 H 8.059224 10.298388 5.827808 3.491463 9.117203 39 H 6.625559 8.681232 4.887617 3.492235 7.495384 40 H 5.167497 7.238848 2.525539 5.645415 6.259170 41 H 4.124569 4.413044 4.937231 10.679713 4.471866 42 H 7.022458 6.023807 8.283320 14.882946 6.958339 43 H 6.649809 5.943950 7.440705 14.656544 6.867042 44 H 3.262960 3.968432 4.036648 10.874792 4.124997 45 H 2.523237 4.196268 2.737846 9.113216 3.756680 46 H 5.645647 6.911329 3.001993 9.651214 6.644028 47 H 6.656653 7.875651 3.486519 10.576431 7.732708 48 H 6.074279 6.860920 4.184666 11.331182 6.938490 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346486 1.553550 0.000000 14 C 4.760486 2.549220 1.563823 0.000000 15 C 5.839398 3.921322 2.560314 1.535517 0.000000 16 C 5.443273 2.968091 2.521184 1.506491 2.487519 17 C 7.221053 4.774969 4.810119 3.917143 4.683915 18 C 6.669121 4.355392 4.256059 3.668833 4.359558 19 C 10.331729 8.891741 8.888430 8.909140 9.276935 20 C 7.373654 5.318884 5.260975 4.931312 5.494974 21 C 8.342084 6.338729 6.491651 6.137463 6.786992 22 C 9.213140 7.410263 7.553638 7.333913 7.902435 23 C 9.216924 7.603600 7.587268 7.527929 7.942396 24 C 8.350133 6.779986 6.569360 6.589063 6.879118 25 C 7.385813 5.594866 5.321880 5.229717 5.568027 26 C 3.218337 2.512426 1.526219 2.538110 3.003451 27 C 3.606838 3.567888 2.533204 3.629253 3.682251 28 C 4.238028 4.702629 3.806469 4.778929 4.684821 29 C 4.539230 5.064479 4.351076 5.133820 5.125960 30 C 4.231155 4.383435 3.849081 4.427627 4.658607 31 C 3.574250 3.107861 2.562986 3.125110 3.624876 32 H 3.131993 4.461951 5.200800 6.636790 7.616043 33 H 1.080472 2.854685 3.539711 4.812780 5.838532 34 H 4.377411 2.656001 1.924547 2.487272 3.074876 35 H 4.871939 2.749894 2.166464 1.092093 2.154440 36 H 8.144903 5.732938 5.869133 4.953810 5.683836 37 H 8.579940 6.488090 6.780966 6.303460 7.066979 38 H 10.040645 8.262508 8.509981 8.263262 8.882811 39 H 8.603995 7.243234 6.914051 7.064278 7.216158 40 H 6.853666 5.129554 4.619095 4.608332 4.789374 41 H 3.914932 3.808140 2.725533 3.871148 3.833080 42 H 5.362674 6.109063 5.433932 6.185454 6.093788 43 H 4.885389 5.066493 4.698367 5.102219 5.371620 44 H 2.733050 1.090352 2.190385 2.807512 4.226521 45 H 3.308894 1.090306 2.180516 2.762221 4.198965 46 H 6.024501 4.220772 2.782022 2.169588 1.092042 47 H 6.795278 4.715275 3.510882 2.171455 1.092338 48 H 5.800448 4.242323 2.824907 2.173990 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226550 1.365998 0.000000 19 C 7.734806 6.613607 5.702107 0.000000 20 C 3.596572 2.537497 1.474665 4.227523 0.000000 21 C 4.716913 3.034746 2.503542 3.719552 1.400270 22 C 5.972898 4.411612 3.775453 2.453538 2.420888 23 C 6.316397 5.202678 4.266711 1.435404 2.792120 24 C 5.538509 4.939377 3.764808 2.453729 2.421042 25 C 4.155910 3.756650 2.486860 3.720022 1.399888 26 C 3.866642 6.243109 5.748415 10.258311 6.749358 27 C 4.882143 7.240742 6.554668 10.497540 7.363656 28 C 6.137811 8.534637 7.908710 11.833313 8.745162 29 C 6.585765 8.991467 8.551216 12.879045 9.539013 30 C 5.874258 8.214317 7.955345 12.693625 9.079824 31 C 4.527876 6.848501 6.598264 11.451007 7.747293 32 H 6.813649 8.023968 7.121956 8.900340 7.202588 33 H 5.697528 7.608553 7.193671 11.236381 8.050533 34 H 2.452040 4.194279 3.174537 7.071577 3.771594 35 H 2.120063 4.267421 4.329158 9.789911 5.699098 36 H 3.489656 1.079783 2.208827 6.611455 2.940122 37 H 4.822885 2.753553 2.729256 4.584704 2.161175 38 H 6.859451 5.077058 4.648568 2.675470 3.403658 39 H 6.179942 5.875700 4.633373 2.675760 3.404003 40 H 3.778775 4.023069 2.686557 4.593497 2.150982 41 H 4.904010 7.143201 6.283091 9.739483 6.905002 42 H 7.650939 10.059269 9.629046 13.897655 10.610895 43 H 6.517909 8.773524 8.654988 13.585512 9.854551 44 H 3.355855 5.095244 4.950956 9.787718 6.059309 45 H 2.579907 3.931294 3.509420 8.029848 4.423650 46 H 2.771801 4.805573 4.202150 8.590209 5.102591 47 H 2.697402 4.501021 4.416679 9.468511 5.611677 48 H 3.440364 5.716443 5.412378 10.249408 6.538325 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789326 2.426806 1.399166 0.000000 25 C 2.414454 2.789205 2.407535 1.386114 0.000000 26 C 8.005691 9.042176 8.997681 7.904381 6.702289 27 C 8.678525 9.580679 9.337029 8.131215 7.056164 28 C 10.061723 10.963960 10.697490 9.471511 8.420898 29 C 10.818143 11.820070 11.680451 10.509913 9.377791 30 C 10.293785 11.396280 11.419265 10.342826 9.121045 31 C 8.937339 10.064290 10.147494 9.121714 7.867507 32 H 7.961190 8.395121 8.119325 7.370221 6.881614 33 H 9.047410 10.006080 10.068920 9.184569 8.136901 34 H 5.091085 5.977849 5.817853 4.708837 3.526291 35 H 6.793416 8.061479 8.385642 7.534633 6.162411 36 H 2.942668 4.262039 5.272457 5.281626 4.281396 37 H 1.084388 2.133377 3.385672 3.873479 3.402041 38 H 2.146807 1.083857 2.157661 3.408602 3.873038 39 H 3.873300 3.408709 2.157096 1.083982 2.147621 40 H 3.395754 3.872757 3.390709 2.142401 1.083568 41 H 8.238547 9.025768 8.650187 7.391632 6.418429 42 H 11.896133 12.886907 12.719267 11.529076 10.418891 43 H 11.021536 12.176206 12.282528 11.252407 9.997880 44 H 6.996605 8.148968 8.469323 7.717517 6.493354 45 H 5.341923 6.429260 6.724694 6.024407 4.851781 46 H 6.461341 7.448500 7.318843 6.159207 4.927723 47 H 6.817011 7.974629 8.117510 7.145057 5.828661 48 H 7.843979 8.946100 8.937853 7.824459 6.542402 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405785 1.385299 0.000000 29 C 2.825257 2.428923 1.384936 0.000000 30 C 2.443038 2.785959 2.380686 1.390394 0.000000 31 C 1.394890 2.378955 2.720462 2.394087 1.384319 32 H 5.558318 5.490922 6.267549 7.034609 7.088382 33 H 3.050968 3.546357 3.921066 3.901273 3.445759 34 H 3.196740 3.609217 4.993539 5.877018 5.634894 35 H 2.758579 4.040268 4.998799 5.055920 4.099677 36 H 7.296770 8.315944 9.604814 10.031293 9.209673 37 H 8.304506 9.118067 10.486912 11.128976 10.480284 38 H 10.013499 10.596821 11.980992 12.806984 12.337476 39 H 8.131348 8.173722 9.460927 10.592112 10.566663 40 H 5.897895 6.136973 7.479952 8.485714 8.319976 41 H 2.146068 1.081636 2.145969 3.402898 3.867487 42 H 3.908238 3.404925 2.147744 1.083161 2.162192 43 H 3.410147 3.868849 3.377211 2.162176 1.083382 44 H 2.753113 3.993513 4.929148 4.988457 4.059656 45 H 3.461369 4.469057 5.689994 6.121728 5.431153 46 H 3.332447 3.678429 4.770553 5.475962 5.248113 47 H 4.010074 4.742913 5.666546 5.989691 5.425187 48 H 2.668691 3.205857 3.956525 4.270669 3.875243 31 32 33 34 35 31 C 0.000000 32 H 6.397866 0.000000 33 H 2.983324 4.162805 0.000000 34 H 4.434707 5.028168 4.942300 0.000000 35 H 2.824031 7.125603 4.716775 3.490265 0.000000 36 H 7.846189 8.838283 8.537154 5.234552 5.212485 37 H 9.101645 8.418886 9.218646 5.621574 6.806387 38 H 10.990833 9.141701 10.837599 6.998568 8.928221 39 H 9.422056 7.418007 9.465158 4.995594 8.072074 40 H 7.124473 6.528340 7.565086 2.751842 5.623850 41 H 3.367034 5.153609 4.130134 3.169750 4.522724 42 H 3.386793 7.792718 4.663235 6.930454 6.063179 43 H 2.135621 7.880786 3.960542 6.556450 4.572393 44 H 2.822148 5.161157 2.695131 3.633991 2.562095 45 H 4.114034 4.606106 3.796232 2.540252 3.070648 46 H 4.258865 7.390721 6.181463 2.647010 3.061414 47 H 4.432419 8.587012 6.758007 3.887974 2.512283 48 H 3.076467 7.832951 5.641083 3.742130 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726894 2.457289 0.000000 39 H 6.291974 4.957420 4.303628 0.000000 40 H 4.747589 4.298183 4.956597 2.472032 0.000000 41 H 8.218936 8.789586 10.064223 7.331658 5.454542 42 H 11.095216 12.212043 13.878332 11.570492 9.507104 43 H 9.719849 11.124357 13.085647 11.528622 9.238308 44 H 5.985288 6.999999 8.945109 8.242254 6.075952 45 H 4.836768 5.447716 7.241219 6.598915 4.561610 46 H 5.816428 6.898848 8.475413 6.380447 4.040405 47 H 5.392994 7.007406 8.908411 7.556050 5.157857 48 H 6.714270 8.125748 9.936582 8.085431 5.699971 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950463 2.518396 0.000000 44 H 4.476369 5.985423 4.539399 0.000000 45 H 4.538425 7.176896 6.087791 1.771890 0.000000 46 H 3.518031 6.435796 6.082516 4.762037 4.411710 47 H 4.911791 6.909093 6.005570 4.906303 4.853325 48 H 3.563885 5.171863 4.573385 4.423893 4.756491 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318861 0.0729695 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4664689142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240121009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000092 -0.000002 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3639 3465. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000002642 0.000001526 0.000001103 2 9 0.000001709 0.000001736 -0.000000429 3 9 -0.000000141 -0.000000782 -0.000001653 4 8 0.000000907 -0.000001587 0.000000862 5 7 0.000002307 0.000003855 0.000001723 6 7 0.000004264 -0.000002265 -0.000005244 7 7 0.000005744 -0.000005493 -0.000000816 8 7 -0.000000281 0.000004018 -0.000002399 9 7 0.000001754 -0.000003026 -0.000002438 10 6 0.000000601 -0.000000502 0.000005237 11 6 -0.000003213 -0.000002025 -0.000001520 12 6 0.000000975 -0.000001770 0.000000000 13 6 -0.000002588 0.000001875 -0.000001175 14 6 0.000000420 0.000002143 0.000004332 15 6 -0.000001019 0.000001710 0.000000274 16 6 -0.000000492 -0.000002002 -0.000001331 17 6 0.000000400 0.000001808 -0.000000377 18 6 -0.000002755 -0.000001759 0.000004377 19 6 -0.000001872 -0.000004297 0.000001176 20 6 0.000001390 0.000000194 0.000000544 21 6 0.000001020 -0.000000273 0.000000364 22 6 0.000001373 -0.000001495 -0.000002158 23 6 -0.000000622 0.000000414 -0.000002960 24 6 -0.000000512 -0.000000675 -0.000000975 25 6 -0.000000353 -0.000002509 -0.000000303 26 6 -0.000000956 -0.000000959 -0.000000043 27 6 0.000000164 0.000000090 0.000000077 28 6 -0.000002505 -0.000000951 0.000002327 29 6 -0.000000928 0.000000766 -0.000001006 30 6 -0.000000752 0.000000999 0.000001620 31 6 -0.000001073 0.000001937 0.000003635 32 1 0.000002397 -0.000001981 -0.000000955 33 1 0.000000283 0.000001295 -0.000000406 34 1 -0.000002164 0.000001541 -0.000002969 35 1 -0.000000119 0.000003765 0.000000799 36 1 0.000000392 0.000002060 0.000001153 37 1 0.000000463 0.000000176 0.000000370 38 1 0.000000446 -0.000001070 -0.000000070 39 1 -0.000001319 -0.000002519 -0.000002083 40 1 -0.000000704 -0.000001085 -0.000001016 41 1 -0.000000853 -0.000000064 -0.000001000 42 1 -0.000001161 0.000000947 -0.000000019 43 1 0.000000091 0.000001800 0.000000733 44 1 0.000001899 0.000001868 0.000000945 45 1 0.000001286 -0.000000825 0.000000717 46 1 -0.000002172 0.000000613 0.000000037 47 1 -0.000002331 0.000001835 0.000001092 48 1 -0.000002043 0.000000939 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005744 RMS 0.000001912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004196 RMS 0.000000954 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= 9.55D-10 DEPred=-9.21D-11 R=-1.04D+01 Trust test=-1.04D+01 RLast= 3.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00165 0.00208 0.00311 0.00428 0.00554 Eigenvalues --- 0.00751 0.00811 0.00871 0.01291 0.01506 Eigenvalues --- 0.01635 0.01783 0.01820 0.01882 0.02036 Eigenvalues --- 0.02077 0.02134 0.02152 0.02163 0.02180 Eigenvalues --- 0.02196 0.02214 0.02224 0.02241 0.02277 Eigenvalues --- 0.02285 0.02375 0.02422 0.02469 0.02545 Eigenvalues --- 0.02773 0.02912 0.03276 0.03596 0.04411 Eigenvalues --- 0.04872 0.04941 0.05377 0.05423 0.05550 Eigenvalues --- 0.05594 0.05784 0.06511 0.06623 0.07248 Eigenvalues --- 0.08061 0.08202 0.08697 0.09098 0.11287 Eigenvalues --- 0.12564 0.13129 0.14017 0.14219 0.14729 Eigenvalues --- 0.15054 0.15718 0.15732 0.15833 0.15942 Eigenvalues --- 0.15993 0.16040 0.16064 0.16736 0.17579 Eigenvalues --- 0.18407 0.18988 0.19840 0.20709 0.21193 Eigenvalues --- 0.21782 0.21878 0.22183 0.22403 0.22531 Eigenvalues --- 0.23032 0.23165 0.23577 0.24143 0.24802 Eigenvalues --- 0.24956 0.25087 0.25466 0.26641 0.26894 Eigenvalues --- 0.28080 0.28728 0.29026 0.29482 0.31185 Eigenvalues --- 0.32235 0.33281 0.33407 0.34289 0.34428 Eigenvalues --- 0.34653 0.34756 0.34890 0.35120 0.35419 Eigenvalues --- 0.35511 0.35545 0.35576 0.35628 0.35652 Eigenvalues --- 0.35799 0.36012 0.36097 0.36623 0.37358 Eigenvalues --- 0.37685 0.37891 0.39243 0.40581 0.41813 Eigenvalues --- 0.42340 0.42716 0.43066 0.43480 0.44767 Eigenvalues --- 0.45140 0.45887 0.46287 0.47079 0.47649 Eigenvalues --- 0.48228 0.48709 0.49050 0.49725 0.50516 Eigenvalues --- 0.51416 0.52509 0.53204 0.55196 0.60297 Eigenvalues --- 0.61068 0.65314 1.28286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-5.37635587D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02688 0.17658 0.27657 0.11292 0.40706 Iteration 1 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 -0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60716 0.00000 0.00001 0.00000 0.00001 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 -0.00001 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00002 0.00000 -0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 -0.00001 0.00000 -0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91496 0.00000 -0.00001 0.00000 -0.00002 1.91494 A25 1.90811 0.00000 0.00001 0.00000 0.00002 1.90813 A26 1.92756 0.00000 0.00001 0.00000 0.00001 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00001 1.94419 A28 1.92660 0.00000 0.00001 0.00000 0.00001 1.92661 A29 1.88491 0.00000 -0.00001 0.00000 -0.00002 1.88489 A30 1.91482 0.00000 -0.00001 0.00000 -0.00001 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92522 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92878 0.00000 0.00001 0.00000 0.00001 1.92880 A36 1.89863 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 -0.00001 0.00000 -0.00001 2.14655 A41 2.15174 0.00000 0.00001 0.00000 0.00001 2.15175 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 -0.00001 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00001 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11824 0.00000 0.00000 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14769 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00004 0.00000 0.00004 3.14157 A85 3.14184 0.00000 -0.00002 0.00000 -0.00002 3.14182 D1 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D2 3.12755 0.00000 0.00002 0.00000 0.00002 3.12757 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11316 0.00000 -0.00001 0.00000 0.00000 -3.11316 D5 1.26608 0.00000 0.00000 0.00000 0.00000 1.26608 D6 -0.84725 0.00000 0.00002 0.00000 0.00002 -0.84723 D7 -2.94837 0.00000 0.00001 0.00000 0.00002 -2.94835 D8 0.00500 0.00000 0.00003 0.00000 0.00003 0.00503 D9 3.08678 0.00000 -0.00002 0.00000 -0.00003 3.08676 D10 -0.00600 0.00000 -0.00001 0.00000 -0.00001 -0.00601 D11 -3.13996 0.00000 0.00001 0.00000 0.00001 -3.13995 D12 -3.08146 0.00000 0.00005 0.00000 0.00005 -3.08141 D13 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0.00001 0.00000 0.00001 3.13923 D87 -3.11608 0.00000 -0.00001 0.00000 -0.00001 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13788 0.00000 0.00002 0.00000 0.00002 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13162 0.00000 -0.00001 0.00000 -0.00001 -3.13162 D93 -3.14148 0.00000 -0.00002 0.00000 -0.00002 -3.14151 D94 0.00330 0.00000 -0.00001 0.00000 -0.00001 0.00329 D95 -0.00395 0.00000 -0.00001 0.00000 0.00000 -0.00395 D96 3.14083 0.00000 0.00001 0.00000 0.00001 3.14085 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13501 D99 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13837 D100 0.00338 0.00000 -0.00001 0.00000 -0.00001 0.00337 D101 -3.10970 0.00000 -0.00002 -0.00001 -0.00003 -3.10973 D102 0.02734 0.00000 -0.00002 -0.00001 -0.00002 0.02731 D103 0.00182 0.00000 -0.00002 0.00000 -0.00003 0.00179 D104 3.13885 0.00000 -0.00002 0.00000 -0.00002 3.13883 D105 -0.02205 0.00000 0.00001 0.00001 0.00002 -0.02203 D106 3.10879 0.00000 0.00003 0.00001 0.00004 3.10883 D107 -3.13281 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00197 0.00000 0.00003 0.00000 0.00003 -0.00193 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14041 0.00000 0.00001 0.00000 0.00002 -3.14039 D114 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00001 0.00000 0.00001 3.14027 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-9.298210D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927884 6.677677 2 9 0 -2.006175 10.812530 2.835532 3 9 0 2.413168 9.468305 0.000844 4 8 0 1.073031 8.393389 4.472322 5 7 0 1.116869 11.170572 5.083989 6 7 0 2.152641 10.907535 5.912787 7 7 0 2.697562 12.553283 4.461001 8 7 0 -0.511492 7.358102 6.486380 9 7 0 3.790014 4.281209 11.978000 10 6 0 3.071319 11.761247 5.500738 11 6 0 1.461861 12.147067 4.227207 12 6 0 -0.104894 10.396316 5.145682 13 6 0 -0.064356 9.169084 4.193963 14 6 0 -1.365213 8.319720 4.372528 15 6 0 -1.374025 7.104581 3.433816 16 6 0 -1.499543 7.859483 5.800690 17 6 0 -2.209296 7.235566 8.040787 18 6 0 -0.891023 7.006878 7.765460 19 6 0 2.997888 4.743554 11.268004 20 6 0 0.109587 6.428521 8.681388 21 6 0 -0.108412 6.397930 10.064246 22 6 0 0.832841 5.842972 10.916277 23 6 0 2.017458 5.315505 10.389355 24 6 0 2.251152 5.348239 9.010230 25 6 0 1.300419 5.902027 8.167178 26 6 0 0.063029 9.652210 2.751848 27 6 0 1.188620 9.324930 1.997863 28 6 0 1.314187 9.798901 0.702243 29 6 0 0.354145 10.599524 0.106111 30 6 0 -0.774462 10.932161 0.846917 31 6 0 -0.898441 10.457623 2.141439 32 1 0 4.042955 11.818884 5.970673 33 1 0 0.791092 12.526698 3.469992 34 1 0 0.903509 7.945452 5.320822 35 1 0 -2.219673 8.957465 4.136201 36 1 0 -2.757844 7.021965 8.945995 37 1 0 -1.011541 6.825014 10.485977 38 1 0 0.658260 5.824775 11.985828 39 1 0 3.169756 4.939644 8.604974 40 1 0 1.475137 5.923633 7.098007 41 1 0 1.961685 8.704694 2.431006 42 1 0 0.486802 10.952844 -0.909175 43 1 0 -1.557587 11.555487 0.432314 44 1 0 -0.946560 11.045001 4.901393 45 1 0 -0.209759 10.061724 6.178067 46 1 0 -0.495110 6.482291 3.614974 47 1 0 -2.270854 6.503554 3.600150 48 1 0 -1.365186 7.427034 2.390258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648883 4.244152 4.790149 0.000000 5 N 5.472212 3.864862 5.515113 2.844082 0.000000 6 N 5.994999 5.174386 6.090183 3.092156 1.352375 7 N 7.660899 5.272335 5.430559 4.465864 2.190570 8 N 2.553165 5.243648 7.420834 2.763868 4.376436 9 N 9.348777 12.642732 13.124554 8.979266 10.106256 10 C 7.270121 5.812430 5.994963 4.048859 2.083856 11 C 6.606909 3.968000 5.093417 3.781715 1.344112 12 C 4.096434 3.020744 5.802689 2.419223 1.447751 13 C 4.035568 2.883905 4.879540 1.404577 2.488653 14 C 2.848970 2.997881 5.891267 2.441397 3.846332 15 C 3.717692 3.808732 5.631636 2.954252 5.045781 16 C 1.733180 4.215368 7.178846 2.944105 4.280489 17 C 1.717968 6.319067 9.539024 4.984794 5.940564 18 C 2.539573 6.326985 8.790083 4.077338 5.343994 19 C 8.191498 11.531682 12.231683 7.950325 9.115198 20 C 3.986026 7.607235 9.481488 4.743962 6.036800 21 C 4.704243 8.680121 10.819318 6.053700 7.005882 22 C 6.078561 9.902270 11.609787 6.934470 7.904402 23 C 6.760533 10.171880 11.194797 6.736215 7.952344 24 C 6.292495 9.279558 9.908090 5.590485 7.113476 25 C 4.975473 7.966998 8.980288 4.462125 6.107153 26 C 5.265374 2.373804 3.622844 2.358975 2.975715 27 C 6.429428 3.622342 2.346947 2.646521 3.596626 28 C 7.599839 4.074698 1.344996 4.030771 4.595662 29 C 7.843844 3.614723 2.351662 4.944454 5.068246 30 C 6.924227 2.342225 3.608282 4.796055 4.646154 31 C 5.600341 1.354547 4.065421 3.685211 3.637083 32 H 8.071125 6.887223 6.619690 4.774884 3.125460 33 H 6.764389 3.341499 4.901009 4.262440 2.133118 34 H 4.125943 4.781534 5.735880 0.974340 3.240836 35 H 2.849039 2.275651 6.231000 3.357538 4.114445 36 H 2.453815 7.229879 10.617894 6.047327 6.865816 37 H 4.432299 8.684405 11.342559 6.555097 7.252274 38 H 6.777207 10.756618 12.648907 7.951263 8.742039 39 H 7.114944 9.724582 9.752551 5.779569 7.445545 40 H 4.914987 7.361354 7.988387 3.627066 5.631607 41 H 6.571576 4.511156 2.587011 2.248019 3.719219 42 H 8.878010 4.500828 2.596705 5.987903 6.030125 43 H 7.363709 2.555127 4.506594 5.765473 5.379494 44 H 4.130270 2.333368 6.147285 3.360638 2.075294 45 H 3.542426 3.868251 6.737209 2.708958 2.046092 46 H 4.208190 4.652077 5.516910 2.616564 5.170731 47 H 3.467167 4.384287 6.609449 3.938747 5.954788 48 H 4.613272 3.474294 4.914473 3.348691 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474940 6.433514 0.000000 9 N 9.131046 11.230580 7.624179 0.000000 10 C 1.320067 1.359437 5.761572 9.920806 0.000000 11 C 2.203360 1.321601 5.650856 11.285690 2.088324 12 C 2.438495 3.602090 3.345675 9.962199 3.475260 13 C 3.300249 4.376335 2.955463 9.966881 4.273106 14 C 4.630819 5.868307 2.474251 10.036391 5.727110 15 C 5.748489 6.879046 3.182197 10.375057 6.761493 16 C 4.758323 6.437563 1.302996 8.884965 6.017185 17 C 6.085905 8.072809 2.305154 7.760257 7.403954 18 C 5.283126 7.386475 1.379655 6.861987 6.590383 19 C 8.208987 10.364234 6.481939 1.159880 9.083763 20 C 5.648079 7.875404 2.463315 5.387406 6.879415 21 C 6.533262 8.783975 3.726329 4.831220 7.726672 22 C 7.240620 9.496107 4.871020 3.508737 8.328554 23 C 7.164407 9.380477 5.079469 2.595287 8.158233 24 C 6.364718 8.532727 4.247537 3.509174 7.356349 25 C 5.555508 7.741251 2.868494 4.831924 6.676559 26 C 3.991723 4.275300 4.420377 11.307517 4.588490 27 C 4.331351 4.331999 5.187058 11.480831 4.663725 28 C 5.392758 4.860927 6.538107 12.795207 5.473926 29 C 6.086620 5.317316 7.208605 13.880492 6.150987 30 C 5.850775 5.267313 6.681810 13.746657 6.093888 31 C 4.871816 4.764808 5.351194 12.525480 5.361280 32 H 2.099332 2.151403 6.395899 9.642017 1.080850 33 H 3.231524 2.148822 6.124517 12.221612 3.147901 34 H 3.268745 5.018967 1.925029 8.128752 4.392273 35 H 5.106482 6.100378 3.316502 10.930577 6.141478 36 H 6.957792 8.970625 3.347953 7.718759 8.264970 37 H 6.898775 9.103343 4.065834 5.634891 8.117188 38 H 8.059122 10.298281 5.827807 3.491496 9.117068 39 H 6.625566 8.681185 4.887634 3.492215 7.495347 40 H 5.167498 7.238811 2.525566 5.645400 6.259137 41 H 4.124533 4.412939 4.937203 10.679658 4.471808 42 H 7.022552 6.023924 8.283296 14.882916 6.958465 43 H 6.649904 5.944091 7.440704 14.656562 6.867171 44 H 3.262952 3.968436 4.036668 10.874850 4.124994 45 H 2.523232 4.196272 2.737822 9.113273 3.756678 46 H 5.645646 6.911285 3.002047 9.651282 6.644012 47 H 6.656624 7.875624 3.486536 10.576450 7.732683 48 H 6.074307 6.860927 4.184705 11.331244 6.938520 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346465 1.553548 0.000000 14 C 4.760468 2.549201 1.563820 0.000000 15 C 5.839382 3.921313 2.560318 1.535519 0.000000 16 C 5.443266 2.968098 2.521188 1.506490 2.487514 17 C 7.221055 4.774985 4.810126 3.917141 4.683910 18 C 6.669097 4.355403 4.256067 3.668842 4.359584 19 C 10.331709 8.891783 8.888459 8.909164 9.276991 20 C 7.373612 5.318893 5.260981 4.931323 5.495013 21 C 8.342024 6.338721 6.491645 6.137465 6.787027 22 C 9.213085 7.410267 7.553640 7.333919 7.902476 23 C 9.216886 7.603626 7.587285 7.527946 7.942447 24 C 8.350111 6.780028 6.569388 6.589088 6.879174 25 C 7.385795 5.594907 5.321909 5.229742 5.568079 26 C 3.218342 2.512435 1.526215 2.538111 3.003434 27 C 3.606812 3.567886 2.533198 3.629262 3.682263 28 C 4.238049 4.702642 3.806463 4.778928 4.684798 29 C 4.539312 5.064513 4.351074 5.133811 5.125898 30 C 4.231252 4.383472 3.849078 4.427614 4.658528 31 C 3.574308 3.107886 2.562984 3.125103 3.624819 32 H 3.132000 4.461946 5.200783 6.636754 7.616034 33 H 1.080474 2.854690 3.539703 4.812784 5.838527 34 H 4.377365 2.655991 1.924539 2.487255 3.074901 35 H 4.871914 2.749843 2.166451 1.092095 2.154448 36 H 8.144910 5.732955 5.869140 4.953806 5.683828 37 H 8.579871 6.488063 6.780949 6.303451 7.067003 38 H 10.040585 8.262505 8.509978 8.263264 8.882848 39 H 8.603993 7.243294 6.914091 7.064308 7.216215 40 H 6.853671 5.129617 4.619141 4.608368 4.789432 41 H 3.914856 3.808124 2.725532 3.871171 3.833138 42 H 5.362773 6.109102 5.433930 6.185442 6.093716 43 H 4.885514 5.066541 4.698368 5.102204 5.371524 44 H 2.733051 1.090353 2.190388 2.807512 4.226513 45 H 3.308901 1.090307 2.180508 2.762178 4.198943 46 H 6.024472 4.220774 2.782020 2.169588 1.092042 47 H 6.795264 4.715257 3.510883 2.171454 1.092338 48 H 5.800456 4.242326 2.824933 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596578 2.537501 1.474667 4.227526 0.000000 21 C 4.716915 3.034754 2.503540 3.719555 1.400270 22 C 5.972902 4.411616 3.775451 2.453541 2.420886 23 C 6.316404 5.202678 4.266711 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453732 2.421042 25 C 4.155922 3.756647 2.486864 3.720024 1.399889 26 C 3.866645 6.243116 5.748417 10.258324 6.749355 27 C 4.882136 7.240732 6.554651 10.497521 7.363627 28 C 6.137799 8.534626 7.908690 11.833287 8.745129 29 C 6.585760 8.991470 8.551210 12.879038 9.538997 30 C 5.874262 8.214336 7.955355 12.693641 9.079826 31 C 4.527889 6.848526 6.598282 11.451033 7.747305 32 H 6.813592 8.023891 7.121854 8.900235 7.202456 33 H 5.697549 7.608585 7.193676 11.236381 8.050519 34 H 2.452004 4.194247 3.174512 7.071601 3.771578 35 H 2.120065 4.267415 4.329159 9.789923 5.699100 36 H 3.489656 1.079783 2.208826 6.611454 2.940128 37 H 4.822881 2.753566 2.729251 4.584709 2.161175 38 H 6.859451 5.077061 4.648564 2.675476 3.403656 39 H 6.179953 5.875692 4.633375 2.675765 3.404001 40 H 3.778792 4.023065 2.686564 4.593499 2.150985 41 H 4.904004 7.143183 6.283067 9.739450 6.904963 42 H 7.650931 10.059271 9.629037 13.897645 10.610877 43 H 6.517920 8.773557 8.655010 13.585542 9.854567 44 H 3.355898 5.095301 4.951000 9.787780 6.059348 45 H 2.579888 3.931290 3.509419 8.029905 4.423659 46 H 2.771804 4.805588 4.202198 8.590291 5.102656 47 H 2.697377 4.500988 4.416682 9.468538 5.611694 48 H 3.440365 5.716437 5.412408 10.249480 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005679 9.042168 8.997684 7.904391 6.702299 27 C 8.678488 9.580642 9.337001 8.131195 7.056147 28 C 10.061684 10.963920 10.697456 9.471481 8.420871 29 C 10.818125 11.820052 11.680436 10.509899 9.377778 30 C 10.293785 11.396283 11.419271 10.342833 9.121052 31 C 8.937345 10.064300 10.147510 9.121735 7.867527 32 H 7.961026 8.394960 8.119195 7.370123 6.881521 33 H 9.047380 10.006053 10.068905 9.184568 8.136906 34 H 5.091059 5.977837 5.817863 4.708863 3.526311 35 H 6.793405 8.061472 8.385647 7.534650 6.162429 36 H 2.942684 4.262047 5.272457 5.281621 4.281391 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025717 8.650146 7.391602 6.418402 42 H 11.896113 12.886887 12.719248 11.529056 10.418873 43 H 11.021553 12.176225 12.282548 11.252425 9.997897 44 H 6.996629 8.149000 8.469371 7.717577 6.493415 45 H 5.341914 6.429270 6.724732 6.024464 4.851832 46 H 6.461405 7.448570 7.318922 6.159287 4.927798 47 H 6.817027 7.974648 8.117535 7.145086 5.828685 48 H 7.844018 8.946148 8.937918 7.824533 6.542469 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558338 5.490925 6.267604 7.034718 7.088488 33 H 3.050982 3.546338 3.921089 3.901362 3.445872 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758593 4.040295 4.998825 5.055941 4.099689 36 H 7.296778 8.315934 9.604804 10.031300 9.209696 37 H 8.304486 9.118024 10.486871 11.128956 10.480283 38 H 10.013488 10.596782 11.980951 12.806967 12.337480 39 H 8.131366 8.173710 9.460902 10.592100 10.566671 40 H 5.897918 6.136968 7.479933 8.485705 8.319986 41 H 2.146072 1.081635 2.145964 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993510 4.929158 4.988488 4.059695 45 H 3.461371 4.469053 5.690003 6.121754 5.431179 46 H 3.332401 3.678395 4.770478 5.475854 5.248001 47 H 4.010070 4.742936 5.666541 5.989650 5.425130 48 H 2.668699 3.205917 3.956537 4.270612 3.875147 31 32 33 34 35 31 C 0.000000 32 H 6.397927 0.000000 33 H 2.983395 4.162814 0.000000 34 H 4.434694 5.028112 4.942269 0.000000 35 H 2.824041 7.125554 4.716775 3.490239 0.000000 36 H 7.846217 8.838204 8.537192 5.234522 5.212476 37 H 9.101647 8.418708 9.218608 5.621533 6.806364 38 H 10.990842 9.141531 10.837568 6.998552 8.928207 39 H 9.422081 7.417949 9.465171 4.995639 8.072097 40 H 7.124501 6.528289 7.565109 2.751889 5.623882 41 H 3.367036 5.153554 4.130073 3.169735 4.522759 42 H 3.386796 7.792854 4.663338 6.930434 6.063198 43 H 2.135623 7.880918 3.960686 6.556436 4.572402 44 H 2.822176 5.161154 2.695138 3.633989 2.562058 45 H 4.114048 4.606105 3.796244 2.540245 3.070564 46 H 4.258785 7.390709 6.181440 2.647053 3.061419 47 H 4.432383 8.586984 6.758012 3.887977 2.512300 48 H 3.076399 7.832988 5.641093 3.742183 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726903 2.457288 0.000000 39 H 6.291962 4.957422 4.303632 0.000000 40 H 4.747580 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789530 10.064168 7.331638 5.454533 42 H 11.095221 12.212023 13.878314 11.570473 9.507089 43 H 9.719888 11.124374 13.085669 11.528639 9.238325 44 H 5.985347 7.000007 8.945134 8.242326 6.076029 45 H 4.836765 5.447681 7.241220 6.598992 4.561683 46 H 5.816442 6.898902 8.475481 6.380524 4.040481 47 H 5.392956 7.007412 8.908425 7.556077 5.157883 48 H 6.714258 8.125771 9.936625 8.085511 5.700048 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476353 5.985459 4.539451 0.000000 45 H 4.538410 7.176928 6.087828 1.771894 0.000000 46 H 3.518053 6.435676 6.082393 4.762037 4.411713 47 H 4.911853 6.909042 6.005494 4.906295 4.853282 48 H 3.564007 5.171794 4.573258 4.423881 4.756480 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4667162260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242594801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000079 0.000000 -0.000016 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3667 3366. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3656 3596. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000058 0.000001695 0.000001138 2 9 0.000000282 0.000001945 0.000001269 3 9 -0.000001675 -0.000000611 -0.000000688 4 8 -0.000000781 -0.000000339 -0.000000411 5 7 0.000001200 -0.000000571 0.000000192 6 7 0.000001885 -0.000001379 -0.000000647 7 7 0.000002070 -0.000001349 -0.000000264 8 7 -0.000000438 0.000000119 0.000000343 9 7 -0.000000133 -0.000003085 -0.000001964 10 6 0.000002350 -0.000001453 -0.000000672 11 6 0.000002187 -0.000000634 0.000000122 12 6 0.000000810 0.000000462 0.000000441 13 6 -0.000000114 0.000000397 0.000000435 14 6 -0.000000379 0.000001229 0.000000559 15 6 -0.000001709 0.000001492 0.000000559 16 6 0.000000051 0.000001379 0.000000799 17 6 0.000000196 0.000001522 0.000001199 18 6 0.000000172 0.000000464 -0.000000183 19 6 -0.000000236 -0.000002353 -0.000001789 20 6 -0.000000087 -0.000000339 -0.000000288 21 6 0.000000482 -0.000000397 -0.000000165 22 6 0.000000638 -0.000001075 -0.000000511 23 6 0.000000048 -0.000001848 -0.000001086 24 6 -0.000000631 -0.000001761 -0.000000951 25 6 -0.000000673 -0.000000822 -0.000000738 26 6 -0.000000206 0.000000369 0.000000269 27 6 -0.000000995 -0.000000131 -0.000000262 28 6 -0.000001136 0.000000167 -0.000000344 29 6 -0.000000684 0.000000675 0.000000314 30 6 -0.000000302 0.000001349 0.000000792 31 6 -0.000000143 0.000001069 0.000000529 32 1 0.000002330 -0.000002440 -0.000001066 33 1 0.000001792 -0.000000061 0.000000338 34 1 -0.000000692 -0.000000236 -0.000000390 35 1 -0.000000201 0.000001735 0.000001071 36 1 0.000000481 0.000001577 0.000001088 37 1 0.000000951 0.000000201 0.000000321 38 1 0.000000964 -0.000001104 -0.000000535 39 1 -0.000001018 -0.000002222 -0.000001579 40 1 -0.000001031 -0.000000956 -0.000000777 41 1 -0.000001123 -0.000000681 -0.000000591 42 1 -0.000001034 0.000000757 0.000000300 43 1 -0.000000114 0.000001893 0.000001187 44 1 0.000001342 0.000000849 0.000000874 45 1 0.000001380 0.000000298 0.000000348 46 1 -0.000002031 0.000000774 0.000000107 47 1 -0.000002057 0.000001890 0.000000744 48 1 -0.000001928 0.000001540 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 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 0.000000552 RMS 0.000000109 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= -9.32D-10 DEPred=-9.30D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00143 0.00274 0.00353 0.00532 0.00555 Eigenvalues --- 0.00769 0.00863 0.01089 0.01333 0.01503 Eigenvalues --- 0.01678 0.01734 0.01852 0.01963 0.02002 Eigenvalues --- 0.02074 0.02115 0.02152 0.02159 0.02180 Eigenvalues --- 0.02195 0.02215 0.02222 0.02232 0.02256 Eigenvalues --- 0.02294 0.02319 0.02455 0.02483 0.02712 Eigenvalues --- 0.02836 0.03190 0.03549 0.04447 0.04529 Eigenvalues --- 0.04869 0.04966 0.05056 0.05383 0.05510 Eigenvalues --- 0.05628 0.05943 0.06273 0.06919 0.07285 Eigenvalues --- 0.07663 0.08036 0.08940 0.09194 0.11174 Eigenvalues --- 0.11963 0.12446 0.13808 0.14286 0.14586 Eigenvalues --- 0.14714 0.15366 0.15698 0.15811 0.15912 Eigenvalues --- 0.15960 0.15994 0.16026 0.16154 0.17932 Eigenvalues --- 0.19018 0.19330 0.20141 0.20508 0.21281 Eigenvalues --- 0.21564 0.22039 0.22086 0.22619 0.22785 Eigenvalues --- 0.23307 0.23440 0.23701 0.24364 0.24453 Eigenvalues --- 0.24911 0.25371 0.26133 0.26365 0.27714 Eigenvalues --- 0.27801 0.28389 0.29492 0.30012 0.30659 Eigenvalues --- 0.31915 0.33030 0.33306 0.34180 0.34393 Eigenvalues --- 0.34551 0.34688 0.34851 0.34969 0.35096 Eigenvalues --- 0.35503 0.35522 0.35556 0.35595 0.35665 Eigenvalues --- 0.35782 0.35984 0.36221 0.36281 0.36704 Eigenvalues --- 0.37569 0.37887 0.39271 0.40783 0.41780 Eigenvalues --- 0.41974 0.42844 0.43553 0.43757 0.44531 Eigenvalues --- 0.45669 0.45948 0.46330 0.46627 0.47481 Eigenvalues --- 0.48253 0.48857 0.49542 0.50156 0.51133 Eigenvalues --- 0.52110 0.53180 0.53744 0.55713 0.60311 Eigenvalues --- 0.61245 0.64222 1.28727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-6.99216715D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57358 0.02739 0.16102 0.22557 0.01244 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.195560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927880 6.677676 2 9 0 -2.006182 10.812524 2.835528 3 9 0 2.413168 9.468316 0.000844 4 8 0 1.073025 8.393385 4.472316 5 7 0 1.116871 11.170564 5.083991 6 7 0 2.152641 10.907520 5.912789 7 7 0 2.697570 12.553275 4.461015 8 7 0 -0.511492 7.358102 6.486378 9 7 0 3.790013 4.281215 11.978002 10 6 0 3.071323 11.761232 5.500748 11 6 0 1.461869 12.147063 4.227215 12 6 0 -0.104896 10.396314 5.145679 13 6 0 -0.064361 9.169081 4.193959 14 6 0 -1.365216 8.319716 4.372525 15 6 0 -1.374026 7.104578 3.433814 16 6 0 -1.499544 7.859481 5.800689 17 6 0 -2.209294 7.235569 8.040788 18 6 0 -0.891021 7.006880 7.765459 19 6 0 2.997889 4.743560 11.268005 20 6 0 0.109589 6.428525 8.681388 21 6 0 -0.108411 6.397934 10.064246 22 6 0 0.832842 5.842978 10.916277 23 6 0 2.017460 5.315511 10.389355 24 6 0 2.251155 5.348246 9.010232 25 6 0 1.300422 5.902034 8.167179 26 6 0 0.063024 9.652209 2.751844 27 6 0 1.188617 9.324931 1.997860 28 6 0 1.314185 9.798908 0.702242 29 6 0 0.354144 10.599532 0.106110 30 6 0 -0.774465 10.932163 0.846916 31 6 0 -0.898446 10.457621 2.141435 32 1 0 4.042958 11.818864 5.970686 33 1 0 0.791102 12.526700 3.470001 34 1 0 0.903503 7.945448 5.320817 35 1 0 -2.219678 8.957460 4.136199 36 1 0 -2.757840 7.021970 8.945998 37 1 0 -1.011540 6.825017 10.485976 38 1 0 0.658261 5.824780 11.985828 39 1 0 3.169760 4.939652 8.604976 40 1 0 1.475141 5.923640 7.098008 41 1 0 1.961682 8.704695 2.431002 42 1 0 0.486802 10.952856 -0.909174 43 1 0 -1.557591 11.555489 0.432313 44 1 0 -0.946558 11.045002 4.901388 45 1 0 -0.209764 10.061720 6.178063 46 1 0 -0.495112 6.482286 3.614977 47 1 0 -2.270856 6.503551 3.600143 48 1 0 -1.365181 7.427030 2.390256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648882 4.244152 4.790149 0.000000 5 N 5.472212 3.864873 5.515108 2.844080 0.000000 6 N 5.994995 5.174396 6.090179 3.092152 1.352375 7 N 7.660899 5.272353 5.430560 4.465866 2.190570 8 N 2.553165 5.243648 7.420836 2.763866 4.376429 9 N 9.348776 12.642734 13.124559 8.979270 10.106247 10 C 7.270118 5.812444 5.994963 4.048859 2.083856 11 C 6.606912 3.968018 5.093415 3.781716 1.344112 12 C 4.096435 3.020748 5.802685 2.419223 1.447751 13 C 4.035568 2.883906 4.879540 1.404576 2.488654 14 C 2.848970 2.997881 5.891270 2.441394 3.846333 15 C 3.717692 3.808731 5.631641 2.954246 5.045780 16 C 1.733180 4.215368 7.178849 2.944103 4.280486 17 C 1.717968 6.319066 9.539026 4.984792 5.940556 18 C 2.539573 6.326985 8.790085 4.077336 5.343984 19 C 8.191497 11.531683 12.231686 7.950327 9.115187 20 C 3.986025 7.607234 9.481490 4.743961 6.036788 21 C 4.704243 8.680121 10.819319 6.053700 7.005873 22 C 6.078561 9.902271 11.609789 6.934472 7.904392 23 C 6.760533 10.171881 11.194800 6.736217 7.952333 24 C 6.292495 9.279560 9.908092 5.590486 7.113463 25 C 4.975474 7.966998 8.980290 4.462124 6.107139 26 C 5.265374 2.373805 3.622844 2.358975 2.975719 27 C 6.429429 3.622342 2.346947 2.646521 3.596624 28 C 7.599841 4.074698 1.344996 4.030771 4.595660 29 C 7.843847 3.614723 2.351662 4.944454 5.068246 30 C 6.924230 2.342225 3.608282 4.796055 4.646159 31 C 5.600342 1.354548 4.065421 3.685211 3.637090 32 H 8.071120 6.887237 6.619691 4.774884 3.125461 33 H 6.764395 3.341520 4.901007 4.262442 2.133118 34 H 4.125939 4.781532 5.735881 0.974340 3.240831 35 H 2.849039 2.275651 6.231003 3.357536 4.114450 36 H 2.453816 7.229878 10.617896 6.047324 6.865808 37 H 4.432298 8.684405 11.342560 6.555097 7.252266 38 H 6.777206 10.756619 12.648909 7.951265 8.742030 39 H 7.114944 9.724584 9.752554 5.779571 7.445532 40 H 4.914987 7.361354 7.988389 3.627064 5.631593 41 H 6.571576 4.511156 2.587011 2.248018 3.719215 42 H 8.878014 4.500828 2.596705 5.987903 6.030125 43 H 7.363711 2.555127 4.506594 5.765473 5.379500 44 H 4.130277 2.333373 6.147279 3.360638 2.075295 45 H 3.542424 3.868252 6.737206 2.708960 2.046092 46 H 4.208187 4.652078 5.516922 2.616560 5.170729 47 H 3.467171 4.384283 6.609453 3.938743 5.954789 48 H 4.613275 3.474294 4.914474 3.348681 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474928 6.433506 0.000000 9 N 9.131031 11.230562 7.624180 0.000000 10 C 1.320067 1.359437 5.761561 9.920786 0.000000 11 C 2.203360 1.321600 5.650852 11.285678 2.088324 12 C 2.438496 3.602091 3.345673 9.962198 3.475261 13 C 3.300249 4.376339 2.955462 9.966884 4.273108 14 C 4.630816 5.868311 2.474252 10.036392 5.727111 15 C 5.748484 6.879050 3.182198 10.375058 6.761492 16 C 4.758316 6.437562 1.302996 8.884966 6.017180 17 C 6.085892 8.072799 2.305154 7.760255 7.403941 18 C 5.283111 7.386463 1.379655 6.861987 6.590368 19 C 8.208969 10.364215 6.481939 1.159880 9.083741 20 C 5.648061 7.875389 2.463315 5.387405 6.879396 21 C 6.533247 8.783959 3.726330 4.831219 7.726654 22 C 7.240604 9.496089 4.871020 3.508736 8.328534 23 C 7.164390 9.380458 5.079469 2.595287 8.158212 24 C 6.364698 8.532708 4.247538 3.509174 7.356326 25 C 5.555487 7.741233 2.868494 4.831924 6.676537 26 C 3.991726 4.275311 4.420378 11.307520 4.588498 27 C 4.331350 4.332005 5.187059 11.480835 4.663729 28 C 5.392757 4.860932 6.538109 12.795211 5.473930 29 C 6.086622 5.317325 7.208607 13.880495 6.150994 30 C 5.850780 5.267328 6.681812 13.746660 6.093899 31 C 4.871823 4.764824 5.351195 12.525482 5.361292 32 H 2.099333 2.151403 6.395886 9.641991 1.080850 33 H 3.231524 2.148821 6.124515 12.221603 3.147901 34 H 3.268737 5.018964 1.925025 8.128756 4.392269 35 H 5.106484 6.100387 3.316502 10.930578 6.141484 36 H 6.957778 8.970613 3.347953 7.718755 8.264955 37 H 6.898762 9.103329 4.065835 5.634890 8.117172 38 H 8.059108 10.298264 5.827808 3.491494 9.117049 39 H 6.625545 8.681165 4.887635 3.492215 7.495323 40 H 5.167476 7.238793 2.525566 5.645400 6.259115 41 H 4.124529 4.412941 4.937203 10.679662 4.471807 42 H 7.022553 6.023932 8.283299 14.882920 6.958471 43 H 6.649910 5.944107 7.440705 14.656565 6.867184 44 H 3.262954 3.968436 4.036670 10.874851 4.124995 45 H 2.523233 4.196271 2.737819 9.113273 3.756678 46 H 5.645638 6.911288 3.002044 9.651280 6.644009 47 H 6.656621 7.875628 3.486541 10.576457 7.732683 48 H 6.074300 6.860931 4.184704 11.331243 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839387 3.921313 2.560316 1.535519 0.000000 16 C 5.443266 2.968098 2.521187 1.506490 2.487514 17 C 7.221049 4.774982 4.810125 3.917141 4.683912 18 C 6.669089 4.355399 4.256065 3.668842 4.359585 19 C 10.331696 8.891781 8.888461 8.909165 9.276992 20 C 7.373601 5.318890 5.260981 4.931324 5.495015 21 C 8.342013 6.338718 6.491645 6.137466 6.787028 22 C 9.213073 7.410265 7.553641 7.333920 7.902477 23 C 9.216873 7.603624 7.587286 7.527948 7.942448 24 C 8.350098 6.780024 6.569389 6.589089 6.879176 25 C 7.385782 5.594902 5.321908 5.229743 5.568081 26 C 3.218351 2.512435 1.526216 2.538112 3.003434 27 C 3.606815 3.567884 2.533198 3.629263 3.682265 28 C 4.238051 4.702639 3.806463 4.778930 4.684803 29 C 4.539318 5.064510 4.351074 5.133815 5.125904 30 C 4.231264 4.383471 3.849079 4.427616 4.658533 31 C 3.574322 3.107887 2.562985 3.125104 3.624820 32 H 3.132000 4.461948 5.200786 6.636754 7.616031 33 H 1.080474 2.854690 3.539708 4.812792 5.838536 34 H 4.377363 2.655990 1.924538 2.487251 3.074895 35 H 4.871923 2.749846 2.166451 1.092095 2.154448 36 H 8.144902 5.732951 5.869138 4.953807 5.683831 37 H 8.579861 6.488062 6.780949 6.303452 7.067004 38 H 10.040574 8.262504 8.509979 8.263265 8.882849 39 H 8.603979 7.243291 6.914092 7.064310 7.216218 40 H 6.853658 5.129612 4.619140 4.608369 4.789434 41 H 3.914855 3.808121 2.725531 3.871171 3.833139 42 H 5.362777 6.109099 5.433930 6.185445 6.093724 43 H 4.885528 5.066540 4.698368 5.102206 5.371529 44 H 2.733051 1.090353 2.190389 2.807517 4.226517 45 H 3.308900 1.090306 2.180508 2.762176 4.198941 46 H 6.024476 4.220773 2.782020 2.169587 1.092042 47 H 6.795269 4.715259 3.510882 2.171454 1.092338 48 H 5.800460 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538521 4.939374 3.764811 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720023 1.399888 26 C 3.866645 6.243116 5.748417 10.258326 6.749355 27 C 4.882137 7.240732 6.554651 10.497524 7.363627 28 C 6.137802 8.534627 7.908691 11.833290 8.745130 29 C 6.585762 8.991472 8.551211 12.879040 9.538998 30 C 5.874264 8.214337 7.955355 12.693643 9.079827 31 C 4.527890 6.848526 6.598281 11.451035 7.747305 32 H 6.813586 8.023875 7.121837 8.900207 7.202434 33 H 5.697552 7.608583 7.193671 11.236371 8.050512 34 H 2.452000 4.194243 3.174509 7.071604 3.771577 35 H 2.120065 4.267415 4.329159 9.789924 5.699100 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822882 2.753564 2.729252 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179954 5.875692 4.633375 2.675765 3.404001 40 H 3.778792 4.023065 2.686564 4.593498 2.150985 41 H 4.904004 7.143183 6.283066 9.739452 6.904963 42 H 7.650934 10.059273 9.629038 13.897647 10.610878 43 H 6.517922 8.773558 8.655010 13.585544 9.854567 44 H 3.355902 5.095303 4.951001 9.787780 6.059348 45 H 2.579885 3.931284 3.509414 8.029905 4.423655 46 H 2.771802 4.805586 4.202195 8.590289 5.102654 47 H 2.697382 4.500996 4.416689 9.468545 5.611702 48 H 3.440366 5.716440 5.412408 10.249479 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005679 9.042169 8.997685 7.904393 6.702299 27 C 8.678489 9.580644 9.337003 8.131197 7.056148 28 C 10.061685 10.963922 10.697458 9.471483 8.420873 29 C 10.818125 11.820054 11.680438 10.509902 9.377780 30 C 10.293786 11.396284 11.419272 10.342835 9.121053 31 C 8.937345 10.064301 10.147512 9.121736 7.867528 32 H 7.961004 8.394935 8.119167 7.370095 6.881495 33 H 9.047373 10.006044 10.068895 9.184558 8.136897 34 H 5.091060 5.977839 5.817865 4.708865 3.526311 35 H 6.793406 8.061472 8.385648 7.534651 6.162429 36 H 2.942682 4.262044 5.272455 5.281620 4.281391 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238497 9.025718 8.650148 7.391604 6.418403 42 H 11.896114 12.886888 12.719250 11.529059 10.418875 43 H 11.021553 12.176226 12.282549 11.252427 9.997898 44 H 6.996629 8.149000 8.469371 7.717576 6.493414 45 H 5.341911 6.429268 6.724731 6.024462 4.851828 46 H 6.461402 7.448568 7.318920 6.159286 4.927797 47 H 6.817033 7.974654 8.117543 7.145094 5.828693 48 H 7.844018 8.946148 8.937917 7.824532 6.542468 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558346 5.490930 6.267609 7.034726 7.088499 33 H 3.050991 3.546342 3.921091 3.901368 3.445885 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758594 4.040297 4.998828 5.055944 4.099692 36 H 7.296777 8.315934 9.604805 10.031301 9.209697 37 H 8.304487 9.118025 10.486872 11.128957 10.480284 38 H 10.013489 10.596784 11.980953 12.806968 12.337481 39 H 8.131368 8.173713 9.460905 10.592103 10.566674 40 H 5.897918 6.136969 7.479935 8.485708 8.319987 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993506 4.929152 4.988483 4.059692 45 H 3.461371 4.469052 5.690001 6.121752 5.431178 46 H 3.332405 3.678402 4.770488 5.475865 5.248010 47 H 4.010069 4.742937 5.666545 5.989654 5.425132 48 H 2.668695 3.205914 3.956539 4.270617 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397939 0.000000 33 H 2.983412 4.162814 0.000000 34 H 4.434693 5.028107 4.942268 0.000000 35 H 2.824043 7.125558 4.716788 3.490236 0.000000 36 H 7.846217 8.838186 8.537188 5.234518 5.212476 37 H 9.101647 8.418688 9.218602 5.621533 6.806364 38 H 10.990843 9.141507 10.837559 6.998554 8.928208 39 H 9.422083 7.417919 9.465161 4.995641 8.072099 40 H 7.124501 6.528263 7.565101 2.751888 5.623883 41 H 3.367036 5.153554 4.130072 3.169736 4.522759 42 H 3.386796 7.792861 4.663342 6.930434 6.063202 43 H 2.135623 7.880932 3.960702 6.556436 4.572405 44 H 2.822175 5.161156 2.695137 3.633989 2.562065 45 H 4.114048 4.606105 3.796243 2.540244 3.070563 46 H 4.258790 7.390704 6.181448 2.647047 3.061419 47 H 4.432382 8.586983 6.758021 3.887974 2.512299 48 H 3.076399 7.832985 5.641102 3.742174 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291962 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789530 10.064169 7.331640 5.454533 42 H 11.095223 12.212024 13.878315 11.570476 9.507091 43 H 9.719888 11.124374 13.085669 11.528641 9.238327 44 H 5.985348 7.000008 8.945135 8.242325 6.076028 45 H 4.836759 5.447679 7.241219 6.598990 4.561679 46 H 5.816440 6.898898 8.475478 6.380525 4.040481 47 H 5.392965 7.007419 8.908432 7.556085 5.157892 48 H 6.714262 8.125772 9.936625 8.085510 5.700047 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476349 5.985453 4.539449 0.000000 45 H 4.538409 7.176925 6.087827 1.771894 0.000000 46 H 3.518058 6.435688 6.082401 4.762041 4.411710 47 H 4.911853 6.909047 6.005496 4.906300 4.853282 48 H 3.564001 5.171801 4.573263 4.423884 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4667524905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242957648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3243 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3668 3557. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 2 cycles NFock= 2 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 0.000000106 0.000002011 0.000001260 2 9 0.000000360 0.000001926 0.000001305 3 9 -0.000001628 -0.000000633 -0.000000732 4 8 -0.000000531 -0.000000297 -0.000000284 5 7 0.000001562 -0.000000455 0.000000120 6 7 0.000001728 -0.000001222 -0.000000292 7 7 0.000002225 -0.000001420 -0.000000371 8 7 -0.000000534 0.000000356 0.000000070 9 7 -0.000000036 -0.000003070 -0.000002042 10 6 0.000001973 -0.000001685 -0.000000773 11 6 0.000001884 -0.000000607 -0.000000081 12 6 0.000001092 0.000000229 0.000000463 13 6 -0.000000101 0.000000532 0.000000240 14 6 -0.000000579 0.000001231 0.000000719 15 6 -0.000001673 0.000001384 0.000000611 16 6 -0.000000025 0.000001084 0.000000676 17 6 0.000000147 0.000001254 0.000000921 18 6 0.000000053 0.000000541 0.000000144 19 6 -0.000000218 -0.000002434 -0.000001553 20 6 -0.000000048 -0.000000301 -0.000000163 21 6 0.000000518 -0.000000338 -0.000000080 22 6 0.000000605 -0.000001111 -0.000000602 23 6 0.000000016 -0.000001797 -0.000001114 24 6 -0.000000640 -0.000001717 -0.000001062 25 6 -0.000000567 -0.000000987 -0.000000755 26 6 -0.000000283 0.000000507 0.000000353 27 6 -0.000000847 -0.000000043 -0.000000296 28 6 -0.000001154 -0.000000011 -0.000000183 29 6 -0.000000810 0.000000652 0.000000255 30 6 -0.000000305 0.000001355 0.000000708 31 6 -0.000000090 0.000001211 0.000000749 32 1 0.000002288 -0.000002462 -0.000001082 33 1 0.000001761 -0.000000055 0.000000296 34 1 -0.000000443 -0.000000325 -0.000000345 35 1 -0.000000240 0.000001822 0.000001049 36 1 0.000000417 0.000001500 0.000001099 37 1 0.000000928 0.000000213 0.000000313 38 1 0.000000903 -0.000001070 -0.000000515 39 1 -0.000001062 -0.000002228 -0.000001629 40 1 -0.000001028 -0.000000939 -0.000000831 41 1 -0.000001120 -0.000000617 -0.000000658 42 1 -0.000001038 0.000000724 0.000000259 43 1 -0.000000100 0.000001887 0.000001183 44 1 0.000001343 0.000000901 0.000000833 45 1 0.000001320 0.000000284 0.000000440 46 1 -0.000002099 0.000000791 0.000000031 47 1 -0.000002069 0.000001906 0.000000804 48 1 -0.000001962 0.000001524 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000240 RMS 0.000000060 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= -1.36D-10 DEPred=-1.20D-11 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00102 0.00173 0.00256 0.00356 Eigenvalues --- 0.00569 0.00783 0.00968 0.01196 0.01553 Eigenvalues --- 0.01625 0.01659 0.01858 0.01935 0.02013 Eigenvalues --- 0.02036 0.02099 0.02145 0.02154 0.02164 Eigenvalues --- 0.02183 0.02197 0.02222 0.02230 0.02258 Eigenvalues --- 0.02305 0.02351 0.02353 0.02465 0.02635 Eigenvalues --- 0.02784 0.03098 0.03421 0.04414 0.04509 Eigenvalues --- 0.04646 0.04717 0.05070 0.05311 0.05489 Eigenvalues --- 0.05522 0.05628 0.05733 0.06463 0.07261 Eigenvalues --- 0.07427 0.07898 0.08240 0.09192 0.11417 Eigenvalues --- 0.12031 0.12763 0.13698 0.14123 0.14728 Eigenvalues --- 0.14890 0.15582 0.15598 0.15787 0.15943 Eigenvalues --- 0.15983 0.15998 0.16041 0.16299 0.17175 Eigenvalues --- 0.18048 0.18534 0.19767 0.20309 0.20762 Eigenvalues --- 0.21357 0.21980 0.22030 0.22307 0.22661 Eigenvalues --- 0.22881 0.23408 0.23547 0.23974 0.24554 Eigenvalues --- 0.24781 0.25043 0.25406 0.25870 0.26952 Eigenvalues --- 0.27510 0.28295 0.28928 0.29435 0.30093 Eigenvalues --- 0.31201 0.32138 0.33070 0.34153 0.34248 Eigenvalues --- 0.34477 0.34737 0.34825 0.35003 0.35203 Eigenvalues --- 0.35463 0.35497 0.35504 0.35554 0.35689 Eigenvalues --- 0.35745 0.35956 0.36088 0.36233 0.36365 Eigenvalues --- 0.37119 0.37459 0.37996 0.39764 0.40620 Eigenvalues --- 0.42110 0.42405 0.42958 0.43501 0.44593 Eigenvalues --- 0.45211 0.45776 0.46172 0.46560 0.47578 Eigenvalues --- 0.48022 0.48563 0.49301 0.49826 0.50479 Eigenvalues --- 0.51821 0.53575 0.53721 0.55097 0.59496 Eigenvalues --- 0.62006 0.63167 1.26369 Eigenvalue 1 is 2.43D-06 Eigenvector: D13 D12 D9 D15 D58 1 0.30732 0.23261 -0.21279 0.18019 0.17086 D57 D55 D54 D16 D14 1 0.17071 0.16665 0.16650 0.16624 0.16565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-2.19452130D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17319 0.33086 0.01517 0.31724 0.16354 Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54002 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 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-0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.734572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927896 6.677692 2 9 0 -2.006182 10.812509 2.835539 3 9 0 2.413175 9.468331 0.000851 4 8 0 1.073028 8.393403 4.472345 5 7 0 1.116846 11.170606 5.083993 6 7 0 2.152614 10.907559 5.912799 7 7 0 2.697586 12.553254 4.460983 8 7 0 -0.511485 7.358091 6.486377 9 7 0 3.789997 4.281158 11.978000 10 6 0 3.071319 11.761236 5.500740 11 6 0 1.461880 12.147070 4.227182 12 6 0 -0.104915 10.396349 5.145659 13 6 0 -0.064356 9.169091 4.193967 14 6 0 -1.365210 8.319723 4.372531 15 6 0 -1.374018 7.104595 3.433805 16 6 0 -1.499533 7.859475 5.800692 17 6 0 -2.209273 7.235590 8.040805 18 6 0 -0.891005 7.006886 7.765466 19 6 0 2.997872 4.743512 11.268007 20 6 0 0.109600 6.428523 8.681395 21 6 0 -0.108411 6.397909 10.064251 22 6 0 0.832831 5.842933 10.916280 23 6 0 2.017456 5.315481 10.389362 24 6 0 2.251165 5.348247 9.010243 25 6 0 1.300439 5.902044 8.167190 26 6 0 0.063025 9.652199 2.751845 27 6 0 1.188620 9.324927 1.997862 28 6 0 1.314185 9.798900 0.702241 29 6 0 0.354132 10.599507 0.106107 30 6 0 -0.774481 10.932131 0.846910 31 6 0 -0.898454 10.457599 2.141433 32 1 0 4.042949 11.818862 5.970686 33 1 0 0.791121 12.526704 3.469960 34 1 0 0.903508 7.945493 5.320861 35 1 0 -2.219676 8.957461 4.136209 36 1 0 -2.757815 7.022006 8.946022 37 1 0 -1.011543 6.824987 10.485982 38 1 0 0.658236 5.824711 11.985828 39 1 0 3.169777 4.939667 8.604989 40 1 0 1.475172 5.923675 7.098022 41 1 0 1.961693 8.704706 2.431011 42 1 0 0.486787 10.952823 -0.909180 43 1 0 -1.557611 11.555449 0.432304 44 1 0 -0.946574 11.045028 4.901327 45 1 0 -0.209816 10.061772 6.178047 46 1 0 -0.495123 6.482284 3.614984 47 1 0 -2.270865 6.503585 3.600103 48 1 0 -1.365141 7.427064 2.390251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904766 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648865 4.244142 4.790170 0.000000 5 N 5.472201 3.864853 5.515120 2.844097 0.000000 6 N 5.994971 5.174374 6.090189 3.092150 1.352378 7 N 7.660892 5.272352 5.430509 4.465835 2.190570 8 N 2.553166 5.243639 7.420836 2.763851 4.376462 9 N 9.348772 12.642739 13.124577 8.979273 10.106313 10 C 7.270100 5.812435 5.994944 4.048835 2.083863 11 C 6.606922 3.968020 5.093377 3.781709 1.344119 12 C 4.096436 3.020706 5.802676 2.419234 1.447749 13 C 4.035563 2.883893 4.879542 1.404574 2.488664 14 C 2.848972 2.997861 5.891272 2.441392 3.846338 15 C 3.717712 3.808698 5.631630 2.954256 5.045788 16 C 1.733185 4.215358 7.178848 2.944088 4.280501 17 C 1.717971 6.319050 9.539026 4.984770 5.940552 18 C 2.539574 6.326971 8.790083 4.077315 5.343999 19 C 8.191492 11.531687 12.231705 7.950330 9.115252 20 C 3.986025 7.607227 9.481495 4.743948 6.036820 21 C 4.704239 8.680122 10.819331 6.053693 7.005916 22 C 6.078556 9.902276 11.609806 6.934471 7.904450 23 C 6.760531 10.171884 11.194817 6.736218 7.952391 24 C 6.292497 9.279555 9.908102 5.590483 7.113507 25 C 4.975476 7.966989 8.980294 4.462114 6.107172 26 C 5.265370 2.373804 3.622842 2.358981 2.975738 27 C 6.429427 3.622342 2.346946 2.646538 3.596649 28 C 7.599841 4.074703 1.344992 4.030790 4.595680 29 C 7.843838 3.614727 2.351658 4.944465 5.068258 30 C 6.924218 2.342230 3.608280 4.796062 4.646167 31 C 5.600332 1.354550 4.065419 3.685213 3.637097 32 H 8.071092 6.887226 6.619674 4.774853 3.125466 33 H 6.764416 3.341535 4.900962 4.262443 2.133120 34 H 4.125921 4.781517 5.735908 0.974340 3.240829 35 H 2.849035 2.275638 6.231010 3.357536 4.114449 36 H 2.453817 7.229859 10.617896 6.047302 6.865795 37 H 4.432293 8.684407 11.342572 6.555089 7.252305 38 H 6.777199 10.756628 12.648931 7.951268 8.742096 39 H 7.114946 9.724576 9.752560 5.779567 7.445571 40 H 4.914994 7.361337 7.988384 3.627045 5.631607 41 H 6.571578 4.511154 2.587013 2.248040 3.719240 42 H 8.878005 4.500833 2.596699 5.987915 6.030135 43 H 7.363698 2.555135 4.506591 5.765478 5.379502 44 H 4.130302 2.333306 6.147240 3.360644 2.075293 45 H 3.542397 3.868190 6.737211 2.708978 2.046094 46 H 4.208185 4.652062 5.516940 2.616589 5.170764 47 H 3.467209 4.384226 6.609430 3.938761 5.954797 48 H 4.613301 3.474256 4.914436 3.348670 5.237425 6 7 8 9 10 6 N 0.000000 7 N 2.261211 0.000000 8 N 4.474946 6.433513 0.000000 9 N 9.131095 11.230605 7.624185 0.000000 10 C 1.320067 1.359435 5.761567 9.920836 0.000000 11 C 2.203362 1.321597 5.650881 11.285738 2.088327 12 C 2.438499 3.602088 3.345719 9.962268 3.475264 13 C 3.300244 4.376321 2.955468 9.966900 4.273094 14 C 4.630811 5.868298 2.474253 10.036400 5.727099 15 C 5.748485 6.879022 3.182204 10.375072 6.761476 16 C 4.758315 6.437561 1.302992 8.884966 6.017175 17 C 6.085871 8.072791 2.305154 7.760246 7.403922 18 C 5.283109 7.386460 1.379655 6.861984 6.590360 19 C 8.209032 10.364257 6.481944 1.159881 9.083789 20 C 5.648079 7.875397 2.463320 5.387402 6.879402 21 C 6.533279 8.783992 3.726339 4.831217 7.726681 22 C 7.240656 9.496136 4.871030 3.508735 8.328579 23 C 7.164442 9.380491 5.079477 2.595284 8.158248 24 C 6.364733 8.532713 4.247542 3.509169 7.356337 25 C 5.555508 7.741227 2.868497 4.831919 6.676534 26 C 3.991734 4.275299 4.420376 11.307535 4.588495 27 C 4.331366 4.331979 5.187057 11.480850 4.663722 28 C 5.392773 4.860906 6.538108 12.795229 5.473927 29 C 6.086632 5.317316 7.208600 13.880509 6.150998 30 C 5.850788 5.267335 6.681805 13.746675 6.093909 31 C 4.871825 4.764828 5.351190 12.525496 5.361297 32 H 2.099331 2.151404 6.395880 9.642033 1.080849 33 H 3.231525 2.148823 6.124550 12.221663 3.147906 34 H 3.268714 5.018921 1.925013 8.128756 4.392227 35 H 5.106474 6.100383 3.316503 10.930584 6.141476 36 H 6.957749 8.970601 3.347955 7.718742 8.264930 37 H 6.898789 9.103367 4.065845 5.634889 8.117201 38 H 8.059169 10.298327 5.827818 3.491496 9.117109 39 H 6.625575 8.681155 4.887635 3.492208 7.495322 40 H 5.167474 7.238757 2.525562 5.645393 6.259083 41 H 4.124543 4.412896 4.937203 10.679676 4.471787 42 H 7.022565 6.023924 8.283291 14.882934 6.958478 43 H 6.649914 5.944121 7.440699 14.656580 6.867196 44 H 3.262964 3.968444 4.036730 10.874941 4.125011 45 H 2.523250 4.196282 2.737875 9.113367 3.756697 46 H 5.645664 6.911280 3.002033 9.651282 6.644014 47 H 6.656630 7.875603 3.486571 10.576502 7.732674 48 H 6.074273 6.860868 4.184702 11.331244 6.938470 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346469 1.553552 0.000000 14 C 4.760478 2.549205 1.563820 0.000000 15 C 5.839377 3.921315 2.560314 1.535520 0.000000 16 C 5.443287 2.968123 2.521189 1.506491 2.487520 17 C 7.221061 4.774996 4.810120 3.917144 4.683937 18 C 6.669109 4.355431 4.256064 3.668844 4.359603 19 C 10.331755 8.891850 8.888478 8.909173 9.277007 20 C 7.373632 5.318936 5.260987 4.931330 5.495034 21 C 8.342064 6.338776 6.491658 6.137474 6.787045 22 C 9.213136 7.410333 7.553659 7.333930 7.902494 23 C 9.216926 7.603689 7.587303 7.527958 7.942468 24 C 8.350128 6.780078 6.569399 6.589098 6.879199 25 C 7.385802 5.594948 5.321914 5.229751 5.568104 26 C 3.218353 2.512431 1.526216 2.538104 3.003407 27 C 3.606803 3.567885 2.533202 3.629261 3.682244 28 C 4.238034 4.702633 3.806467 4.778929 4.684780 29 C 4.539308 5.064492 4.351071 5.133802 5.125864 30 C 4.231268 4.383449 3.849075 4.427600 4.658488 31 C 3.574331 3.107866 2.562980 3.125088 3.624779 32 H 3.132003 4.461949 5.200766 6.636735 7.616010 33 H 1.080475 2.854691 3.539716 4.812804 5.838527 34 H 4.377346 2.655994 1.924537 2.487259 3.074934 35 H 4.871933 2.749837 2.166455 1.092094 2.154443 36 H 8.144909 5.732959 5.869132 4.953810 5.683859 37 H 8.579916 6.488115 6.780961 6.303459 7.067020 38 H 10.040650 8.262577 8.510001 8.263275 8.882864 39 H 8.603996 7.243338 6.914098 7.064318 7.216241 40 H 6.853652 5.129640 4.619135 4.608375 4.789462 41 H 3.914833 3.808128 2.725536 3.871175 3.833135 42 H 5.362765 6.109080 5.433928 6.185433 6.093683 43 H 4.885534 5.066514 4.698364 5.102189 5.371482 44 H 2.733060 1.090354 2.190389 2.807520 4.226505 45 H 3.308914 1.090307 2.180507 2.762165 4.198944 46 H 6.024487 4.220798 2.782034 2.169588 1.092041 47 H 6.795258 4.715262 3.510880 2.171454 1.092338 48 H 5.800416 4.242298 2.824906 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613595 5.702107 0.000000 20 C 3.596579 2.537496 1.474666 4.227522 0.000000 21 C 4.716919 3.034742 2.503541 3.719550 1.400270 22 C 5.972906 4.411603 3.775451 2.453537 2.420886 23 C 6.316407 5.202670 4.266711 1.435403 2.792119 24 C 5.538521 4.939371 3.764809 2.453727 2.421041 25 C 4.155922 3.756647 2.486863 3.720019 1.399887 26 C 3.866642 6.243111 5.748413 10.258341 6.749357 27 C 4.882134 7.240729 6.554648 10.497540 7.363630 28 C 6.137800 8.534626 7.908689 11.833308 8.745134 29 C 6.585753 8.991463 8.551202 12.879054 9.538997 30 C 5.874255 8.214327 7.955347 12.693657 9.079826 31 C 4.527883 6.848517 6.598274 11.451048 7.747305 32 H 6.813571 8.023843 7.121815 8.900246 7.202425 33 H 5.697581 7.608605 7.193699 11.236430 8.050549 34 H 2.451987 4.194218 3.174485 7.071605 3.771562 35 H 2.120067 4.267414 4.329159 9.789930 5.699103 36 H 3.489659 1.079784 2.208827 6.611436 2.940122 37 H 4.822887 2.753550 2.729253 4.584704 2.161175 38 H 6.859456 5.077046 4.648564 2.675473 3.403655 39 H 6.179952 5.875691 4.633373 2.675761 3.404000 40 H 3.778790 4.023070 2.686563 4.593493 2.150983 41 H 4.904004 7.143182 6.283064 9.739467 6.904966 42 H 7.650925 10.059264 9.629030 13.897661 10.610876 43 H 6.517913 8.773548 8.655002 13.585558 9.854566 44 H 3.355945 5.095346 4.951057 9.787869 6.059417 45 H 2.579898 3.931284 3.509451 8.029997 4.423717 46 H 2.771790 4.805588 4.202194 8.590291 5.102657 47 H 2.697404 4.501051 4.416738 9.468591 5.611754 48 H 3.440370 5.716465 5.412419 10.249482 6.538382 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789323 2.426802 1.399165 0.000000 25 C 2.414452 2.789202 2.407533 1.386113 0.000000 26 C 8.005690 9.042185 8.997699 7.904398 6.702300 27 C 8.678499 9.580660 9.337017 8.131204 7.056149 28 C 10.061698 10.963940 10.697474 9.471491 8.420876 29 C 10.818133 11.820067 11.680449 10.509905 9.377777 30 C 10.293794 11.396298 11.419285 10.342839 9.121051 31 C 8.937354 10.064315 10.147524 9.121740 7.867526 32 H 7.961017 8.394968 8.119192 7.370092 6.881477 33 H 9.047428 10.006109 10.068950 9.184591 8.136922 34 H 5.091046 5.977832 5.817864 4.708865 3.526305 35 H 6.793411 8.061479 8.385656 7.534657 6.162434 36 H 2.942664 4.262026 5.272444 5.281617 4.281392 37 H 1.084389 2.133378 3.385672 3.873478 3.402040 38 H 2.146803 1.083858 2.157661 3.408600 3.873035 39 H 3.873297 3.408706 2.157097 1.083981 2.147618 40 H 3.395754 3.872753 3.390706 2.142399 1.083568 41 H 8.238507 9.025734 8.650162 7.391610 6.418405 42 H 11.896121 12.886902 12.719262 11.529061 10.418872 43 H 11.021561 12.176240 12.282561 11.252430 9.997895 44 H 6.996714 8.149094 8.469457 7.717645 6.493474 45 H 5.341981 6.429352 6.724819 6.024540 4.851896 46 H 6.461402 7.448568 7.318926 6.159299 4.927809 47 H 6.817080 7.974700 8.117594 7.145151 5.828752 48 H 7.844029 8.946157 8.937925 7.824541 6.542478 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405785 1.385299 0.000000 29 C 2.825254 2.428921 1.384936 0.000000 30 C 2.443035 2.785958 2.380687 1.390394 0.000000 31 C 1.394888 2.378956 2.720465 2.394088 1.384319 32 H 5.558341 5.490922 6.267608 7.034733 7.088512 33 H 3.050998 3.546329 3.921069 3.901352 3.445890 34 H 3.196732 3.609217 4.993538 5.877011 5.634882 35 H 2.758596 4.040302 4.998833 5.055939 4.099683 36 H 7.296772 8.315931 9.604803 10.031291 9.209685 37 H 8.304499 9.118036 10.486885 11.128965 10.480293 38 H 10.013510 10.596805 11.980977 12.806987 12.337501 39 H 8.131369 8.173714 9.460909 10.592102 10.566673 40 H 5.897907 6.136958 7.479927 8.485694 8.319975 41 H 2.146070 1.081635 2.145967 3.402896 3.867487 42 H 3.908235 3.404924 2.147744 1.083161 2.162193 43 H 3.410146 3.868848 3.377210 2.162174 1.083382 44 H 2.753096 3.993483 4.929117 4.988432 4.059638 45 H 3.461366 4.469061 5.690003 6.121736 5.431150 46 H 3.332401 3.678409 4.770494 5.475853 5.247992 47 H 4.010032 4.742909 5.666506 5.989590 5.425058 48 H 2.668639 3.205862 3.956486 4.270551 3.875085 31 32 33 34 35 31 C 0.000000 32 H 6.397943 0.000000 33 H 2.983428 4.162819 0.000000 34 H 4.434693 5.028056 4.942262 0.000000 35 H 2.824035 7.125545 4.716808 3.490237 0.000000 36 H 7.846206 8.838147 8.537206 5.234492 5.212473 37 H 9.101657 8.418704 9.218662 5.621515 6.806368 38 H 10.990862 9.141557 10.837637 6.998547 8.928215 39 H 9.422082 7.417904 9.465181 4.995644 8.072104 40 H 7.124489 6.528215 7.565101 2.751881 5.623886 41 H 3.367036 5.153532 4.130051 3.169762 4.522769 42 H 3.386795 7.792873 4.663324 6.930447 6.063197 43 H 2.135623 7.880948 3.960711 6.556438 4.572394 44 H 2.822128 5.161171 2.695136 3.633996 2.562056 45 H 4.114019 4.606124 3.796248 2.540255 3.070527 46 H 4.258774 7.390703 6.181461 2.647105 3.061415 47 H 4.432319 8.586972 6.758006 3.888027 2.512277 48 H 3.076337 7.832933 5.641060 3.742193 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726874 2.457286 0.000000 39 H 6.291962 4.957419 4.303628 0.000000 40 H 4.747590 4.298184 4.956594 2.472025 0.000000 41 H 8.218917 8.789541 10.064189 7.331643 5.454524 42 H 11.095213 12.212032 13.878334 11.570475 9.507077 43 H 9.719876 11.124383 13.085689 11.528640 9.238315 44 H 5.985386 7.000095 8.945238 8.242383 6.076066 45 H 4.836750 5.447737 7.241307 6.599065 4.561730 46 H 5.816446 6.898895 8.475475 6.380541 4.040502 47 H 5.393026 7.007462 8.908473 7.556144 5.157958 48 H 6.714293 8.125785 9.936633 8.085517 5.700058 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950462 2.518393 0.000000 44 H 4.476336 5.985400 4.539390 0.000000 45 H 4.538432 7.176908 6.087790 1.771896 0.000000 46 H 3.518081 6.435676 6.082379 4.762050 4.411737 47 H 4.911849 6.908979 6.005415 4.906285 4.853288 48 H 3.563966 5.171737 4.573201 4.423840 4.756454 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774686 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318856 0.0729696 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666293081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241725675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000026 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001775 0.000001644 0.000001414 2 9 0.000000869 0.000001420 -0.000001202 3 9 0.000000413 -0.000001800 -0.000002390 4 8 0.000000515 0.000001294 -0.000001003 5 7 0.000008326 0.000000848 -0.000003745 6 7 -0.000000822 -0.000002961 0.000000604 7 7 0.000005103 0.000002853 -0.000003301 8 7 0.000002830 -0.000000135 0.000003014 9 7 -0.000001982 -0.000002407 -0.000003348 10 6 -0.000001421 -0.000003223 -0.000000184 11 6 -0.000002843 -0.000004653 0.000004272 12 6 -0.000000880 -0.000001104 0.000002052 13 6 -0.000001517 0.000002702 -0.000000841 14 6 -0.000000066 -0.000000821 0.000000672 15 6 -0.000002270 0.000002006 0.000001548 16 6 -0.000004663 0.000003395 -0.000000869 17 6 -0.000000625 0.000001965 -0.000000603 18 6 -0.000001101 -0.000000208 0.000001142 19 6 0.000003813 -0.000003825 0.000001278 20 6 -0.000000080 0.000000065 -0.000000665 21 6 -0.000000576 0.000000000 -0.000000325 22 6 0.000000167 -0.000000534 0.000000114 23 6 -0.000001457 -0.000001564 -0.000001428 24 6 -0.000000117 -0.000002245 -0.000002397 25 6 0.000000169 -0.000000370 -0.000001217 26 6 0.000000357 0.000000622 0.000000978 27 6 0.000000088 0.000000084 -0.000000646 28 6 -0.000003143 0.000000071 0.000003516 29 6 -0.000001183 0.000001140 -0.000001315 30 6 -0.000000597 0.000001451 0.000001110 31 6 -0.000000476 0.000002224 0.000002031 32 1 0.000003011 -0.000002337 -0.000001239 33 1 0.000002745 -0.000000035 0.000000126 34 1 -0.000000642 -0.000001005 -0.000001084 35 1 -0.000000323 0.000002483 0.000001517 36 1 0.000000712 0.000001424 0.000000721 37 1 0.000001153 -0.000000171 0.000000257 38 1 0.000001012 -0.000000984 -0.000000393 39 1 -0.000000922 -0.000002387 -0.000001691 40 1 -0.000001150 -0.000001270 -0.000001099 41 1 -0.000001185 -0.000000703 -0.000000696 42 1 -0.000001248 0.000001063 0.000000401 43 1 -0.000000098 0.000001841 0.000001112 44 1 0.000002318 -0.000000005 0.000001728 45 1 0.000001570 0.000001041 0.000000557 46 1 -0.000001525 0.000000501 -0.000000252 47 1 -0.000002031 0.000001680 0.000000898 48 1 -0.000002003 0.000000931 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008326 RMS 0.000001896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003865 RMS 0.000000900 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= 7.25D-10 DEPred=-1.73D-11 R=-4.18D+01 Trust test=-4.18D+01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00005 0.00166 0.00205 0.00348 0.00423 Eigenvalues --- 0.00635 0.00655 0.00851 0.00962 0.01321 Eigenvalues --- 0.01572 0.01650 0.01803 0.01895 0.01983 Eigenvalues --- 0.02015 0.02083 0.02147 0.02152 0.02166 Eigenvalues --- 0.02181 0.02204 0.02213 0.02227 0.02246 Eigenvalues --- 0.02292 0.02316 0.02390 0.02521 0.02538 Eigenvalues --- 0.02704 0.02863 0.03214 0.03409 0.04296 Eigenvalues --- 0.04733 0.04757 0.05099 0.05280 0.05431 Eigenvalues --- 0.05576 0.05748 0.06090 0.06488 0.06751 Eigenvalues --- 0.07489 0.08075 0.08570 0.08878 0.11438 Eigenvalues --- 0.12337 0.13264 0.14042 0.14405 0.14653 Eigenvalues --- 0.14800 0.15404 0.15726 0.15791 0.15961 Eigenvalues --- 0.15988 0.16033 0.16060 0.16354 0.17303 Eigenvalues --- 0.18226 0.18797 0.19630 0.20183 0.21516 Eigenvalues --- 0.21705 0.21784 0.22072 0.22244 0.22654 Eigenvalues --- 0.22812 0.23219 0.23343 0.23729 0.24688 Eigenvalues --- 0.24850 0.24982 0.25425 0.25867 0.26469 Eigenvalues --- 0.27794 0.28132 0.28839 0.29545 0.30578 Eigenvalues --- 0.31520 0.32603 0.33519 0.34195 0.34398 Eigenvalues --- 0.34500 0.34690 0.34865 0.35126 0.35219 Eigenvalues --- 0.35507 0.35536 0.35571 0.35587 0.35675 Eigenvalues --- 0.35908 0.36065 0.36085 0.36454 0.36975 Eigenvalues --- 0.37337 0.37883 0.38876 0.40107 0.41396 Eigenvalues --- 0.42027 0.42459 0.42530 0.43347 0.44247 Eigenvalues --- 0.44719 0.45700 0.46236 0.46767 0.47608 Eigenvalues --- 0.48487 0.48677 0.49001 0.49642 0.50295 Eigenvalues --- 0.51810 0.52460 0.53218 0.55086 0.59474 Eigenvalues --- 0.60821 0.63551 1.28233 Eigenvalue 1 is 5.28D-05 Eigenvector: D31 D30 D37 D66 D65 1 -0.22703 -0.21429 -0.19254 -0.19026 -0.18576 D32 D36 D34 D50 D33 1 -0.18059 -0.17981 -0.17964 -0.16794 -0.16690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-3.84695889D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01219 0.55229 0.30774 0.00311 0.12467 Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54167 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54002 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46230 0.00000 0.00001 0.00000 0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 -0.00001 0.00000 -0.00001 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00001 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86047 0.00000 0.00000 0.00000 -0.00001 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92756 0.00000 0.00001 0.00000 0.00001 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 -0.00001 0.00000 -0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20842 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 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0.00000 -0.00007 -0.00001 -0.00008 0.06783 D14 -1.58154 0.00000 -0.00004 -0.00001 -0.00005 -1.58159 D15 2.56006 0.00000 -0.00004 -0.00001 -0.00005 2.56001 D16 0.51643 0.00000 -0.00004 -0.00001 -0.00005 0.51638 D17 1.48716 0.00000 0.00003 0.00000 0.00003 1.48719 D18 -0.65442 0.00000 0.00003 0.00000 0.00003 -0.65439 D19 -2.69805 0.00000 0.00003 0.00000 0.00003 -2.69802 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00261 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D23 -3.13528 0.00000 0.00000 0.00000 -0.00001 -3.13529 D24 0.00406 0.00000 -0.00001 0.00000 -0.00001 0.00405 D25 3.13762 0.00000 0.00001 0.00000 0.00001 3.13764 D26 -0.00856 0.00000 0.00001 0.00000 0.00001 -0.00855 D27 -3.13582 0.00000 0.00002 0.00000 0.00002 -3.13579 D28 0.01517 0.00000 0.00000 0.00000 -0.00001 0.01517 D29 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D30 0.95375 0.00000 0.00002 -0.00001 0.00001 0.95376 D31 3.07581 0.00000 0.00001 -0.00001 0.00000 3.07581 D32 -1.09106 0.00000 0.00003 -0.00001 0.00002 -1.09104 D33 3.07765 0.00000 0.00002 0.00000 0.00001 3.07767 D34 -1.08348 0.00000 0.00001 -0.00001 0.00001 -1.08347 D35 1.03284 0.00000 0.00003 0.00000 0.00002 1.03286 D36 -1.11041 0.00000 0.00002 0.00000 0.00002 -1.11039 D37 1.01164 0.00000 0.00002 0.00000 0.00001 1.01166 D38 3.12796 0.00000 0.00004 0.00000 0.00003 3.12799 D39 -1.04277 0.00000 0.00003 0.00000 0.00002 -1.04275 D40 1.08903 0.00000 0.00002 0.00000 0.00002 1.08905 D41 -3.13101 0.00000 0.00002 0.00000 0.00002 -3.13099 D42 3.12798 0.00000 0.00004 0.00000 0.00004 3.12802 D43 -1.02340 0.00000 0.00004 0.00000 0.00004 -1.02337 D44 1.03975 0.00000 0.00003 0.00000 0.00003 1.03977 D45 1.02341 0.00000 0.00002 0.00000 0.00002 1.02343 D46 -3.12797 0.00000 0.00002 0.00000 0.00002 -3.12796 D47 -1.06483 0.00000 0.00001 0.00000 0.00001 -1.06482 D48 -0.02861 0.00000 0.00001 0.00000 0.00001 -0.02860 D49 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13842 D50 2.04360 0.00000 -0.00001 0.00000 0.00000 2.04360 D51 -1.06620 0.00000 -0.00001 0.00000 -0.00001 -1.06622 D52 -2.13094 0.00000 0.00001 0.00001 0.00001 -2.13093 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00727 0.00000 -0.00004 0.00000 -0.00004 1.00723 D55 3.10368 0.00000 -0.00004 0.00000 -0.00004 3.10364 D56 -1.08910 0.00000 -0.00004 0.00000 -0.00004 -1.08913 D57 -1.13132 0.00000 -0.00004 0.00000 -0.00004 -1.13137 D58 0.96509 0.00000 -0.00004 0.00000 -0.00004 0.96505 D59 3.05550 0.00000 -0.00004 0.00000 -0.00004 3.05546 D60 3.08524 0.00000 -0.00004 0.00000 -0.00004 3.08520 D61 -1.10153 0.00000 -0.00004 0.00000 -0.00004 -1.10157 D62 0.98888 0.00000 -0.00004 0.00000 -0.00004 0.98884 D63 2.36969 0.00000 0.00002 0.00000 0.00002 2.36971 D64 -0.78755 0.00000 0.00000 0.00000 0.00000 -0.78755 D65 -1.76450 0.00000 0.00002 0.00000 0.00002 -1.76448 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00003 0.00000 0.00003 0.30968 D68 -2.84759 0.00000 0.00001 0.00000 0.00001 -2.84758 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13762 0.00000 -0.00001 0.00000 -0.00001 3.13761 D71 3.10451 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02640 0.00000 -0.00001 0.00000 -0.00001 -0.02641 D73 2.83193 0.00000 -0.00004 0.00001 -0.00003 2.83190 D74 -0.30741 0.00000 -0.00004 0.00001 -0.00003 -0.30744 D75 -0.32083 0.00000 -0.00003 0.00001 -0.00002 -0.32085 D76 2.82301 0.00000 -0.00003 0.00001 -0.00002 2.82299 D77 3.13267 0.00000 0.00001 0.00000 0.00001 3.13268 D78 -0.02739 0.00000 0.00001 0.00000 0.00001 -0.02738 D79 -0.01115 0.00000 0.00001 0.00000 0.00001 -0.01115 D80 3.11197 0.00000 0.00001 0.00000 0.00001 3.11197 D81 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13633 D82 -0.00130 0.00000 -0.00001 0.00000 -0.00001 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13923 D87 -3.11608 0.00000 -0.00001 0.00000 -0.00001 -3.11609 D88 0.01586 0.00000 -0.00001 0.00000 -0.00001 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14151 D94 0.00329 0.00000 0.00001 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00001 0.00000 0.00001 -0.00396 D96 3.14084 0.00000 0.00000 0.00000 0.00001 3.14085 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10971 0.00000 -0.00001 -0.00001 -0.00002 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02203 0.00000 -0.00001 0.00000 -0.00001 -0.02203 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10883 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13910 0.00000 0.00002 0.00000 0.00002 3.13912 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.00210 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14038 0.00000 -0.00001 0.00000 -0.00002 -3.14039 D114 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00080 0.00000 -0.00001 0.00000 -0.00001 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13172 0.00000 0.00002 0.00000 0.00002 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00001 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.193993D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927887 6.677680 2 9 0 -2.006182 10.812526 2.835520 3 9 0 2.413163 9.468292 0.000840 4 8 0 1.073025 8.393396 4.472323 5 7 0 1.116869 11.170572 5.083994 6 7 0 2.152630 10.907534 5.912805 7 7 0 2.697575 12.553278 4.461025 8 7 0 -0.511491 7.358106 6.486379 9 7 0 3.790013 4.281201 11.977996 10 6 0 3.071317 11.761242 5.500768 11 6 0 1.461876 12.147065 4.227215 12 6 0 -0.104900 10.396324 5.145678 13 6 0 -0.064362 9.169090 4.193961 14 6 0 -1.365216 8.319723 4.372527 15 6 0 -1.374026 7.104585 3.433817 16 6 0 -1.499543 7.859487 5.800691 17 6 0 -2.209291 7.235574 8.040791 18 6 0 -0.891019 7.006882 7.765459 19 6 0 2.997890 4.743549 11.267998 20 6 0 0.109592 6.428525 8.681386 21 6 0 -0.108410 6.397926 10.064243 22 6 0 0.832843 5.842966 10.916273 23 6 0 2.017463 5.315505 10.389350 24 6 0 2.251159 5.348248 9.010227 25 6 0 1.300427 5.902038 8.167176 26 6 0 0.063025 9.652211 2.751844 27 6 0 1.188616 9.324927 1.997861 28 6 0 1.314183 9.798892 0.702239 29 6 0 0.354142 10.599513 0.106102 30 6 0 -0.774466 10.932152 0.846907 31 6 0 -0.898446 10.457619 2.141430 32 1 0 4.042947 11.818877 5.970716 33 1 0 0.791118 12.526696 3.469991 34 1 0 0.903500 7.945459 5.320823 35 1 0 -2.219678 8.957466 4.136202 36 1 0 -2.757837 7.021975 8.946000 37 1 0 -1.011541 6.825004 10.485975 38 1 0 0.658260 5.824762 11.985823 39 1 0 3.169765 4.939657 8.604970 40 1 0 1.475147 5.923650 7.098005 41 1 0 1.961681 8.704693 2.431006 42 1 0 0.486798 10.952828 -0.909185 43 1 0 -1.557592 11.555474 0.432299 44 1 0 -0.946561 11.045012 4.901383 45 1 0 -0.209772 10.061733 6.178063 46 1 0 -0.495111 6.482295 3.614976 47 1 0 -2.270855 6.503556 3.600148 48 1 0 -1.365185 7.427037 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648878 4.244153 4.790149 0.000000 5 N 5.472208 3.864878 5.515124 2.844077 0.000000 6 N 5.994984 5.174402 6.090207 3.092156 1.352375 7 N 7.660896 5.272363 5.430587 4.465860 2.190570 8 N 2.553165 5.243652 7.420828 2.763863 4.376429 9 N 9.348776 12.642743 13.124553 8.979271 10.106255 10 C 7.270109 5.812453 5.994997 4.048859 2.083857 11 C 6.606912 3.968027 5.093429 3.781708 1.344112 12 C 4.096434 3.020750 5.802692 2.419222 1.447751 13 C 4.035567 2.883906 4.879540 1.404576 2.488653 14 C 2.848970 2.997882 5.891265 2.441394 3.846332 15 C 3.717693 3.808728 5.631629 2.954249 5.045780 16 C 1.733180 4.215372 7.178843 2.944100 4.280484 17 C 1.717969 6.319073 9.539020 4.984788 5.940555 18 C 2.539573 6.326991 8.790077 4.077332 5.343986 19 C 8.191497 11.531692 12.231678 7.950327 9.115195 20 C 3.986025 7.607241 9.481481 4.743957 6.036791 21 C 4.704242 8.680131 10.819314 6.053698 7.005879 22 C 6.078560 9.902280 11.609783 6.934470 7.904399 23 C 6.760533 10.171888 11.194791 6.736215 7.952338 24 C 6.292496 9.279564 9.908080 5.590483 7.113465 25 C 4.975474 7.967001 8.980277 4.462120 6.107139 26 C 5.265375 2.373805 3.622844 2.358975 2.975723 27 C 6.429427 3.622342 2.346947 2.646521 3.596633 28 C 7.599839 4.074698 1.344996 4.030771 4.595674 29 C 7.843847 3.614723 2.351661 4.944454 5.068261 30 C 6.924232 2.342225 3.608281 4.796055 4.646170 31 C 5.600345 1.354548 4.065421 3.685211 3.637097 32 H 8.071108 6.887246 6.619732 4.774886 3.125461 33 H 6.764402 3.341530 4.901008 4.262431 2.133118 34 H 4.125934 4.781533 5.735879 0.974340 3.240828 35 H 2.849039 2.275654 6.231001 3.357536 4.114449 36 H 2.453815 7.229885 10.617890 6.047321 6.865806 37 H 4.432297 8.684418 11.342558 6.555096 7.252275 38 H 6.777205 10.756630 12.648905 7.951264 8.742039 39 H 7.114945 9.724586 9.752539 5.779567 7.445532 40 H 4.914988 7.361355 7.988373 3.627059 5.631589 41 H 6.571572 4.511156 2.587011 2.248018 3.719222 42 H 8.878013 4.500828 2.596705 5.987903 6.030141 43 H 7.363714 2.555127 4.506593 5.765473 5.379512 44 H 4.130280 2.333375 6.147285 3.360638 2.075296 45 H 3.542419 3.868252 6.737212 2.708960 2.046090 46 H 4.208189 4.652074 5.516903 2.616563 5.170729 47 H 3.467171 4.384282 6.609440 3.938745 5.954788 48 H 4.613274 3.474287 4.914464 3.348687 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474926 6.433504 0.000000 9 N 9.131037 11.230562 7.624182 0.000000 10 C 1.320067 1.359437 5.761557 9.920787 0.000000 11 C 2.203359 1.321600 5.650851 11.285683 2.088324 12 C 2.438496 3.602092 3.345678 9.962211 3.475262 13 C 3.300252 4.376339 2.955463 9.966888 4.273111 14 C 4.630816 5.868312 2.474251 10.036394 5.727111 15 C 5.748487 6.879051 3.182196 10.375056 6.761495 16 C 4.758311 6.437559 1.302996 8.884967 6.017176 17 C 6.085882 8.072795 2.305154 7.760254 7.403931 18 C 5.283106 7.386460 1.379654 6.861987 6.590362 19 C 8.208975 10.364214 6.481940 1.159880 9.083741 20 C 5.648058 7.875385 2.463315 5.387406 6.879390 21 C 6.533246 8.783960 3.726330 4.831218 7.726650 22 C 7.240605 9.496090 4.871021 3.508735 8.328531 23 C 7.164392 9.380455 5.079470 2.595287 8.158208 24 C 6.364698 8.532700 4.247538 3.509176 7.356320 25 C 5.555485 7.741225 2.868494 4.831926 6.676529 26 C 3.991736 4.275318 4.420377 11.307522 4.588509 27 C 4.331369 4.332018 5.187055 11.480833 4.663748 28 C 5.392781 4.860955 6.538104 12.795208 5.473958 29 C 6.086644 5.317352 7.208604 13.880495 6.151022 30 C 5.850797 5.267349 6.681811 13.746664 6.093920 31 C 4.871833 4.764837 5.351196 12.525487 5.361306 32 H 2.099333 2.151403 6.395881 9.641989 1.080850 33 H 3.231523 2.148821 6.124517 12.221608 3.147901 34 H 3.268739 5.018959 1.925021 8.128757 4.392267 35 H 5.106482 6.100389 3.316502 10.930580 6.141484 36 H 6.957767 8.970609 3.347953 7.718755 8.264945 37 H 6.898761 9.103333 4.065835 5.634889 8.117171 38 H 8.059110 10.298267 5.827808 3.491492 9.117048 39 H 6.625546 8.681155 4.887634 3.492217 7.495317 40 H 5.167473 7.238782 2.525566 5.645401 6.259106 41 H 4.124548 4.412949 4.937197 10.679658 4.471825 42 H 7.022578 6.023963 8.283295 14.882919 6.958504 43 H 6.649926 5.944130 7.440706 14.656570 6.867206 44 H 3.262952 3.968439 4.036678 10.874866 4.124996 45 H 2.523228 4.196269 2.737826 9.113290 3.756674 46 H 5.645643 6.911286 3.002044 9.651279 6.644012 47 H 6.656622 7.875629 3.486537 10.576451 7.732685 48 H 6.074307 6.860935 4.184703 11.331242 6.938526 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346467 1.553548 0.000000 14 C 4.760473 2.549201 1.563819 0.000000 15 C 5.839386 3.921313 2.560317 1.535518 0.000000 16 C 5.443266 2.968099 2.521187 1.506490 2.487514 17 C 7.221050 4.774985 4.810125 3.917141 4.683912 18 C 6.669090 4.355405 4.256066 3.668842 4.359583 19 C 10.331699 8.891793 8.888464 8.909166 9.276989 20 C 7.373602 5.318897 5.260982 4.931323 5.495012 21 C 8.342019 6.338729 6.491648 6.137466 6.787024 22 C 9.213079 7.410276 7.553644 7.333920 7.902474 23 C 9.216875 7.603634 7.587289 7.527948 7.942446 24 C 8.350094 6.780031 6.569390 6.589089 6.879174 25 C 7.385777 5.594908 5.321908 5.229742 5.568079 26 C 3.218354 2.512437 1.526216 2.538111 3.003432 27 C 3.606820 3.567888 2.533198 3.629261 3.682258 28 C 4.238064 4.702645 3.806463 4.778927 4.684793 29 C 4.539335 5.064516 4.351074 5.133811 5.125893 30 C 4.231279 4.383476 3.849079 4.427614 4.658524 31 C 3.574332 3.107890 2.562985 3.125103 3.624815 32 H 3.132001 4.461948 5.200790 6.636754 7.616036 33 H 1.080474 2.854691 3.539704 4.812793 5.838532 34 H 4.377357 2.655991 1.924538 2.487250 3.074896 35 H 4.871926 2.749843 2.166451 1.092095 2.154447 36 H 8.144904 5.732954 5.869139 4.953806 5.683830 37 H 8.579871 6.488074 6.780953 6.303452 7.067000 38 H 10.040583 8.262516 8.509983 8.263265 8.882845 39 H 8.603972 7.243296 6.914092 7.064309 7.216215 40 H 6.853649 5.129614 4.619138 4.608368 4.789433 41 H 3.914856 3.808124 2.725531 3.871169 3.833134 42 H 5.362797 6.109105 5.433931 6.185442 6.093711 43 H 4.885545 5.066545 4.698369 5.102205 5.371520 44 H 2.733055 1.090353 2.190389 2.807518 4.226517 45 H 3.308900 1.090306 2.180508 2.762174 4.198940 46 H 6.024471 4.220774 2.782020 2.169588 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800460 4.242324 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034751 2.503540 3.719555 1.400270 22 C 5.972902 4.411613 3.775450 2.453540 2.420886 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538521 4.939374 3.764811 2.453731 2.421042 25 C 4.155922 3.756648 2.486863 3.720024 1.399888 26 C 3.866645 6.243116 5.748417 10.258327 6.749354 27 C 4.882134 7.240730 6.554648 10.497521 7.363623 28 C 6.137798 8.534624 7.908686 11.833285 8.745125 29 C 6.585760 8.991471 8.551209 12.879039 9.538995 30 C 5.874264 8.214339 7.955356 12.693645 9.079828 31 C 4.527891 6.848529 6.598284 11.451039 7.747307 32 H 6.813580 8.023861 7.121827 8.900203 7.202424 33 H 5.697555 7.608590 7.193676 11.236376 8.050516 34 H 2.451996 4.194238 3.174504 7.071604 3.771573 35 H 2.120065 4.267415 4.329159 9.789925 5.699100 36 H 3.489656 1.079783 2.208826 6.611451 2.940128 37 H 4.822882 2.753561 2.729251 4.584708 2.161175 38 H 6.859452 5.077058 4.648564 2.675474 3.403656 39 H 6.179953 5.875693 4.633375 2.675765 3.404001 40 H 3.778792 4.023067 2.686564 4.593499 2.150984 41 H 4.904000 7.143178 6.283060 9.739446 6.904956 42 H 7.650931 10.059271 9.629036 13.897644 10.610874 43 H 6.517923 8.773562 8.655013 13.585548 9.854569 44 H 3.355907 5.095310 4.951011 9.787794 6.059359 45 H 2.579885 3.931285 3.509421 8.029920 4.423666 46 H 2.771803 4.805588 4.202195 8.590287 5.102652 47 H 2.697380 4.500994 4.416684 9.468538 5.611695 48 H 3.440365 5.716440 5.412406 10.249477 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005681 9.042171 8.997685 7.904390 6.702296 27 C 8.678487 9.580641 9.336998 8.131190 7.056140 28 C 10.061683 10.963919 10.697453 9.471474 8.420864 29 C 10.818126 11.820054 11.680435 10.509895 9.377773 30 C 10.293790 11.396288 11.419274 10.342832 9.121050 31 C 8.937351 10.064306 10.147515 9.121736 7.867527 32 H 7.960995 8.394928 8.119160 7.370086 6.881485 33 H 9.047383 10.006053 10.068899 9.184555 8.136893 34 H 5.091056 5.977836 5.817864 4.708863 3.526307 35 H 6.793406 8.061473 8.385649 7.534651 6.162429 36 H 2.942680 4.262044 5.272455 5.281622 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238492 9.025713 8.650141 7.391594 6.418393 42 H 11.896114 12.886888 12.719247 11.529051 10.418867 43 H 11.021559 12.176232 12.282552 11.252426 9.997896 44 H 6.996644 8.149015 8.469384 7.717586 6.493422 45 H 5.341924 6.429282 6.724745 6.024473 4.851837 46 H 6.461400 7.448565 7.318918 6.159285 4.927796 47 H 6.817026 7.974647 8.117536 7.145089 5.828689 48 H 7.844016 8.946145 8.937916 7.824531 6.542467 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558359 5.490953 6.267642 7.034758 7.088524 33 H 3.050987 3.546336 3.921092 3.901376 3.445896 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758595 4.040297 4.998827 5.055944 4.099693 36 H 7.296778 8.315932 9.604802 10.031301 9.209699 37 H 8.304491 9.118025 10.486873 11.128961 10.480291 38 H 10.013492 10.596783 11.980952 12.806971 12.337487 39 H 8.131364 8.173703 9.460894 10.592094 10.566669 40 H 5.897912 6.136958 7.479922 8.485697 8.319980 41 H 2.146071 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993509 4.929157 4.988488 4.059696 45 H 3.461372 4.469055 5.690006 6.121757 5.431181 46 H 3.332399 3.678391 4.770472 5.475848 5.247997 47 H 4.010067 4.742931 5.666535 5.989643 5.425124 48 H 2.668693 3.205910 3.956529 4.270604 3.875140 31 32 33 34 35 31 C 0.000000 32 H 6.397954 0.000000 33 H 2.983418 4.162814 0.000000 34 H 4.434693 5.028106 4.942261 0.000000 35 H 2.824045 7.125558 4.716793 3.490233 0.000000 36 H 7.846220 8.838170 8.537196 5.234513 5.212476 37 H 9.101655 8.418680 9.218617 5.621530 6.806365 38 H 10.990850 9.141501 10.837572 6.998552 8.928209 39 H 9.422080 7.417911 9.465153 4.995640 8.072098 40 H 7.124497 6.528253 7.565091 2.751884 5.623882 41 H 3.367036 5.153577 4.130063 3.169735 4.522759 42 H 3.386796 7.792899 4.663353 6.930434 6.063202 43 H 2.135623 7.880956 3.960717 6.556436 4.572406 44 H 2.822178 5.161155 2.695144 3.633990 2.562065 45 H 4.114049 4.606101 3.796245 2.540246 3.070557 46 H 4.258782 7.390709 6.181440 2.647050 3.061419 47 H 4.432379 8.586985 6.758020 3.887973 2.512299 48 H 3.076392 7.832995 5.641098 3.742178 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726897 2.457287 0.000000 39 H 6.291964 4.957421 4.303631 0.000000 40 H 4.747584 4.298185 4.956597 2.472026 0.000000 41 H 8.218913 8.789527 10.064165 7.331629 5.454520 42 H 11.095222 12.212028 13.878317 11.570466 9.507079 43 H 9.719893 11.124384 13.085678 11.528637 9.238321 44 H 5.985355 7.000026 8.945152 8.242332 6.076032 45 H 4.836760 5.447693 7.241235 6.599000 4.561685 46 H 5.816442 6.898896 8.475475 6.380523 4.040481 47 H 5.392962 7.007411 8.908424 7.556081 5.157889 48 H 6.714261 8.125769 9.936623 8.085509 5.700046 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476351 5.985459 4.539454 0.000000 45 H 4.538413 7.176931 6.087830 1.771894 0.000000 46 H 3.518048 6.435670 6.082389 4.762041 4.411712 47 H 4.911848 6.909035 6.005488 4.906301 4.853280 48 H 3.564000 5.171786 4.573250 4.423882 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663395510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238828484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000012 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2834 1745. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000023 0.000001995 0.000001380 2 9 0.000000527 0.000001890 0.000001337 3 9 -0.000001478 -0.000000596 -0.000000727 4 8 -0.000000332 -0.000000432 -0.000000265 5 7 0.000001795 -0.000000345 0.000000255 6 7 0.000001850 -0.000001456 -0.000000310 7 7 0.000002403 -0.000001368 -0.000000582 8 7 -0.000000228 0.000000071 0.000000067 9 7 -0.000000078 -0.000003136 -0.000002106 10 6 0.000001654 -0.000001788 -0.000000638 11 6 0.000001684 -0.000000504 -0.000000155 12 6 0.000001174 0.000000400 0.000000431 13 6 0.000000046 0.000000482 0.000000282 14 6 -0.000000700 0.000001323 0.000000591 15 6 -0.000001739 0.000001292 0.000000489 16 6 -0.000000274 0.000001112 0.000000665 17 6 0.000000048 0.000001205 0.000000644 18 6 -0.000000137 0.000000855 0.000000487 19 6 -0.000000067 -0.000002318 -0.000001376 20 6 0.000000000 -0.000000311 -0.000000133 21 6 0.000000453 -0.000000342 0.000000120 22 6 0.000000432 -0.000001062 -0.000000497 23 6 -0.000000091 -0.000001852 -0.000001211 24 6 -0.000000639 -0.000001773 -0.000001333 25 6 -0.000000374 -0.000001060 -0.000000804 26 6 -0.000000519 0.000000586 0.000000117 27 6 -0.000000994 -0.000000106 -0.000000063 28 6 -0.000001076 0.000000026 -0.000000277 29 6 -0.000000915 0.000000788 0.000000264 30 6 -0.000000380 0.000001308 0.000000856 31 6 -0.000000123 0.000001132 0.000000730 32 1 0.000002246 -0.000002469 -0.000001101 33 1 0.000001737 -0.000000024 0.000000312 34 1 -0.000000404 -0.000000289 -0.000000453 35 1 -0.000000321 0.000001872 0.000001015 36 1 0.000000524 0.000001536 0.000001070 37 1 0.000000989 0.000000202 0.000000298 38 1 0.000000901 -0.000001091 -0.000000493 39 1 -0.000001014 -0.000002196 -0.000001620 40 1 -0.000001014 -0.000000908 -0.000000789 41 1 -0.000001079 -0.000000639 -0.000000630 42 1 -0.000001000 0.000000744 0.000000239 43 1 -0.000000077 0.000001872 0.000001199 44 1 0.000001385 0.000000912 0.000000792 45 1 0.000001205 0.000000215 0.000000462 46 1 -0.000002026 0.000000763 0.000000118 47 1 -0.000002022 0.000001958 0.000000787 48 1 -0.000001977 0.000001531 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000343 RMS 0.000000082 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= -6.59D-10 DEPred=-6.19D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00003 0.00165 0.00215 0.00311 0.00435 Eigenvalues --- 0.00541 0.00746 0.00959 0.01129 0.01485 Eigenvalues --- 0.01554 0.01632 0.01834 0.01915 0.01950 Eigenvalues --- 0.02063 0.02115 0.02140 0.02152 0.02154 Eigenvalues --- 0.02193 0.02212 0.02217 0.02231 0.02252 Eigenvalues --- 0.02305 0.02389 0.02420 0.02542 0.02683 Eigenvalues --- 0.02834 0.03093 0.03400 0.03647 0.04195 Eigenvalues --- 0.04479 0.04830 0.05191 0.05349 0.05458 Eigenvalues --- 0.05558 0.05753 0.06050 0.06135 0.06950 Eigenvalues --- 0.07807 0.07893 0.08332 0.09152 0.11377 Eigenvalues --- 0.11835 0.12993 0.13095 0.13496 0.14384 Eigenvalues --- 0.14755 0.15323 0.15668 0.15743 0.15844 Eigenvalues --- 0.15953 0.15994 0.16027 0.16111 0.17206 Eigenvalues --- 0.17662 0.19088 0.19515 0.19882 0.21040 Eigenvalues --- 0.21488 0.21967 0.22172 0.22429 0.22763 Eigenvalues --- 0.22995 0.23129 0.23716 0.23796 0.24567 Eigenvalues --- 0.24815 0.25088 0.25596 0.26088 0.27900 Eigenvalues --- 0.28060 0.28192 0.28960 0.29475 0.30750 Eigenvalues --- 0.30987 0.31941 0.33289 0.33716 0.34285 Eigenvalues --- 0.34394 0.34614 0.34808 0.34869 0.35056 Eigenvalues --- 0.35342 0.35498 0.35543 0.35580 0.35626 Eigenvalues --- 0.35771 0.35897 0.36202 0.36278 0.36782 Eigenvalues --- 0.37050 0.38104 0.38541 0.40695 0.41340 Eigenvalues --- 0.42066 0.42402 0.43023 0.43396 0.44149 Eigenvalues --- 0.45607 0.46098 0.46393 0.47266 0.47811 Eigenvalues --- 0.48212 0.48712 0.49204 0.49951 0.50382 Eigenvalues --- 0.51541 0.52124 0.53423 0.55336 0.59803 Eigenvalues --- 0.61520 0.65814 1.28734 Eigenvalue 1 is 2.83D-05 Eigenvector: D73 D75 D74 D50 D36 1 0.30159 0.25178 0.23678 0.21445 0.20787 D30 D33 D76 D121 D5 1 0.20726 0.20023 0.18697 0.16892 -0.16421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-3.17796741D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36359 0.01712 0.20076 0.40171 0.01682 Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 -0.00001 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 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0.00000 0.00000 -0.00001 3.10882 D107 -3.13280 0.00000 0.00000 0.00001 0.00002 -3.13278 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00007 D121 3.13174 0.00000 0.00000 -0.00002 -0.00002 3.13172 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.028291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927884 6.677675 2 9 0 -2.006197 10.812519 2.835522 3 9 0 2.413173 9.468334 0.000856 4 8 0 1.073026 8.393402 4.472313 5 7 0 1.116875 11.170564 5.084002 6 7 0 2.152633 10.907516 5.912814 7 7 0 2.697599 12.553251 4.461031 8 7 0 -0.511494 7.358100 6.486376 9 7 0 3.790035 4.281244 11.977990 10 6 0 3.071330 11.761214 5.500776 11 6 0 1.461897 12.147050 4.227220 12 6 0 -0.104900 10.396323 5.145678 13 6 0 -0.064365 9.169089 4.193961 14 6 0 -1.365217 8.319717 4.372525 15 6 0 -1.374023 7.104576 3.433821 16 6 0 -1.499546 7.859482 5.800688 17 6 0 -2.209298 7.235563 8.040783 18 6 0 -0.891025 7.006876 7.765453 19 6 0 2.997897 4.743574 11.267998 20 6 0 0.109584 6.428523 8.681381 21 6 0 -0.108410 6.397938 10.064239 22 6 0 0.832847 5.842986 10.916270 23 6 0 2.017464 5.315518 10.389348 24 6 0 2.251150 5.348246 9.010223 25 6 0 1.300414 5.902030 8.167172 26 6 0 0.063015 9.652211 2.751844 27 6 0 1.188615 9.324942 1.997866 28 6 0 1.314183 9.798913 0.702247 29 6 0 0.354137 10.599526 0.106110 30 6 0 -0.774481 10.932148 0.846908 31 6 0 -0.898462 10.457612 2.141429 32 1 0 4.042959 11.818839 5.970725 33 1 0 0.791145 12.526682 3.469991 34 1 0 0.903504 7.945449 5.320807 35 1 0 -2.219677 8.957460 4.136193 36 1 0 -2.757849 7.021957 8.945989 37 1 0 -1.011538 6.825025 10.485971 38 1 0 0.658270 5.824795 11.985821 39 1 0 3.169753 4.939653 8.604965 40 1 0 1.475126 5.923632 7.097999 41 1 0 1.961684 8.704717 2.431016 42 1 0 0.486797 10.952846 -0.909175 43 1 0 -1.557608 11.555467 0.432299 44 1 0 -0.946556 11.045018 4.901379 45 1 0 -0.209780 10.061729 6.178062 46 1 0 -0.495105 6.482290 3.614978 47 1 0 -2.270850 6.503546 3.600156 48 1 0 -1.365186 7.427032 2.390264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728036 5.419686 0.000000 4 O 4.648886 4.244152 4.790136 0.000000 5 N 5.472210 3.864899 5.515102 2.844067 0.000000 6 N 5.994982 5.174420 6.090187 3.092146 1.352375 7 N 7.660901 5.272393 5.430540 4.465838 2.190572 8 N 2.553167 5.243652 7.420832 2.763875 4.376428 9 N 9.348777 12.642729 13.124534 8.979263 10.106216 10 C 7.270109 5.812477 5.994964 4.048841 2.083858 11 C 6.606919 3.968057 5.093388 3.781688 1.344113 12 C 4.096437 3.020757 5.802676 2.419219 1.447752 13 C 4.035565 2.883908 4.879536 1.404574 2.488655 14 C 2.848969 2.997882 5.891269 2.441396 3.846337 15 C 3.717690 3.808733 5.631648 2.954249 5.045784 16 C 1.733180 4.215369 7.178846 2.944108 4.280487 17 C 1.717968 6.319067 9.539022 4.984798 5.940557 18 C 2.539572 6.326986 8.790078 4.077342 5.343982 19 C 8.191497 11.531683 12.231670 7.950328 9.115166 20 C 3.986022 7.607235 9.481482 4.743967 6.036782 21 C 4.704240 8.680119 10.819307 6.053702 7.005858 22 C 6.078559 9.902268 11.609774 6.934471 7.904373 23 C 6.760532 10.171881 11.194787 6.736219 7.952316 24 C 6.292491 9.279559 9.908081 5.590490 7.113451 25 C 4.975468 7.966998 8.980282 4.462132 6.107133 26 C 5.265369 2.373806 3.622843 2.358969 2.975731 27 C 6.429425 3.622344 2.346946 2.646510 3.596624 28 C 7.599837 4.074700 1.344995 4.030759 4.595664 29 C 7.843841 3.614724 2.351660 4.944442 5.068260 30 C 6.924224 2.342226 3.608281 4.796048 4.646185 31 C 5.600335 1.354548 4.065422 3.685207 3.637117 32 H 8.071104 6.887269 6.619699 4.774868 3.125461 33 H 6.764409 3.341561 4.900956 4.262407 2.133117 34 H 4.125945 4.781537 5.735866 0.974341 3.240829 35 H 2.849043 2.275645 6.230996 3.357534 4.114457 36 H 2.453814 7.229879 10.617893 6.047334 6.865813 37 H 4.432295 8.684401 11.342547 6.555097 7.252250 38 H 6.777204 10.756614 12.648892 7.951262 8.742007 39 H 7.114939 9.724582 9.752541 5.779573 7.445519 40 H 4.914979 7.361354 7.988384 3.627075 5.631591 41 H 6.571572 4.511157 2.587012 2.248005 3.719199 42 H 8.878009 4.500830 2.596701 5.987890 6.030138 43 H 7.363706 2.555129 4.506592 5.765467 5.379531 44 H 4.130291 2.333380 6.147263 3.360636 2.075298 45 H 3.542416 3.868252 6.737201 2.708964 2.046093 46 H 4.208191 4.652078 5.516922 2.616564 5.170728 47 H 3.467165 4.384285 6.609464 3.938746 5.954792 48 H 4.613267 3.474287 4.914487 3.348683 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474919 6.433498 0.000000 9 N 9.130987 11.230503 7.624173 0.000000 10 C 1.320068 1.359437 5.761550 9.920726 0.000000 11 C 2.203359 1.321600 5.650850 11.285636 2.088323 12 C 2.438498 3.602094 3.345682 9.962188 3.475264 13 C 3.300253 4.376337 2.955465 9.966873 4.273110 14 C 4.630817 5.868315 2.474250 10.036383 5.727111 15 C 5.748484 6.879050 3.182189 10.375043 6.761490 16 C 4.758308 6.437560 1.302996 8.884960 6.017173 17 C 6.085880 8.072798 2.305154 7.760257 7.403930 18 C 5.283098 7.386454 1.379652 6.861987 6.590353 19 C 8.208937 10.364171 6.481935 1.159880 9.083695 20 C 5.648044 7.875372 2.463311 5.387407 6.879374 21 C 6.533218 8.783935 3.726324 4.831223 7.726621 22 C 7.240571 9.496056 4.871014 3.508739 8.328494 23 C 7.164362 9.380422 5.079465 2.595287 8.158172 24 C 6.364678 8.532676 4.247531 3.509174 7.356295 25 C 5.555474 7.741211 2.868488 4.831925 6.676515 26 C 3.991744 4.275322 4.420377 11.307508 4.588516 27 C 4.331361 4.331997 5.187057 11.480817 4.663735 28 C 5.392773 4.860933 6.538105 12.795190 5.473945 29 C 6.086646 5.317348 7.208602 13.880476 6.151023 30 C 5.850813 5.267371 6.681810 13.746648 6.093940 31 C 4.871852 4.764862 5.351195 12.525472 5.361328 32 H 2.099332 2.151402 6.395869 9.641916 1.080849 33 H 3.231522 2.148821 6.124515 12.221565 3.147900 34 H 3.268737 5.018948 1.925033 8.128748 4.392258 35 H 5.106487 6.100397 3.316505 10.930573 6.141489 36 H 6.957770 8.970618 3.347955 7.718765 8.264950 37 H 6.898730 9.103306 4.065830 5.634895 8.117139 38 H 8.059069 10.298226 5.827801 3.491499 9.117003 39 H 6.625527 8.681129 4.887626 3.492213 7.495291 40 H 5.167473 7.238777 2.525557 5.645402 6.259101 41 H 4.124525 4.412907 4.937199 10.679639 4.471792 42 H 7.022578 6.023956 8.283294 14.882899 6.958501 43 H 6.649946 5.944160 7.440705 14.656555 6.867231 44 H 3.262956 3.968443 4.036689 10.874850 4.125000 45 H 2.523234 4.196276 2.737828 9.113270 3.756680 46 H 5.645635 6.911276 3.002039 9.651269 6.644000 47 H 6.656617 7.875629 3.486526 10.576439 7.732679 48 H 6.074305 6.860934 4.184696 11.331230 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346465 1.553548 0.000000 14 C 4.760479 2.549207 1.563820 0.000000 15 C 5.839389 3.921317 2.560319 1.535517 0.000000 16 C 5.443270 2.968104 2.521188 1.506489 2.487509 17 C 7.221055 4.774990 4.810125 3.917139 4.683903 18 C 6.669087 4.355406 4.256065 3.668837 4.359573 19 C 10.331666 8.891778 8.888456 8.909159 9.276979 20 C 7.373592 5.318895 5.260980 4.931318 5.495000 21 C 8.341999 6.338717 6.491640 6.137459 6.787014 22 C 9.213051 7.410261 7.553635 7.333913 7.902464 23 C 9.216850 7.603623 7.587283 7.527941 7.942435 24 C 8.350076 6.780026 6.569386 6.589081 6.879159 25 C 7.385768 5.594908 5.321908 5.229736 5.568064 26 C 3.218357 2.512436 1.526215 2.538108 3.003434 27 C 3.606799 3.567878 2.533196 3.629262 3.682269 28 C 4.238042 4.702634 3.806460 4.778927 4.684805 29 C 4.539329 5.064509 4.351070 5.133810 5.125902 30 C 4.231298 4.383477 3.849078 4.427612 4.658528 31 C 3.574355 3.107894 2.562985 3.125099 3.624816 32 H 3.131999 4.461949 5.200787 6.636751 7.616026 33 H 1.080474 2.854690 3.539698 4.812798 5.838536 34 H 4.377349 2.655999 1.924539 2.487249 3.074884 35 H 4.871936 2.749850 2.166447 1.092095 2.154446 36 H 8.144914 5.732962 5.869140 4.953804 5.683819 37 H 8.579848 6.488058 6.780942 6.303444 7.066991 38 H 10.040549 8.262497 8.509971 8.263257 8.882836 39 H 8.603953 7.243291 6.914088 7.064300 7.216199 40 H 6.853647 5.129619 4.619141 4.608359 4.789413 41 H 3.914818 3.808109 2.725526 3.871170 3.833146 42 H 5.362788 6.109097 5.433927 6.185441 6.093722 43 H 4.885571 5.066549 4.698369 5.102203 5.371524 44 H 2.733059 1.090354 2.190390 2.807531 4.226528 45 H 3.308905 1.090307 2.180507 2.762174 4.198938 46 H 6.024467 4.220777 2.782022 2.169587 1.092041 47 H 6.795274 4.715262 3.510884 2.171452 1.092339 48 H 5.800463 4.242325 2.824929 2.173994 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226553 1.365997 0.000000 19 C 7.734814 6.613607 5.702111 0.000000 20 C 3.596573 2.537497 1.474664 4.227528 0.000000 21 C 4.716910 3.034752 2.503539 3.719556 1.400269 22 C 5.972896 4.411614 3.775450 2.453541 2.420886 23 C 6.316401 5.202677 4.266712 1.435407 2.792121 24 C 5.538514 4.939370 3.764807 2.453734 2.421041 25 C 4.155916 3.756642 2.486859 3.720026 1.399887 26 C 3.866642 6.243113 5.748414 10.258320 6.749351 27 C 4.882134 7.240729 6.554646 10.497513 7.363622 28 C 6.137798 8.534623 7.908685 11.833277 8.745123 29 C 6.585757 8.991466 8.551204 12.879029 9.538991 30 C 5.874261 8.214334 7.955351 12.693637 9.079823 31 C 4.527887 6.848523 6.598278 11.451031 7.747302 32 H 6.813574 8.023856 7.121814 8.900148 7.202403 33 H 5.697558 7.608596 7.193674 11.236345 8.050507 34 H 2.452004 4.194251 3.174516 7.071603 3.771583 35 H 2.120068 4.267419 4.329160 9.789922 5.699098 36 H 3.489655 1.079785 2.208829 6.611457 2.940128 37 H 4.822876 2.753564 2.729251 4.584710 2.161173 38 H 6.859446 5.077060 4.648563 2.675475 3.403655 39 H 6.179945 5.875687 4.633370 2.675767 3.403999 40 H 3.778783 4.023056 2.686556 4.593502 2.150981 41 H 4.904001 7.143178 6.283059 9.739438 6.904955 42 H 7.650929 10.059268 9.629031 13.897634 10.610870 43 H 6.517920 8.773557 8.655008 13.585540 9.854565 44 H 3.355919 5.095323 4.951019 9.787785 6.059362 45 H 2.579884 3.931287 3.509421 8.029908 4.423663 46 H 2.771801 4.805582 4.202188 8.590280 5.102644 47 H 2.697372 4.500979 4.416668 9.468527 5.611679 48 H 3.440358 5.716429 5.412395 10.249469 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407628 1.399710 0.000000 24 C 2.789324 2.426802 1.399167 0.000000 25 C 2.414451 2.789202 2.407536 1.386114 0.000000 26 C 8.005673 9.042161 8.997680 7.904388 6.702297 27 C 8.678479 9.580632 9.336993 8.131189 7.056143 28 C 10.061675 10.963909 10.697447 9.471473 8.420866 29 C 10.818115 11.820042 11.680427 10.509891 9.377772 30 C 10.293780 11.396277 11.419267 10.342830 9.121049 31 C 8.937340 10.064295 10.147508 9.121733 7.867525 32 H 7.960961 8.394883 8.119116 7.370054 6.881465 33 H 9.047365 10.006028 10.068876 9.184538 8.136884 34 H 5.091062 5.977838 5.817865 4.708864 3.526314 35 H 6.793404 8.061470 8.385646 7.534646 6.162425 36 H 2.942688 4.262051 5.272461 5.281620 4.281389 37 H 1.084389 2.133380 3.385676 3.873479 3.402039 38 H 2.146804 1.083858 2.157661 3.408600 3.873035 39 H 3.873298 3.408706 2.157097 1.083981 2.147618 40 H 3.395753 3.872754 3.390710 2.142402 1.083569 41 H 8.238484 9.025703 8.650135 7.391593 6.418396 42 H 11.896103 12.886876 12.719239 11.529047 10.418866 43 H 11.021550 12.176221 12.282546 11.252423 9.997895 44 H 6.996639 8.149007 8.469380 7.717586 6.493427 45 H 5.341911 6.429267 6.724736 6.024470 4.851839 46 H 6.461394 7.448559 7.318910 6.159272 4.927784 47 H 6.817013 7.974635 8.117523 7.145070 5.828669 48 H 7.844005 8.946135 8.937906 7.824519 6.542455 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825255 2.428921 1.384936 0.000000 30 C 2.443035 2.785958 2.380686 1.390394 0.000000 31 C 1.394889 2.378959 2.720465 2.394090 1.384320 32 H 5.558365 5.490939 6.267630 7.034760 7.088544 33 H 3.050982 3.546305 3.921058 3.901359 3.445909 34 H 3.196721 3.609186 4.993504 5.876988 5.634872 35 H 2.758584 4.040289 4.998819 5.055933 4.099681 36 H 7.296776 8.315932 9.604802 10.031297 9.209694 37 H 8.304478 9.118014 10.486860 11.128946 10.480277 38 H 10.013480 10.596770 11.980938 12.806954 12.337473 39 H 8.131362 8.173703 9.460893 10.592091 10.566666 40 H 5.897916 6.136966 7.479929 8.485700 8.319982 41 H 2.146071 1.081635 2.145965 3.402895 3.867486 42 H 3.908235 3.404924 2.147745 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753115 3.993495 4.929141 4.988473 4.059691 45 H 3.461371 4.469049 5.689998 6.121750 5.431181 46 H 3.332402 3.678401 4.770484 5.475856 5.248000 47 H 4.010069 4.742943 5.666550 5.989655 5.425128 48 H 2.668693 3.205922 3.956544 4.270614 3.875141 31 32 33 34 35 31 C 0.000000 32 H 6.397976 0.000000 33 H 2.983437 4.162813 0.000000 34 H 4.434691 5.028094 4.942251 0.000000 35 H 2.824030 7.125561 4.716802 3.490235 0.000000 36 H 7.846214 8.838171 8.537208 5.234529 5.212480 37 H 9.101640 8.418644 9.218597 5.621535 6.806362 38 H 10.990835 9.141448 10.837542 6.998552 8.928205 39 H 9.422078 7.417878 9.465134 4.995637 8.072092 40 H 7.124498 6.528245 7.565087 2.751891 5.623875 41 H 3.367037 5.153543 4.130019 3.169720 4.522753 42 H 3.386796 7.792898 4.663334 6.930422 6.063193 43 H 2.135623 7.880983 3.960742 6.556433 4.572396 44 H 2.822177 5.161159 2.695145 3.634002 2.562079 45 H 4.114050 4.606106 3.796247 2.540262 3.070559 46 H 4.258783 7.390692 6.181435 2.647035 3.061418 47 H 4.432378 8.586975 6.758027 3.887962 2.512299 48 H 3.076389 7.832988 5.641100 3.742164 2.473991 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726907 2.457289 0.000000 39 H 6.291960 4.957419 4.303629 0.000000 40 H 4.747575 4.298181 4.956595 2.472029 0.000000 41 H 8.218914 8.789516 10.064152 7.331629 5.454530 42 H 11.095219 12.212013 13.878301 11.570462 9.507082 43 H 9.719888 11.124370 13.085664 11.528635 9.238322 44 H 5.985372 7.000016 8.945139 8.242332 6.076040 45 H 4.836765 5.447674 7.241215 6.598998 4.561692 46 H 5.816436 6.898892 8.475470 6.380508 4.040463 47 H 5.392944 7.007401 8.908413 7.556060 5.157862 48 H 6.714249 8.125759 9.936612 8.085496 5.700031 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476334 5.985444 4.539452 0.000000 45 H 4.538402 7.176924 6.087831 1.771896 0.000000 46 H 3.518062 6.435679 6.082392 4.762050 4.411711 47 H 4.911862 6.909049 6.005493 4.906313 4.853275 48 H 3.564015 5.171798 4.573251 4.423887 4.756470 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729701 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4673736184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4249168963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3662 3565. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3662 3565. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000573 0.000001430 0.000000792 2 9 0.000000547 0.000001297 0.000000893 3 9 -0.000001085 -0.000001010 -0.000001218 4 8 -0.000000144 -0.000002991 0.000002395 5 7 0.000002142 -0.000000456 -0.000000763 6 7 0.000002193 -0.000001111 -0.000000099 7 7 0.000001622 -0.000001427 -0.000000655 8 7 -0.000000676 0.000001026 -0.000001884 9 7 -0.000000123 -0.000003774 -0.000001395 10 6 0.000001184 -0.000002756 0.000000010 11 6 0.000000990 -0.000000821 -0.000000304 12 6 -0.000000215 0.000001042 0.000000785 13 6 0.000000049 0.000000244 -0.000000831 14 6 -0.000000093 0.000002460 0.000001696 15 6 -0.000002521 0.000002194 -0.000000412 16 6 -0.000000679 0.000002047 0.000000729 17 6 -0.000000631 0.000001485 0.000001298 18 6 -0.000001381 0.000000181 0.000002167 19 6 0.000000165 -0.000001444 -0.000002685 20 6 0.000000231 -0.000000364 0.000000452 21 6 0.000000380 -0.000000352 0.000001109 22 6 0.000000144 -0.000001047 -0.000000584 23 6 -0.000001283 -0.000001574 -0.000001263 24 6 -0.000000249 -0.000001628 -0.000001252 25 6 0.000000842 -0.000001747 -0.000001168 26 6 -0.000000690 0.000001415 -0.000000256 27 6 -0.000001436 -0.000000303 0.000000346 28 6 -0.000000980 0.000000373 0.000000192 29 6 -0.000001510 0.000000904 -0.000000963 30 6 -0.000000256 0.000001461 0.000001565 31 6 0.000001130 0.000001667 0.000000731 32 1 0.000002650 -0.000002344 -0.000000906 33 1 0.000001672 0.000000273 0.000000262 34 1 -0.000000155 0.000000857 -0.000001579 35 1 -0.000000622 0.000001442 0.000001610 36 1 0.000001350 0.000001805 0.000000697 37 1 0.000001208 -0.000000026 0.000000369 38 1 0.000000811 -0.000001102 -0.000000311 39 1 -0.000000662 -0.000002481 -0.000001904 40 1 -0.000000624 -0.000001086 -0.000000576 41 1 -0.000001141 -0.000000643 -0.000000804 42 1 -0.000001233 0.000000834 0.000000358 43 1 -0.000000226 0.000001966 0.000001033 44 1 0.000002314 0.000000278 0.000001215 45 1 0.000001449 0.000000608 0.000000208 46 1 -0.000001508 0.000000335 0.000000211 47 1 -0.000001574 0.000002092 0.000000494 48 1 -0.000001949 0.000000771 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003774 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002232 RMS 0.000000482 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= 2.06D-10 DEPred=-9.03D-12 R=-2.29D+01 Trust test=-2.29D+01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00064 0.00247 0.00300 0.00393 0.00504 Eigenvalues --- 0.00595 0.00801 0.00946 0.01095 0.01290 Eigenvalues --- 0.01578 0.01646 0.01846 0.01884 0.01949 Eigenvalues --- 0.02079 0.02107 0.02126 0.02152 0.02159 Eigenvalues --- 0.02201 0.02206 0.02238 0.02239 0.02287 Eigenvalues --- 0.02311 0.02362 0.02463 0.02493 0.02619 Eigenvalues --- 0.02885 0.03172 0.03391 0.03466 0.04299 Eigenvalues --- 0.04594 0.04792 0.04970 0.05317 0.05464 Eigenvalues --- 0.05588 0.05685 0.06173 0.06535 0.07088 Eigenvalues --- 0.07531 0.07967 0.08801 0.08914 0.11345 Eigenvalues --- 0.11837 0.12989 0.13337 0.14254 0.14611 Eigenvalues --- 0.14787 0.15635 0.15697 0.15734 0.15936 Eigenvalues --- 0.15954 0.15991 0.16035 0.16385 0.16803 Eigenvalues --- 0.17611 0.18864 0.19499 0.19858 0.21277 Eigenvalues --- 0.21562 0.21950 0.22060 0.22400 0.22588 Eigenvalues --- 0.22731 0.23081 0.23562 0.23994 0.24474 Eigenvalues --- 0.24865 0.25280 0.25399 0.25840 0.26919 Eigenvalues --- 0.27804 0.28349 0.28885 0.29789 0.30604 Eigenvalues --- 0.31683 0.31911 0.33388 0.34103 0.34324 Eigenvalues --- 0.34433 0.34681 0.34770 0.35071 0.35234 Eigenvalues --- 0.35446 0.35518 0.35559 0.35584 0.35636 Eigenvalues --- 0.35913 0.36077 0.36199 0.36532 0.36820 Eigenvalues --- 0.37619 0.38160 0.38979 0.40136 0.41450 Eigenvalues --- 0.41788 0.42817 0.43104 0.43778 0.44452 Eigenvalues --- 0.45380 0.45730 0.46165 0.46773 0.47616 Eigenvalues --- 0.48081 0.48539 0.49051 0.49792 0.50692 Eigenvalues --- 0.52144 0.52213 0.53171 0.55282 0.59622 Eigenvalues --- 0.60101 0.64655 1.28096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-1.13294933D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01136 0.25099 0.01530 0.28596 0.43638 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60716 0.00000 0.00001 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 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0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.523824D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927894 6.677684 2 9 0 -2.006184 10.812523 2.835521 3 9 0 2.413167 9.468308 0.000843 4 8 0 1.073028 8.393396 4.472323 5 7 0 1.116870 11.170574 5.083989 6 7 0 2.152635 10.907536 5.912796 7 7 0 2.697573 12.553277 4.461009 8 7 0 -0.511493 7.358103 6.486380 9 7 0 3.790015 4.281198 11.977990 10 6 0 3.071319 11.761244 5.500753 11 6 0 1.461874 12.147062 4.227204 12 6 0 -0.104897 10.396324 5.145678 13 6 0 -0.064360 9.169089 4.193962 14 6 0 -1.365214 8.319722 4.372529 15 6 0 -1.374019 7.104580 3.433822 16 6 0 -1.499543 7.859488 5.800694 17 6 0 -2.209292 7.235580 8.040794 18 6 0 -0.891022 7.006882 7.765461 19 6 0 2.997885 4.743545 11.267999 20 6 0 0.109588 6.428522 8.681388 21 6 0 -0.108415 6.397922 10.064245 22 6 0 0.832836 5.842961 10.916275 23 6 0 2.017457 5.315499 10.389352 24 6 0 2.251154 5.348243 9.010228 25 6 0 1.300423 5.902035 8.167177 26 6 0 0.063025 9.652212 2.751845 27 6 0 1.188620 9.324935 1.997863 28 6 0 1.314185 9.798902 0.702241 29 6 0 0.354140 10.599518 0.106104 30 6 0 -0.774470 10.932151 0.846908 31 6 0 -0.898448 10.457618 2.141430 32 1 0 4.042950 11.818881 5.970697 33 1 0 0.791114 12.526693 3.469982 34 1 0 0.903507 7.945460 5.320824 35 1 0 -2.219677 8.957462 4.136202 36 1 0 -2.757836 7.021983 8.946006 37 1 0 -1.011546 6.825000 10.485977 38 1 0 0.658253 5.824755 11.985825 39 1 0 3.169761 4.939654 8.604972 40 1 0 1.475144 5.923649 7.098007 41 1 0 1.961687 8.704706 2.431010 42 1 0 0.486796 10.952834 -0.909183 43 1 0 -1.557599 11.555470 0.432301 44 1 0 -0.946560 11.045010 4.901384 45 1 0 -0.209768 10.061735 6.178063 46 1 0 -0.495099 6.482296 3.614984 47 1 0 -2.270844 6.503547 3.600155 48 1 0 -1.365178 7.427029 2.390262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904784 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648883 4.244154 4.790150 0.000000 5 N 5.472209 3.864877 5.515113 2.844076 0.000000 6 N 5.994988 5.174401 6.090192 3.092153 1.352375 7 N 7.660897 5.272359 5.430561 4.465857 2.190569 8 N 2.553166 5.243652 7.420835 2.763868 4.376437 9 N 9.348777 12.642740 13.124552 8.979267 10.106258 10 C 7.270112 5.812449 5.994975 4.048855 2.083855 11 C 6.606911 3.968023 5.093409 3.781705 1.344112 12 C 4.096434 3.020751 5.802688 2.419222 1.447751 13 C 4.035567 2.883906 4.879541 1.404577 2.488653 14 C 2.848971 2.997882 5.891269 2.441396 3.846333 15 C 3.717697 3.808731 5.631636 2.954246 5.045779 16 C 1.733181 4.215370 7.178849 2.944105 4.280487 17 C 1.717969 6.319069 9.539026 4.984792 5.940558 18 C 2.539573 6.326989 8.790084 4.077336 5.343992 19 C 8.191497 11.531691 12.231684 7.950328 9.115202 20 C 3.986025 7.607240 9.481489 4.743962 6.036800 21 C 4.704241 8.680131 10.819321 6.053703 7.005889 22 C 6.078560 9.902281 11.609790 6.934474 7.904410 23 C 6.760532 10.171888 11.194798 6.736217 7.952347 24 C 6.292496 9.279563 9.908088 5.590485 7.113472 25 C 4.975475 7.967000 8.980285 4.462123 6.107147 26 C 5.265376 2.373805 3.622844 2.358976 2.975720 27 C 6.429431 3.622342 2.346947 2.646522 3.596624 28 C 7.599842 4.074698 1.344996 4.030772 4.595664 29 C 7.843847 3.614723 2.351661 4.944456 5.068255 30 C 6.924229 2.342224 3.608281 4.796056 4.646167 31 C 5.600343 1.354547 4.065421 3.685212 3.637096 32 H 8.071112 6.887242 6.619708 4.774883 3.125459 33 H 6.764399 3.341527 4.900990 4.262429 2.133119 34 H 4.125942 4.781535 5.735881 0.974340 3.240829 35 H 2.849039 2.275653 6.231003 3.357538 4.114452 36 H 2.453817 7.229882 10.617896 6.047325 6.865809 37 H 4.432296 8.684418 11.342564 6.555101 7.252285 38 H 6.777205 10.756631 12.648913 7.951269 8.742051 39 H 7.114946 9.724585 9.752547 5.779569 7.445539 40 H 4.914989 7.361353 7.988380 3.627060 5.631594 41 H 6.571579 4.511156 2.587012 2.248019 3.719210 42 H 8.878013 4.500828 2.596705 5.987904 6.030134 43 H 7.363709 2.555126 4.506594 5.765474 5.379510 44 H 4.130276 2.333376 6.147280 3.360638 2.075296 45 H 3.542421 3.868253 6.737209 2.708961 2.046091 46 H 4.208195 4.652075 5.516910 2.616555 5.170722 47 H 3.467177 4.384287 6.609449 3.938742 5.954788 48 H 4.613279 3.474293 4.914472 3.348686 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474936 6.433512 0.000000 9 N 9.131043 11.230571 7.624178 0.000000 10 C 1.320067 1.359437 5.761567 9.920797 0.000000 11 C 2.203360 1.321600 5.650857 11.285687 2.088323 12 C 2.438495 3.602091 3.345683 9.962209 3.475260 13 C 3.300250 4.376336 2.955466 9.966884 4.273108 14 C 4.630817 5.868310 2.474251 10.036388 5.727110 15 C 5.748484 6.879046 3.182191 10.375044 6.761490 16 C 4.758315 6.437561 1.302995 8.884963 6.017179 17 C 6.085889 8.072799 2.305154 7.760256 7.403938 18 C 5.283115 7.386468 1.379654 6.861987 6.590372 19 C 8.208985 10.364228 6.481939 1.159880 9.083756 20 C 5.648071 7.875398 2.463315 5.387405 6.879405 21 C 6.533261 8.783975 3.726330 4.831221 7.726668 22 C 7.240621 9.496107 4.871021 3.508739 8.328551 23 C 7.164404 9.380470 5.079468 2.595287 8.158226 24 C 6.364709 8.532713 4.247536 3.509172 7.356335 25 C 5.555496 7.741236 2.868493 4.831923 6.676542 26 C 3.991732 4.275309 4.420380 11.307520 4.588502 27 C 4.331357 4.332000 5.187061 11.480831 4.663732 28 C 5.392768 4.860934 6.538109 12.795207 5.473940 29 C 6.086636 5.317335 7.208608 13.880493 6.151009 30 C 5.850792 5.267339 6.681813 13.746661 6.093912 31 C 4.871831 4.764830 5.351198 12.525484 5.361300 32 H 2.099332 2.151402 6.395891 9.642003 1.080850 33 H 3.231525 2.148820 6.124522 12.221612 3.147900 34 H 3.268737 5.018957 1.925029 8.128752 4.392264 35 H 5.106485 6.100388 3.316502 10.930576 6.141485 36 H 6.957773 8.970613 3.347953 7.718756 8.264951 37 H 6.898777 9.103349 4.065836 5.634893 8.117188 38 H 8.059126 10.298286 5.827809 3.491499 9.117069 39 H 6.625555 8.681166 4.887633 3.492210 7.495329 40 H 5.167480 7.238788 2.525564 5.645397 6.259114 41 H 4.124532 4.412927 4.937205 10.679655 4.471804 42 H 7.022569 6.023946 8.283299 14.882917 6.958489 43 H 6.649923 5.944122 7.440706 14.656567 6.867199 44 H 3.262953 3.968439 4.036680 10.874863 4.124995 45 H 2.523230 4.196271 2.737832 9.113288 3.756675 46 H 5.645634 6.911275 3.002036 9.651264 6.644001 47 H 6.656620 7.875625 3.486528 10.576434 7.732680 48 H 6.074305 6.860930 4.184700 11.331231 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346464 1.553548 0.000000 14 C 4.760471 2.549203 1.563820 0.000000 15 C 5.839381 3.921313 2.560316 1.535519 0.000000 16 C 5.443267 2.968101 2.521189 1.506491 2.487514 17 C 7.221052 4.774985 4.810125 3.917141 4.683912 18 C 6.669095 4.355408 4.256068 3.668841 4.359579 19 C 10.331708 8.891794 8.888464 8.909163 9.276981 20 C 7.373610 5.318901 5.260984 4.931322 5.495006 21 C 8.342030 6.338734 6.491651 6.137466 6.787019 22 C 9.213091 7.410281 7.553647 7.333920 7.902468 23 C 9.216886 7.603636 7.587290 7.527945 7.942437 24 C 8.350103 6.780034 6.569390 6.589086 6.879165 25 C 7.385785 5.594910 5.321909 5.229740 5.568070 26 C 3.218345 2.512437 1.526217 2.538112 3.003433 27 C 3.606804 3.567884 2.533199 3.629265 3.682264 28 C 4.238046 4.702641 3.806464 4.778930 4.684799 29 C 4.539321 5.064514 4.351075 5.133813 5.125898 30 C 4.231270 4.383475 3.849080 4.427615 4.658528 31 C 3.574325 3.107890 2.562986 3.125104 3.624818 32 H 3.131999 4.461946 5.200786 6.636753 7.616030 33 H 1.080474 2.854691 3.539702 4.812791 5.838529 34 H 4.377355 2.655991 1.924540 2.487254 3.074895 35 H 4.871925 2.749847 2.166452 1.092095 2.154448 36 H 8.144905 5.732954 5.869139 4.953808 5.683832 37 H 8.579883 6.488079 6.780956 6.303453 7.066997 38 H 10.040596 8.262522 8.509986 8.263265 8.882840 39 H 8.603980 7.243298 6.914092 7.064307 7.216206 40 H 6.853653 5.129615 4.619137 4.608365 4.789424 41 H 3.914837 3.808119 2.725532 3.871173 3.833141 42 H 5.362783 6.109103 5.433932 6.185443 6.093717 43 H 4.885538 5.066545 4.698369 5.102204 5.371522 44 H 2.733055 1.090352 2.190388 2.807518 4.226517 45 H 3.308901 1.090306 2.180508 2.762177 4.198941 46 H 6.024461 4.220770 2.782015 2.169587 1.092042 47 H 6.795265 4.715260 3.510882 2.171455 1.092338 48 H 5.800457 4.242327 2.824932 2.174002 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734817 6.613606 5.702111 0.000000 20 C 3.596576 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034750 2.503540 3.719555 1.400270 22 C 5.972901 4.411612 3.775450 2.453541 2.420886 23 C 6.316403 5.202676 4.266711 1.435407 2.792118 24 C 5.538519 4.939375 3.764810 2.453731 2.421042 25 C 4.155921 3.756649 2.486864 3.720024 1.399889 26 C 3.866647 6.243118 5.748419 10.258329 6.749357 27 C 4.882139 7.240734 6.554652 10.497524 7.363628 28 C 6.137802 8.534628 7.908691 11.833289 8.745130 29 C 6.585762 8.991472 8.551211 12.879042 9.538999 30 C 5.874265 8.214338 7.955356 12.693646 9.079829 31 C 4.527892 6.848528 6.598284 11.451040 7.747309 32 H 6.813584 8.023870 7.121839 8.900223 7.202441 33 H 5.697555 7.608590 7.193680 11.236384 8.050523 34 H 2.452003 4.194244 3.174510 7.071604 3.771578 35 H 2.120065 4.267415 4.329159 9.789924 5.699099 36 H 3.489656 1.079784 2.208826 6.611449 2.940126 37 H 4.822881 2.753560 2.729251 4.584709 2.161175 38 H 6.859451 5.077057 4.648564 2.675475 3.403656 39 H 6.179952 5.875694 4.633375 2.675764 3.404002 40 H 3.778791 4.023068 2.686565 4.593498 2.150985 41 H 4.904007 7.143184 6.283066 9.739450 6.904963 42 H 7.650934 10.059273 9.629038 13.897648 10.610878 43 H 6.517921 8.773558 8.655011 13.585548 9.854569 44 H 3.355905 5.095306 4.951010 9.787794 6.059360 45 H 2.579887 3.931287 3.509425 8.029921 4.423670 46 H 2.771803 4.805589 4.202190 8.590276 5.102645 47 H 2.697379 4.500993 4.416676 9.468524 5.611685 48 H 3.440367 5.716441 5.412404 10.249470 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386113 0.000000 26 C 8.005685 9.042175 8.997688 7.904393 6.702299 27 C 8.678492 9.580647 9.337003 8.131195 7.056145 28 C 10.061689 10.963925 10.697458 9.471480 8.420869 29 C 10.818131 11.820059 11.680439 10.509899 9.377777 30 C 10.293793 11.396291 11.419276 10.342835 9.121052 31 C 8.937353 10.064308 10.147516 9.121737 7.867528 32 H 7.961016 8.394951 8.119181 7.370105 6.881501 33 H 9.047392 10.006063 10.068908 9.184563 8.136900 34 H 5.091061 5.977840 5.817865 4.708863 3.526309 35 H 6.793407 8.061474 8.385648 7.534649 6.162427 36 H 2.942676 4.262040 5.272452 5.281620 4.281393 37 H 1.084389 2.133379 3.385674 3.873481 3.402043 38 H 2.146805 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395757 3.872756 3.390708 2.142399 1.083568 41 H 8.238499 9.025720 8.650147 7.391600 6.418400 42 H 11.896119 12.886893 12.719251 11.529056 10.418871 43 H 11.021560 12.176233 12.282553 11.252427 9.997896 44 H 6.996646 8.149017 8.469385 7.717586 6.493422 45 H 5.341930 6.429287 6.724748 6.024475 4.851840 46 H 6.461394 7.448557 7.318907 6.159273 4.927785 47 H 6.817016 7.974635 8.117522 7.145074 5.828675 48 H 7.844012 8.946141 8.937908 7.824523 6.542460 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558352 5.490936 6.267623 7.034744 7.088514 33 H 3.050980 3.546322 3.921076 3.901362 3.445887 34 H 3.196727 3.609198 4.993517 5.877000 5.634878 35 H 2.758596 4.040299 4.998829 5.055944 4.099692 36 H 7.296780 8.315936 9.604806 10.031302 9.209698 37 H 8.304495 9.118031 10.486878 11.128964 10.480293 38 H 10.013497 10.596789 11.980958 12.806976 12.337490 39 H 8.131366 8.173708 9.460899 10.592098 10.566671 40 H 5.897914 6.136963 7.479928 8.485700 8.319981 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993505 4.929153 4.988486 4.059695 45 H 3.461372 4.469053 5.690003 6.121756 5.431181 46 H 3.332398 3.678394 4.770478 5.475853 5.248000 47 H 4.010070 4.742937 5.666542 5.989650 5.425130 48 H 2.668697 3.205918 3.956537 4.270612 3.875147 31 32 33 34 35 31 C 0.000000 32 H 6.397948 0.000000 33 H 2.983412 4.162813 0.000000 34 H 4.434695 5.028104 4.942261 0.000000 35 H 2.824044 7.125559 4.716792 3.490238 0.000000 36 H 7.846219 8.838178 8.537196 5.234519 5.212477 37 H 9.101657 8.418701 9.218626 5.621536 6.806367 38 H 10.990853 9.141526 10.837583 6.998556 8.928210 39 H 9.422082 7.417927 9.465160 4.995639 8.072097 40 H 7.124497 6.528263 7.565095 2.751885 5.623879 41 H 3.367036 5.153555 4.130048 3.169736 4.522762 42 H 3.386796 7.792883 4.663339 6.930436 6.063202 43 H 2.135622 7.880949 3.960711 6.556437 4.572403 44 H 2.822178 5.161154 2.695145 3.633991 2.562067 45 H 4.114050 4.606101 3.796246 2.540248 3.070563 46 H 4.258783 7.390698 6.181432 2.647044 3.061419 47 H 4.432383 8.586980 6.758019 3.887971 2.512302 48 H 3.076398 7.832990 5.641097 3.742178 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726893 2.457288 0.000000 39 H 6.291964 4.957422 4.303632 0.000000 40 H 4.747585 4.298186 4.956598 2.472027 0.000000 41 H 8.218919 8.789534 10.064172 7.331635 5.454527 42 H 11.095223 12.212032 13.878323 11.570471 9.507083 43 H 9.719889 11.124384 13.085680 11.528639 9.238321 44 H 5.985352 7.000028 8.945155 8.242332 6.076030 45 H 4.836760 5.447699 7.241240 6.599001 4.561686 46 H 5.816445 6.898891 8.475468 6.380511 4.040469 47 H 5.392964 7.007403 8.908413 7.556066 5.157875 48 H 6.714264 8.125767 9.936619 8.085501 5.700039 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476346 5.985457 4.539454 0.000000 45 H 4.538409 7.176930 6.087830 1.771892 0.000000 46 H 3.518053 6.435675 6.082390 4.762037 4.411708 47 H 4.911855 6.909042 6.005493 4.906303 4.853282 48 H 3.564008 5.171794 4.573256 4.423886 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662507997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237940711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000029 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3660 3658. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000446 0.000002097 0.000001366 2 9 0.000000296 0.000001804 0.000001384 3 9 -0.000001618 -0.000000429 -0.000000578 4 8 -0.000000736 -0.000000251 -0.000000285 5 7 0.000001031 -0.000000762 -0.000000249 6 7 0.000001599 -0.000000699 -0.000000509 7 7 0.000002380 -0.000001594 -0.000000461 8 7 -0.000000063 0.000000376 0.000000544 9 7 -0.000000310 -0.000002925 -0.000001903 10 6 0.000002712 -0.000001824 -0.000000396 11 6 0.000001736 -0.000000167 0.000000325 12 6 0.000000891 0.000000027 0.000000317 13 6 0.000000227 0.000000342 0.000000113 14 6 -0.000000714 0.000001315 0.000000723 15 6 -0.000001252 0.000001295 0.000000600 16 6 -0.000000506 0.000001207 -0.000000352 17 6 0.000000308 0.000000909 0.000000758 18 6 -0.000000020 0.000000639 0.000000781 19 6 0.000000263 -0.000002588 -0.000001860 20 6 -0.000000004 -0.000000346 -0.000000002 21 6 0.000000633 -0.000000393 -0.000000564 22 6 0.000000711 -0.000001088 -0.000000595 23 6 -0.000000198 -0.000001763 -0.000000729 24 6 -0.000000393 -0.000001829 -0.000001080 25 6 -0.000001105 -0.000000774 -0.000000502 26 6 -0.000000699 0.000000620 0.000000661 27 6 -0.000001089 -0.000000117 -0.000000115 28 6 -0.000000873 -0.000000224 -0.000000533 29 6 -0.000000861 0.000000791 0.000000425 30 6 -0.000000349 0.000001378 0.000000475 31 6 0.000000131 0.000000868 0.000001112 32 1 0.000002405 -0.000002477 -0.000001095 33 1 0.000001586 -0.000000200 0.000000327 34 1 -0.000000664 -0.000000207 -0.000000641 35 1 -0.000000167 0.000001878 0.000000945 36 1 0.000000396 0.000001588 0.000000823 37 1 0.000000997 0.000000239 0.000000317 38 1 0.000000990 -0.000001019 -0.000000580 39 1 -0.000001149 -0.000002252 -0.000001580 40 1 -0.000001054 -0.000001023 -0.000000886 41 1 -0.000001069 -0.000000712 -0.000000715 42 1 -0.000001021 0.000000767 0.000000264 43 1 -0.000000027 0.000001905 0.000001149 44 1 0.000001368 0.000001149 0.000000726 45 1 0.000001364 0.000000165 0.000000547 46 1 -0.000002307 0.000000785 0.000000024 47 1 -0.000002195 0.000001866 0.000000810 48 1 -0.000002024 0.000001651 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002925 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000675 RMS 0.000000177 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -1.43D-10 DEPred=-1.52D-10 R= 9.37D-01 Trust test= 9.37D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00170 0.00181 0.00302 0.00372 0.00646 Eigenvalues --- 0.00840 0.00857 0.00974 0.01070 0.01475 Eigenvalues --- 0.01566 0.01766 0.01833 0.01880 0.01978 Eigenvalues --- 0.02091 0.02132 0.02147 0.02156 0.02191 Eigenvalues --- 0.02196 0.02217 0.02231 0.02241 0.02263 Eigenvalues --- 0.02326 0.02400 0.02482 0.02709 0.02791 Eigenvalues --- 0.03039 0.03250 0.03415 0.03653 0.04435 Eigenvalues --- 0.04552 0.04927 0.05250 0.05434 0.05572 Eigenvalues --- 0.05664 0.05897 0.06067 0.06919 0.07289 Eigenvalues --- 0.08196 0.08793 0.08919 0.09280 0.11763 Eigenvalues --- 0.12135 0.13161 0.13540 0.14408 0.14579 Eigenvalues --- 0.14777 0.15535 0.15640 0.15843 0.15948 Eigenvalues --- 0.15979 0.15995 0.16023 0.16964 0.17108 Eigenvalues --- 0.17878 0.19235 0.19420 0.20491 0.20849 Eigenvalues --- 0.21230 0.22030 0.22122 0.22461 0.22758 Eigenvalues --- 0.22974 0.23242 0.23875 0.24016 0.24375 Eigenvalues --- 0.24693 0.24929 0.25833 0.26762 0.27542 Eigenvalues --- 0.28044 0.28443 0.29235 0.29707 0.29835 Eigenvalues --- 0.31149 0.31875 0.33504 0.34067 0.34291 Eigenvalues --- 0.34463 0.34624 0.34796 0.35064 0.35167 Eigenvalues --- 0.35318 0.35497 0.35510 0.35554 0.35593 Eigenvalues --- 0.35695 0.35871 0.36038 0.36375 0.36766 Eigenvalues --- 0.37088 0.39219 0.39901 0.40424 0.41266 Eigenvalues --- 0.41871 0.42627 0.43470 0.43986 0.44150 Eigenvalues --- 0.45559 0.45828 0.46262 0.46351 0.47531 Eigenvalues --- 0.48149 0.48645 0.49124 0.49667 0.50596 Eigenvalues --- 0.52003 0.53040 0.53289 0.55191 0.60076 Eigenvalues --- 0.61111 0.64034 1.26703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-1.81556785D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16184 0.03994 0.48839 0.01357 0.29626 Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.618204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927889 6.677678 2 9 0 -2.006181 10.812525 2.835524 3 9 0 2.413174 9.468317 0.000848 4 8 0 1.073025 8.393390 4.472322 5 7 0 1.116865 11.170567 5.084000 6 7 0 2.152622 10.907530 5.912817 7 7 0 2.697578 12.553261 4.461023 8 7 0 -0.511498 7.358094 6.486372 9 7 0 3.790032 4.281232 11.977989 10 6 0 3.071313 11.761230 5.500772 11 6 0 1.461878 12.147049 4.227212 12 6 0 -0.104903 10.396317 5.145681 13 6 0 -0.064362 9.169085 4.193961 14 6 0 -1.365218 8.319718 4.372524 15 6 0 -1.374026 7.104581 3.433813 16 6 0 -1.499548 7.859480 5.800687 17 6 0 -2.209296 7.235572 8.040788 18 6 0 -0.891025 7.006876 7.765455 19 6 0 2.997899 4.743571 11.267997 20 6 0 0.109587 6.428520 8.681383 21 6 0 -0.108405 6.397941 10.064243 22 6 0 0.832851 5.842990 10.916273 23 6 0 2.017464 5.315514 10.389348 24 6 0 2.251149 5.348232 9.010222 25 6 0 1.300415 5.902018 8.167171 26 6 0 0.063026 9.652212 2.751846 27 6 0 1.188621 9.324937 1.997864 28 6 0 1.314188 9.798908 0.702244 29 6 0 0.354145 10.599526 0.106107 30 6 0 -0.774465 10.932158 0.846912 31 6 0 -0.898446 10.457621 2.141433 32 1 0 4.042943 11.818864 5.970721 33 1 0 0.791124 12.526679 3.469984 34 1 0 0.903505 7.945453 5.320822 35 1 0 -2.219681 8.957460 4.136197 36 1 0 -2.757839 7.021980 8.946001 37 1 0 -1.011529 6.825031 10.485975 38 1 0 0.658278 5.824805 11.985826 39 1 0 3.169749 4.939629 8.604964 40 1 0 1.475126 5.923613 7.097998 41 1 0 1.961689 8.704705 2.431008 42 1 0 0.486801 10.952845 -0.909178 43 1 0 -1.557592 11.555480 0.432306 44 1 0 -0.946565 11.045004 4.901387 45 1 0 -0.209775 10.061723 6.178065 46 1 0 -0.495110 6.482290 3.614972 47 1 0 -2.270854 6.503551 3.600145 48 1 0 -1.365187 7.427033 2.390255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904784 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648881 4.244154 4.790151 0.000000 5 N 5.472202 3.864875 5.515117 2.844079 0.000000 6 N 5.994977 5.174399 6.090205 3.092160 1.352375 7 N 7.660890 5.272358 5.430555 4.465851 2.190570 8 N 2.553165 5.243650 7.420834 2.763865 4.376433 9 N 9.348778 12.642727 13.124538 8.979254 10.106228 10 C 7.270102 5.812447 5.994978 4.048853 2.083855 11 C 6.606907 3.968021 5.093400 3.781699 1.344112 12 C 4.096428 3.020747 5.802690 2.419224 1.447752 13 C 4.035566 2.883905 4.879541 1.404578 2.488653 14 C 2.848971 2.997881 5.891271 2.441397 3.846332 15 C 3.717697 3.808730 5.631641 2.954250 5.045781 16 C 1.733180 4.215370 7.178850 2.944104 4.280485 17 C 1.717968 6.319068 9.539025 4.984789 5.940549 18 C 2.539573 6.326987 8.790082 4.077333 5.343983 19 C 8.191499 11.531679 12.231671 7.950315 9.115173 20 C 3.986026 7.607236 9.481485 4.743956 6.036786 21 C 4.704243 8.680120 10.819311 6.053690 7.005859 22 C 6.078562 9.902267 11.609777 6.934459 7.904375 23 C 6.760533 10.171878 11.194789 6.736206 7.952323 24 C 6.292497 9.279562 9.908086 5.590483 7.113466 25 C 4.975474 7.967001 8.980286 4.462123 6.107146 26 C 5.265375 2.373805 3.622844 2.358977 2.975722 27 C 6.429431 3.622341 2.346947 2.646523 3.596628 28 C 7.599842 4.074697 1.344997 4.030773 4.595669 29 C 7.843848 3.614723 2.351662 4.944457 5.068259 30 C 6.924229 2.342224 3.608282 4.796057 4.646169 31 C 5.600343 1.354547 4.065421 3.685213 3.637097 32 H 8.071100 6.887240 6.619713 4.774880 3.125459 33 H 6.764397 3.341523 4.900973 4.262421 2.133119 34 H 4.125942 4.781536 5.735882 0.974339 3.240829 35 H 2.849039 2.275654 6.231006 3.357539 4.114452 36 H 2.453816 7.229879 10.617895 6.047321 6.865796 37 H 4.432299 8.684402 11.342550 6.555085 7.252246 38 H 6.777207 10.756613 12.648894 7.951250 8.742006 39 H 7.114946 9.724588 9.752550 5.779571 7.445543 40 H 4.914988 7.361362 7.988391 3.627073 5.631613 41 H 6.571580 4.511156 2.587010 2.248022 3.719216 42 H 8.878014 4.500828 2.596706 5.987906 6.030139 43 H 7.363710 2.555127 4.506594 5.765475 5.379511 44 H 4.130271 2.333371 6.147281 3.360639 2.075296 45 H 3.542412 3.868250 6.737210 2.708961 2.046090 46 H 4.208196 4.652076 5.516916 2.616563 5.170730 47 H 3.467176 4.384285 6.609454 3.938745 5.954788 48 H 4.613278 3.474291 4.914480 3.348691 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474930 6.433503 0.000000 9 N 9.131005 11.230525 7.624178 0.000000 10 C 1.320067 1.359437 5.761558 9.920749 0.000000 11 C 2.203361 1.321601 5.650851 11.285651 2.088323 12 C 2.438495 3.602091 3.345680 9.962189 3.475259 13 C 3.300254 4.376332 2.955464 9.966873 4.273105 14 C 4.630818 5.868307 2.474250 10.036388 5.727107 15 C 5.748490 6.879043 3.182191 10.375054 6.761490 16 C 4.758312 6.437557 1.302995 8.884964 6.017173 17 C 6.085874 8.072790 2.305154 7.760259 7.403924 18 C 5.283102 7.386456 1.379655 6.861987 6.590356 19 C 8.208949 10.364186 6.481939 1.159880 9.083711 20 C 5.648051 7.875378 2.463316 5.387405 6.879382 21 C 6.533221 8.783938 3.726330 4.831221 7.726625 22 C 7.240575 9.496061 4.871020 3.508739 8.328500 23 C 7.164373 9.380435 5.079469 2.595287 8.158187 24 C 6.364701 8.532699 4.247538 3.509172 7.356320 25 C 5.555494 7.741229 2.868495 4.831923 6.676535 26 C 3.991738 4.275305 4.420378 11.307507 4.588501 27 C 4.331368 4.331995 5.187059 11.480818 4.663734 28 C 5.392781 4.860931 6.538107 12.795194 5.473945 29 C 6.086646 5.317335 7.208606 13.880480 6.151014 30 C 5.850798 5.267339 6.681811 13.746648 6.093914 31 C 4.871835 4.764829 5.351196 12.525472 5.361301 32 H 2.099332 2.151402 6.395881 9.641947 1.080850 33 H 3.231525 2.148821 6.124516 12.221579 3.147901 34 H 3.268739 5.018949 1.925028 8.128740 4.392258 35 H 5.106485 6.100388 3.316502 10.930574 6.141483 36 H 6.957754 8.970600 3.347954 7.718761 8.264932 37 H 6.898727 9.103303 4.065834 5.634893 8.117136 38 H 8.059069 10.298228 5.827807 3.491499 9.117006 39 H 6.625560 8.681162 4.887636 3.492210 7.495327 40 H 5.167503 7.238802 2.525569 5.645398 6.259130 41 H 4.124546 4.412921 4.937205 10.679644 4.471807 42 H 7.022580 6.023946 8.283297 14.882904 6.958495 43 H 6.649927 5.944124 7.440705 14.656554 6.867201 44 H 3.262951 3.968442 4.036678 10.874845 4.124995 45 H 2.523225 4.196271 2.737828 9.113268 3.756673 46 H 5.645647 6.911277 3.002040 9.651278 6.644007 47 H 6.656622 7.875621 3.486529 10.576451 7.732678 48 H 6.074313 6.860929 4.184700 11.331240 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346459 1.553548 0.000000 14 C 4.760468 2.549202 1.563821 0.000000 15 C 5.839377 3.921313 2.560317 1.535518 0.000000 16 C 5.443264 2.968099 2.521189 1.506490 2.487513 17 C 7.221045 4.774978 4.810123 3.917142 4.683914 18 C 6.669086 4.355401 4.256065 3.668841 4.359583 19 C 10.331675 8.891776 8.888454 8.909162 9.276990 20 C 7.373595 5.318891 5.260980 4.931323 5.495012 21 C 8.342000 6.338712 6.491640 6.137464 6.787027 22 C 9.213054 7.410256 7.553633 7.333917 7.902476 23 C 9.216858 7.603620 7.587281 7.527945 7.942445 24 C 8.350093 6.780031 6.569390 6.589089 6.879171 25 C 7.385781 5.594912 5.321911 5.229743 5.568075 26 C 3.218339 2.512437 1.526216 2.538113 3.003435 27 C 3.606796 3.567886 2.533199 3.629265 3.682267 28 C 4.238040 4.702643 3.806464 4.778931 4.684802 29 C 4.539318 5.064516 4.351075 5.133814 5.125899 30 C 4.231267 4.383475 3.849079 4.427614 4.658527 31 C 3.574322 3.107890 2.562985 3.125103 3.624818 32 H 3.131999 4.461945 5.200784 6.636750 7.616030 33 H 1.080474 2.854692 3.539694 4.812786 5.838522 34 H 4.377348 2.655993 1.924542 2.487258 3.074902 35 H 4.871924 2.749846 2.166454 1.092095 2.154446 36 H 8.144895 5.732944 5.869136 4.953808 5.683835 37 H 8.579845 6.488050 6.780940 6.303449 7.067004 38 H 10.040549 8.262490 8.509969 8.263261 8.882849 39 H 8.603978 7.243303 6.914096 7.064310 7.216212 40 H 6.853667 5.129631 4.619150 4.608371 4.789426 41 H 3.914830 3.808123 2.725534 3.871177 3.833146 42 H 5.362780 6.109105 5.433932 6.185444 6.093718 43 H 4.885537 5.066545 4.698369 5.102204 5.371522 44 H 2.733059 1.090352 2.190389 2.807516 4.226515 45 H 3.308903 1.090306 2.180508 2.762174 4.198939 46 H 6.024462 4.220775 2.782021 2.169589 1.092042 47 H 6.795261 4.715257 3.510882 2.171453 1.092338 48 H 5.800454 4.242327 2.824933 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613609 5.702112 0.000000 20 C 3.596578 2.537501 1.474667 4.227526 0.000000 21 C 4.716915 3.034755 2.503541 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453541 2.420887 23 C 6.316403 5.202678 4.266712 1.435408 2.792118 24 C 5.538521 4.939375 3.764811 2.453731 2.421042 25 C 4.155923 3.756648 2.486864 3.720024 1.399889 26 C 3.866647 6.243116 5.748417 10.258317 6.749353 27 C 4.882139 7.240733 6.554651 10.497512 7.363624 28 C 6.137802 8.534627 7.908690 11.833278 8.745127 29 C 6.585762 8.991472 8.551210 12.879031 9.538996 30 C 5.874264 8.214337 7.955355 12.693635 9.079826 31 C 4.527891 6.848527 6.598282 11.451028 7.747305 32 H 6.813577 8.023853 7.121822 8.900170 7.202415 33 H 5.697552 7.608586 7.193673 11.236354 8.050510 34 H 2.452005 4.194243 3.174507 7.071593 3.771572 35 H 2.120065 4.267415 4.329159 9.789922 5.699100 36 H 3.489657 1.079783 2.208825 6.611455 2.940128 37 H 4.822880 2.753566 2.729252 4.584708 2.161175 38 H 6.859450 5.077063 4.648565 2.675476 3.403656 39 H 6.179955 5.875694 4.633376 2.675765 3.404002 40 H 3.778794 4.023066 2.686565 4.593499 2.150985 41 H 4.904009 7.143185 6.283067 9.739440 6.904961 42 H 7.650934 10.059272 9.629037 13.897637 10.610875 43 H 6.517921 8.773558 8.655010 13.585537 9.854566 44 H 3.355904 5.095302 4.951005 9.787777 6.059352 45 H 2.579884 3.931278 3.509416 8.029902 4.423658 46 H 2.771804 4.805592 4.202196 8.590289 5.102653 47 H 2.697377 4.500995 4.416681 9.468540 5.611694 48 H 3.440365 5.716442 5.412406 10.249478 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426806 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386114 0.000000 26 C 8.005674 9.042161 8.997678 7.904391 6.702300 27 C 8.678482 9.580634 9.336994 8.131194 7.056147 28 C 10.061679 10.963912 10.697449 9.471479 8.420871 29 C 10.818120 11.820045 11.680430 10.509899 9.377779 30 C 10.293782 11.396277 11.419266 10.342834 9.121054 31 C 8.937342 10.064295 10.147507 9.121736 7.867529 32 H 7.960969 8.394894 8.119137 7.370086 6.881491 33 H 9.047366 10.006031 10.068883 9.184553 8.136896 34 H 5.091050 5.977827 5.817855 4.708861 3.526310 35 H 6.793405 8.061470 8.385646 7.534651 6.162430 36 H 2.942684 4.262047 5.272456 5.281621 4.281392 37 H 1.084388 2.133378 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873039 39 H 3.873301 3.408710 2.157099 1.083982 2.147619 40 H 3.395757 3.872757 3.390708 2.142400 1.083568 41 H 8.238490 9.025708 8.650139 7.391601 6.418403 42 H 11.896108 12.886880 12.719243 11.529056 10.418874 43 H 11.021550 12.176220 12.282544 11.252426 9.997898 44 H 6.996627 8.148995 8.469371 7.717585 6.493425 45 H 5.341905 6.429260 6.724730 6.024471 4.851840 46 H 6.461405 7.448570 7.318919 6.159283 4.927793 47 H 6.817030 7.974651 8.117536 7.145083 5.828681 48 H 7.844018 8.946148 8.937916 7.824530 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825259 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390395 0.000000 31 C 1.394889 2.378956 2.720462 2.394091 1.384319 32 H 5.558351 5.490939 6.267629 7.034750 7.088518 33 H 3.050969 3.546307 3.921061 3.901351 3.445878 34 H 3.196728 3.609199 4.993518 5.877002 5.634879 35 H 2.758598 4.040301 4.998830 5.055946 4.099692 36 H 7.296777 8.315934 9.604805 10.031301 9.209696 37 H 8.304479 9.118016 10.486863 11.128950 10.480278 38 H 10.013478 10.596771 11.980940 12.806958 12.337471 39 H 8.131369 8.173712 9.460903 10.592102 10.566674 40 H 5.897925 6.136974 7.479939 8.485711 8.319992 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753120 3.993506 4.929154 4.988487 4.059694 45 H 3.461372 4.469054 5.690005 6.121757 5.431181 46 H 3.332403 3.678400 4.770482 5.475855 5.248001 47 H 4.010071 4.742941 5.666545 5.989651 5.425129 48 H 2.668700 3.205923 3.956542 4.270614 3.875146 31 32 33 34 35 31 C 0.000000 32 H 6.397949 0.000000 33 H 2.983403 4.162813 0.000000 34 H 4.434697 5.028096 4.942253 0.000000 35 H 2.824045 7.125557 4.716791 3.490242 0.000000 36 H 7.846217 8.838157 8.537190 5.234517 5.212476 37 H 9.101642 8.418644 9.218594 5.621522 6.806362 38 H 10.990834 9.141454 10.837542 6.998539 8.928205 39 H 9.422085 7.417923 9.465158 4.995641 8.072100 40 H 7.124508 6.528278 7.565106 2.751898 5.623886 41 H 3.367036 5.153559 4.130034 3.169739 4.522765 42 H 3.386796 7.792890 4.663328 6.930437 6.063203 43 H 2.135623 7.880952 3.960705 6.556439 4.572404 44 H 2.822177 5.161154 2.695151 3.633993 2.562066 45 H 4.114050 4.606098 3.796250 2.540247 3.070561 46 H 4.258785 7.390703 6.181428 2.647054 3.061419 47 H 4.432382 8.586979 6.758011 3.887977 2.512297 48 H 3.076397 7.832993 5.641089 3.742185 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726903 2.457287 0.000000 39 H 6.291963 4.957422 4.303632 0.000000 40 H 4.747581 4.298186 4.956598 2.472027 0.000000 41 H 8.218920 8.789522 10.064157 7.331640 5.454541 42 H 11.095222 12.212017 13.878304 11.570475 9.507094 43 H 9.719888 11.124369 13.085662 11.528642 9.238331 44 H 5.985344 7.000001 8.945125 8.242337 6.076046 45 H 4.836749 5.447666 7.241206 6.599005 4.561702 46 H 5.816449 6.898902 8.475482 6.380519 4.040473 47 H 5.392968 7.007418 8.908432 7.556073 5.157875 48 H 6.714265 8.125772 9.936626 8.085508 5.700044 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476350 5.985457 4.539452 0.000000 45 H 4.538412 7.176931 6.087830 1.771894 0.000000 46 H 3.518062 6.435678 6.082391 4.762041 4.411712 47 H 4.911861 6.909043 6.005492 4.906298 4.853278 48 H 3.564015 5.171795 4.573254 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729699 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669030055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244462623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000030 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3630. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3639 3615. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3630. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3660 3553. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000001940 0.000001224 2 9 0.000000141 0.000001807 0.000001329 3 9 -0.000002055 -0.000000486 -0.000000489 4 8 -0.000000958 0.000000768 -0.000001364 5 7 0.000000814 -0.000000937 -0.000000296 6 7 0.000001755 -0.000001277 -0.000001349 7 7 0.000001895 -0.000002113 -0.000000756 8 7 -0.000000194 0.000000256 0.000001199 9 7 0.000000090 -0.000003250 -0.000001582 10 6 0.000002923 -0.000001088 0.000000082 11 6 0.000001922 -0.000000011 0.000000739 12 6 0.000001533 0.000000079 0.000000141 13 6 0.000000393 -0.000000183 0.000000823 14 6 -0.000000390 0.000000928 0.000000671 15 6 -0.000001620 0.000001091 0.000000427 16 6 -0.000000147 0.000001413 0.000000087 17 6 0.000000690 0.000001402 0.000000828 18 6 0.000000242 0.000000374 0.000000252 19 6 -0.000000680 -0.000002164 -0.000002525 20 6 -0.000000303 -0.000000232 -0.000000159 21 6 0.000000672 -0.000000081 -0.000000886 22 6 0.000001082 -0.000001596 -0.000000704 23 6 0.000000198 -0.000001942 -0.000000508 24 6 -0.000000740 -0.000001361 -0.000000991 25 6 -0.000000824 -0.000001095 -0.000000362 26 6 -0.000000820 0.000000504 0.000000548 27 6 -0.000000829 -0.000000162 -0.000000580 28 6 -0.000000420 -0.000000228 -0.000000369 29 6 -0.000001178 0.000000848 0.000000654 30 6 -0.000000176 0.000001380 0.000000261 31 6 0.000000234 0.000000964 0.000001136 32 1 0.000002456 -0.000002395 -0.000000957 33 1 0.000001739 -0.000000192 0.000000402 34 1 -0.000001136 -0.000000382 -0.000000082 35 1 -0.000000174 0.000002099 0.000001022 36 1 0.000000319 0.000001439 0.000001054 37 1 0.000000644 0.000000266 0.000000376 38 1 0.000000893 -0.000001169 -0.000000578 39 1 -0.000001065 -0.000002138 -0.000001562 40 1 -0.000000990 -0.000000810 -0.000000896 41 1 -0.000001147 -0.000000705 -0.000000492 42 1 -0.000000942 0.000000732 0.000000197 43 1 -0.000000095 0.000001862 0.000001225 44 1 0.000001184 0.000001084 0.000000851 45 1 0.000001182 0.000000304 0.000000570 46 1 -0.000002181 0.000001023 0.000000092 47 1 -0.000002110 0.000001859 0.000000752 48 1 -0.000001869 0.000001572 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003250 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001714 RMS 0.000000252 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 5.32D-11 DEPred=-2.62D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00217 0.00310 0.00463 0.00646 Eigenvalues --- 0.00729 0.00922 0.01208 0.01399 0.01593 Eigenvalues --- 0.01688 0.01855 0.01883 0.01954 0.02012 Eigenvalues --- 0.02067 0.02116 0.02151 0.02168 0.02184 Eigenvalues --- 0.02202 0.02209 0.02225 0.02252 0.02298 Eigenvalues --- 0.02353 0.02396 0.02427 0.02707 0.02767 Eigenvalues --- 0.03114 0.03440 0.03521 0.03862 0.04488 Eigenvalues --- 0.04853 0.05089 0.05246 0.05462 0.05564 Eigenvalues --- 0.05748 0.06004 0.06512 0.07106 0.07380 Eigenvalues --- 0.07939 0.08386 0.08687 0.08922 0.11331 Eigenvalues --- 0.11892 0.13377 0.13591 0.14062 0.14549 Eigenvalues --- 0.14753 0.14976 0.15577 0.15767 0.15815 Eigenvalues --- 0.15962 0.15997 0.16033 0.16293 0.16977 Eigenvalues --- 0.17976 0.19284 0.19574 0.20171 0.20744 Eigenvalues --- 0.21411 0.22051 0.22266 0.22340 0.22622 Eigenvalues --- 0.22989 0.23197 0.23474 0.24274 0.24563 Eigenvalues --- 0.24887 0.25166 0.25392 0.26409 0.27705 Eigenvalues --- 0.27957 0.28215 0.29012 0.29362 0.30516 Eigenvalues --- 0.30602 0.31855 0.33465 0.33979 0.34310 Eigenvalues --- 0.34490 0.34575 0.34796 0.35117 0.35273 Eigenvalues --- 0.35476 0.35518 0.35542 0.35569 0.35616 Eigenvalues --- 0.35730 0.36022 0.36263 0.36548 0.37034 Eigenvalues --- 0.37554 0.38134 0.38948 0.39828 0.41205 Eigenvalues --- 0.41848 0.42303 0.43215 0.43269 0.44317 Eigenvalues --- 0.45104 0.45873 0.46276 0.46433 0.47397 Eigenvalues --- 0.48372 0.48693 0.49280 0.50004 0.50568 Eigenvalues --- 0.51996 0.53042 0.53339 0.55320 0.59820 Eigenvalues --- 0.60588 0.65555 1.28023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-3.54304479D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11503 0.21437 0.13762 0.48974 0.04324 Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00001 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 -0.00001 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0.01586 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D101 -3.10973 0.00000 0.00000 0.00001 0.00001 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 -0.00001 -0.02203 D106 3.10883 0.00000 0.00000 -0.00001 -0.00001 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13910 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14038 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00001 -3.14037 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.644357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927888 6.677679 2 9 0 -2.006197 10.812505 2.835525 3 9 0 2.413182 9.468356 0.000856 4 8 0 1.073028 8.393396 4.472312 5 7 0 1.116868 11.170555 5.083987 6 7 0 2.152640 10.907494 5.912777 7 7 0 2.697579 12.553251 4.461010 8 7 0 -0.511498 7.358093 6.486379 9 7 0 3.790013 4.281210 11.978000 10 6 0 3.071328 11.761199 5.500740 11 6 0 1.461872 12.147052 4.227212 12 6 0 -0.104904 10.396317 5.145674 13 6 0 -0.064364 9.169083 4.193957 14 6 0 -1.365215 8.319711 4.372522 15 6 0 -1.374010 7.104571 3.433815 16 6 0 -1.499546 7.859476 5.800687 17 6 0 -2.209297 7.235580 8.040793 18 6 0 -0.891027 7.006884 7.765466 19 6 0 2.997890 4.743562 11.268004 20 6 0 0.109585 6.428529 8.681394 21 6 0 -0.108411 6.397936 10.064252 22 6 0 0.832843 5.842978 10.916281 23 6 0 2.017460 5.315513 10.389357 24 6 0 2.251152 5.348248 9.010232 25 6 0 1.300417 5.902037 8.167182 26 6 0 0.063019 9.652211 2.751844 27 6 0 1.188617 9.324946 1.997863 28 6 0 1.314187 9.798928 0.702247 29 6 0 0.354139 10.599544 0.106113 30 6 0 -0.774477 10.932160 0.846915 31 6 0 -0.898457 10.457613 2.141433 32 1 0 4.042967 11.818817 5.970672 33 1 0 0.791105 12.526700 3.470004 34 1 0 0.903510 7.945466 5.320815 35 1 0 -2.219679 8.957447 4.136188 36 1 0 -2.757840 7.021990 8.946006 37 1 0 -1.011539 6.825019 10.485983 38 1 0 0.658266 5.824782 11.985832 39 1 0 3.169757 4.939657 8.604975 40 1 0 1.475131 5.923644 7.098010 41 1 0 1.961687 8.704718 2.431008 42 1 0 0.486800 10.952874 -0.909168 43 1 0 -1.557607 11.555482 0.432313 44 1 0 -0.946560 11.045007 4.901375 45 1 0 -0.209783 10.061731 6.178060 46 1 0 -0.495094 6.482283 3.614986 47 1 0 -2.270839 6.503541 3.600135 48 1 0 -1.365156 7.427025 2.390258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904769 0.000000 3 F 8.728045 5.419686 0.000000 4 O 4.648887 4.244148 4.790142 0.000000 5 N 5.472200 3.864883 5.515082 2.844061 0.000000 6 N 5.994977 5.174401 6.090140 3.092118 1.352374 7 N 7.660888 5.272372 5.430509 4.465835 2.190569 8 N 2.553163 5.243646 7.420846 2.763882 4.376431 9 N 9.348777 12.642734 13.124562 8.979278 10.106245 10 C 7.270102 5.812457 5.994915 4.048823 2.083856 11 C 6.606903 3.968036 5.093376 3.781693 1.344112 12 C 4.096429 3.020749 5.802673 2.419221 1.447749 13 C 4.035566 2.883902 4.879538 1.404575 2.488644 14 C 2.848973 2.997873 5.891276 2.441397 3.846327 15 C 3.717704 3.808726 5.631652 2.954241 5.045768 16 C 1.733181 4.215360 7.178856 2.944111 4.280482 17 C 1.717968 6.319056 9.539035 4.984803 5.940548 18 C 2.539571 6.326980 8.790097 4.077351 5.343980 19 C 8.191498 11.531681 12.231688 7.950334 9.115182 20 C 3.986025 7.607232 9.481500 4.743975 6.036785 21 C 4.704246 8.680121 10.819327 6.053714 7.005872 22 C 6.078565 9.902271 11.609795 6.934484 7.904391 23 C 6.760534 10.171879 11.194805 6.736226 7.952329 24 C 6.292494 9.279555 9.908098 5.590494 7.113456 25 C 4.975470 7.966992 8.980298 4.462134 6.107132 26 C 5.265372 2.373803 3.622844 2.358971 2.975712 27 C 6.429430 3.622340 2.346947 2.646515 3.596607 28 C 7.599843 4.074699 1.344996 4.030765 4.595644 29 C 7.843846 3.614724 2.351663 4.944449 5.068238 30 C 6.924224 2.342226 3.608283 4.796050 4.646159 31 C 5.600334 1.354548 4.065421 3.685206 3.637094 32 H 8.071101 6.887249 6.619635 4.774843 3.125461 33 H 6.764390 3.341546 4.900978 4.262429 2.133118 34 H 4.125947 4.781525 5.735875 0.974339 3.240804 35 H 2.849043 2.275640 6.231003 3.357537 4.114452 36 H 2.453817 7.229866 10.617904 6.047335 6.865796 37 H 4.432304 8.684406 11.342567 6.555111 7.252266 38 H 6.777212 10.756620 12.648914 7.951277 8.742029 39 H 7.114942 9.724577 9.752558 5.779575 7.445522 40 H 4.914979 7.361345 7.988399 3.627072 5.631582 41 H 6.571579 4.511154 2.587012 2.248011 3.719189 42 H 8.878014 4.500830 2.596706 5.987897 6.030115 43 H 7.363702 2.555127 4.506596 5.765467 5.379503 44 H 4.130280 2.333372 6.147258 3.360636 2.075294 45 H 3.542411 3.868244 6.737201 2.708971 2.046091 46 H 4.208197 4.652077 5.516940 2.616556 5.170713 47 H 3.467192 4.384272 6.609462 3.938742 5.954779 48 H 4.613285 3.474287 4.914480 3.348666 5.237426 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474919 6.433503 0.000000 9 N 9.131022 11.230548 7.624179 0.000000 10 C 1.320067 1.359439 5.761551 9.920768 0.000000 11 C 2.203360 1.321602 5.650854 11.285673 2.088326 12 C 2.438493 3.602088 3.345685 9.962207 3.475259 13 C 3.300230 4.376326 2.955471 9.966887 4.273091 14 C 4.630800 5.868303 2.474254 10.036392 5.727097 15 C 5.748455 6.879032 3.182192 10.375046 6.761464 16 C 4.758302 6.437555 1.302996 8.884966 6.017167 17 C 6.085877 8.072788 2.305155 7.760259 7.403925 18 C 5.283097 7.386454 1.379657 6.861988 6.590353 19 C 8.208956 10.364198 6.481937 1.159880 9.083720 20 C 5.648048 7.875378 2.463316 5.387405 6.879379 21 C 6.533239 8.783951 3.726333 4.831219 7.726641 22 C 7.240597 9.496080 4.871023 3.508734 8.328520 23 C 7.164377 9.380443 5.079469 2.595286 8.158192 24 C 6.364680 8.532689 4.247534 3.509175 7.356301 25 C 5.555468 7.741216 2.868490 4.831925 6.676513 26 C 3.991710 4.275300 4.420385 11.307524 4.588484 27 C 4.331322 4.331975 5.187068 11.480839 4.663698 28 C 5.392731 4.860902 6.538118 12.795215 5.473900 29 C 6.086607 5.317312 7.208614 13.880499 6.150980 30 C 5.850776 5.267332 6.681816 13.746663 6.093899 31 C 4.871820 4.764831 5.351198 12.525484 5.361295 32 H 2.099333 2.151405 6.395871 9.641965 1.080850 33 H 3.231524 2.148823 6.124524 12.221601 3.147904 34 H 3.268693 5.018927 1.925044 8.128762 4.392224 35 H 5.106479 6.100388 3.316506 10.930581 6.141481 36 H 6.957761 8.970599 3.347953 7.718759 8.264937 37 H 6.898757 9.103323 4.065839 5.634890 8.117163 38 H 8.059101 10.298254 5.827811 3.491491 9.117036 39 H 6.625522 8.681141 4.887629 3.492215 7.495292 40 H 5.167452 7.238773 2.525556 5.645402 6.259087 41 H 4.124488 4.412896 4.937213 10.679665 4.471759 42 H 7.022537 6.023916 8.283306 14.882923 6.958455 43 H 6.649910 5.944118 7.440707 14.656566 6.867191 44 H 3.262956 3.968434 4.036688 10.874865 4.124997 45 H 2.523238 4.196270 2.737837 9.113292 3.756680 46 H 5.645603 6.911263 3.002034 9.651262 6.643974 47 H 6.656597 7.875612 3.486537 10.576450 7.732659 48 H 6.074265 6.860905 4.184697 11.331227 6.938484 11 12 13 14 15 11 C 0.000000 12 C 2.522584 0.000000 13 C 3.346460 1.553547 0.000000 14 C 4.760470 2.549204 1.563820 0.000000 15 C 5.839377 3.921312 2.560313 1.535517 0.000000 16 C 5.443264 2.968102 2.521190 1.506491 2.487514 17 C 7.221041 4.774981 4.810127 3.917146 4.683921 18 C 6.669085 4.355404 4.256072 3.668847 4.359589 19 C 10.331687 8.891787 8.888463 8.909164 9.276981 20 C 7.373596 5.318896 5.260987 4.931327 5.495013 21 C 8.342011 6.338727 6.491652 6.137472 6.787029 22 C 9.213071 7.410274 7.553648 7.333925 7.902475 23 C 9.216867 7.603631 7.587290 7.527948 7.942441 24 C 8.350088 6.780029 6.569391 6.589086 6.879164 25 C 7.385773 5.594907 5.321911 5.229741 5.568070 26 C 3.218343 2.512432 1.526215 2.538111 3.003433 27 C 3.606792 3.567877 2.533196 3.629264 3.682265 28 C 4.238027 4.702631 3.806462 4.778933 4.684808 29 C 4.539307 5.064504 4.351072 5.133815 5.125908 30 C 4.231267 4.383468 3.849077 4.427614 4.658533 31 C 3.574330 3.107886 2.562982 3.125099 3.624817 32 H 3.132003 4.461945 5.200766 6.636736 7.615996 33 H 1.080474 2.854687 3.539707 4.812797 5.838537 34 H 4.377335 2.655982 1.924533 2.487254 3.074894 35 H 4.871928 2.749852 2.166452 1.092095 2.154446 36 H 8.144891 5.732947 5.869139 4.953811 5.683842 37 H 8.579861 6.488070 6.780956 6.303460 7.067009 38 H 10.040571 8.262513 8.509986 8.263271 8.882849 39 H 8.603966 7.243293 6.914091 7.064304 7.216201 40 H 6.853646 5.129613 4.619139 4.608361 4.789417 41 H 3.914821 3.808112 2.725529 3.871173 3.833140 42 H 5.362763 6.109091 5.433929 6.185447 6.093731 43 H 4.885536 5.066536 4.698365 5.102202 5.371529 44 H 2.733046 1.090352 2.190388 2.807525 4.226522 45 H 3.308897 1.090306 2.180511 2.762178 4.198941 46 H 6.024461 4.220772 2.782019 2.169588 1.092043 47 H 6.795261 4.715259 3.510880 2.171453 1.092338 48 H 5.800443 4.242316 2.824918 2.173995 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226559 1.365996 0.000000 19 C 7.734818 6.613610 5.702111 0.000000 20 C 3.596580 2.537502 1.474667 4.227525 0.000000 21 C 4.716921 3.034757 2.503542 3.719554 1.400269 22 C 5.972907 4.411620 3.775453 2.453538 2.420887 23 C 6.316406 5.202681 4.266713 1.435406 2.792119 24 C 5.538519 4.939376 3.764811 2.453731 2.421043 25 C 4.155919 3.756648 2.486863 3.720024 1.399889 26 C 3.866646 6.243118 5.748423 10.258328 6.749360 27 C 4.882140 7.240737 6.554660 10.497526 7.363635 28 C 6.137806 8.534633 7.908700 11.833292 8.745138 29 C 6.585764 8.991474 8.551217 12.879043 9.539005 30 C 5.874263 8.214335 7.955358 12.693644 9.079830 31 C 4.527887 6.848522 6.598282 11.451035 7.747307 32 H 6.813569 8.023856 7.121817 8.900177 7.202410 33 H 5.697556 7.608579 7.193672 11.236367 8.050512 34 H 2.452010 4.194257 3.174526 7.071610 3.771592 35 H 2.120068 4.267421 4.329165 9.789926 5.699105 36 H 3.489660 1.079783 2.208823 6.611455 2.940127 37 H 4.822889 2.753568 2.729252 4.584707 2.161173 38 H 6.859458 5.077067 4.648566 2.675472 3.403656 39 H 6.179949 5.875694 4.633375 2.675765 3.404002 40 H 3.778783 4.023063 2.686561 4.593500 2.150984 41 H 4.904009 7.143190 6.283077 9.739454 6.904972 42 H 7.650937 10.059276 9.629045 13.897649 10.610885 43 H 6.517918 8.773552 8.655010 13.585543 9.854568 44 H 3.355914 5.095310 4.951014 9.787791 6.059361 45 H 2.579889 3.931280 3.509421 8.029919 4.423667 46 H 2.771800 4.805593 4.202196 8.590272 5.102648 47 H 2.697384 4.501013 4.416697 9.468539 5.611705 48 H 3.440363 5.716448 5.412409 10.249464 6.538367 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789205 2.407535 1.386114 0.000000 26 C 8.005686 9.042175 8.997689 7.904395 6.702302 27 C 8.678496 9.580650 9.337007 8.131201 7.056153 28 C 10.061693 10.963929 10.697463 9.471487 8.420879 29 C 10.818132 11.820059 11.680442 10.509905 9.377784 30 C 10.293790 11.396288 11.419275 10.342836 9.121054 31 C 8.937349 10.064305 10.147513 9.121735 7.867527 32 H 7.960985 8.394915 8.119139 7.370060 6.881463 33 H 9.047374 10.006044 10.068893 9.184554 8.136894 34 H 5.091073 5.977850 5.817874 4.708872 3.526321 35 H 6.793415 8.061481 8.385652 7.534650 6.162428 36 H 2.942684 4.262049 5.272459 5.281623 4.281392 37 H 1.084388 2.133379 3.385673 3.873480 3.402040 38 H 2.146805 1.083858 2.157660 3.408601 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395755 3.872756 3.390710 2.142401 1.083569 41 H 8.238504 9.025724 8.650153 7.391608 6.418410 42 H 11.896120 12.886894 12.719255 11.529062 10.418880 43 H 11.021555 12.176228 12.282550 11.252426 9.997896 44 H 6.996646 8.149017 8.469384 7.717586 6.493423 45 H 5.341924 6.429283 6.724747 6.024476 4.851841 46 H 6.461398 7.448560 7.318906 6.159268 4.927782 47 H 6.817041 7.974658 8.117540 7.145086 5.828686 48 H 7.844017 8.946143 8.937906 7.824516 6.542455 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428924 1.384938 0.000000 30 C 2.443035 2.785957 2.380686 1.390394 0.000000 31 C 1.394887 2.378955 2.720463 2.394090 1.384320 32 H 5.558329 5.490894 6.267575 7.034709 7.088498 33 H 3.050991 3.546328 3.921076 3.901363 3.445896 34 H 3.196720 3.609191 4.993511 5.876994 5.634871 35 H 2.758590 4.040294 4.998826 5.055940 4.099685 36 H 7.296778 8.315938 9.604809 10.031302 9.209693 37 H 8.304493 9.118032 10.486879 11.128963 10.480288 38 H 10.013495 10.596790 11.980959 12.806973 12.337485 39 H 8.131367 8.173714 9.460907 10.592104 10.566672 40 H 5.897918 6.136973 7.479941 8.485710 8.319985 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162193 43 H 3.410145 3.868847 3.377210 2.162174 1.083382 44 H 2.753110 3.993491 4.929135 4.988466 4.059679 45 H 3.461371 4.469051 5.689998 6.121747 5.431172 46 H 3.332409 3.678409 4.770501 5.475876 5.248016 47 H 4.010064 4.742935 5.666546 5.989653 5.425126 48 H 2.668685 3.205906 3.956537 4.270617 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397939 0.000000 33 H 2.983428 4.162817 0.000000 34 H 4.434686 5.028057 4.942251 0.000000 35 H 2.824035 7.125553 4.716798 3.490238 0.000000 36 H 7.846211 8.838164 8.537180 5.234530 5.212482 37 H 9.101651 8.418675 9.218604 5.621546 6.806376 38 H 10.990847 9.141489 10.837559 6.998564 8.928218 39 H 9.422079 7.417877 9.465154 4.995645 8.072095 40 H 7.124497 6.528226 7.565095 2.751897 5.623876 41 H 3.367034 5.153500 4.130051 3.169730 4.522758 42 H 3.386796 7.792842 4.663334 6.930429 6.063199 43 H 2.135622 7.880938 3.960717 6.556429 4.572396 44 H 2.822167 5.161158 2.695128 3.633985 2.562079 45 H 4.114044 4.606109 3.796237 2.540250 3.070565 46 H 4.258792 7.390659 6.181448 2.647045 3.061419 47 H 4.432373 8.586952 6.758023 3.887979 2.512295 48 H 3.076391 7.832943 5.641099 3.742164 2.473999 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726905 2.457290 0.000000 39 H 6.291965 4.957420 4.303630 0.000000 40 H 4.747579 4.298182 4.956597 2.472029 0.000000 41 H 8.218924 8.789537 10.064174 7.331642 5.454540 42 H 11.095224 12.212030 13.878320 11.570478 9.507095 43 H 9.719880 11.124376 13.085672 11.528638 9.238323 44 H 5.985353 7.000026 8.945153 8.242331 6.076031 45 H 4.836750 5.447689 7.241234 6.599003 4.561689 46 H 5.816450 6.898898 8.475472 6.380503 4.040460 47 H 5.392986 7.007431 8.908439 7.556072 5.157877 48 H 6.714272 8.125775 9.936622 8.085489 5.700027 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518394 0.000000 44 H 4.476334 5.985434 4.539436 0.000000 45 H 4.538410 7.176919 6.087818 1.771891 0.000000 46 H 3.518066 6.435702 6.082407 4.762045 4.411711 47 H 4.911854 6.909049 6.005489 4.906308 4.853284 48 H 3.563993 5.171805 4.573263 4.423881 4.756470 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318857 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4680876684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4256308908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000010 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3670 3471. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3670 3471. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000871 0.000002375 0.000000677 2 9 0.000000477 0.000001925 0.000000911 3 9 -0.000002113 -0.000000773 -0.000000771 4 8 -0.000001120 -0.000001066 0.000000579 5 7 0.000002003 0.000000368 -0.000000143 6 7 0.000001524 -0.000001301 0.000001032 7 7 0.000001877 -0.000001851 -0.000000311 8 7 -0.000000304 0.000001272 0.000000802 9 7 -0.000000898 -0.000002215 -0.000002856 10 6 0.000001722 -0.000001208 -0.000002402 11 6 0.000003499 0.000000347 0.000001146 12 6 0.000000722 -0.000000517 0.000000366 13 6 -0.000001144 0.000000501 -0.000000010 14 6 0.000000265 0.000000442 0.000001667 15 6 -0.000001351 0.000001052 0.000000629 16 6 0.000000237 0.000000810 0.000002077 17 6 0.000000687 0.000001692 0.000000678 18 6 0.000001499 -0.000000019 -0.000002088 19 6 0.000001198 -0.000003919 -0.000000282 20 6 -0.000000131 -0.000000365 -0.000000830 21 6 0.000000902 -0.000000570 0.000000262 22 6 -0.000000067 -0.000000400 -0.000001175 23 6 -0.000000070 -0.000001403 -0.000002168 24 6 -0.000001164 -0.000001278 -0.000001146 25 6 -0.000000368 -0.000001158 -0.000000293 26 6 -0.000000655 0.000000065 0.000000508 27 6 0.000000431 -0.000000231 -0.000000917 28 6 -0.000001595 0.000000631 0.000000025 29 6 -0.000000169 0.000000325 0.000000512 30 6 -0.000000136 0.000001212 0.000000879 31 6 -0.000000778 0.000002222 0.000000418 32 1 0.000002026 -0.000002330 -0.000001126 33 1 0.000001781 -0.000000082 0.000000180 34 1 -0.000000097 -0.000001053 0.000000150 35 1 -0.000000420 0.000001953 0.000001333 36 1 -0.000000172 0.000001523 0.000001434 37 1 0.000000554 0.000000346 0.000000701 38 1 0.000000683 -0.000001130 -0.000000148 39 1 -0.000000902 -0.000002432 -0.000001756 40 1 -0.000000798 -0.000001019 -0.000000721 41 1 -0.000001295 -0.000000433 -0.000000842 42 1 -0.000001198 0.000000769 0.000000268 43 1 -0.000000149 0.000001859 0.000000958 44 1 0.000001163 0.000001203 0.000000670 45 1 0.000001486 -0.000000160 0.000000526 46 1 -0.000002592 0.000001100 -0.000000038 47 1 -0.000002205 0.000001671 0.000000792 48 1 -0.000001974 0.000001248 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003919 RMS 0.000001245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002476 RMS 0.000000495 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= -1.33D-10 DEPred=-5.64D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00197 0.00297 0.00402 0.00483 0.00669 Eigenvalues --- 0.00804 0.00890 0.01121 0.01409 0.01592 Eigenvalues --- 0.01662 0.01852 0.01878 0.01950 0.02006 Eigenvalues --- 0.02070 0.02127 0.02142 0.02157 0.02185 Eigenvalues --- 0.02208 0.02228 0.02236 0.02263 0.02272 Eigenvalues --- 0.02358 0.02388 0.02511 0.02580 0.02800 Eigenvalues --- 0.02923 0.03293 0.03534 0.04040 0.04509 Eigenvalues --- 0.04926 0.04972 0.05214 0.05445 0.05538 Eigenvalues --- 0.05590 0.05861 0.06062 0.06975 0.07275 Eigenvalues --- 0.07963 0.08308 0.08778 0.08844 0.11645 Eigenvalues --- 0.12295 0.13543 0.13918 0.14447 0.14527 Eigenvalues --- 0.14691 0.15499 0.15630 0.15830 0.15930 Eigenvalues --- 0.15967 0.16019 0.16048 0.16830 0.17417 Eigenvalues --- 0.18329 0.19153 0.19963 0.20030 0.21389 Eigenvalues --- 0.21782 0.21941 0.22203 0.22521 0.22749 Eigenvalues --- 0.22818 0.23013 0.23876 0.24250 0.24810 Eigenvalues --- 0.24906 0.25410 0.25745 0.26901 0.27880 Eigenvalues --- 0.28329 0.28638 0.28903 0.29979 0.30778 Eigenvalues --- 0.31771 0.33267 0.33509 0.34069 0.34355 Eigenvalues --- 0.34516 0.34613 0.34783 0.35174 0.35211 Eigenvalues --- 0.35475 0.35518 0.35568 0.35573 0.35650 Eigenvalues --- 0.35898 0.36071 0.36322 0.36562 0.37039 Eigenvalues --- 0.37580 0.37967 0.39294 0.40741 0.41665 Eigenvalues --- 0.42003 0.42628 0.43166 0.43567 0.44556 Eigenvalues --- 0.45412 0.45810 0.46304 0.46712 0.47538 Eigenvalues --- 0.48395 0.48940 0.49684 0.50085 0.50842 Eigenvalues --- 0.51944 0.53211 0.53412 0.55505 0.60253 Eigenvalues --- 0.61032 0.65199 1.28895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-1.13871772D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09029 0.08584 0.20563 0.05763 0.56062 Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95447 0.00000 0.00001 0.00000 0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90812 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14038 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.298898D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927887 6.677678 2 9 0 -2.006187 10.812521 2.835524 3 9 0 2.413168 9.468318 0.000844 4 8 0 1.073024 8.393389 4.472317 5 7 0 1.116871 11.170563 5.083994 6 7 0 2.152633 10.907522 5.912803 7 7 0 2.697581 12.553261 4.461019 8 7 0 -0.511493 7.358102 6.486377 9 7 0 3.790018 4.281217 11.977998 10 6 0 3.071322 11.761226 5.500763 11 6 0 1.461880 12.147053 4.227212 12 6 0 -0.104899 10.396317 5.145677 13 6 0 -0.064362 9.169084 4.193959 14 6 0 -1.365217 8.319718 4.372525 15 6 0 -1.374026 7.104578 3.433815 16 6 0 -1.499544 7.859483 5.800689 17 6 0 -2.209293 7.235576 8.040789 18 6 0 -0.891021 7.006883 7.765459 19 6 0 2.997891 4.743561 11.268001 20 6 0 0.109590 6.428526 8.681387 21 6 0 -0.108412 6.397929 10.064244 22 6 0 0.832841 5.842971 10.916275 23 6 0 2.017462 5.315511 10.389353 24 6 0 2.251158 5.348252 9.010230 25 6 0 1.300425 5.902041 8.167178 26 6 0 0.063022 9.652210 2.751843 27 6 0 1.188616 9.324934 1.997860 28 6 0 1.314184 9.798909 0.702241 29 6 0 0.354141 10.599529 0.106108 30 6 0 -0.774470 10.932159 0.846912 31 6 0 -0.898450 10.457619 2.141432 32 1 0 4.042952 11.818859 5.970709 33 1 0 0.791123 12.526685 3.469988 34 1 0 0.903501 7.945452 5.320817 35 1 0 -2.219679 8.957461 4.136198 36 1 0 -2.757838 7.021980 8.946001 37 1 0 -1.011543 6.825007 10.485976 38 1 0 0.658258 5.824768 11.985825 39 1 0 3.169765 4.939664 8.604973 40 1 0 1.475146 5.923652 7.098007 41 1 0 1.961682 8.704701 2.431004 42 1 0 0.486798 10.952851 -0.909177 43 1 0 -1.557597 11.555482 0.432307 44 1 0 -0.946559 11.045007 4.901383 45 1 0 -0.209772 10.061725 6.178062 46 1 0 -0.495112 6.482288 3.614978 47 1 0 -2.270855 6.503551 3.600145 48 1 0 -1.365181 7.427030 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904781 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648880 4.244152 4.790149 0.000000 5 N 5.472206 3.864880 5.515110 2.844076 0.000000 6 N 5.994982 5.174403 6.090193 3.092154 1.352375 7 N 7.660894 5.272366 5.430555 4.465854 2.190570 8 N 2.553165 5.243648 7.420835 2.763866 4.376427 9 N 9.348777 12.642735 13.124555 8.979268 10.106241 10 C 7.270107 5.812455 5.994973 4.048854 2.083856 11 C 6.606910 3.968030 5.093403 3.781703 1.344112 12 C 4.096432 3.020750 5.802685 2.419222 1.447751 13 C 4.035566 2.883905 4.879540 1.404576 2.488653 14 C 2.848970 2.997879 5.891271 2.441394 3.846332 15 C 3.717694 3.808729 5.631642 2.954247 5.045779 16 C 1.733180 4.215367 7.178849 2.944102 4.280483 17 C 1.717968 6.319065 9.539025 4.984790 5.940550 18 C 2.539573 6.326985 8.790084 4.077335 5.343980 19 C 8.191498 11.531685 12.231683 7.950326 9.115183 20 C 3.986026 7.607235 9.481489 4.743960 6.036785 21 C 4.704243 8.680125 10.819320 6.053702 7.005873 22 C 6.078561 9.902274 11.609789 6.934473 7.904392 23 C 6.760533 10.171882 11.194798 6.736216 7.952329 24 C 6.292496 9.279558 9.908089 5.590484 7.113455 25 C 4.975474 7.966996 8.980286 4.462121 6.107131 26 C 5.265373 2.373805 3.622844 2.358975 2.975722 27 C 6.429429 3.622342 2.346947 2.646521 3.596625 28 C 7.599841 4.074698 1.344996 4.030771 4.595664 29 C 7.843846 3.614723 2.351661 4.944455 5.068253 30 C 6.924228 2.342225 3.608282 4.796055 4.646167 31 C 5.600340 1.354548 4.065421 3.685211 3.637097 32 H 8.071106 6.887248 6.619708 4.774882 3.125460 33 H 6.764398 3.341533 4.900979 4.262425 2.133118 34 H 4.125937 4.781532 5.735881 0.974340 3.240827 35 H 2.849038 2.275650 6.231003 3.357536 4.114451 36 H 2.453816 7.229876 10.617895 6.047323 6.865800 37 H 4.432299 8.684411 11.342563 6.555100 7.252270 38 H 6.777206 10.756624 12.648911 7.951267 8.742032 39 H 7.114945 9.724581 9.752548 5.779567 7.445521 40 H 4.914988 7.361350 7.988383 3.627058 5.631580 41 H 6.571576 4.511156 2.587011 2.248019 3.719212 42 H 8.878013 4.500828 2.596705 5.987903 6.030132 43 H 7.363709 2.555127 4.506593 5.765473 5.379510 44 H 4.130278 2.333374 6.147275 3.360638 2.075296 45 H 3.542416 3.868250 6.737207 2.708962 2.046091 46 H 4.208189 4.652076 5.516922 2.616561 5.170728 47 H 3.467174 4.384281 6.609454 3.938744 5.954788 48 H 4.613276 3.474291 4.914476 3.348682 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474923 6.433500 0.000000 9 N 9.131020 11.230544 7.624180 0.000000 10 C 1.320067 1.359437 5.761554 9.920768 0.000000 11 C 2.203360 1.321601 5.650848 11.285667 2.088324 12 C 2.438496 3.602091 3.345676 9.962200 3.475261 13 C 3.300252 4.376335 2.955464 9.966883 4.273108 14 C 4.630816 5.868309 2.474252 10.036392 5.727109 15 C 5.748485 6.879046 3.182196 10.375055 6.761491 16 C 4.758309 6.437557 1.302996 8.884965 6.017173 17 C 6.085878 8.072791 2.305154 7.760256 7.403927 18 C 5.283100 7.386454 1.379655 6.861987 6.590356 19 C 8.208960 10.364199 6.481939 1.159880 9.083725 20 C 5.648051 7.875378 2.463315 5.387405 6.879383 21 C 6.533239 8.783954 3.726331 4.831219 7.726644 22 C 7.240597 9.496082 4.871021 3.508736 8.328524 23 C 7.164381 9.380444 5.079469 2.595287 8.158197 24 C 6.364686 8.532688 4.247537 3.509174 7.356307 25 C 5.555475 7.741214 2.868493 4.831924 6.676518 26 C 3.991735 4.275311 4.420378 11.307519 4.588505 27 C 4.331362 4.332000 5.187059 11.480833 4.663735 28 C 5.392771 4.860932 6.538109 12.795209 5.473942 29 C 6.086637 5.317333 7.208607 13.880493 6.151010 30 C 5.850794 5.267341 6.681812 13.746660 6.093915 31 C 4.871833 4.764834 5.351195 12.525482 5.361304 32 H 2.099332 2.151403 6.395877 9.641968 1.080850 33 H 3.231524 2.148821 6.124513 12.221594 3.147901 34 H 3.268736 5.018953 1.925025 8.128755 4.392262 35 H 5.106484 6.100389 3.316503 10.930578 6.141484 36 H 6.957761 8.970604 3.347953 7.718757 8.264939 37 H 6.898757 9.103330 4.065837 5.634890 8.117167 38 H 8.059103 10.298260 5.827809 3.491494 9.117041 39 H 6.625532 8.681140 4.887633 3.492214 7.495300 40 H 5.167461 7.238769 2.525564 5.645400 6.259093 41 H 4.124538 4.412927 4.937204 10.679659 4.471808 42 H 7.022569 6.023942 8.283298 14.882918 6.958489 43 H 6.649924 5.944125 7.440705 14.656565 6.867202 44 H 3.262953 3.968439 4.036677 10.874856 4.124996 45 H 2.523230 4.196271 2.737823 9.113279 3.756675 46 H 5.645640 6.911280 3.002041 9.651277 6.644007 47 H 6.656620 7.875625 3.486538 10.576454 7.732681 48 H 6.074304 6.860929 4.184703 11.331240 6.938520 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346464 1.553548 0.000000 14 C 4.760472 2.549202 1.563820 0.000000 15 C 5.839383 3.921313 2.560316 1.535518 0.000000 16 C 5.443264 2.968098 2.521187 1.506490 2.487514 17 C 7.221045 4.774980 4.810123 3.917141 4.683913 18 C 6.669084 4.355400 4.256066 3.668842 4.359584 19 C 10.331686 8.891784 8.888461 8.909164 9.276990 20 C 7.373595 5.318892 5.260982 4.931323 5.495013 21 C 8.342014 6.338724 6.491648 6.137467 6.787026 22 C 9.213072 7.410271 7.553644 7.333921 7.902475 23 C 9.216866 7.603627 7.587287 7.527947 7.942446 24 C 8.350084 6.780024 6.569388 6.589088 6.879174 25 C 7.385768 5.594901 5.321906 5.229742 5.568079 26 C 3.218347 2.512436 1.526216 2.538111 3.003434 27 C 3.606804 3.567884 2.533198 3.629264 3.682266 28 C 4.238044 4.702639 3.806463 4.778931 4.684803 29 C 4.539319 5.064511 4.351074 5.133814 5.125903 30 C 4.231271 4.383473 3.849079 4.427615 4.658531 31 C 3.574329 3.107888 2.562984 3.125103 3.624818 32 H 3.132000 4.461947 5.200787 6.636752 7.616031 33 H 1.080474 2.854690 3.539699 4.812790 5.838529 34 H 4.377352 2.655990 1.924537 2.487250 3.074894 35 H 4.871926 2.749846 2.166451 1.092095 2.154448 36 H 8.144898 5.732948 5.869137 4.953806 5.683832 37 H 8.579868 6.488070 6.780954 6.303454 7.067002 38 H 10.040576 8.262511 8.509983 8.263266 8.882847 39 H 8.603960 7.243288 6.914089 7.064308 7.216215 40 H 6.853638 5.129607 4.619135 4.608367 4.789433 41 H 3.914838 3.808120 2.725531 3.871172 3.833141 42 H 5.362779 6.109100 5.433930 6.185445 6.093722 43 H 4.885540 5.066542 4.698368 5.102205 5.371526 44 H 2.733055 1.090353 2.190389 2.807519 4.226518 45 H 3.308901 1.090306 2.180508 2.762175 4.198940 46 H 6.024468 4.220774 2.782021 2.169587 1.092042 47 H 6.795266 4.715259 3.510882 2.171454 1.092338 48 H 5.800457 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716916 3.034752 2.503541 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538520 4.939375 3.764811 2.453731 2.421042 25 C 4.155921 3.756649 2.486864 3.720023 1.399888 26 C 3.866645 6.243115 5.748417 10.258326 6.749355 27 C 4.882137 7.240732 6.554651 10.497523 7.363627 28 C 6.137801 8.534627 7.908690 11.833288 8.745129 29 C 6.585762 8.991471 8.551210 12.879039 9.538998 30 C 5.874264 8.214336 7.955355 12.693643 9.079827 31 C 4.527889 6.848524 6.598281 11.451035 7.747305 32 H 6.813577 8.023857 7.121821 8.900186 7.202416 33 H 5.697552 7.608584 7.193671 11.236364 8.050510 34 H 2.451998 4.194241 3.174507 7.071604 3.771577 35 H 2.120065 4.267415 4.329159 9.789924 5.699100 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822883 2.753563 2.729252 4.584708 2.161175 38 H 6.859452 5.077059 4.648564 2.675475 3.403656 39 H 6.179952 5.875694 4.633375 2.675765 3.404001 40 H 3.778791 4.023067 2.686564 4.593498 2.150985 41 H 4.904005 7.143183 6.283066 9.739450 6.904963 42 H 7.650934 10.059272 9.629038 13.897646 10.610877 43 H 6.517921 8.773557 8.655010 13.585544 9.854567 44 H 3.355906 5.095305 4.951006 9.787785 6.059354 45 H 2.579883 3.931280 3.509415 8.029910 4.423659 46 H 2.771801 4.805587 4.202194 8.590286 5.102652 47 H 2.697381 4.500997 4.416688 9.468542 5.611699 48 H 3.440366 5.716441 5.412407 10.249476 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005682 9.042171 8.997685 7.904390 6.702297 27 C 8.678490 9.580645 9.337002 8.131194 7.056145 28 C 10.061687 10.963923 10.697457 9.471480 8.420870 29 C 10.818128 11.820055 11.680437 10.509899 9.377777 30 C 10.293789 11.396286 11.419273 10.342833 9.121051 31 C 8.937348 10.064303 10.147512 9.121734 7.867525 32 H 7.960989 8.394919 8.119148 7.370072 6.881473 33 H 9.047377 10.006046 10.068890 9.184545 8.136885 34 H 5.091061 5.977840 5.817865 4.708863 3.526308 35 H 6.793407 8.061474 8.385648 7.534650 6.162428 36 H 2.942680 4.262044 5.272456 5.281622 4.281393 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238498 9.025719 8.650147 7.391600 6.418400 42 H 11.896116 12.886890 12.719250 11.529056 10.418872 43 H 11.021556 12.176229 12.282550 11.252425 9.997895 44 H 6.996639 8.149010 8.469377 7.717579 6.493416 45 H 5.341918 6.429276 6.724737 6.024465 4.851830 46 H 6.461400 7.448565 7.318917 6.159284 4.927795 47 H 6.817030 7.974651 8.117540 7.145092 5.828692 48 H 7.844017 8.946146 8.937915 7.824530 6.542467 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558355 5.490940 6.267625 7.034745 7.088518 33 H 3.050979 3.546318 3.921068 3.901355 3.445884 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758594 4.040297 4.998828 5.055944 4.099691 36 H 7.296776 8.315934 9.604804 10.031300 9.209695 37 H 8.304491 9.118029 10.486876 11.128961 10.480289 38 H 10.013493 10.596787 11.980956 12.806971 12.337485 39 H 8.131364 8.173707 9.460899 10.592098 10.566669 40 H 5.897913 6.136963 7.479929 8.485702 8.319982 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993503 4.929149 4.988480 4.059690 45 H 3.461371 4.469053 5.690002 6.121753 5.431178 46 H 3.332404 3.678403 4.770488 5.475863 5.248007 47 H 4.010068 4.742938 5.666545 5.989652 5.425129 48 H 2.668695 3.205916 3.956539 4.270615 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397952 0.000000 33 H 2.983413 4.162814 0.000000 34 H 4.434692 5.028101 4.942256 0.000000 35 H 2.824042 7.125558 4.716792 3.490234 0.000000 36 H 7.846215 8.838165 8.537190 5.234516 5.212475 37 H 9.101652 8.418677 9.218613 5.621535 6.806367 38 H 10.990847 9.141494 10.837565 6.998556 8.928209 39 H 9.422079 7.417893 9.465142 4.995638 8.072097 40 H 7.124496 6.528239 7.565081 2.751883 5.623881 41 H 3.367036 5.153560 4.130044 3.169736 4.522760 42 H 3.386796 7.792884 4.663331 6.930434 6.063202 43 H 2.135623 7.880952 3.960710 6.556435 4.572404 44 H 2.822174 5.161155 2.695143 3.633990 2.562068 45 H 4.114048 4.606102 3.796246 2.540247 3.070559 46 H 4.258788 7.390703 6.181437 2.647046 3.061419 47 H 4.432380 8.586981 6.758017 3.887972 2.512299 48 H 3.076397 7.832989 5.641094 3.742174 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726898 2.457287 0.000000 39 H 6.291965 4.957422 4.303631 0.000000 40 H 4.747584 4.298185 4.956597 2.472026 0.000000 41 H 8.218918 8.789533 10.064171 7.331635 5.454528 42 H 11.095221 12.212029 13.878318 11.570471 9.507085 43 H 9.719886 11.124380 13.085674 11.528637 9.238322 44 H 5.985350 7.000022 8.945147 8.242325 6.076025 45 H 4.836753 5.447688 7.241229 6.598991 4.561677 46 H 5.816442 6.898896 8.475475 6.380522 4.040480 47 H 5.392967 7.007416 8.908428 7.556084 5.157892 48 H 6.714264 8.125772 9.936623 8.085508 5.700045 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476346 5.985450 4.539448 0.000000 45 H 4.538411 7.176926 6.087827 1.771894 0.000000 46 H 3.518061 6.435687 6.082398 4.762042 4.411711 47 H 4.911856 6.909045 6.005492 4.906302 4.853280 48 H 3.564004 5.171799 4.573260 4.423884 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670045170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245477818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000004 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3622 149. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3668 3569. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000280 0.000001954 0.000001344 2 9 0.000000375 0.000001828 0.000001242 3 9 -0.000001569 -0.000000553 -0.000000699 4 8 -0.000000476 -0.000000339 -0.000000374 5 7 0.000001547 -0.000000362 0.000000029 6 7 0.000001738 -0.000001428 -0.000000585 7 7 0.000002070 -0.000001243 -0.000000391 8 7 -0.000000171 0.000000308 0.000000101 9 7 -0.000000176 -0.000003125 -0.000002048 10 6 0.000002152 -0.000001827 -0.000000672 11 6 0.000001747 -0.000000567 0.000000067 12 6 0.000001069 0.000000429 0.000000467 13 6 -0.000000068 0.000000382 0.000000215 14 6 -0.000000595 0.000001237 0.000000620 15 6 -0.000001740 0.000001380 0.000000490 16 6 -0.000000607 0.000001231 0.000000490 17 6 0.000000242 0.000001304 0.000000842 18 6 -0.000000228 0.000000442 0.000000615 19 6 0.000000096 -0.000002503 -0.000001424 20 6 -0.000000049 -0.000000254 -0.000000186 21 6 0.000000471 -0.000000330 -0.000000166 22 6 0.000000469 -0.000000989 -0.000000518 23 6 -0.000000092 -0.000001695 -0.000001097 24 6 -0.000000576 -0.000001762 -0.000001255 25 6 -0.000000632 -0.000000955 -0.000000770 26 6 -0.000000362 0.000000544 0.000000253 27 6 -0.000000928 -0.000000053 -0.000000187 28 6 -0.000001110 -0.000000025 -0.000000248 29 6 -0.000000827 0.000000706 0.000000261 30 6 -0.000000352 0.000001315 0.000000789 31 6 -0.000000069 0.000001212 0.000000742 32 1 0.000002365 -0.000002502 -0.000001097 33 1 0.000001782 0.000000016 0.000000436 34 1 -0.000000394 -0.000000342 -0.000000281 35 1 -0.000000226 0.000001755 0.000001103 36 1 0.000000494 0.000001541 0.000001010 37 1 0.000000997 0.000000194 0.000000292 38 1 0.000000949 -0.000001062 -0.000000497 39 1 -0.000001036 -0.000002266 -0.000001615 40 1 -0.000001030 -0.000000981 -0.000000838 41 1 -0.000001099 -0.000000629 -0.000000632 42 1 -0.000001001 0.000000783 0.000000278 43 1 -0.000000099 0.000001883 0.000001174 44 1 0.000001416 0.000000888 0.000000854 45 1 0.000001271 0.000000247 0.000000424 46 1 -0.000002029 0.000000756 0.000000064 47 1 -0.000002047 0.000001937 0.000000793 48 1 -0.000001941 0.000001520 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000407 RMS 0.000000091 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= 6.82D-11 DEPred=-1.30D-10 R=-5.25D-01 Trust test=-5.25D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00130 0.00157 0.00225 0.00267 0.00454 Eigenvalues --- 0.00650 0.00726 0.01026 0.01233 0.01408 Eigenvalues --- 0.01539 0.01712 0.01827 0.01936 0.02030 Eigenvalues --- 0.02063 0.02102 0.02142 0.02149 0.02173 Eigenvalues --- 0.02184 0.02197 0.02229 0.02234 0.02265 Eigenvalues --- 0.02294 0.02371 0.02485 0.02591 0.02689 Eigenvalues --- 0.03277 0.03405 0.03729 0.03906 0.04350 Eigenvalues --- 0.04547 0.04871 0.05184 0.05340 0.05561 Eigenvalues --- 0.05601 0.06001 0.06375 0.06754 0.07246 Eigenvalues --- 0.07865 0.08356 0.09153 0.09829 0.11986 Eigenvalues --- 0.12264 0.13092 0.13557 0.14177 0.14652 Eigenvalues --- 0.14842 0.15361 0.15585 0.15848 0.15863 Eigenvalues --- 0.15981 0.16014 0.16020 0.16517 0.17621 Eigenvalues --- 0.17980 0.19892 0.20114 0.21417 0.21546 Eigenvalues --- 0.21680 0.22051 0.22133 0.22655 0.22837 Eigenvalues --- 0.23144 0.23254 0.23693 0.24243 0.24651 Eigenvalues --- 0.24785 0.25303 0.26150 0.27227 0.27884 Eigenvalues --- 0.27964 0.28530 0.28911 0.29692 0.31607 Eigenvalues --- 0.32298 0.33215 0.33580 0.34328 0.34454 Eigenvalues --- 0.34588 0.34776 0.34852 0.35012 0.35315 Eigenvalues --- 0.35496 0.35519 0.35573 0.35588 0.35733 Eigenvalues --- 0.36027 0.36060 0.36175 0.36533 0.37410 Eigenvalues --- 0.37738 0.38722 0.39391 0.40378 0.41913 Eigenvalues --- 0.42086 0.42431 0.43400 0.44407 0.45329 Eigenvalues --- 0.46061 0.46208 0.47146 0.47590 0.48249 Eigenvalues --- 0.48532 0.49327 0.50016 0.50154 0.51758 Eigenvalues --- 0.52817 0.54495 0.55045 0.59575 0.60492 Eigenvalues --- 0.65675 0.71195 1.28778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-5.66087666D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.75830 0.17975 0.03242 -0.02736 0.05689 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.560707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927906 6.677677 2 9 0 -2.006201 10.812497 2.835534 3 9 0 2.413182 9.468397 0.000849 4 8 0 1.073027 8.393374 4.472299 5 7 0 1.116871 11.170549 5.083982 6 7 0 2.152640 10.907505 5.912780 7 7 0 2.697578 12.553243 4.460988 8 7 0 -0.511487 7.358092 6.486376 9 7 0 3.789991 4.281203 11.978025 10 6 0 3.071326 11.761207 5.500729 11 6 0 1.461872 12.147039 4.227197 12 6 0 -0.104897 10.396298 5.145671 13 6 0 -0.064362 9.169067 4.193948 14 6 0 -1.365213 8.319698 4.372517 15 6 0 -1.374019 7.104554 3.433812 16 6 0 -1.499536 7.859474 5.800683 17 6 0 -2.209282 7.235601 8.040793 18 6 0 -0.891013 7.006893 7.765463 19 6 0 2.997875 4.743554 11.268021 20 6 0 0.109593 6.428535 8.681396 21 6 0 -0.108413 6.397939 10.064253 22 6 0 0.832834 5.842975 10.916287 23 6 0 2.017453 5.315508 10.389369 24 6 0 2.251156 5.348249 9.010247 25 6 0 1.300429 5.902041 8.167192 26 6 0 0.063016 9.652205 2.751837 27 6 0 1.188618 9.324956 1.997854 28 6 0 1.314188 9.798957 0.702245 29 6 0 0.354136 10.599575 0.106121 30 6 0 -0.774482 10.932177 0.846925 31 6 0 -0.898462 10.457614 2.141437 32 1 0 4.042962 11.818838 5.970664 33 1 0 0.791106 12.526669 3.469979 34 1 0 0.903506 7.945436 5.320798 35 1 0 -2.219676 8.957440 4.136189 36 1 0 -2.757828 7.022022 8.946007 37 1 0 -1.011543 6.825022 10.485983 38 1 0 0.658245 5.824772 11.985836 39 1 0 3.169762 4.939655 8.604993 40 1 0 1.475154 5.923649 7.098022 41 1 0 1.961691 8.704726 2.430991 42 1 0 0.486794 10.952917 -0.909157 43 1 0 -1.557614 11.555498 0.432327 44 1 0 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6.319030 9.539038 4.984791 5.940525 18 C 2.539575 6.326964 8.790105 4.077342 5.343966 19 C 8.191499 11.531682 12.231728 7.950350 9.115195 20 C 3.986028 7.607221 9.481518 4.743975 6.036779 21 C 4.704245 8.680110 10.819346 6.053719 7.005871 22 C 6.078563 9.902264 11.609822 6.934494 7.904398 23 C 6.760536 10.171878 11.194840 6.736239 7.952339 24 C 6.292500 9.279557 9.908135 5.590505 7.113462 25 C 4.975479 7.966992 8.980327 4.462140 6.107132 26 C 5.265358 2.373803 3.622845 2.358976 2.975715 27 C 6.429426 3.622341 2.346947 2.646523 3.596602 28 C 7.599839 4.074698 1.344996 4.030773 4.595630 29 C 7.843836 3.614723 2.351662 4.944456 5.068222 30 C 6.924208 2.342225 3.608282 4.796056 4.646148 31 C 5.600315 1.354547 4.065421 3.685210 3.637088 32 H 8.071088 6.887244 6.619626 4.774873 3.125459 33 H 6.764362 3.341531 4.900920 4.262423 2.133117 34 H 4.125936 4.781524 5.735886 0.974339 3.240828 35 H 2.849028 2.275635 6.231011 3.357534 4.114451 36 H 2.453814 7.229836 10.617907 6.047324 6.865771 37 H 4.432301 8.684392 11.342584 6.555117 7.252266 38 H 6.777207 10.756612 12.648941 7.951289 8.742040 39 H 7.114949 9.724583 9.752601 5.779587 7.445530 40 H 4.914994 7.361350 7.988429 3.627074 5.631579 41 H 6.571581 4.511155 2.587012 2.248021 3.719189 42 H 8.878005 4.500828 2.596706 5.987905 6.030098 43 H 7.363684 2.555129 4.506594 5.765473 5.379493 44 H 4.130239 2.333371 6.147254 3.360638 2.075296 45 H 3.542390 3.868247 6.737191 2.708963 2.046092 46 H 4.208196 4.652082 5.516982 2.616559 5.170730 47 H 3.467194 4.384276 6.609500 3.938742 5.954790 48 H 4.613285 3.474303 4.914518 3.348672 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474920 6.433497 0.000000 9 N 9.131045 11.230577 7.624183 0.000000 10 C 1.320067 1.359437 5.761551 9.920802 0.000000 11 C 2.203360 1.321601 5.650844 11.285692 2.088323 12 C 2.438496 3.602092 3.345668 9.962208 3.475260 13 C 3.300249 4.376330 2.955465 9.966900 4.273102 14 C 4.630815 5.868304 2.474254 10.036400 5.727104 15 C 5.748481 6.879040 3.182198 10.375060 6.761483 16 C 4.758303 6.437547 1.302996 8.884969 6.017165 17 C 6.085859 8.072768 2.305152 7.760254 7.403908 18 C 5.283089 7.386443 1.379655 6.861986 6.590345 19 C 8.208978 10.364223 6.481942 1.159880 9.083750 20 C 5.648048 7.875377 2.463318 5.387404 6.879382 21 C 6.533243 8.783958 3.726335 4.831216 7.726651 22 C 7.240610 9.496096 4.871026 3.508731 8.328540 23 C 7.164395 9.380462 5.079473 2.595285 8.158216 24 C 6.364694 8.532701 4.247540 3.509174 7.356319 25 C 5.555476 7.741219 2.868496 4.831923 6.676521 26 C 3.991725 4.275294 4.420382 11.307543 4.588488 27 C 4.331333 4.331954 5.187074 11.480871 4.663694 28 C 5.392732 4.860864 6.538124 12.795250 5.473884 29 C 6.086603 5.317274 7.208617 13.880527 6.150960 30 C 5.850773 5.267306 6.681815 13.746682 6.093884 31 C 4.871822 4.764816 5.351193 12.525498 5.361288 32 H 2.099332 2.151402 6.395875 9.642008 1.080850 33 H 3.231524 2.148823 6.124507 12.221615 3.147901 34 H 3.268735 5.018949 1.925032 8.128780 4.392258 35 H 5.106484 6.100384 3.316504 10.930584 6.141480 36 H 6.957740 8.970577 3.347952 7.718754 8.264917 37 H 6.898761 9.103332 4.065843 5.634885 8.117173 38 H 8.059119 10.298278 5.827813 3.491489 9.117063 39 H 6.625539 8.681155 4.887634 3.492218 7.495313 40 H 5.167456 7.238769 2.525565 5.645399 6.259089 41 H 4.124506 4.412878 4.937223 10.679705 4.471761 42 H 7.022531 6.023875 8.283311 14.882955 6.958432 43 H 6.649906 5.944095 7.440706 14.656582 6.867175 44 H 3.262954 3.968442 4.036666 10.874858 4.124997 45 H 2.523231 4.196274 2.737812 9.113279 3.756677 46 H 5.645635 6.911277 3.002040 9.651281 6.643999 47 H 6.656619 7.875619 3.486545 10.576458 7.732675 48 H 6.074299 6.860920 4.184705 11.331246 6.938509 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346462 1.553549 0.000000 14 C 4.760469 2.549202 1.563819 0.000000 15 C 5.839382 3.921315 2.560317 1.535519 0.000000 16 C 5.443254 2.968086 2.521182 1.506489 2.487516 17 C 7.221018 4.774952 4.810113 3.917137 4.683920 18 C 6.669070 4.355382 4.256063 3.668843 4.359591 19 C 10.331704 8.891787 8.888474 8.909171 9.276993 20 C 7.373590 5.318881 5.260986 4.931328 5.495020 21 C 8.342012 6.338717 6.491654 6.137472 6.787033 22 C 9.213079 7.410269 7.553654 7.333927 7.902481 23 C 9.216879 7.603628 7.587300 7.527955 7.942452 24 C 8.350095 6.780024 6.569400 6.589095 6.879181 25 C 7.385772 5.594897 5.321916 5.229749 5.568087 26 C 3.218336 2.512431 1.526214 2.538112 3.003445 27 C 3.606770 3.567872 2.533198 3.629273 3.682291 28 C 4.237993 4.702622 3.806462 4.778942 4.684839 29 C 4.539272 5.064494 4.351072 5.133823 5.125936 30 C 4.231242 4.383461 3.849077 4.427619 4.658554 31 C 3.574315 3.107881 2.562982 3.125101 3.624831 32 H 3.131999 4.461946 5.200779 6.636747 7.616020 33 H 1.080475 2.854689 3.539695 4.812784 5.838527 34 H 4.377351 2.655988 1.924535 2.487247 3.074885 35 H 4.871922 2.749847 2.166449 1.092096 2.154450 36 H 8.144866 5.732917 5.869125 4.953802 5.683840 37 H 8.579863 6.488062 6.780959 6.303460 7.067011 38 H 10.040585 8.262511 8.509993 8.263272 8.882851 39 H 8.603974 7.243289 6.914101 7.064315 7.216221 40 H 6.853641 5.129602 4.619144 4.608374 4.789442 41 H 3.914804 3.808108 2.725531 3.871183 3.833166 42 H 5.362727 6.109081 5.433929 6.185455 6.093760 43 H 4.885515 5.066532 4.698367 5.102207 5.371548 44 H 2.733056 1.090353 2.190390 2.807519 4.226522 45 H 3.308902 1.090307 2.180511 2.762177 4.198941 46 H 6.024471 4.220774 2.782024 2.169587 1.092041 47 H 6.795265 4.715260 3.510883 2.171455 1.092338 48 H 5.800456 4.242328 2.824928 2.174002 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734820 6.613607 5.702111 0.000000 20 C 3.596581 2.537502 1.474668 4.227524 0.000000 21 C 4.716920 3.034753 2.503542 3.719553 1.400270 22 C 5.972907 4.411615 3.775452 2.453538 2.420887 23 C 6.316409 5.202679 4.266713 1.435405 2.792119 24 C 5.538524 4.939378 3.764813 2.453729 2.421043 25 C 4.155925 3.756652 2.486866 3.720021 1.399889 26 C 3.866641 6.243105 5.748416 10.258345 6.749362 27 C 4.882143 7.240734 6.554662 10.497554 7.363646 28 C 6.137810 8.534630 7.908703 11.833322 8.745150 29 C 6.585765 8.991465 8.551216 12.879067 9.539011 30 C 5.874260 8.214320 7.955351 12.693659 9.079831 31 C 4.527881 6.848504 6.598272 11.451046 7.747304 32 H 6.813570 8.023842 7.121813 8.900216 7.202418 33 H 5.697537 7.608552 7.193652 11.236377 8.050501 34 H 2.451998 4.194245 3.174516 7.071625 3.771592 35 H 2.120064 4.267407 4.329158 9.789928 5.699102 36 H 3.489654 1.079783 2.208826 6.611451 2.940128 37 H 4.822889 2.753564 2.729255 4.584706 2.161176 38 H 6.859457 5.077059 4.648565 2.675474 3.403655 39 H 6.179955 5.875696 4.633376 2.675765 3.404002 40 H 3.778794 4.023072 2.686567 4.593495 2.150985 41 H 4.904016 7.143194 6.283084 9.739489 6.904989 42 H 7.650939 10.059268 9.629045 13.897676 10.610892 43 H 6.517915 8.773535 8.655001 13.585556 9.854566 44 H 3.355891 5.095269 4.950983 9.787782 6.059338 45 H 2.579873 3.931250 3.509392 8.029906 4.423643 46 H 2.771800 4.805592 4.202199 8.590288 5.102657 47 H 2.697389 4.501013 4.416701 9.468546 5.611711 48 H 3.440368 5.716447 5.412413 10.249480 6.538376 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789203 2.407533 1.386113 0.000000 26 C 8.005689 9.042183 8.997703 7.904409 6.702312 27 C 8.678509 9.580669 9.337032 8.131226 7.056174 28 C 10.061705 10.963947 10.697489 9.471516 8.420901 29 C 10.818137 11.820071 11.680462 10.509928 9.377802 30 C 10.293790 11.396293 11.419287 10.342851 9.121066 31 C 8.937346 10.064306 10.147522 9.121746 7.867534 32 H 7.961000 8.394942 8.119171 7.370085 6.881476 33 H 9.047371 10.006049 10.068899 9.184554 8.136887 34 H 5.091079 5.977861 5.817887 4.708882 3.526325 35 H 6.793410 8.061478 8.385654 7.534656 6.162434 36 H 2.942679 4.262043 5.272457 5.281625 4.281397 37 H 1.084389 2.133379 3.385673 3.873481 3.402043 38 H 2.146803 1.083858 2.157661 3.408602 3.873036 39 H 3.873301 3.408708 2.157099 1.083981 2.147617 40 H 3.395756 3.872754 3.390707 2.142398 1.083569 41 H 8.238524 9.025751 8.650184 7.391640 6.418436 42 H 11.896127 12.886907 12.719277 11.529088 10.418900 43 H 11.021552 12.176230 12.282560 11.252439 9.997906 44 H 6.996625 8.149001 8.469373 7.717575 6.493408 45 H 5.341907 6.429270 6.724732 6.024457 4.851818 46 H 6.461404 7.448568 7.318921 6.159289 4.927801 47 H 6.817041 7.974659 8.117547 7.145101 5.828703 48 H 7.844024 8.946152 8.937921 7.824536 6.542474 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825257 2.428924 1.384938 0.000000 30 C 2.443036 2.785958 2.380686 1.390394 0.000000 31 C 1.394887 2.378956 2.720463 2.394090 1.384321 32 H 5.558337 5.490896 6.267564 7.034693 7.088486 33 H 3.050965 3.546284 3.921017 3.901304 3.445850 34 H 3.196724 3.609200 4.993519 5.877000 5.634875 35 H 2.758588 4.040299 4.998832 5.055944 4.099687 36 H 7.296763 8.315935 9.604806 10.031291 9.209675 37 H 8.304496 9.118043 10.486889 11.128965 10.480285 38 H 10.013504 10.596809 11.980978 12.806985 12.337489 39 H 8.131385 8.173743 9.460940 10.592133 10.566693 40 H 5.897930 6.136995 7.479965 8.485732 8.320002 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162172 1.083382 44 H 2.753113 3.993491 4.929131 4.988461 4.059676 45 H 3.461369 4.469044 5.689988 6.121739 5.431169 46 H 3.332423 3.678441 4.770538 5.475908 5.248039 47 H 4.010076 4.742962 5.666581 5.989685 5.425149 48 H 2.668706 3.205939 3.956577 4.270655 3.875181 31 32 33 34 35 31 C 0.000000 32 H 6.397935 0.000000 33 H 2.983395 4.162814 0.000000 34 H 4.434689 5.028096 4.942253 0.000000 35 H 2.824034 7.125555 4.716783 3.490232 0.000000 36 H 7.846190 8.838148 8.537152 5.234520 5.212465 37 H 9.101646 8.418689 9.218603 5.621554 6.806370 38 H 10.990848 9.141522 10.837569 6.998578 8.928213 39 H 9.422095 7.417906 9.465155 4.995655 8.072103 40 H 7.124508 6.528233 7.565084 2.751895 5.623887 41 H 3.367036 5.153509 4.130013 3.169741 4.522764 42 H 3.386796 7.792823 4.663274 6.930436 6.063203 43 H 2.135624 7.880924 3.960680 6.556433 4.572399 44 H 2.822166 5.161157 2.695142 3.633988 2.562068 45 H 4.114042 4.606104 3.796245 2.540246 3.070566 46 H 4.258807 7.390692 6.181440 2.647036 3.061420 47 H 4.432387 8.586974 6.758013 3.887968 2.512300 48 H 3.076417 7.832974 5.641094 3.742161 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726894 2.457285 0.000000 39 H 6.291968 4.957422 4.303631 0.000000 40 H 4.747590 4.298187 4.956596 2.472024 0.000000 41 H 8.218928 8.789556 10.064202 7.331677 5.454565 42 H 11.095214 12.212033 13.878333 11.570510 9.507119 43 H 9.719859 11.124369 13.085672 11.528657 9.238338 44 H 5.985308 7.000005 8.945138 8.242323 6.076019 45 H 4.836720 5.447678 7.241225 6.598984 4.561664 46 H 5.816449 6.898902 8.475477 6.380526 4.040488 47 H 5.392984 7.007428 8.908434 7.556091 5.157905 48 H 6.714271 8.125780 9.936628 8.085512 5.700053 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476335 5.985430 4.539435 0.000000 45 H 4.538402 7.176911 6.087818 1.771894 0.000000 46 H 3.518100 6.435736 6.082427 4.762045 4.411708 47 H 4.911882 6.909083 6.005510 4.906304 4.853283 48 H 3.564021 5.171843 4.573291 4.423893 4.756479 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318870 0.0729698 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4683717343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4259149263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000002 0.000007 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3670 3471. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 0.000001420 0.000001360 2 9 -0.000000048 0.000002028 0.000001074 3 9 -0.000001829 -0.000000750 -0.000000722 4 8 -0.000000406 -0.000000519 -0.000000425 5 7 0.000000482 -0.000000928 -0.000000242 6 7 0.000001918 -0.000000991 -0.000000686 7 7 0.000001065 -0.000001370 0.000000128 8 7 -0.000000247 0.000000752 -0.000000546 9 7 0.000000297 -0.000002967 -0.000002117 10 6 0.000003016 -0.000001567 -0.000000412 11 6 0.000002140 -0.000001044 -0.000000711 12 6 0.000000947 0.000001142 0.000000778 13 6 -0.000000265 0.000000958 0.000000295 14 6 -0.000000426 0.000001386 0.000000109 15 6 -0.000002022 0.000001997 0.000000549 16 6 -0.000000426 0.000000842 0.000001839 17 6 0.000000177 0.000001250 0.000001816 18 6 -0.000000181 0.000000113 -0.000000161 19 6 0.000000435 -0.000003441 -0.000000259 20 6 0.000000046 -0.000000396 -0.000000645 21 6 0.000000182 -0.000000389 -0.000000452 22 6 -0.000000146 -0.000000604 -0.000000310 23 6 -0.000000229 -0.000001166 -0.000001882 24 6 -0.000000591 -0.000001893 -0.000001311 25 6 -0.000001642 -0.000000221 -0.000001116 26 6 0.000000912 0.000000444 0.000000128 27 6 -0.000001099 0.000000006 -0.000000165 28 6 -0.000001575 0.000000147 -0.000000507 29 6 -0.000000328 0.000000324 0.000000161 30 6 -0.000000358 0.000001231 0.000001363 31 6 -0.000000275 0.000001708 -0.000000174 32 1 0.000002494 -0.000002486 -0.000000966 33 1 0.000002091 0.000000089 0.000000635 34 1 -0.000000112 -0.000000596 0.000000077 35 1 -0.000000112 0.000001290 0.000001095 36 1 0.000000443 0.000001439 0.000001166 37 1 0.000001215 0.000000074 0.000000117 38 1 0.000001100 -0.000001098 -0.000000429 39 1 -0.000000926 -0.000002277 -0.000001519 40 1 -0.000001130 -0.000000895 -0.000000853 41 1 -0.000001112 -0.000000693 -0.000000576 42 1 -0.000001045 0.000000687 0.000000371 43 1 -0.000000134 0.000001921 0.000001224 44 1 0.000001690 0.000000634 0.000000933 45 1 0.000001384 0.000000229 0.000000187 46 1 -0.000001688 0.000000549 0.000000031 47 1 -0.000002103 0.000002016 0.000000948 48 1 -0.000001837 0.000001615 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001655 RMS 0.000000353 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= -5.78D-11 DEPred=-1.56D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00195 0.00305 0.00367 0.00441 0.00674 Eigenvalues --- 0.00895 0.00930 0.01029 0.01154 0.01365 Eigenvalues --- 0.01636 0.01750 0.01813 0.01935 0.02068 Eigenvalues --- 0.02069 0.02087 0.02132 0.02153 0.02176 Eigenvalues --- 0.02196 0.02198 0.02241 0.02251 0.02278 Eigenvalues --- 0.02310 0.02390 0.02486 0.02620 0.02786 Eigenvalues --- 0.03042 0.03480 0.03536 0.03819 0.04520 Eigenvalues --- 0.04770 0.04945 0.05154 0.05343 0.05580 Eigenvalues --- 0.05609 0.06020 0.06359 0.06708 0.07070 Eigenvalues --- 0.07799 0.08314 0.08654 0.08897 0.11421 Eigenvalues --- 0.11628 0.13510 0.13833 0.13949 0.14423 Eigenvalues --- 0.14843 0.15315 0.15595 0.15792 0.15900 Eigenvalues --- 0.15956 0.16009 0.16052 0.16761 0.17543 Eigenvalues --- 0.18273 0.19240 0.19640 0.20385 0.21593 Eigenvalues --- 0.21627 0.21910 0.22034 0.22339 0.22566 Eigenvalues --- 0.22937 0.22975 0.23715 0.23868 0.24277 Eigenvalues --- 0.24724 0.25127 0.25917 0.26488 0.27258 Eigenvalues --- 0.27777 0.28329 0.29004 0.29689 0.30581 Eigenvalues --- 0.31800 0.32827 0.33659 0.34330 0.34371 Eigenvalues --- 0.34618 0.34695 0.34880 0.34951 0.35260 Eigenvalues --- 0.35483 0.35518 0.35568 0.35587 0.35649 Eigenvalues --- 0.35934 0.36029 0.36347 0.36416 0.36658 Eigenvalues --- 0.37778 0.38236 0.38803 0.40755 0.41406 Eigenvalues --- 0.41890 0.42485 0.43227 0.44007 0.44443 Eigenvalues --- 0.45299 0.46128 0.46501 0.47023 0.47682 Eigenvalues --- 0.48423 0.49008 0.49715 0.50016 0.50869 Eigenvalues --- 0.51794 0.53189 0.53651 0.55334 0.59935 Eigenvalues --- 0.60888 0.64248 1.28717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-7.18184387D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08193 0.24222 0.15573 0.26329 0.25683 Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.00001 3.10882 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00001 0.00000 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00001 0.00069 D123 -0.00875 0.00000 0.00000 0.00000 0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.085397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927886 6.677680 2 9 0 -2.006186 10.812518 2.835521 3 9 0 2.413176 9.468319 0.000850 4 8 0 1.073023 8.393386 4.472318 5 7 0 1.116867 11.170565 5.083993 6 7 0 2.152635 10.907516 5.912793 7 7 0 2.697570 12.553272 4.461021 8 7 0 -0.511495 7.358100 6.486377 9 7 0 3.790019 4.281214 11.977994 10 6 0 3.071320 11.761226 5.500755 11 6 0 1.461869 12.147064 4.227219 12 6 0 -0.104901 10.396316 5.145677 13 6 0 -0.064363 9.169082 4.193959 14 6 0 -1.365218 8.319716 4.372525 15 6 0 -1.374026 7.104577 3.433815 16 6 0 -1.499547 7.859482 5.800689 17 6 0 -2.209293 7.235574 8.040791 18 6 0 -0.891022 7.006881 7.765459 19 6 0 2.997892 4.743560 11.268000 20 6 0 0.109589 6.428526 8.681386 21 6 0 -0.108407 6.397937 10.064245 22 6 0 0.832847 5.842983 10.916275 23 6 0 2.017464 5.315513 10.389352 24 6 0 2.251154 5.348243 9.010227 25 6 0 1.300420 5.902031 8.167176 26 6 0 0.063024 9.652208 2.751845 27 6 0 1.188620 9.324934 1.997864 28 6 0 1.314190 9.798909 0.702245 29 6 0 0.354149 10.599530 0.106110 30 6 0 -0.774464 10.932159 0.846913 31 6 0 -0.898447 10.457617 2.141432 32 1 0 4.042955 11.818854 5.970693 33 1 0 0.791105 12.526704 3.470005 34 1 0 0.903499 7.945449 5.320818 35 1 0 -2.219680 8.957458 4.136197 36 1 0 -2.757839 7.021977 8.946001 37 1 0 -1.011535 6.825022 10.485977 38 1 0 0.658269 5.824788 11.985827 39 1 0 3.169756 4.939646 8.604970 40 1 0 1.475136 5.923634 7.098004 41 1 0 1.961685 8.704701 2.431009 42 1 0 0.486809 10.952854 -0.909174 43 1 0 -1.557590 11.555482 0.432307 44 1 0 -0.946561 11.045005 4.901382 45 1 0 -0.209773 10.061723 6.178062 46 1 0 -0.495113 6.482285 3.614978 47 1 0 -2.270857 6.503551 3.600144 48 1 0 -1.365182 7.427030 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648880 4.244152 4.790147 0.000000 5 N 5.472205 3.864879 5.515106 2.844079 0.000000 6 N 5.994984 5.174401 6.090175 3.092148 1.352375 7 N 7.660893 5.272362 5.430556 4.465863 2.190570 8 N 2.553165 5.243649 7.420834 2.763865 4.376429 9 N 9.348777 12.642735 13.124547 8.979266 10.106243 10 C 7.270109 5.812451 5.994958 4.048854 2.083857 11 C 6.606908 3.968028 5.093413 3.781715 1.344112 12 C 4.096431 3.020750 5.802683 2.419224 1.447751 13 C 4.035566 2.883906 4.879540 1.404576 2.488654 14 C 2.848971 2.997879 5.891272 2.441394 3.846332 15 C 3.717696 3.808728 5.631645 2.954246 5.045780 16 C 1.733180 4.215368 7.178850 2.944102 4.280484 17 C 1.717968 6.319068 9.539026 4.984790 5.940551 18 C 2.539573 6.326986 8.790083 4.077334 5.343982 19 C 8.191498 11.531685 12.231676 7.950324 9.115185 20 C 3.986025 7.607236 9.481485 4.743958 6.036786 21 C 4.704242 8.680123 10.819313 6.053696 7.005867 22 C 6.078561 9.902272 11.609780 6.934467 7.904386 23 C 6.760533 10.171882 11.194791 6.736213 7.952329 24 C 6.292495 9.279561 9.908085 5.590484 7.113463 25 C 4.975473 7.966999 8.980284 4.462122 6.107139 26 C 5.265375 2.373805 3.622844 2.358974 2.975720 27 C 6.429430 3.622342 2.346947 2.646519 3.596622 28 C 7.599843 4.074698 1.344996 4.030769 4.595660 29 C 7.843850 3.614723 2.351661 4.944453 5.068248 30 C 6.924232 2.342225 3.608282 4.796054 4.646162 31 C 5.600343 1.354548 4.065421 3.685210 3.637094 32 H 8.071108 6.887243 6.619684 4.774877 3.125461 33 H 6.764395 3.341533 4.901006 4.262443 2.133118 34 H 4.125936 4.781532 5.735879 0.974340 3.240830 35 H 2.849040 2.275651 6.231005 3.357536 4.114451 36 H 2.453815 7.229879 10.617896 6.047322 6.865802 37 H 4.432298 8.684408 11.342554 6.555093 7.252259 38 H 6.777206 10.756620 12.648900 7.951260 8.742022 39 H 7.114944 9.724585 9.752547 5.779570 7.445535 40 H 4.914987 7.361355 7.988385 3.627065 5.631597 41 H 6.571577 4.511156 2.587011 2.248017 3.719211 42 H 8.878017 4.500828 2.596705 5.987902 6.030126 43 H 7.363713 2.555127 4.506594 5.765471 5.379504 44 H 4.130277 2.333375 6.147275 3.360639 2.075294 45 H 3.542415 3.868252 6.737205 2.708962 2.046091 46 H 4.208191 4.652076 5.516925 2.616560 5.170730 47 H 3.467176 4.384278 6.609458 3.938743 5.954788 48 H 4.613278 3.474287 4.914480 3.348681 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474924 6.433504 0.000000 9 N 9.131023 11.230551 7.624180 0.000000 10 C 1.320067 1.359437 5.761556 9.920774 0.000000 11 C 2.203360 1.321600 5.650852 11.285672 2.088324 12 C 2.438496 3.602091 3.345676 9.962201 3.475261 13 C 3.300246 4.376339 2.955463 9.966882 4.273106 14 C 4.630813 5.868311 2.474252 10.036391 5.727108 15 C 5.748480 6.879050 3.182196 10.375054 6.761488 16 C 4.758310 6.437559 1.302996 8.884966 6.017175 17 C 6.085882 8.072792 2.305154 7.760256 7.403931 18 C 5.283103 7.386458 1.379655 6.861987 6.590360 19 C 8.208962 10.364205 6.481940 1.159880 9.083730 20 C 5.648053 7.875382 2.463315 5.387406 6.879387 21 C 6.533236 8.783949 3.726329 4.831220 7.726641 22 C 7.240592 9.496077 4.871020 3.508737 8.328519 23 C 7.164381 9.380448 5.079469 2.595287 8.158200 24 C 6.364694 8.532702 4.247537 3.509174 7.356319 25 C 5.555483 7.741228 2.868494 4.831924 6.676530 26 C 3.991725 4.275312 4.420377 11.307516 4.588497 27 C 4.331346 4.332002 5.187058 11.480827 4.663724 28 C 5.392755 4.860931 6.538108 12.795203 5.473928 29 C 6.086622 5.317329 7.208607 13.880489 6.150995 30 C 5.850783 5.267335 6.681812 13.746656 6.093903 31 C 4.871825 4.764830 5.351195 12.525480 5.361296 32 H 2.099332 2.151403 6.395879 9.641974 1.080850 33 H 3.231524 2.148821 6.124519 12.221599 3.147901 34 H 3.268733 5.018961 1.925024 8.128753 4.392263 35 H 5.106482 6.100389 3.316502 10.930578 6.141483 36 H 6.957767 8.970605 3.347953 7.718758 8.264944 37 H 6.898749 9.103318 4.065835 5.634891 8.117158 38 H 8.059094 10.298249 5.827807 3.491496 9.117032 39 H 6.625544 8.681162 4.887634 3.492213 7.495319 40 H 5.167477 7.238793 2.525566 5.645400 6.259113 41 H 4.124522 4.412933 4.937202 10.679653 4.471798 42 H 7.022554 6.023936 8.283298 14.882912 6.958473 43 H 6.649914 5.944116 7.440705 14.656562 6.867190 44 H 3.262954 3.968436 4.036676 10.874857 4.124996 45 H 2.523233 4.196271 2.737823 9.113279 3.756678 46 H 5.645635 6.911287 3.002042 9.651276 6.644006 47 H 6.656616 7.875627 3.486538 10.576454 7.732679 48 H 6.074296 6.860931 4.184702 11.331239 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760475 2.549202 1.563819 0.000000 15 C 5.839389 3.921313 2.560316 1.535518 0.000000 16 C 5.443266 2.968098 2.521187 1.506490 2.487514 17 C 7.221045 4.774981 4.810124 3.917142 4.683914 18 C 6.669087 4.355401 4.256065 3.668842 4.359585 19 C 10.331691 8.891784 8.888460 8.909164 9.276989 20 C 7.373598 5.318891 5.260980 4.931323 5.495013 21 C 8.342007 6.338718 6.491643 6.137466 6.787026 22 C 9.213065 7.410264 7.553639 7.333919 7.902476 23 C 9.216868 7.603625 7.587285 7.527947 7.942446 24 C 8.350096 6.780028 6.569389 6.589088 6.879173 25 C 7.385780 5.594906 5.321908 5.229742 5.568077 26 C 3.218354 2.512435 1.526215 2.538112 3.003435 27 C 3.606814 3.567882 2.533198 3.629265 3.682268 28 C 4.238052 4.702638 3.806463 4.778932 4.684806 29 C 4.539322 5.064509 4.351074 5.133816 5.125905 30 C 4.231271 4.383471 3.849078 4.427616 4.658532 31 C 3.574329 3.107888 2.562984 3.125104 3.624819 32 H 3.132000 4.461947 5.200782 6.636749 7.616025 33 H 1.080474 2.854690 3.539712 4.812797 5.838541 34 H 4.377362 2.655992 1.924538 2.487250 3.074893 35 H 4.871927 2.749846 2.166452 1.092095 2.154446 36 H 8.144897 5.732949 5.869137 4.953807 5.683833 37 H 8.579854 6.488060 6.780947 6.303452 7.067003 38 H 10.040564 8.262502 8.509976 8.263264 8.882848 39 H 8.603979 7.243296 6.914093 7.064309 7.216213 40 H 6.853660 5.129618 4.619142 4.608368 4.789429 41 H 3.914850 3.808119 2.725531 3.871173 3.833144 42 H 5.362780 6.109098 5.433930 6.185447 6.093725 43 H 4.885536 5.066541 4.698368 5.102206 5.371527 44 H 2.733050 1.090353 2.190389 2.807519 4.226518 45 H 3.308900 1.090306 2.180508 2.762174 4.198939 46 H 6.024478 4.220775 2.782021 2.169588 1.092042 47 H 6.795271 4.715258 3.510881 2.171453 1.092338 48 H 5.800462 4.242323 2.824928 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775450 2.453541 2.420887 23 C 6.316405 5.202677 4.266712 1.435407 2.792119 24 C 5.538521 4.939374 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399888 26 C 3.866645 6.243116 5.748417 10.258323 6.749353 27 C 4.882137 7.240732 6.554650 10.497518 7.363624 28 C 6.137803 8.534628 7.908690 11.833283 8.745127 29 C 6.585763 8.991473 8.551211 12.879035 9.538996 30 C 5.874265 8.214339 7.955356 12.693640 9.079826 31 C 4.527891 6.848527 6.598282 11.451034 7.747304 32 H 6.813579 8.023862 7.121826 8.900191 7.202420 33 H 5.697555 7.608583 7.193673 11.236368 8.050512 34 H 2.451998 4.194240 3.174506 7.071602 3.771574 35 H 2.120065 4.267417 4.329160 9.789924 5.699100 36 H 3.489657 1.079783 2.208826 6.611453 2.940128 37 H 4.822882 2.753564 2.729251 4.584708 2.161174 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179954 5.875692 4.633375 2.675765 3.404001 40 H 3.778792 4.023065 2.686564 4.593499 2.150984 41 H 4.904005 7.143182 6.283064 9.739445 6.904959 42 H 7.650935 10.059274 9.629038 13.897641 10.610875 43 H 6.517923 8.773560 8.655011 13.585542 9.854567 44 H 3.355906 5.095306 4.951007 9.787786 6.059353 45 H 2.579883 3.931280 3.509415 8.029910 4.423658 46 H 2.771802 4.805588 4.202195 8.590285 5.102651 47 H 2.697381 4.500998 4.416688 9.468543 5.611700 48 H 3.440365 5.716442 5.412407 10.249476 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042165 8.997682 7.904390 6.702297 27 C 8.678484 9.580638 9.336997 8.131192 7.056144 28 C 10.061681 10.963916 10.697452 9.471478 8.420869 29 C 10.818123 11.820049 11.680433 10.509897 9.377777 30 C 10.293785 11.396281 11.419270 10.342833 9.121051 31 C 8.937345 10.064299 10.147510 9.121735 7.867527 32 H 7.960987 8.394916 8.119151 7.370083 6.881484 33 H 9.047370 10.006039 10.068892 9.184558 8.136897 34 H 5.091056 5.977834 5.817863 4.708864 3.526309 35 H 6.793406 8.061473 8.385648 7.534651 6.162429 36 H 2.942683 4.262046 5.272457 5.281621 4.281392 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238491 9.025711 8.650141 7.391598 6.418399 42 H 11.896111 12.886883 12.719245 11.529054 10.418872 43 H 11.021553 12.176224 12.282548 11.252425 9.997896 44 H 6.996634 8.149004 8.469376 7.717583 6.493420 45 H 5.341912 6.429269 6.724735 6.024468 4.851834 46 H 6.461401 7.448566 7.318917 6.159282 4.927793 47 H 6.817033 7.974654 8.117541 7.145090 5.828690 48 H 7.844017 8.946146 8.937914 7.824528 6.542465 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558344 5.490923 6.267605 7.034726 7.088503 33 H 3.050997 3.546343 3.921094 3.901374 3.445895 34 H 3.196725 3.609196 4.993515 5.876998 5.634875 35 H 2.758595 4.040299 4.998831 5.055946 4.099693 36 H 7.296777 8.315934 9.604805 10.031302 9.209698 37 H 8.304484 9.118021 10.486868 11.128955 10.480283 38 H 10.013485 10.596777 11.980946 12.806963 12.337478 39 H 8.131366 8.173708 9.460900 10.592099 10.566671 40 H 5.897918 6.136967 7.479933 8.485705 8.319986 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993502 4.929148 4.988479 4.059689 45 H 3.461370 4.469051 5.690000 6.121751 5.431177 46 H 3.332406 3.678405 4.770491 5.475865 5.248008 47 H 4.010069 4.742940 5.666548 5.989655 5.425131 48 H 2.668695 3.205918 3.956543 4.270618 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397942 0.000000 33 H 2.983423 4.162814 0.000000 34 H 4.434692 5.028099 4.942270 0.000000 35 H 2.824044 7.125557 4.716795 3.490234 0.000000 36 H 7.846217 8.838172 8.537186 5.234516 5.212477 37 H 9.101647 8.418670 9.218598 5.621528 6.806365 38 H 10.990841 9.141485 10.837552 6.998549 8.928208 39 H 9.422081 7.417910 9.465162 4.995641 8.072098 40 H 7.124501 6.528257 7.565105 2.751890 5.623883 41 H 3.367036 5.153542 4.130070 3.169735 4.522762 42 H 3.386796 7.792862 4.663347 6.930433 6.063205 43 H 2.135623 7.880938 3.960714 6.556435 4.572406 44 H 2.822174 5.161156 2.695136 3.633991 2.562068 45 H 4.114047 4.606105 3.796242 2.540248 3.070560 46 H 4.258789 7.390698 6.181453 2.647046 3.061418 47 H 4.432380 8.586976 6.758026 3.887972 2.512296 48 H 3.076396 7.832980 5.641108 3.742173 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726901 2.457287 0.000000 39 H 6.291963 4.957421 4.303631 0.000000 40 H 4.747582 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789525 10.064161 7.331635 5.454531 42 H 11.095224 12.212022 13.878310 11.570471 9.507089 43 H 9.719890 11.124375 13.085668 11.528639 9.238326 44 H 5.985350 7.000012 8.945138 8.242332 6.076035 45 H 4.836754 5.447678 7.241219 6.598999 4.561688 46 H 5.816443 6.898898 8.475477 6.380519 4.040476 47 H 5.392968 7.007419 8.908432 7.556080 5.157886 48 H 6.714264 8.125771 9.936623 8.085506 5.700043 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476345 5.985449 4.539447 0.000000 45 H 4.538408 7.176924 6.087826 1.771894 0.000000 46 H 3.518063 6.435689 6.082399 4.762043 4.411711 47 H 4.911858 6.909049 6.005494 4.906301 4.853279 48 H 3.564007 5.171803 4.573260 4.423882 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670346628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245779392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000008 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3660 3658. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3660 3658. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000001919 0.000001149 2 9 0.000000531 0.000001834 0.000001224 3 9 -0.000001541 -0.000000612 -0.000000758 4 8 -0.000000555 -0.000000230 -0.000000126 5 7 0.000001991 -0.000000401 0.000000125 6 7 0.000001788 -0.000001092 -0.000000502 7 7 0.000002473 -0.000001374 -0.000000329 8 7 -0.000000482 0.000000243 0.000000218 9 7 -0.000000079 -0.000003154 -0.000001866 10 6 0.000001926 -0.000001983 -0.000000638 11 6 0.000001624 -0.000000629 0.000000024 12 6 0.000001058 0.000000105 0.000000494 13 6 0.000000032 0.000000425 0.000000147 14 6 -0.000000631 0.000001117 0.000000965 15 6 -0.000001734 0.000001276 0.000000555 16 6 -0.000000030 0.000001149 0.000000726 17 6 0.000000083 0.000001466 0.000000696 18 6 0.000000001 0.000000644 0.000000018 19 6 0.000000017 -0.000002327 -0.000001686 20 6 -0.000000052 -0.000000323 -0.000000038 21 6 0.000000486 -0.000000138 -0.000000022 22 6 0.000000684 -0.000001323 -0.000000567 23 6 -0.000000341 -0.000001764 -0.000001209 24 6 -0.000000635 -0.000001605 -0.000001272 25 6 -0.000000243 -0.000001289 -0.000000721 26 6 -0.000000503 0.000000598 0.000000156 27 6 -0.000000686 -0.000000141 -0.000000527 28 6 -0.000001084 -0.000000078 0.000000124 29 6 -0.000000995 0.000000825 0.000000239 30 6 -0.000000257 0.000001392 0.000000590 31 6 -0.000000318 0.000001246 0.000000935 32 1 0.000002223 -0.000002355 -0.000001086 33 1 0.000001644 -0.000000039 0.000000215 34 1 -0.000000403 -0.000000338 -0.000000313 35 1 -0.000000395 0.000002047 0.000001071 36 1 0.000000482 0.000001516 0.000001174 37 1 0.000000840 0.000000250 0.000000344 38 1 0.000000878 -0.000001089 -0.000000464 39 1 -0.000001040 -0.000002213 -0.000001641 40 1 -0.000000992 -0.000000885 -0.000000790 41 1 -0.000001165 -0.000000596 -0.000000638 42 1 -0.000001031 0.000000753 0.000000222 43 1 -0.000000075 0.000001872 0.000001167 44 1 0.000001293 0.000000794 0.000000874 45 1 0.000001226 0.000000343 0.000000502 46 1 -0.000002077 0.000000814 0.000000064 47 1 -0.000002027 0.000001895 0.000000733 48 1 -0.000001950 0.000001455 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001095 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 0.000000079 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= -1.14D-11 DEPred=-1.09D-10 R= 1.05D-01 Trust test= 1.05D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00073 0.00189 0.00299 0.00370 0.00717 Eigenvalues --- 0.00734 0.01057 0.01140 0.01373 0.01515 Eigenvalues --- 0.01644 0.01708 0.01750 0.01951 0.01984 Eigenvalues --- 0.02065 0.02110 0.02146 0.02158 0.02162 Eigenvalues --- 0.02185 0.02203 0.02237 0.02269 0.02291 Eigenvalues --- 0.02337 0.02367 0.02506 0.02707 0.02822 Eigenvalues --- 0.02874 0.03232 0.03566 0.04097 0.04530 Eigenvalues --- 0.04761 0.04921 0.05206 0.05447 0.05570 Eigenvalues --- 0.05647 0.06010 0.06438 0.06953 0.07246 Eigenvalues --- 0.07813 0.08564 0.08932 0.09320 0.10440 Eigenvalues --- 0.12210 0.12764 0.13715 0.13995 0.14463 Eigenvalues --- 0.14784 0.15253 0.15557 0.15731 0.15854 Eigenvalues --- 0.15929 0.15957 0.15990 0.16068 0.17124 Eigenvalues --- 0.18382 0.19071 0.19609 0.20449 0.21217 Eigenvalues --- 0.21865 0.21969 0.22031 0.22170 0.22651 Eigenvalues --- 0.23004 0.23268 0.23578 0.23723 0.24283 Eigenvalues --- 0.24635 0.24949 0.25630 0.26912 0.27523 Eigenvalues --- 0.28062 0.28708 0.28800 0.29650 0.30186 Eigenvalues --- 0.30961 0.32664 0.33516 0.33740 0.34337 Eigenvalues --- 0.34469 0.34688 0.34798 0.34838 0.35283 Eigenvalues --- 0.35458 0.35494 0.35510 0.35582 0.35641 Eigenvalues --- 0.35968 0.36013 0.36318 0.36496 0.36810 Eigenvalues --- 0.37933 0.38670 0.39292 0.40453 0.40882 Eigenvalues --- 0.41724 0.42230 0.42784 0.43296 0.44373 Eigenvalues --- 0.45362 0.45657 0.46228 0.47219 0.47958 Eigenvalues --- 0.48446 0.48725 0.48979 0.49882 0.50849 Eigenvalues --- 0.51507 0.53113 0.53647 0.55075 0.59798 Eigenvalues --- 0.61090 0.64547 1.28350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-3.72822153D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.63425 0.11962 0.15776 0.01734 0.07103 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.01586 D89 3.13790 0.00000 0.00000 0.00000 -0.00001 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.732326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927892 6.677682 2 9 0 -2.006187 10.812512 2.835520 3 9 0 2.413182 9.468325 0.000856 4 8 0 1.073026 8.393387 4.472321 5 7 0 1.116869 11.170568 5.083988 6 7 0 2.152641 10.907526 5.912784 7 7 0 2.697562 12.553283 4.461009 8 7 0 -0.511494 7.358100 6.486378 9 7 0 3.790015 4.281205 11.977993 10 6 0 3.071319 11.761241 5.500742 11 6 0 1.461861 12.147068 4.227212 12 6 0 -0.104897 10.396316 5.145679 13 6 0 -0.064361 9.169082 4.193962 14 6 0 -1.365217 8.319716 4.372527 15 6 0 -1.374025 7.104575 3.433819 16 6 0 -1.499546 7.859484 5.800691 17 6 0 -2.209292 7.235583 8.040793 18 6 0 -0.891022 7.006884 7.765461 19 6 0 2.997888 4.743549 11.267997 20 6 0 0.109588 6.428525 8.681387 21 6 0 -0.108409 6.397934 10.064246 22 6 0 0.832844 5.842973 10.916275 23 6 0 2.017459 5.315502 10.389350 24 6 0 2.251150 5.348236 9.010226 25 6 0 1.300418 5.902028 8.167175 26 6 0 0.063025 9.652207 2.751846 27 6 0 1.188623 9.324936 1.997867 28 6 0 1.314194 9.798911 0.702249 29 6 0 0.354150 10.599528 0.106112 30 6 0 -0.774465 10.932153 0.846912 31 6 0 -0.898447 10.457613 2.141432 32 1 0 4.042955 11.818876 5.970677 33 1 0 0.791092 12.526703 3.469999 34 1 0 0.903504 7.945451 5.320822 35 1 0 -2.219678 8.957460 4.136198 36 1 0 -2.757836 7.021990 8.946006 37 1 0 -1.011535 6.825021 10.485979 38 1 0 0.658265 5.824776 11.985826 39 1 0 3.169753 4.939639 8.604968 40 1 0 1.475135 5.923635 7.098004 41 1 0 1.961691 8.704706 2.431014 42 1 0 0.486810 10.952850 -0.909172 43 1 0 -1.557592 11.555474 0.432305 44 1 0 -0.946561 11.045001 4.901386 45 1 0 -0.209766 10.061725 6.178064 46 1 0 -0.495115 6.482281 3.614987 47 1 0 -2.270859 6.503552 3.600145 48 1 0 -1.365174 7.427026 2.390260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728042 5.419685 0.000000 4 O 4.648881 4.244153 4.790148 0.000000 5 N 5.472206 3.864878 5.515097 2.844080 0.000000 6 N 5.994992 5.174401 6.090162 3.092151 1.352375 7 N 7.660894 5.272358 5.430544 4.465869 2.190570 8 N 2.553166 5.243646 7.420834 2.763864 4.376433 9 N 9.348777 12.642735 13.124546 8.979264 10.106253 10 C 7.270115 5.812449 5.994944 4.048860 2.083856 11 C 6.606905 3.968023 5.093404 3.781719 1.344112 12 C 4.096429 3.020754 5.802680 2.419223 1.447751 13 C 4.035565 2.883906 4.879539 1.404576 2.488653 14 C 2.848971 2.997876 5.891274 2.441396 3.846333 15 C 3.717696 3.808725 5.631651 2.954248 5.045781 16 C 1.733180 4.215365 7.178851 2.944103 4.280486 17 C 1.717968 6.319062 9.539025 4.984788 5.940551 18 C 2.539573 6.326983 8.790082 4.077332 5.343985 19 C 8.191498 11.531684 12.231675 7.950322 9.115195 20 C 3.986026 7.607234 9.481485 4.743957 6.036793 21 C 4.704243 8.680123 10.819313 6.053696 7.005876 22 C 6.078561 9.902273 11.609781 6.934467 7.904398 23 C 6.760533 10.171882 11.194791 6.736212 7.952341 24 C 6.292495 9.279559 9.908085 5.590483 7.113472 25 C 4.975474 7.966997 8.980284 4.462121 6.107147 26 C 5.265373 2.373805 3.622844 2.358975 2.975716 27 C 6.429430 3.622342 2.346947 2.646520 3.596616 28 C 7.599843 4.074698 1.344996 4.030770 4.595652 29 C 7.843847 3.614723 2.351662 4.944454 5.068241 30 C 6.924228 2.342224 3.608282 4.796055 4.646158 31 C 5.600339 1.354548 4.065421 3.685211 3.637092 32 H 8.071117 6.887242 6.619669 4.774885 3.125461 33 H 6.764386 3.341525 4.901001 4.262445 2.133118 34 H 4.125939 4.781534 5.735880 0.974340 3.240832 35 H 2.849039 2.275645 6.231006 3.357537 4.114450 36 H 2.453816 7.229873 10.617895 6.047320 6.865800 37 H 4.432299 8.684407 11.342555 6.555093 7.252268 38 H 6.777207 10.756622 12.648901 7.951260 8.742035 39 H 7.114944 9.724583 9.752545 5.779568 7.445543 40 H 4.914987 7.361351 7.988384 3.627062 5.631600 41 H 6.571578 4.511156 2.587011 2.248017 3.719203 42 H 8.878015 4.500828 2.596705 5.987903 6.030120 43 H 7.363708 2.555127 4.506594 5.765473 5.379502 44 H 4.130269 2.333380 6.147274 3.360638 2.075295 45 H 3.542418 3.868257 6.737202 2.708961 2.046092 46 H 4.208187 4.652075 5.516937 2.616565 5.170733 47 H 3.467179 4.384271 6.609463 3.938747 5.954789 48 H 4.613281 3.474287 4.914482 3.348679 5.237443 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474936 6.433513 0.000000 9 N 9.131040 11.230574 7.624179 0.000000 10 C 1.320067 1.359437 5.761569 9.920799 0.000000 11 C 2.203359 1.321601 5.650856 11.285687 2.088324 12 C 2.438496 3.602091 3.345676 9.962201 3.475262 13 C 3.300248 4.376340 2.955462 9.966880 4.273108 14 C 4.630818 5.868312 2.474250 10.036389 5.727112 15 C 5.748485 6.879052 3.182193 10.375049 6.761493 16 C 4.758319 6.437563 1.302996 8.884965 6.017183 17 C 6.085889 8.072794 2.305154 7.760256 7.403938 18 C 5.283115 7.386466 1.379654 6.861987 6.590372 19 C 8.208981 10.364228 6.481938 1.159880 9.083756 20 C 5.648069 7.875396 2.463315 5.387405 6.879405 21 C 6.533254 8.783966 3.726330 4.831219 7.726662 22 C 7.240614 9.496099 4.871021 3.508736 8.328545 23 C 7.164402 9.380471 5.079469 2.595287 8.158227 24 C 6.364712 8.532723 4.247537 3.509174 7.356343 25 C 5.555499 7.741245 2.868493 4.831924 6.676551 26 C 3.991722 4.275309 4.420376 11.307516 4.588495 27 C 4.331339 4.331996 5.187058 11.480827 4.663717 28 C 5.392745 4.860920 6.538107 12.795202 5.473916 29 C 6.086614 5.317318 7.208605 13.880488 6.150985 30 C 5.850778 5.267326 6.681810 13.746656 6.093896 31 C 4.871822 4.764824 5.351193 12.525480 5.361292 32 H 2.099332 2.151403 6.395895 9.642008 1.080850 33 H 3.231523 2.148821 6.124518 12.221610 3.147901 34 H 3.268739 5.018968 1.925025 8.128750 4.392272 35 H 5.106485 6.100385 3.316502 10.930577 6.141484 36 H 6.957773 8.970606 3.347953 7.718756 8.264950 37 H 6.898766 9.103332 4.065836 5.634890 8.117177 38 H 8.059116 10.298272 5.827808 3.491494 9.117059 39 H 6.625560 8.681183 4.887633 3.492215 7.495343 40 H 5.167488 7.238806 2.525564 5.645400 6.259129 41 H 4.124512 4.412928 4.937202 10.679651 4.471791 42 H 7.022545 6.023924 8.283297 14.882912 6.958461 43 H 6.649911 5.944108 7.440703 14.656562 6.867184 44 H 3.262955 3.968435 4.036672 10.874854 4.124995 45 H 2.523236 4.196272 2.737825 9.113278 3.756679 46 H 5.645642 6.911295 3.002035 9.651267 6.644015 47 H 6.656623 7.875629 3.486540 10.576453 7.732685 48 H 6.074297 6.860929 4.184699 11.331231 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760474 2.549203 1.563820 0.000000 15 C 5.839389 3.921314 2.560317 1.535519 0.000000 16 C 5.443266 2.968097 2.521187 1.506490 2.487514 17 C 7.221043 4.774976 4.810121 3.917140 4.683914 18 C 6.669089 4.355398 4.256063 3.668841 4.359582 19 C 10.331705 8.891784 8.888458 8.909162 9.276983 20 C 7.373605 5.318891 5.260979 4.931322 5.495009 21 C 8.342017 6.338720 6.491643 6.137465 6.787024 22 C 9.213080 7.410267 7.553639 7.333919 7.902472 23 C 9.216883 7.603627 7.587284 7.527945 7.942441 24 C 8.350109 6.780029 6.569387 6.589086 6.879167 25 C 7.385790 5.594906 5.321906 5.229741 5.568073 26 C 3.218350 2.512435 1.526216 2.538112 3.003436 27 C 3.606809 3.567880 2.533198 3.629266 3.682272 28 C 4.238044 4.702636 3.806463 4.778933 4.684810 29 C 4.539314 5.064509 4.351074 5.133815 5.125906 30 C 4.231264 4.383473 3.849079 4.427615 4.658531 31 C 3.574324 3.107890 2.562985 3.125102 3.624817 32 H 3.132000 4.461948 5.200786 6.636756 7.616033 33 H 1.080474 2.854689 3.539710 4.812792 5.838537 34 H 4.377366 2.655991 1.924539 2.487254 3.074897 35 H 4.871922 2.749846 2.166452 1.092095 2.154448 36 H 8.144893 5.732944 5.869134 4.953806 5.683833 37 H 8.579862 6.488061 6.780947 6.303452 7.067001 38 H 10.040579 8.262506 8.509977 8.263264 8.882844 39 H 8.603992 7.243296 6.914091 7.064307 7.216207 40 H 6.853667 5.129615 4.619138 4.608365 4.789424 41 H 3.914846 3.808115 2.725530 3.871176 3.833150 42 H 5.362772 6.109098 5.433930 6.185446 6.093727 43 H 4.885530 5.066543 4.698369 5.102203 5.371525 44 H 2.733049 1.090353 2.190388 2.807515 4.226516 45 H 3.308900 1.090306 2.180509 2.762178 4.198943 46 H 6.024482 4.220776 2.782024 2.169588 1.092042 47 H 6.795269 4.715259 3.510883 2.171454 1.092338 48 H 5.800459 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734817 6.613607 5.702111 0.000000 20 C 3.596577 2.537500 1.474667 4.227525 0.000000 21 C 4.716915 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792118 24 C 5.538520 4.939375 3.764811 2.453731 2.421042 25 C 4.155921 3.756648 2.486864 3.720023 1.399889 26 C 3.866644 6.243113 5.748414 10.258322 6.749352 27 C 4.882138 7.240731 6.554649 10.497516 7.363624 28 C 6.137803 8.534626 7.908688 11.833281 8.745126 29 C 6.585762 8.991470 8.551208 12.879034 9.538995 30 C 5.874263 8.214334 7.955352 12.693639 9.079825 31 C 4.527888 6.848522 6.598279 11.451033 7.747303 32 H 6.813589 8.023874 7.121842 8.900226 7.202444 33 H 5.697551 7.608575 7.193671 11.236379 8.050515 34 H 2.452002 4.194240 3.174506 7.071599 3.771573 35 H 2.120065 4.267415 4.329159 9.789923 5.699100 36 H 3.489656 1.079784 2.208825 6.611452 2.940127 37 H 4.822882 2.753564 2.729252 4.584709 2.161175 38 H 6.859452 5.077060 4.648565 2.675476 3.403656 39 H 6.179952 5.875693 4.633375 2.675764 3.404002 40 H 3.778791 4.023066 2.686564 4.593498 2.150985 41 H 4.904007 7.143182 6.283064 9.739442 6.904958 42 H 7.650934 10.059271 9.629036 13.897640 10.610874 43 H 6.517920 8.773555 8.655007 13.585541 9.854565 44 H 3.355900 5.095295 4.950999 9.787784 6.059349 45 H 2.579886 3.931278 3.509414 8.029910 4.423659 46 H 2.771799 4.805583 4.202188 8.590275 5.102643 47 H 2.697383 4.501002 4.416690 9.468541 5.611701 48 H 3.440366 5.716442 5.412405 10.249467 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386113 0.000000 26 C 8.005677 9.042167 8.997682 7.904389 6.702296 27 C 8.678485 9.580639 9.336997 8.131192 7.056143 28 C 10.061681 10.963917 10.697451 9.471477 8.420868 29 C 10.818123 11.820050 11.680433 10.509896 9.377775 30 C 10.293785 11.396282 11.419270 10.342831 9.121050 31 C 8.937345 10.064300 10.147510 9.121734 7.867525 32 H 7.961013 8.394949 8.119186 7.370116 6.881511 33 H 9.047375 10.006049 10.068903 9.184567 8.136903 34 H 5.091055 5.977834 5.817860 4.708861 3.526307 35 H 6.793407 8.061473 8.385648 7.534650 6.162428 36 H 2.942680 4.262044 5.272455 5.281621 4.281392 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238491 9.025711 8.650140 7.391597 6.418398 42 H 11.896111 12.886884 12.719245 11.529053 10.418870 43 H 11.021553 12.176225 12.282548 11.252424 9.997894 44 H 6.996631 8.149004 8.469375 7.717581 6.493417 45 H 5.341914 6.429272 6.724737 6.024469 4.851834 46 H 6.461392 7.448556 7.318906 6.159272 4.927784 47 H 6.817034 7.974653 8.117539 7.145089 5.828690 48 H 7.844014 8.946141 8.937907 7.824520 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384938 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558342 5.490917 6.267594 7.034715 7.088496 33 H 3.050992 3.546339 3.921088 3.901367 3.445888 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758594 4.040299 4.998830 5.055945 4.099690 36 H 7.296774 8.315933 9.604804 10.031299 9.209694 37 H 8.304485 9.118021 10.486868 11.128955 10.480283 38 H 10.013487 10.596779 11.980948 12.806965 12.337480 39 H 8.131364 8.173706 9.460898 10.592097 10.566669 40 H 5.897914 6.136964 7.479930 8.485702 8.319982 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993502 4.929149 4.988482 4.059693 45 H 3.461371 4.469049 5.689998 6.121751 5.431180 46 H 3.332411 3.678415 4.770501 5.475872 5.248013 47 H 4.010069 4.742943 5.666550 5.989654 5.425126 48 H 2.668694 3.205919 3.956543 4.270618 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397938 0.000000 33 H 2.983416 4.162814 0.000000 34 H 4.434694 5.028110 4.942272 0.000000 35 H 2.824040 7.125559 4.716785 3.490238 0.000000 36 H 7.846213 8.838181 8.537178 5.234515 5.212476 37 H 9.101647 8.418694 9.218602 5.621528 6.806366 38 H 10.990843 9.141519 10.837563 6.998548 8.928209 39 H 9.422080 7.417943 9.465171 4.995638 8.072097 40 H 7.124497 6.528280 7.565107 2.751886 5.623880 41 H 3.367036 5.153537 4.130067 3.169735 4.522763 42 H 3.386796 7.792849 4.663341 6.930434 6.063203 43 H 2.135623 7.880931 3.960706 6.556436 4.572402 44 H 2.822178 5.161156 2.695134 3.633989 2.562064 45 H 4.114050 4.606107 3.796242 2.540246 3.070565 46 H 4.258792 7.390710 6.181455 2.647050 3.061419 47 H 4.432375 8.586986 6.758020 3.887979 2.512297 48 H 3.076396 7.832982 5.641102 3.742173 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726898 2.457288 0.000000 39 H 6.291963 4.957422 4.303631 0.000000 40 H 4.747582 4.298186 4.956597 2.472027 0.000000 41 H 8.218916 8.789525 10.064162 7.331633 5.454529 42 H 11.095221 12.212022 13.878311 11.570469 9.507085 43 H 9.719885 11.124375 13.085670 11.528637 9.238321 44 H 5.985339 7.000009 8.945138 8.242330 6.076029 45 H 4.836750 5.447680 7.241223 6.598998 4.561685 46 H 5.816438 6.898890 8.475467 6.380510 4.040467 47 H 5.392973 7.007421 8.908432 7.556079 5.157886 48 H 6.714266 8.125770 9.936619 8.085496 5.700034 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476343 5.985452 4.539452 0.000000 45 H 4.538404 7.176925 6.087830 1.771893 0.000000 46 H 3.518076 6.435696 6.082401 4.762041 4.411712 47 H 4.911865 6.909047 6.005486 4.906297 4.853284 48 H 3.564008 5.171802 4.573259 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669691201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245123790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3669 3470. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3668 3569. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 0.000002118 0.000001268 2 9 0.000000506 0.000001893 0.000001258 3 9 -0.000001620 -0.000000642 -0.000000775 4 8 -0.000000566 -0.000000395 -0.000000345 5 7 0.000001482 -0.000000013 0.000000075 6 7 0.000001912 -0.000001421 -0.000000088 7 7 0.000001867 -0.000001290 -0.000000442 8 7 -0.000000599 0.000000463 0.000000288 9 7 -0.000000224 -0.000003124 -0.000002248 10 6 0.000001950 -0.000001965 -0.000000649 11 6 0.000002070 -0.000000584 -0.000000209 12 6 0.000000882 0.000000200 0.000000265 13 6 -0.000000161 0.000000270 0.000000141 14 6 -0.000000443 0.000001260 0.000000790 15 6 -0.000001585 0.000001552 0.000000527 16 6 -0.000000220 0.000001071 0.000000312 17 6 0.000000193 0.000000925 0.000001014 18 6 0.000000015 0.000000556 0.000000672 19 6 0.000000166 -0.000002513 -0.000000977 20 6 0.000000014 -0.000000363 -0.000000251 21 6 0.000000544 -0.000000386 -0.000000242 22 6 0.000000505 -0.000001005 -0.000000539 23 6 -0.000000072 -0.000001660 -0.000001424 24 6 -0.000000555 -0.000001616 -0.000001114 25 6 -0.000000890 -0.000000863 -0.000000655 26 6 -0.000000280 0.000000550 0.000000356 27 6 -0.000000806 -0.000000075 -0.000000249 28 6 -0.000001236 0.000000010 -0.000000243 29 6 -0.000000661 0.000000636 0.000000186 30 6 -0.000000283 0.000001412 0.000000809 31 6 -0.000000249 0.000001214 0.000000911 32 1 0.000002348 -0.000002490 -0.000001082 33 1 0.000001763 -0.000000046 0.000000337 34 1 -0.000000632 -0.000000231 -0.000000528 35 1 -0.000000160 0.000001757 0.000001046 36 1 0.000000429 0.000001497 0.000000958 37 1 0.000000970 0.000000156 0.000000319 38 1 0.000000971 -0.000001087 -0.000000490 39 1 -0.000001062 -0.000002264 -0.000001589 40 1 -0.000001026 -0.000000985 -0.000000858 41 1 -0.000001161 -0.000000658 -0.000000695 42 1 -0.000001048 0.000000765 0.000000283 43 1 -0.000000078 0.000001920 0.000001149 44 1 0.000001359 0.000001036 0.000000820 45 1 0.000001405 0.000000219 0.000000481 46 1 -0.000002066 0.000000802 0.000000039 47 1 -0.000002082 0.000001880 0.000000822 48 1 -0.000001988 0.000001514 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000420 RMS 0.000000117 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= -7.41D-11 DEPred=-6.73D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00008 0.00183 0.00329 0.00445 0.00680 Eigenvalues --- 0.00760 0.00874 0.01162 0.01416 0.01426 Eigenvalues --- 0.01690 0.01740 0.01861 0.01909 0.02025 Eigenvalues --- 0.02059 0.02107 0.02131 0.02155 0.02168 Eigenvalues --- 0.02189 0.02189 0.02245 0.02261 0.02294 Eigenvalues --- 0.02357 0.02463 0.02495 0.02736 0.02837 Eigenvalues --- 0.02862 0.03240 0.03699 0.04165 0.04356 Eigenvalues --- 0.04784 0.04871 0.05154 0.05461 0.05549 Eigenvalues --- 0.05669 0.05864 0.06417 0.06638 0.06996 Eigenvalues --- 0.08017 0.08450 0.08633 0.09112 0.11021 Eigenvalues --- 0.11389 0.12908 0.13578 0.14091 0.14596 Eigenvalues --- 0.14771 0.15205 0.15422 0.15771 0.15856 Eigenvalues --- 0.15883 0.15979 0.16012 0.16512 0.17623 Eigenvalues --- 0.18024 0.19157 0.19410 0.20395 0.20635 Eigenvalues --- 0.21342 0.21839 0.21964 0.22208 0.22320 Eigenvalues --- 0.22665 0.23106 0.23252 0.23613 0.23725 Eigenvalues --- 0.24372 0.24874 0.25675 0.26691 0.27044 Eigenvalues --- 0.27465 0.28335 0.29618 0.29700 0.30427 Eigenvalues --- 0.31199 0.31516 0.32987 0.33612 0.34283 Eigenvalues --- 0.34396 0.34596 0.34804 0.34829 0.35225 Eigenvalues --- 0.35348 0.35464 0.35504 0.35558 0.35576 Eigenvalues --- 0.35637 0.35885 0.36005 0.36223 0.36539 Eigenvalues --- 0.36957 0.38178 0.39050 0.39781 0.40632 Eigenvalues --- 0.41620 0.41839 0.42071 0.43357 0.44231 Eigenvalues --- 0.45137 0.45351 0.46194 0.46741 0.47461 Eigenvalues --- 0.47929 0.48550 0.48900 0.49395 0.49989 Eigenvalues --- 0.51229 0.53237 0.53753 0.55056 0.59101 Eigenvalues --- 0.59903 0.63124 1.27270 Eigenvalue 1 is 7.65D-05 Eigenvector: D13 A84 D16 D65 D67 1 0.25386 0.22720 0.21755 0.20352 0.18728 D93 D55 D9 D15 D54 1 0.18597 0.17004 -0.16629 0.15901 0.15189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-7.30767133D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20477 0.43634 0.05751 0.25299 0.04839 Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.243844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927888 6.677677 2 9 0 -2.006184 10.812521 2.835526 3 9 0 2.413172 9.468323 0.000846 4 8 0 1.073027 8.393386 4.472316 5 7 0 1.116869 11.170565 5.083992 6 7 0 2.152641 10.907519 5.912788 7 7 0 2.697568 12.553274 4.461013 8 7 0 -0.511493 7.358096 6.486377 9 7 0 3.790017 4.281215 11.977999 10 6 0 3.071322 11.761231 5.500746 11 6 0 1.461866 12.147063 4.227215 12 6 0 -0.104897 10.396313 5.145680 13 6 0 -0.064360 9.169082 4.193959 14 6 0 -1.365215 8.319714 4.372524 15 6 0 -1.374022 7.104575 3.433815 16 6 0 -1.499543 7.859480 5.800688 17 6 0 -2.209293 7.235577 8.040790 18 6 0 -0.891022 7.006881 7.765460 19 6 0 2.997889 4.743559 11.268004 20 6 0 0.109587 6.428524 8.681389 21 6 0 -0.108411 6.397936 10.064247 22 6 0 0.832842 5.842978 10.916278 23 6 0 2.017459 5.315509 10.389355 24 6 0 2.251151 5.348240 9.010231 25 6 0 1.300419 5.902028 8.167179 26 6 0 0.063024 9.652210 2.751844 27 6 0 1.188619 9.324936 1.997861 28 6 0 1.314187 9.798912 0.702243 29 6 0 0.354144 10.599534 0.106110 30 6 0 -0.774467 10.932162 0.846915 31 6 0 -0.898448 10.457620 2.141434 32 1 0 4.042957 11.818863 5.970682 33 1 0 0.791099 12.526699 3.470002 34 1 0 0.903504 7.945448 5.320815 35 1 0 -2.219677 8.957457 4.136197 36 1 0 -2.757839 7.021983 8.946002 37 1 0 -1.011538 6.825021 10.485978 38 1 0 0.658263 5.824783 11.985829 39 1 0 3.169754 4.939644 8.604974 40 1 0 1.475135 5.923632 7.098007 41 1 0 1.961685 8.704702 2.431004 42 1 0 0.486802 10.952857 -0.909174 43 1 0 -1.557594 11.555486 0.432311 44 1 0 -0.946560 11.045000 4.901389 45 1 0 -0.209765 10.061720 6.178064 46 1 0 -0.495106 6.482286 3.614976 47 1 0 -2.270850 6.503546 3.600145 48 1 0 -1.365179 7.427028 2.390256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648881 4.244153 4.790149 0.000000 5 N 5.472205 3.864875 5.515106 2.844079 0.000000 6 N 5.994988 5.174398 6.090175 3.092150 1.352375 7 N 7.660892 5.272353 5.430552 4.465862 2.190570 8 N 2.553166 5.243650 7.420838 2.763869 4.376433 9 N 9.348777 12.642734 13.124557 8.979268 10.106245 10 C 7.270111 5.812445 5.994955 4.048855 2.083856 11 C 6.606904 3.968019 5.093410 3.781713 1.344112 12 C 4.096428 3.020750 5.802685 2.419222 1.447751 13 C 4.035565 2.883906 4.879540 1.404576 2.488653 14 C 2.848970 2.997881 5.891272 2.441395 3.846333 15 C 3.717697 3.808732 5.631644 2.954246 5.045780 16 C 1.733180 4.215368 7.178850 2.944104 4.280485 17 C 1.717968 6.319063 9.539027 4.984792 5.940551 18 C 2.539573 6.326985 8.790087 4.077338 5.343984 19 C 8.191498 11.531684 12.231686 7.950328 9.115188 20 C 3.986025 7.607235 9.481493 4.743964 6.036790 21 C 4.704243 8.680122 10.819321 6.053702 7.005872 22 C 6.078562 9.902271 11.609790 6.934473 7.904392 23 C 6.760533 10.171882 11.194802 6.736218 7.952335 24 C 6.292495 9.279561 9.908096 5.590489 7.113467 25 C 4.975473 7.967000 8.980294 4.462127 6.107144 26 C 5.265372 2.373805 3.622844 2.358975 2.975719 27 C 6.429429 3.622342 2.346947 2.646521 3.596623 28 C 7.599841 4.074698 1.344996 4.030771 4.595659 29 C 7.843846 3.614723 2.351662 4.944455 5.068247 30 C 6.924227 2.342225 3.608282 4.796056 4.646160 31 C 5.600339 1.354548 4.065421 3.685211 3.637092 32 H 8.071113 6.887237 6.619682 4.774880 3.125460 33 H 6.764387 3.341520 4.901003 4.262440 2.133118 34 H 4.125939 4.781533 5.735881 0.974340 3.240831 35 H 2.849038 2.275651 6.231003 3.357536 4.114450 36 H 2.453816 7.229874 10.617897 6.047325 6.865800 37 H 4.432299 8.684405 11.342561 6.555098 7.252263 38 H 6.777207 10.756619 12.648910 7.951266 8.742028 39 H 7.114944 9.724585 9.752558 5.779573 7.445538 40 H 4.914986 7.361356 7.988394 3.627069 5.631599 41 H 6.571577 4.511156 2.587011 2.248018 3.719212 42 H 8.878013 4.500828 2.596705 5.987903 6.030125 43 H 7.363707 2.555127 4.506594 5.765473 5.379503 44 H 4.130267 2.333375 6.147279 3.360638 2.075295 45 H 3.542416 3.868254 6.737206 2.708961 2.046092 46 H 4.208194 4.652079 5.516922 2.616558 5.170728 47 H 3.467177 4.384285 6.609456 3.938742 5.954789 48 H 4.613277 3.474294 4.914479 3.348682 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474932 6.433510 0.000000 9 N 9.131029 11.230561 7.624178 0.000000 10 C 1.320067 1.359437 5.761565 9.920785 0.000000 11 C 2.203360 1.321600 5.650855 11.285677 2.088324 12 C 2.438496 3.602091 3.345677 9.962197 3.475261 13 C 3.300247 4.376337 2.955466 9.966882 4.273106 14 C 4.630816 5.868310 2.474252 10.036390 5.727109 15 C 5.748482 6.879048 3.182195 10.375054 6.761488 16 C 4.758315 6.437560 1.302996 8.884964 6.017179 17 C 6.085887 8.072793 2.305154 7.760257 7.403936 18 C 5.283111 7.386463 1.379655 6.861987 6.590368 19 C 8.208970 10.364216 6.481938 1.159880 9.083742 20 C 5.648063 7.875391 2.463315 5.387405 6.879398 21 C 6.533246 8.783959 3.726330 4.831220 7.726653 22 C 7.240604 9.496090 4.871020 3.508737 8.328535 23 C 7.164392 9.380461 5.079468 2.595287 8.158214 24 C 6.364703 8.532713 4.247536 3.509173 7.356332 25 C 5.555493 7.741238 2.868493 4.831923 6.676542 26 C 3.991725 4.275307 4.420380 11.307519 4.588495 27 C 4.331347 4.331999 5.187063 11.480834 4.663722 28 C 5.392754 4.860926 6.538111 12.795209 5.473924 29 C 6.086621 5.317322 7.208609 13.880494 6.150991 30 C 5.850781 5.267327 6.681814 13.746659 6.093898 31 C 4.871823 4.764823 5.351197 12.525481 5.361292 32 H 2.099332 2.151403 6.395890 9.641990 1.080850 33 H 3.231524 2.148821 6.124519 12.221601 3.147901 34 H 3.268737 5.018963 1.925028 8.128755 4.392267 35 H 5.106484 6.100385 3.316503 10.930577 6.141483 36 H 6.957771 8.970605 3.347953 7.718758 8.264948 37 H 6.898759 9.103327 4.065836 5.634892 8.117170 38 H 8.059106 10.298263 5.827808 3.491496 9.117048 39 H 6.625551 8.681172 4.887632 3.492213 7.495330 40 H 5.167484 7.238800 2.525564 5.645399 6.259122 41 H 4.124523 4.412932 4.937207 10.679660 4.471798 42 H 7.022552 6.023929 8.283301 14.882918 6.958468 43 H 6.649912 5.944108 7.440707 14.656564 6.867184 44 H 3.262955 3.968437 4.036673 10.874849 4.124996 45 H 2.523234 4.196271 2.737824 9.113272 3.756678 46 H 5.645635 6.911284 3.002042 9.651277 6.644004 47 H 6.656619 7.875626 3.486536 10.576450 7.732680 48 H 6.074299 6.860929 4.184703 11.331240 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760472 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443265 2.968097 2.521188 1.506490 2.487514 17 C 7.221043 4.774976 4.810123 3.917141 4.683915 18 C 6.669088 4.355398 4.256066 3.668842 4.359585 19 C 10.331696 8.891781 8.888460 8.909164 9.276989 20 C 7.373602 5.318890 5.260982 4.931323 5.495014 21 C 8.342013 6.338717 6.491646 6.137466 6.787027 22 C 9.213073 7.410264 7.553642 7.333920 7.902476 23 C 9.216875 7.603624 7.587287 7.527947 7.942446 24 C 8.350102 6.780026 6.569391 6.589088 6.879172 25 C 7.385786 5.594905 5.321910 5.229742 5.568077 26 C 3.218349 2.512436 1.526216 2.538112 3.003436 27 C 3.606811 3.567884 2.533198 3.629265 3.682267 28 C 4.238047 4.702639 3.806463 4.778932 4.684806 29 C 4.539316 5.064511 4.351074 5.133815 5.125906 30 C 4.231264 4.383473 3.849079 4.427617 4.658534 31 C 3.574322 3.107889 2.562985 3.125104 3.624821 32 H 3.132000 4.461947 5.200783 6.636752 7.616027 33 H 1.080474 2.854689 3.539706 4.812791 5.838535 34 H 4.377362 2.655990 1.924537 2.487250 3.074892 35 H 4.871922 2.749847 2.166451 1.092095 2.154447 36 H 8.144894 5.732944 5.869137 4.953807 5.683835 37 H 8.579859 6.488059 6.780949 6.303452 7.067005 38 H 10.040572 8.262502 8.509979 8.263265 8.882848 39 H 8.603984 7.243293 6.914094 7.064308 7.216212 40 H 6.853664 5.129616 4.619143 4.608368 4.789429 41 H 3.914849 3.808119 2.725531 3.871173 3.833142 42 H 5.362776 6.109100 5.433931 6.185446 6.093725 43 H 4.885529 5.066543 4.698369 5.102206 5.371529 44 H 2.733052 1.090353 2.190389 2.807517 4.226517 45 H 3.308900 1.090307 2.180509 2.762177 4.198941 46 H 6.024473 4.220773 2.782020 2.169588 1.092042 47 H 6.795268 4.715259 3.510882 2.171454 1.092338 48 H 5.800459 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613608 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538519 4.939374 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720023 1.399889 26 C 3.866646 6.243115 5.748418 10.258326 6.749356 27 C 4.882138 7.240733 6.554654 10.497525 7.363630 28 C 6.137803 8.534628 7.908693 11.833290 8.745132 29 C 6.585763 8.991471 8.551212 12.879041 9.539000 30 C 5.874265 8.214336 7.955356 12.693643 9.079829 31 C 4.527890 6.848524 6.598282 11.451035 7.747306 32 H 6.813584 8.023870 7.121836 8.900209 7.202436 33 H 5.697551 7.608576 7.193670 11.236371 8.050513 34 H 2.452000 4.194244 3.174511 7.071605 3.771580 35 H 2.120065 4.267414 4.329159 9.789923 5.699100 36 H 3.489657 1.079784 2.208826 6.611453 2.940127 37 H 4.822882 2.753565 2.729252 4.584709 2.161175 38 H 6.859452 5.077061 4.648565 2.675475 3.403656 39 H 6.179952 5.875693 4.633375 2.675764 3.404001 40 H 3.778790 4.023065 2.686563 4.593498 2.150984 41 H 4.904006 7.143185 6.283069 9.739453 6.904966 42 H 7.650935 10.059272 9.629040 13.897647 10.610880 43 H 6.517922 8.773556 8.655010 13.585544 9.854568 44 H 3.355900 5.095295 4.950999 9.787779 6.059347 45 H 2.579885 3.931278 3.509413 8.029904 4.423656 46 H 2.771804 4.805592 4.202198 8.590287 5.102655 47 H 2.697381 4.500999 4.416687 9.468539 5.611698 48 H 3.440365 5.716442 5.412408 10.249477 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005680 9.042170 8.997687 7.904395 6.702302 27 C 8.678490 9.580645 9.337005 8.131200 7.056152 28 C 10.061687 10.963923 10.697459 9.471486 8.420876 29 C 10.818127 11.820055 11.680439 10.509904 9.377783 30 C 10.293787 11.396285 11.419274 10.342837 9.121056 31 C 8.937346 10.064301 10.147513 9.121738 7.867530 32 H 7.961004 8.394936 8.119171 7.370101 6.881500 33 H 9.047371 10.006043 10.068897 9.184561 8.136900 34 H 5.091061 5.977840 5.817867 4.708867 3.526314 35 H 6.793406 8.061473 8.385648 7.534650 6.162429 36 H 2.942682 4.262045 5.272456 5.281621 4.281392 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238499 9.025720 8.650150 7.391607 6.418407 42 H 11.896115 12.886889 12.719252 11.529061 10.418878 43 H 11.021553 12.176226 12.282550 11.252428 9.997899 44 H 6.996627 8.148999 8.469371 7.717578 6.493416 45 H 5.341910 6.429267 6.724732 6.024464 4.851831 46 H 6.461404 7.448568 7.318919 6.159283 4.927795 47 H 6.817031 7.974651 8.117537 7.145086 5.828686 48 H 7.844019 8.946147 8.937916 7.824530 6.542467 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558342 5.490922 6.267602 7.034721 7.088498 33 H 3.050989 3.546337 3.921088 3.901366 3.445886 34 H 3.196726 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040297 4.998828 5.055944 4.099692 36 H 7.296776 8.315935 9.604805 10.031300 9.209694 37 H 8.304487 9.118026 10.486873 11.128957 10.480284 38 H 10.013490 10.596785 11.980954 12.806969 12.337481 39 H 8.131370 8.173716 9.460908 10.592106 10.566676 40 H 5.897922 6.136974 7.479940 8.485711 8.319990 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993505 4.929152 4.988484 4.059693 45 H 3.461372 4.469052 5.690002 6.121753 5.431180 46 H 3.332405 3.678403 4.770489 5.475864 5.248009 47 H 4.010070 4.742940 5.666548 5.989656 5.425134 48 H 2.668697 3.205918 3.956542 4.270619 3.875153 31 32 33 34 35 31 C 0.000000 32 H 6.397937 0.000000 33 H 2.983412 4.162814 0.000000 34 H 4.434693 5.028105 4.942268 0.000000 35 H 2.824042 7.125557 4.716787 3.490235 0.000000 36 H 7.846214 8.838179 8.537179 5.234519 5.212475 37 H 9.101647 8.418686 9.218598 5.621534 6.806365 38 H 10.990843 9.141507 10.837557 6.998555 8.928208 39 H 9.422085 7.417927 9.465165 4.995643 8.072097 40 H 7.124504 6.528270 7.565106 2.751892 5.623882 41 H 3.367036 5.153544 4.130067 3.169736 4.522760 42 H 3.386796 7.792857 4.663341 6.930434 6.063202 43 H 2.135623 7.880932 3.960704 6.556436 4.572404 44 H 2.822177 5.161156 2.695137 3.633989 2.562065 45 H 4.114050 4.606105 3.796242 2.540246 3.070564 46 H 4.258789 7.390698 6.181446 2.647044 3.061419 47 H 4.432383 8.586979 6.758021 3.887970 2.512299 48 H 3.076400 7.832982 5.641102 3.742173 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291963 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218920 8.789532 10.064170 7.331644 5.454539 42 H 11.095222 12.212025 13.878315 11.570479 9.507095 43 H 9.719885 11.124374 13.085670 11.528643 9.238329 44 H 5.985339 7.000005 8.945133 8.242327 6.076030 45 H 4.836750 5.447676 7.241218 6.598993 4.561683 46 H 5.816448 6.898902 8.475479 6.380520 4.040477 47 H 5.392970 7.007419 8.908430 7.556076 5.157882 48 H 6.714265 8.125773 9.936625 8.085507 5.700044 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476347 5.985454 4.539451 0.000000 45 H 4.538409 7.176927 6.087829 1.771893 0.000000 46 H 3.518060 6.435688 6.082400 4.762040 4.411710 47 H 4.911856 6.909050 6.005497 4.906300 4.853282 48 H 3.564006 5.171803 4.573263 4.423884 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668027452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4243460114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3649 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3285 3000. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000225 0.000002024 0.000001244 2 9 0.000000369 0.000001782 0.000001283 3 9 -0.000001647 -0.000000563 -0.000000669 4 8 -0.000000578 -0.000000439 -0.000000232 5 7 0.000001361 -0.000000643 -0.000000034 6 7 0.000001658 -0.000001198 -0.000000537 7 7 0.000002200 -0.000001474 -0.000000358 8 7 -0.000000260 0.000000603 0.000000158 9 7 -0.000000163 -0.000003006 -0.000001940 10 6 0.000002189 -0.000001556 -0.000000673 11 6 0.000001899 -0.000000531 0.000000166 12 6 0.000000979 0.000000340 0.000000407 13 6 -0.000000125 0.000000399 0.000000304 14 6 -0.000000451 0.000001308 0.000000602 15 6 -0.000001694 0.000001456 0.000000468 16 6 -0.000000493 0.000001112 0.000000648 17 6 0.000000257 0.000001271 0.000000972 18 6 -0.000000039 0.000000345 0.000000245 19 6 -0.000000053 -0.000002642 -0.000001696 20 6 0.000000065 -0.000000309 -0.000000247 21 6 0.000000581 -0.000000432 -0.000000062 22 6 0.000000456 -0.000000954 -0.000000683 23 6 -0.000000013 -0.000001686 -0.000001110 24 6 -0.000000604 -0.000001735 -0.000001023 25 6 -0.000000732 -0.000000875 -0.000000717 26 6 -0.000000310 0.000000453 0.000000345 27 6 -0.000000975 -0.000000112 -0.000000063 28 6 -0.000001125 0.000000068 -0.000000415 29 6 -0.000000701 0.000000632 0.000000231 30 6 -0.000000378 0.000001254 0.000000925 31 6 -0.000000081 0.000001335 0.000000699 32 1 0.000002342 -0.000002435 -0.000001055 33 1 0.000001760 -0.000000022 0.000000311 34 1 -0.000000369 -0.000000316 -0.000000362 35 1 -0.000000296 0.000001792 0.000001083 36 1 0.000000453 0.000001555 0.000000973 37 1 0.000000957 0.000000193 0.000000333 38 1 0.000000911 -0.000001093 -0.000000484 39 1 -0.000001017 -0.000002259 -0.000001633 40 1 -0.000000988 -0.000000957 -0.000000820 41 1 -0.000001085 -0.000000635 -0.000000627 42 1 -0.000001037 0.000000760 0.000000284 43 1 -0.000000097 0.000001886 0.000001155 44 1 0.000001398 0.000000992 0.000000809 45 1 0.000001350 0.000000175 0.000000390 46 1 -0.000002089 0.000000772 0.000000084 47 1 -0.000002085 0.000001897 0.000000782 48 1 -0.000001928 0.000001470 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000249 RMS 0.000000062 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= 4.50D-11 DEPred=-1.24D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00011 0.00115 0.00284 0.00387 0.00511 Eigenvalues --- 0.00687 0.00890 0.01011 0.01229 0.01257 Eigenvalues --- 0.01516 0.01683 0.01793 0.01899 0.02037 Eigenvalues --- 0.02061 0.02077 0.02111 0.02138 0.02157 Eigenvalues --- 0.02177 0.02192 0.02227 0.02233 0.02253 Eigenvalues --- 0.02316 0.02378 0.02503 0.02665 0.02822 Eigenvalues --- 0.03005 0.03235 0.03768 0.03957 0.04404 Eigenvalues --- 0.04573 0.04952 0.05107 0.05320 0.05395 Eigenvalues --- 0.05508 0.05660 0.06271 0.06743 0.07288 Eigenvalues --- 0.07774 0.08328 0.08748 0.09657 0.10410 Eigenvalues --- 0.11351 0.13212 0.13536 0.14047 0.14156 Eigenvalues --- 0.14550 0.15190 0.15496 0.15741 0.15889 Eigenvalues --- 0.15920 0.15938 0.15984 0.16927 0.17289 Eigenvalues --- 0.17720 0.18663 0.19501 0.19836 0.20196 Eigenvalues --- 0.21119 0.21523 0.21783 0.22244 0.22439 Eigenvalues --- 0.22560 0.22757 0.23177 0.23520 0.24063 Eigenvalues --- 0.24626 0.24787 0.25598 0.26295 0.26590 Eigenvalues --- 0.27212 0.27936 0.28185 0.29194 0.29915 Eigenvalues --- 0.30203 0.31852 0.32927 0.33602 0.34336 Eigenvalues --- 0.34414 0.34538 0.34671 0.34824 0.35046 Eigenvalues --- 0.35299 0.35487 0.35509 0.35552 0.35572 Eigenvalues --- 0.35666 0.36017 0.36141 0.36296 0.36780 Eigenvalues --- 0.38077 0.38641 0.39063 0.40332 0.40997 Eigenvalues --- 0.41651 0.42003 0.42668 0.43268 0.44497 Eigenvalues --- 0.45281 0.45814 0.46163 0.46819 0.47643 Eigenvalues --- 0.48147 0.48402 0.48825 0.49591 0.49969 Eigenvalues --- 0.50942 0.53398 0.53789 0.55142 0.59410 Eigenvalues --- 0.60777 0.65121 1.28033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-2.08770109D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39210 0.19104 0.27629 0.02496 0.11561 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.265836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927899 6.677684 2 9 0 -2.006187 10.812513 2.835520 3 9 0 2.413181 9.468321 0.000855 4 8 0 1.073023 8.393387 4.472324 5 7 0 1.116866 11.170566 5.083991 6 7 0 2.152638 10.907524 5.912789 7 7 0 2.697563 12.553275 4.461008 8 7 0 -0.511499 7.358092 6.486376 9 7 0 3.790020 4.281211 11.977990 10 6 0 3.071319 11.761235 5.500744 11 6 0 1.461862 12.147062 4.227211 12 6 0 -0.104900 10.396314 5.145681 13 6 0 -0.064363 9.169082 4.193963 14 6 0 -1.365218 8.319715 4.372526 15 6 0 -1.374024 7.104576 3.433815 16 6 0 -1.499548 7.859480 5.800689 17 6 0 -2.209294 7.235586 8.040796 18 6 0 -0.891025 7.006880 7.765461 19 6 0 2.997892 4.743555 11.267995 20 6 0 0.109585 6.428522 8.681387 21 6 0 -0.108409 6.397932 10.064246 22 6 0 0.832846 5.842976 10.916274 23 6 0 2.017463 5.315509 10.389348 24 6 0 2.251152 5.348243 9.010224 25 6 0 1.300417 5.902030 8.167175 26 6 0 0.063027 9.652209 2.751848 27 6 0 1.188624 9.324936 1.997868 28 6 0 1.314195 9.798910 0.702250 29 6 0 0.354153 10.599531 0.106114 30 6 0 -0.774461 10.932158 0.846914 31 6 0 -0.898445 10.457616 2.141434 32 1 0 4.042954 11.818869 5.970679 33 1 0 0.791095 12.526694 3.469996 34 1 0 0.903495 7.945445 5.320820 35 1 0 -2.219680 8.957457 4.136198 36 1 0 -2.757839 7.022000 8.946009 37 1 0 -1.011537 6.825016 10.485981 38 1 0 0.658268 5.824778 11.985825 39 1 0 3.169755 4.939649 8.604965 40 1 0 1.475132 5.923636 7.098002 41 1 0 1.961689 8.704703 2.431014 42 1 0 0.486814 10.952854 -0.909170 43 1 0 -1.557587 11.555480 0.432307 44 1 0 -0.946564 11.045001 4.901390 45 1 0 -0.209767 10.061720 6.178066 46 1 0 -0.495107 6.482290 3.614975 47 1 0 -2.270850 6.503544 3.600146 48 1 0 -1.365184 7.427029 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648876 4.244152 4.790150 0.000000 5 N 5.472198 3.864878 5.515101 2.844079 0.000000 6 N 5.994983 5.174402 6.090168 3.092151 1.352376 7 N 7.660885 5.272355 5.430541 4.465862 2.190569 8 N 2.553164 5.243650 7.420836 2.763866 4.376439 9 N 9.348776 12.642732 13.124540 8.979259 10.106245 10 C 7.270106 5.812448 5.994946 4.048856 2.083857 11 C 6.606897 3.968021 5.093402 3.781713 1.344112 12 C 4.096421 3.020754 5.802683 2.419221 1.447752 13 C 4.035561 2.883906 4.879541 1.404576 2.488652 14 C 2.848970 2.997878 5.891273 2.441394 3.846333 15 C 3.717703 3.808724 5.631645 2.954246 5.045779 16 C 1.733180 4.215366 7.178850 2.944101 4.280486 17 C 1.717969 6.319063 9.539026 4.984787 5.940547 18 C 2.539572 6.326985 8.790084 4.077332 5.343986 19 C 8.191498 11.531682 12.231669 7.950317 9.115187 20 C 3.986025 7.607235 9.481485 4.743956 6.036791 21 C 4.704243 8.680124 10.819313 6.053694 7.005874 22 C 6.078562 9.902272 11.609778 6.934463 7.904392 23 C 6.760533 10.171879 11.194786 6.736207 7.952332 24 C 6.292495 9.279555 9.908078 5.590476 7.113463 25 C 4.975472 7.966995 8.980281 4.462117 6.107142 26 C 5.265372 2.373805 3.622844 2.358975 2.975714 27 C 6.429429 3.622342 2.346947 2.646522 3.596617 28 C 7.599841 4.074698 1.344996 4.030771 4.595653 29 C 7.843847 3.614723 2.351661 4.944454 5.068241 30 C 6.924228 2.342225 3.608281 4.796055 4.646157 31 C 5.600338 1.354548 4.065421 3.685211 3.637089 32 H 8.071109 6.887241 6.619670 4.774881 3.125461 33 H 6.764379 3.341521 4.900994 4.262437 2.133117 34 H 4.125931 4.781531 5.735881 0.974340 3.240836 35 H 2.849037 2.275648 6.231006 3.357536 4.114450 36 H 2.453815 7.229872 10.617896 6.047319 6.865794 37 H 4.432301 8.684412 11.342557 6.555093 7.252268 38 H 6.777207 10.756621 12.648898 7.951256 8.742029 39 H 7.114943 9.724577 9.752537 5.779560 7.445532 40 H 4.914985 7.361349 7.988381 3.627058 5.631595 41 H 6.571576 4.511156 2.587012 2.248019 3.719206 42 H 8.878014 4.500828 2.596704 5.987903 6.030119 43 H 7.363709 2.555128 4.506593 5.765473 5.379500 44 H 4.130260 2.333382 6.147279 3.360637 2.075295 45 H 3.542409 3.868259 6.737203 2.708956 2.046092 46 H 4.208201 4.652069 5.516917 2.616556 5.170725 47 H 3.467187 4.384280 6.609459 3.938741 5.954788 48 H 4.613282 3.474283 4.914484 3.348686 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474941 6.433515 0.000000 9 N 9.131030 11.230562 7.624177 0.000000 10 C 1.320067 1.359438 5.761573 9.920787 0.000000 11 C 2.203360 1.321600 5.650860 11.285676 2.088324 12 C 2.438497 3.602091 3.345681 9.962195 3.475262 13 C 3.300248 4.376335 2.955465 9.966876 4.273106 14 C 4.630818 5.868309 2.474251 10.036387 5.727111 15 C 5.748484 6.879045 3.182192 10.375050 6.761489 16 C 4.758319 6.437561 1.302995 8.884963 6.017182 17 C 6.085884 8.072790 2.305154 7.760257 7.403933 18 C 5.283115 7.386465 1.379655 6.861986 6.590372 19 C 8.208971 10.364217 6.481937 1.159880 9.083744 20 C 5.648067 7.875393 2.463315 5.387405 6.879403 21 C 6.533249 8.783962 3.726331 4.831219 7.726658 22 C 7.240605 9.496090 4.871020 3.508736 8.328536 23 C 7.164390 9.380459 5.079467 2.595287 8.158213 24 C 6.364700 8.532709 4.247534 3.509174 7.356329 25 C 5.555493 7.741236 2.868491 4.831924 6.676543 26 C 3.991721 4.275300 4.420379 11.307510 4.588490 27 C 4.331341 4.331988 5.187061 11.480820 4.663714 28 C 5.392748 4.860915 6.538109 12.795195 5.473915 29 C 6.086615 5.317310 7.208608 13.880482 6.150982 30 C 5.850778 5.267318 6.681813 13.746651 6.093892 31 C 4.871822 4.764817 5.351196 12.525475 5.361288 32 H 2.099333 2.151403 6.395899 9.641994 1.080850 33 H 3.231524 2.148821 6.124520 12.221600 3.147902 34 H 3.268746 5.018969 1.925023 8.128748 4.392276 35 H 5.106487 6.100384 3.316502 10.930575 6.141484 36 H 6.957766 8.970599 3.347954 7.718762 8.264943 37 H 6.898765 9.103333 4.065839 5.634889 8.117176 38 H 8.059107 10.298265 5.827808 3.491494 9.117050 39 H 6.625547 8.681166 4.887629 3.492215 7.495326 40 H 5.167483 7.238797 2.525560 5.645400 6.259122 41 H 4.124517 4.412923 4.937204 10.679645 4.471790 42 H 7.022546 6.023917 8.283299 14.882905 6.958458 43 H 6.649910 5.944101 7.440707 14.656558 6.867180 44 H 3.262955 3.968436 4.036677 10.874849 4.124996 45 H 2.523234 4.196272 2.737828 9.113270 3.756679 46 H 5.645635 6.911278 3.002040 9.651273 6.644003 47 H 6.656621 7.875624 3.486530 10.576444 7.732681 48 H 6.074302 6.860927 4.184701 11.331236 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346466 1.553547 0.000000 14 C 4.760471 2.549202 1.563820 0.000000 15 C 5.839382 3.921313 2.560316 1.535518 0.000000 16 C 5.443265 2.968097 2.521186 1.506489 2.487515 17 C 7.221039 4.774972 4.810121 3.917142 4.683921 18 C 6.669090 4.355399 4.256065 3.668842 4.359586 19 C 10.331696 8.891779 8.888454 8.909160 9.276985 20 C 7.373603 5.318890 5.260979 4.931322 5.495012 21 C 8.342015 6.338718 6.491643 6.137466 6.787027 22 C 9.213073 7.410263 7.553637 7.333918 7.902474 23 C 9.216872 7.603621 7.587280 7.527943 7.942442 24 C 8.350097 6.780021 6.569383 6.589083 6.879167 25 C 7.385783 5.594901 5.321904 5.229739 5.568073 26 C 3.218342 2.512434 1.526216 2.538114 3.003436 27 C 3.606802 3.567882 2.533199 3.629267 3.682269 28 C 4.238039 4.702638 3.806463 4.778933 4.684806 29 C 4.539307 5.064510 4.351074 5.133816 5.125904 30 C 4.231257 4.383473 3.849079 4.427617 4.658531 31 C 3.574317 3.107889 2.562985 3.125104 3.624817 32 H 3.132001 4.461949 5.200784 6.636754 7.616028 33 H 1.080474 2.854689 3.539703 4.812787 5.838528 34 H 4.377366 2.655991 1.924537 2.487247 3.074889 35 H 4.871921 2.749847 2.166452 1.092095 2.154447 36 H 8.144888 5.732938 5.869133 4.953808 5.683841 37 H 8.579864 6.488063 6.780949 6.303455 7.067007 38 H 10.040574 8.262502 8.509975 8.263264 8.882847 39 H 8.603977 7.243287 6.914084 7.064302 7.216206 40 H 6.853659 5.129611 4.619135 4.608363 4.789424 41 H 3.914842 3.808117 2.725532 3.871175 3.833145 42 H 5.362766 6.109098 5.433931 6.185447 6.093724 43 H 4.885524 5.066543 4.698369 5.102206 5.371526 44 H 2.733051 1.090353 2.190389 2.807517 4.226517 45 H 3.308901 1.090307 2.180507 2.762177 4.198941 46 H 6.024467 4.220770 2.782017 2.169587 1.092042 47 H 6.795266 4.715259 3.510882 2.171455 1.092338 48 H 5.800457 4.242325 2.824931 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734816 6.613608 5.702110 0.000000 20 C 3.596578 2.537501 1.474666 4.227525 0.000000 21 C 4.716917 3.034753 2.503541 3.719554 1.400270 22 C 5.972902 4.411616 3.775451 2.453540 2.420886 23 C 6.316403 5.202679 4.266711 1.435407 2.792118 24 C 5.538517 4.939376 3.764810 2.453731 2.421042 25 C 4.155919 3.756649 2.486863 3.720023 1.399888 26 C 3.866645 6.243114 5.748417 10.258317 6.749352 27 C 4.882138 7.240732 6.554651 10.497511 7.363624 28 C 6.137802 8.534627 7.908690 11.833276 8.745126 29 C 6.585763 8.991472 8.551211 12.879029 9.538995 30 C 5.874265 8.214337 7.955356 12.693635 9.079826 31 C 4.527890 6.848524 6.598282 11.451029 7.747304 32 H 6.813588 8.023869 7.121842 8.900212 7.202442 33 H 5.697548 7.608572 7.193670 11.236369 8.050512 34 H 2.451995 4.194237 3.174504 7.071597 3.771572 35 H 2.120065 4.267415 4.329160 9.789921 5.699099 36 H 3.489658 1.079784 2.208827 6.611458 2.940130 37 H 4.822886 2.753565 2.729253 4.584708 2.161176 38 H 6.859453 5.077061 4.648564 2.675475 3.403656 39 H 6.179949 5.875694 4.633374 2.675765 3.404001 40 H 3.778788 4.023067 2.686563 4.593498 2.150985 41 H 4.904006 7.143183 6.283065 9.739437 6.904958 42 H 7.650935 10.059273 9.629038 13.897635 10.610875 43 H 6.517922 8.773558 8.655011 13.585538 9.854567 44 H 3.355901 5.095292 4.951000 9.787778 6.059348 45 H 2.579885 3.931273 3.509413 8.029903 4.423656 46 H 2.771805 4.805600 4.202200 8.590283 5.102654 47 H 2.697380 4.501005 4.416686 9.468533 5.611694 48 H 3.440366 5.716447 5.412409 10.249473 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042164 8.997677 7.904384 6.702293 27 C 8.678484 9.580636 9.336992 8.131186 7.056140 28 C 10.061681 10.963913 10.697446 9.471471 8.420865 29 C 10.818123 11.820047 11.680428 10.509890 9.377773 30 C 10.293786 11.396281 11.419266 10.342827 9.121048 31 C 8.937345 10.064298 10.147506 9.121729 7.867522 32 H 7.961009 8.394939 8.119172 7.370101 6.881503 33 H 9.047373 10.006042 10.068893 9.184555 8.136895 34 H 5.091054 5.977832 5.817858 4.708858 3.526305 35 H 6.793407 8.061473 8.385646 7.534646 6.162425 36 H 2.942684 4.262049 5.272461 5.281627 4.281397 37 H 1.084389 2.133378 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147618 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238491 9.025708 8.650135 7.391591 6.418395 42 H 11.896111 12.886881 12.719240 11.529047 10.418867 43 H 11.021555 12.176224 12.282544 11.252420 9.997893 44 H 6.996630 8.148999 8.469369 7.717574 6.493413 45 H 5.341911 6.429266 6.724728 6.024459 4.851827 46 H 6.461405 7.448567 7.318915 6.159279 4.927791 47 H 6.817029 7.974648 8.117532 7.145080 5.828680 48 H 7.844019 8.946146 8.937913 7.824526 6.542463 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558337 5.490913 6.267592 7.034711 7.088492 33 H 3.050980 3.546328 3.921078 3.901356 3.445877 34 H 3.196724 3.609197 4.993516 5.876998 5.634875 35 H 2.758597 4.040301 4.998831 5.055947 4.099694 36 H 7.296774 8.315934 9.604804 10.031300 9.209694 37 H 8.304487 9.118024 10.486871 11.128958 10.480287 38 H 10.013484 10.596776 11.980945 12.806962 12.337479 39 H 8.131356 8.173698 9.460889 10.592088 10.566662 40 H 5.897911 6.136961 7.479926 8.485699 8.319980 41 H 2.146071 1.081635 2.145965 3.402896 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753120 3.993506 4.929153 4.988485 4.059696 45 H 3.461370 4.469049 5.689999 6.121752 5.431180 46 H 3.332400 3.678399 4.770483 5.475858 5.248002 47 H 4.010073 4.742943 5.666550 5.989659 5.425135 48 H 2.668700 3.205925 3.956546 4.270620 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983405 4.162814 0.000000 34 H 4.434692 5.028115 4.942269 0.000000 35 H 2.824044 7.125559 4.716783 3.490232 0.000000 36 H 7.846213 8.838175 8.537172 5.234512 5.212475 37 H 9.101651 8.418694 9.218604 5.621529 6.806369 38 H 10.990841 9.141510 10.837558 6.998547 8.928209 39 H 9.422073 7.417925 9.465156 4.995633 8.072092 40 H 7.124494 6.528272 7.565098 2.751883 5.623877 41 H 3.367036 5.153535 4.130060 3.169736 4.522763 42 H 3.386796 7.792846 4.663331 6.930433 6.063205 43 H 2.135623 7.880927 3.960697 6.556435 4.572406 44 H 2.822179 5.161157 2.695136 3.633990 2.562067 45 H 4.114050 4.606107 3.796243 2.540244 3.070566 46 H 4.258782 7.390698 6.181436 2.647039 3.061418 47 H 4.432383 8.586981 6.758016 3.887964 2.512301 48 H 3.076396 7.832984 5.641095 3.742173 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726903 2.457286 0.000000 39 H 6.291969 4.957422 4.303631 0.000000 40 H 4.747587 4.298186 4.956597 2.472026 0.000000 41 H 8.218917 8.789527 10.064159 7.331625 5.454526 42 H 11.095222 12.212025 13.878309 11.570461 9.507082 43 H 9.719886 11.124380 13.085669 11.528631 9.238320 44 H 5.985332 7.000010 8.945134 8.242322 6.076026 45 H 4.836743 5.447680 7.241217 6.598986 4.561678 46 H 5.816457 6.898905 8.475478 6.380514 4.040473 47 H 5.392978 7.007420 8.908427 7.556068 5.157875 48 H 6.714271 8.125776 9.936624 8.085501 5.700040 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476347 5.985455 4.539454 0.000000 45 H 4.538404 7.176925 6.087831 1.771895 0.000000 46 H 3.518057 6.435681 6.082392 4.762038 4.411709 47 H 4.911859 6.909052 6.005498 4.906302 4.853282 48 H 3.564014 5.171803 4.573258 4.423884 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729699 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4675172363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4250604711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000003 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3653 3476. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3670 3570. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000002061 0.000001282 2 9 0.000000680 0.000001972 0.000001304 3 9 -0.000001471 -0.000000693 -0.000000755 4 8 -0.000000375 -0.000000512 -0.000000513 5 7 0.000001813 -0.000000691 0.000000479 6 7 0.000001455 -0.000001243 -0.000000740 7 7 0.000002770 -0.000001202 -0.000000330 8 7 0.000000173 0.000000535 0.000000575 9 7 0.000000193 -0.000003437 -0.000001715 10 6 0.000001570 -0.000001673 -0.000000970 11 6 0.000001677 -0.000000701 0.000000227 12 6 0.000001088 0.000000637 0.000000571 13 6 -0.000000048 0.000000481 0.000000020 14 6 -0.000000563 0.000001269 0.000000309 15 6 -0.000001843 0.000001345 0.000000492 16 6 -0.000000523 0.000000958 0.000001046 17 6 0.000000236 0.000001279 0.000000388 18 6 -0.000000242 0.000000708 -0.000000051 19 6 -0.000000261 -0.000001858 -0.000001846 20 6 0.000000154 -0.000000089 -0.000000086 21 6 0.000000358 -0.000000236 -0.000000169 22 6 0.000000743 -0.000001233 -0.000000461 23 6 -0.000000277 -0.000002017 -0.000000967 24 6 -0.000000617 -0.000001933 -0.000001155 25 6 -0.000000431 -0.000000980 -0.000000961 26 6 -0.000000837 0.000000304 -0.000000197 27 6 -0.000001284 -0.000000106 0.000000020 28 6 -0.000000845 0.000000070 -0.000000145 29 6 -0.000001075 0.000000789 0.000000133 30 6 -0.000000446 0.000001303 0.000001118 31 6 -0.000000051 0.000001179 0.000000622 32 1 0.000002258 -0.000002421 -0.000001051 33 1 0.000001777 0.000000085 0.000000330 34 1 -0.000000278 -0.000000464 -0.000000086 35 1 -0.000000264 0.000001900 0.000001104 36 1 0.000000542 0.000001407 0.000001052 37 1 0.000000964 0.000000175 0.000000190 38 1 0.000000938 -0.000001076 -0.000000492 39 1 -0.000001014 -0.000002225 -0.000001605 40 1 -0.000001097 -0.000000962 -0.000000663 41 1 -0.000000981 -0.000000700 -0.000000609 42 1 -0.000000996 0.000000741 0.000000213 43 1 -0.000000073 0.000001866 0.000001225 44 1 0.000001421 0.000000760 0.000000931 45 1 0.000001261 0.000000424 0.000000450 46 1 -0.000001939 0.000000645 0.000000081 47 1 -0.000002018 0.000002026 0.000000800 48 1 -0.000001919 0.000001536 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003437 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 0.000000597 RMS 0.000000148 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 2.06D-10 DEPred=-3.27D-12 R=-6.31D+01 Trust test=-6.31D+01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00062 0.00292 0.00450 0.00665 0.00763 Eigenvalues --- 0.00927 0.01112 0.01126 0.01315 0.01612 Eigenvalues --- 0.01633 0.01834 0.01856 0.01949 0.02018 Eigenvalues --- 0.02058 0.02115 0.02133 0.02147 0.02158 Eigenvalues --- 0.02167 0.02195 0.02233 0.02252 0.02294 Eigenvalues --- 0.02340 0.02397 0.02607 0.02655 0.02802 Eigenvalues --- 0.03333 0.03560 0.03825 0.04163 0.04493 Eigenvalues --- 0.04790 0.05020 0.05324 0.05387 0.05525 Eigenvalues --- 0.05621 0.05972 0.06328 0.06588 0.07681 Eigenvalues --- 0.07753 0.08026 0.08993 0.09344 0.10654 Eigenvalues --- 0.10930 0.12669 0.13627 0.13919 0.14248 Eigenvalues --- 0.14629 0.15286 0.15385 0.15629 0.15838 Eigenvalues --- 0.15936 0.15974 0.16010 0.16422 0.17351 Eigenvalues --- 0.18120 0.18825 0.19636 0.20179 0.20365 Eigenvalues --- 0.21403 0.21895 0.22075 0.22280 0.22385 Eigenvalues --- 0.22796 0.23092 0.23395 0.23533 0.24041 Eigenvalues --- 0.24846 0.24948 0.25817 0.27098 0.27575 Eigenvalues --- 0.27848 0.28186 0.29294 0.29812 0.30175 Eigenvalues --- 0.30897 0.32646 0.33441 0.34034 0.34245 Eigenvalues --- 0.34350 0.34503 0.34703 0.34953 0.35088 Eigenvalues --- 0.35370 0.35473 0.35521 0.35580 0.35643 Eigenvalues --- 0.35752 0.36154 0.36201 0.36350 0.36527 Eigenvalues --- 0.37423 0.38202 0.38875 0.40570 0.41269 Eigenvalues --- 0.41628 0.41789 0.42789 0.43742 0.44396 Eigenvalues --- 0.45494 0.45911 0.46344 0.46838 0.47718 Eigenvalues --- 0.48426 0.48658 0.49086 0.49660 0.50577 Eigenvalues --- 0.51617 0.53354 0.53670 0.55128 0.59648 Eigenvalues --- 0.60236 0.65287 1.27264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-1.21101778D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04479 0.39889 0.20464 0.31389 0.03779 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.046173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927891 6.677679 2 9 0 -2.006186 10.812517 2.835524 3 9 0 2.413173 9.468322 0.000846 4 8 0 1.073026 8.393387 4.472317 5 7 0 1.116868 11.170564 5.083992 6 7 0 2.152636 10.907519 5.912794 7 7 0 2.697569 12.553274 4.461020 8 7 0 -0.511493 7.358099 6.486376 9 7 0 3.790014 4.281208 11.977996 10 6 0 3.071319 11.761231 5.500755 11 6 0 1.461868 12.147062 4.227217 12 6 0 -0.104899 10.396314 5.145678 13 6 0 -0.064361 9.169081 4.193959 14 6 0 -1.365216 8.319714 4.372523 15 6 0 -1.374022 7.104574 3.433815 16 6 0 -1.499544 7.859481 5.800688 17 6 0 -2.209291 7.235581 8.040791 18 6 0 -0.891021 7.006884 7.765459 19 6 0 2.997889 4.743555 11.268001 20 6 0 0.109589 6.428527 8.681387 21 6 0 -0.108407 6.397939 10.064246 22 6 0 0.832845 5.842980 10.916276 23 6 0 2.017460 5.315509 10.389353 24 6 0 2.251152 5.348240 9.010228 25 6 0 1.300419 5.902030 8.167177 26 6 0 0.063024 9.652208 2.751844 27 6 0 1.188619 9.324935 1.997861 28 6 0 1.314188 9.798911 0.702243 29 6 0 0.354144 10.599532 0.106110 30 6 0 -0.774467 10.932159 0.846914 31 6 0 -0.898448 10.457618 2.141433 32 1 0 4.042952 11.818864 5.970696 33 1 0 0.791105 12.526698 3.470000 34 1 0 0.903503 7.945449 5.320817 35 1 0 -2.219678 8.957456 4.136195 36 1 0 -2.757836 7.021988 8.946003 37 1 0 -1.011534 6.825026 10.485978 38 1 0 0.658266 5.824785 11.985827 39 1 0 3.169754 4.939642 8.604971 40 1 0 1.475136 5.923633 7.098005 41 1 0 1.961686 8.704702 2.431005 42 1 0 0.486803 10.952855 -0.909174 43 1 0 -1.557594 11.555483 0.432309 44 1 0 -0.946561 11.045001 4.901385 45 1 0 -0.209770 10.061721 6.178062 46 1 0 -0.495108 6.482284 3.614979 47 1 0 -2.270852 6.503547 3.600144 48 1 0 -1.365177 7.427026 2.390256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648880 4.244152 4.790149 0.000000 5 N 5.472201 3.864877 5.515107 2.844078 0.000000 6 N 5.994981 5.174399 6.090180 3.092150 1.352375 7 N 7.660888 5.272360 5.430558 4.465863 2.190570 8 N 2.553165 5.243647 7.420836 2.763866 4.376429 9 N 9.348777 12.642734 13.124556 8.979269 10.106247 10 C 7.270105 5.812449 5.994963 4.048856 2.083856 11 C 6.606902 3.968024 5.093411 3.781712 1.344112 12 C 4.096426 3.020749 5.802684 2.419222 1.447751 13 C 4.035564 2.883905 4.879540 1.404576 2.488653 14 C 2.848970 2.997879 5.891271 2.441395 3.846332 15 C 3.717698 3.808730 5.631645 2.954246 5.045780 16 C 1.733180 4.215365 7.178850 2.944103 4.280483 17 C 1.717968 6.319061 9.539026 4.984789 5.940546 18 C 2.539573 6.326982 8.790085 4.077335 5.343979 19 C 8.191498 11.531684 12.231684 7.950326 9.115187 20 C 3.986025 7.607233 9.481489 4.743960 6.036785 21 C 4.704243 8.680120 10.819317 6.053698 7.005867 22 C 6.078561 9.902270 11.609786 6.934469 7.904388 23 C 6.760533 10.171881 11.194798 6.736216 7.952332 24 C 6.292495 9.279559 9.908092 5.590486 7.113465 25 C 4.975473 7.966997 8.980290 4.462125 6.107141 26 C 5.265372 2.373804 3.622844 2.358975 2.975719 27 C 6.429428 3.622342 2.346947 2.646521 3.596623 28 C 7.599841 4.074698 1.344996 4.030771 4.595660 29 C 7.843845 3.614723 2.351662 4.944454 5.068248 30 C 6.924226 2.342225 3.608282 4.796055 4.646162 31 C 5.600338 1.354548 4.065421 3.685211 3.637093 32 H 8.071105 6.887242 6.619692 4.774881 3.125460 33 H 6.764387 3.341528 4.900999 4.262438 2.133118 34 H 4.125937 4.781532 5.735881 0.974340 3.240829 35 H 2.849038 2.275649 6.231003 3.357536 4.114450 36 H 2.453816 7.229872 10.617896 6.047322 6.865795 37 H 4.432299 8.684403 11.342557 6.555094 7.252258 38 H 6.777207 10.756618 12.648906 7.951262 8.742024 39 H 7.114944 9.724584 9.752555 5.779572 7.445537 40 H 4.914986 7.361354 7.988391 3.627066 5.631597 41 H 6.571577 4.511156 2.587011 2.248019 3.719211 42 H 8.878012 4.500828 2.596705 5.987903 6.030127 43 H 7.363706 2.555127 4.506594 5.765473 5.379504 44 H 4.130268 2.333374 6.147276 3.360638 2.075295 45 H 3.542411 3.868251 6.737206 2.708961 2.046091 46 H 4.208193 4.652078 5.516926 2.616560 5.170729 47 H 3.467180 4.384281 6.609457 3.938743 5.954788 48 H 4.613280 3.474293 4.914478 3.348681 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474926 6.433505 0.000000 9 N 9.131029 11.230558 7.624180 0.000000 10 C 1.320067 1.359437 5.761559 9.920782 0.000000 11 C 2.203360 1.321600 5.650852 11.285677 2.088324 12 C 2.438496 3.602091 3.345675 9.962201 3.475261 13 C 3.300248 4.376338 2.955463 9.966883 4.273107 14 C 4.630815 5.868311 2.474251 10.036391 5.727109 15 C 5.748482 6.879050 3.182195 10.375052 6.761490 16 C 4.758311 6.437558 1.302996 8.884965 6.017175 17 C 6.085878 8.072787 2.305154 7.760256 7.403927 18 C 5.283103 7.386456 1.379655 6.861987 6.590359 19 C 8.208967 10.364211 6.481939 1.159880 9.083737 20 C 5.648055 7.875383 2.463315 5.387405 6.879389 21 C 6.533237 8.783950 3.726330 4.831220 7.726642 22 C 7.240596 9.496081 4.871020 3.508736 8.328524 23 C 7.164386 9.380454 5.079469 2.595287 8.158206 24 C 6.364699 8.532707 4.247537 3.509174 7.356325 25 C 5.555487 7.741232 2.868493 4.831924 6.676535 26 C 3.991727 4.275312 4.420378 11.307519 4.588500 27 C 4.331351 4.332003 5.187060 11.480833 4.663728 28 C 5.392759 4.860932 6.538109 12.795209 5.473932 29 C 6.086625 5.317329 7.208607 13.880494 6.150998 30 C 5.850785 5.267335 6.681811 13.746659 6.093904 31 C 4.871826 4.764829 5.351195 12.525482 5.361297 32 H 2.099332 2.151403 6.395883 9.641985 1.080850 33 H 3.231524 2.148821 6.124517 12.221602 3.147901 34 H 3.268735 5.018961 1.925026 8.128755 4.392265 35 H 5.106483 6.100388 3.316503 10.930578 6.141484 36 H 6.957761 8.970598 3.347953 7.718756 8.264938 37 H 6.898749 9.103317 4.065836 5.634891 8.117157 38 H 8.059098 10.298254 5.827808 3.491495 9.117037 39 H 6.625550 8.681168 4.887633 3.492214 7.495326 40 H 5.167480 7.238796 2.525564 5.645400 6.259117 41 H 4.124527 4.412935 4.937205 10.679660 4.471803 42 H 7.022557 6.023937 8.283299 14.882918 6.958477 43 H 6.649915 5.944116 7.440705 14.656564 6.867191 44 H 3.262954 3.968437 4.036673 10.874855 4.124995 45 H 2.523232 4.196271 2.737821 9.113278 3.756677 46 H 5.645636 6.911287 3.002040 9.651273 6.644007 47 H 6.656618 7.875628 3.486537 10.576451 7.732681 48 H 6.074299 6.860932 4.184701 11.331237 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760474 2.549202 1.563820 0.000000 15 C 5.839387 3.921313 2.560316 1.535518 0.000000 16 C 5.443264 2.968096 2.521187 1.506490 2.487514 17 C 7.221039 4.774974 4.810121 3.917141 4.683916 18 C 6.669084 4.355396 4.256064 3.668842 4.359585 19 C 10.331694 8.891783 8.888460 8.909164 9.276987 20 C 7.373597 5.318889 5.260980 4.931323 5.495012 21 C 8.342007 6.338716 6.491644 6.137466 6.787026 22 C 9.213068 7.410264 7.553640 7.333920 7.902475 23 C 9.216871 7.603625 7.587286 7.527947 7.942444 24 C 8.350098 6.780027 6.569390 6.589088 6.879170 25 C 7.385782 5.594905 5.321909 5.229742 5.568076 26 C 3.218351 2.512435 1.526216 2.538112 3.003436 27 C 3.606812 3.567883 2.533198 3.629265 3.682268 28 C 4.238049 4.702638 3.806463 4.778931 4.684806 29 C 4.539320 5.064510 4.351074 5.133815 5.125906 30 C 4.231269 4.383472 3.849078 4.427615 4.658533 31 C 3.574327 3.107888 2.562984 3.125103 3.624820 32 H 3.132000 4.461947 5.200785 6.636752 7.616029 33 H 1.080474 2.854690 3.539707 4.812793 5.838537 34 H 4.377360 2.655990 1.924538 2.487251 3.074893 35 H 4.871925 2.749846 2.166451 1.092095 2.154447 36 H 8.144890 5.732942 5.869135 4.953807 5.683835 37 H 8.579853 6.488057 6.780946 6.303452 7.067004 38 H 10.040567 8.262502 8.509978 8.263265 8.882847 39 H 8.603982 7.243295 6.914093 7.064308 7.216210 40 H 6.853660 5.129616 4.619141 4.608367 4.789427 41 H 3.914848 3.808119 2.725531 3.871173 3.833143 42 H 5.362779 6.109098 5.433930 6.185446 6.093726 43 H 4.885534 5.066541 4.698368 5.102205 5.371529 44 H 2.733052 1.090353 2.190389 2.807518 4.226517 45 H 3.308900 1.090306 2.180508 2.762176 4.198940 46 H 6.024475 4.220773 2.782021 2.169588 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800461 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720024 1.399888 26 C 3.866644 6.243113 5.748416 10.258325 6.749354 27 C 4.882137 7.240732 6.554651 10.497523 7.363627 28 C 6.137802 8.534627 7.908691 11.833288 8.745129 29 C 6.585762 8.991470 8.551210 12.879039 9.538997 30 C 5.874263 8.214334 7.955354 12.693642 9.079826 31 C 4.527889 6.848522 6.598280 11.451034 7.747304 32 H 6.813580 8.023859 7.121826 8.900201 7.202424 33 H 5.697551 7.608576 7.193668 11.236370 8.050510 34 H 2.452000 4.194241 3.174508 7.071603 3.771576 35 H 2.120065 4.267415 4.329159 9.789924 5.699100 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822882 2.753564 2.729252 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179952 5.875693 4.633375 2.675765 3.404001 40 H 3.778791 4.023065 2.686564 4.593498 2.150984 41 H 4.904006 7.143183 6.283067 9.739450 6.904963 42 H 7.650934 10.059271 9.629037 13.897646 10.610877 43 H 6.517920 8.773554 8.655008 13.585543 9.854566 44 H 3.355901 5.095296 4.951000 9.787783 6.059349 45 H 2.579882 3.931274 3.509411 8.029908 4.423655 46 H 2.771802 4.805590 4.202195 8.590282 5.102651 47 H 2.697382 4.501001 4.416689 9.468539 5.611699 48 H 3.440366 5.716443 5.412407 10.249473 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042168 8.997684 7.904393 6.702299 27 C 8.678487 9.580642 9.337002 8.131197 7.056148 28 C 10.061684 10.963920 10.697457 9.471483 8.420873 29 C 10.818124 11.820052 11.680437 10.509901 9.377780 30 C 10.293784 11.396282 11.419272 10.342835 9.121053 31 C 8.937344 10.064299 10.147511 9.121736 7.867527 32 H 7.960990 8.394923 8.119160 7.370093 6.881492 33 H 9.047369 10.006040 10.068894 9.184559 8.136897 34 H 5.091058 5.977837 5.817864 4.708865 3.526311 35 H 6.793407 8.061473 8.385648 7.534650 6.162429 36 H 2.942682 4.262045 5.272455 5.281621 4.281392 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238495 9.025716 8.650147 7.391604 6.418404 42 H 11.896112 12.886886 12.719249 11.529058 10.418875 43 H 11.021551 12.176224 12.282549 11.252426 9.997897 44 H 6.996629 8.149001 8.469374 7.717580 6.493418 45 H 5.341909 6.429268 6.724734 6.024467 4.851832 46 H 6.461400 7.448564 7.318914 6.159279 4.927791 47 H 6.817033 7.974652 8.117538 7.145087 5.828687 48 H 7.844017 8.946145 8.937913 7.824526 6.542463 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558348 5.490930 6.267612 7.034731 7.088506 33 H 3.050990 3.546336 3.921086 3.901367 3.445889 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040297 4.998828 5.055943 4.099690 36 H 7.296775 8.315933 9.604804 10.031299 9.209693 37 H 8.304484 9.118023 10.486870 11.128954 10.480282 38 H 10.013487 10.596782 11.980950 12.806966 12.337479 39 H 8.131368 8.173713 9.460905 10.592103 10.566674 40 H 5.897919 6.136971 7.479936 8.485708 8.319987 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993503 4.929150 4.988481 4.059690 45 H 3.461371 4.469052 5.690001 6.121752 5.431178 46 H 3.332407 3.678406 4.770492 5.475867 5.248011 47 H 4.010070 4.742940 5.666548 5.989655 5.425132 48 H 2.668697 3.205918 3.956542 4.270619 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397943 0.000000 33 H 2.983416 4.162814 0.000000 34 H 4.434693 5.028103 4.942266 0.000000 35 H 2.824041 7.125558 4.716790 3.490235 0.000000 36 H 7.846212 8.838166 8.537179 5.234516 5.212476 37 H 9.101645 8.418670 9.218596 5.621530 6.806365 38 H 10.990841 9.141492 10.837554 6.998551 8.928209 39 H 9.422083 7.417922 9.465163 4.995642 8.072098 40 H 7.124501 6.528265 7.565103 2.751891 5.623882 41 H 3.367036 5.153551 4.130064 3.169736 4.522760 42 H 3.386796 7.792867 4.663341 6.930434 6.063201 43 H 2.135623 7.880940 3.960708 6.556435 4.572403 44 H 2.822174 5.161156 2.695138 3.633990 2.562067 45 H 4.114048 4.606104 3.796243 2.540246 3.070562 46 H 4.258791 7.390702 6.181448 2.647045 3.061419 47 H 4.432381 8.586980 6.758022 3.887972 2.512298 48 H 3.076400 7.832984 5.641104 3.742173 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291963 4.957422 4.303631 0.000000 40 H 4.747582 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789528 10.064167 7.331641 5.454536 42 H 11.095221 12.212022 13.878313 11.570476 9.507092 43 H 9.719884 11.124372 13.085668 11.528641 9.238326 44 H 5.985340 7.000006 8.945135 8.242330 6.076032 45 H 4.836746 5.447674 7.241218 6.598997 4.561685 46 H 5.816445 6.898898 8.475475 6.380516 4.040473 47 H 5.392972 7.007420 8.908431 7.556076 5.157883 48 H 6.714266 8.125772 9.936623 8.085503 5.700041 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476346 5.985451 4.539448 0.000000 45 H 4.538409 7.176925 6.087827 1.771894 0.000000 46 H 3.518064 6.435691 6.082401 4.762041 4.411710 47 H 4.911858 6.909049 6.005495 4.906300 4.853280 48 H 3.564005 5.171803 4.573263 4.423884 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670863174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4246295858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3651 3547. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2407 74. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000002004 0.000001239 2 9 0.000000364 0.000001876 0.000001232 3 9 -0.000001600 -0.000000616 -0.000000721 4 8 -0.000000512 -0.000000333 -0.000000342 5 7 0.000001457 -0.000000446 0.000000037 6 7 0.000001736 -0.000001239 -0.000000384 7 7 0.000002161 -0.000001478 -0.000000463 8 7 -0.000000442 0.000000266 0.000000182 9 7 -0.000000071 -0.000003036 -0.000002009 10 6 0.000002155 -0.000001655 -0.000000698 11 6 0.000001881 -0.000000512 0.000000066 12 6 0.000000986 0.000000351 0.000000449 13 6 -0.000000125 0.000000399 0.000000231 14 6 -0.000000525 0.000001272 0.000000687 15 6 -0.000001737 0.000001399 0.000000500 16 6 -0.000000271 0.000001176 0.000000714 17 6 0.000000230 0.000001307 0.000000922 18 6 0.000000028 0.000000456 0.000000243 19 6 -0.000000061 -0.000002555 -0.000001496 20 6 -0.000000033 -0.000000314 -0.000000216 21 6 0.000000495 -0.000000387 -0.000000111 22 6 0.000000433 -0.000001013 -0.000000552 23 6 -0.000000060 -0.000001727 -0.000001151 24 6 -0.000000582 -0.000001697 -0.000001211 25 6 -0.000000640 -0.000000910 -0.000000749 26 6 -0.000000312 0.000000493 0.000000284 27 6 -0.000000887 -0.000000079 -0.000000232 28 6 -0.000001165 0.000000063 -0.000000238 29 6 -0.000000781 0.000000684 0.000000263 30 6 -0.000000322 0.000001334 0.000000777 31 6 -0.000000089 0.000001245 0.000000714 32 1 0.000002333 -0.000002454 -0.000001067 33 1 0.000001765 -0.000000052 0.000000366 34 1 -0.000000453 -0.000000352 -0.000000331 35 1 -0.000000243 0.000001782 0.000001105 36 1 0.000000444 0.000001551 0.000001057 37 1 0.000000960 0.000000173 0.000000322 38 1 0.000000923 -0.000001094 -0.000000490 39 1 -0.000001005 -0.000002237 -0.000001627 40 1 -0.000000998 -0.000000961 -0.000000788 41 1 -0.000001113 -0.000000648 -0.000000626 42 1 -0.000001038 0.000000753 0.000000281 43 1 -0.000000098 0.000001887 0.000001163 44 1 0.000001414 0.000000882 0.000000868 45 1 0.000001312 0.000000265 0.000000413 46 1 -0.000002042 0.000000770 0.000000068 47 1 -0.000002044 0.000001908 0.000000778 48 1 -0.000001958 0.000001499 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 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 0.000000133 RMS 0.000000032 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= -2.08D-10 DEPred=-2.05D-11 R= 1.02D+01 Trust test= 1.02D+01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00120 0.00330 0.00478 0.00679 Eigenvalues --- 0.00743 0.00981 0.01203 0.01321 0.01438 Eigenvalues --- 0.01494 0.01681 0.01738 0.01886 0.01947 Eigenvalues --- 0.02002 0.02090 0.02110 0.02136 0.02149 Eigenvalues --- 0.02167 0.02169 0.02216 0.02243 0.02294 Eigenvalues --- 0.02312 0.02445 0.02555 0.02653 0.02790 Eigenvalues --- 0.02899 0.03348 0.03693 0.03970 0.04336 Eigenvalues --- 0.04425 0.04734 0.04926 0.05095 0.05277 Eigenvalues --- 0.05536 0.05629 0.06341 0.06491 0.07299 Eigenvalues --- 0.07724 0.08077 0.08601 0.09151 0.10847 Eigenvalues --- 0.11089 0.12595 0.12842 0.13649 0.14131 Eigenvalues --- 0.14354 0.14832 0.15235 0.15485 0.15759 Eigenvalues --- 0.15865 0.15954 0.15980 0.16322 0.17037 Eigenvalues --- 0.17842 0.18708 0.19413 0.19467 0.20168 Eigenvalues --- 0.20334 0.21176 0.21981 0.22073 0.22403 Eigenvalues --- 0.22749 0.22881 0.23040 0.23651 0.24044 Eigenvalues --- 0.24455 0.24823 0.24930 0.25591 0.27218 Eigenvalues --- 0.27422 0.27999 0.28531 0.29494 0.29942 Eigenvalues --- 0.30081 0.31475 0.32388 0.33309 0.33947 Eigenvalues --- 0.34297 0.34509 0.34602 0.34849 0.35029 Eigenvalues --- 0.35190 0.35407 0.35482 0.35503 0.35613 Eigenvalues --- 0.35650 0.35854 0.36101 0.36165 0.36282 Eigenvalues --- 0.37172 0.37555 0.38248 0.39210 0.40773 Eigenvalues --- 0.41484 0.42318 0.42567 0.43779 0.44424 Eigenvalues --- 0.45308 0.45658 0.46298 0.46623 0.47315 Eigenvalues --- 0.48109 0.48466 0.48577 0.49156 0.49806 Eigenvalues --- 0.51017 0.53192 0.53747 0.55137 0.58419 Eigenvalues --- 0.60232 0.64476 1.27394 Eigenvalue 1 is 1.96D-06 Eigenvector: D63 D65 D67 D32 D31 1 -0.34913 -0.31972 -0.29996 -0.24108 -0.24102 D64 D35 D34 D38 D37 1 -0.21811 -0.19423 -0.19418 -0.19397 -0.19392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-8.21023628D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.38172 0.09277 0.29498 0.11859 0.11194 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.06622 D52 -2.13094 0.00000 0.00000 0.00000 0.00000 -2.13093 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00723 0.00000 0.00000 0.00000 0.00000 1.00723 D55 3.10364 0.00000 0.00000 0.00000 0.00000 3.10364 D56 -1.08913 0.00000 0.00000 0.00000 0.00000 -1.08913 D57 -1.13136 0.00000 0.00000 0.00000 0.00000 -1.13136 D58 0.96505 0.00000 0.00000 0.00000 0.00000 0.96505 D59 3.05546 0.00000 0.00000 0.00000 0.00000 3.05546 D60 3.08520 0.00000 0.00000 0.00000 0.00000 3.08520 D61 -1.10157 0.00000 0.00000 0.00000 0.00000 -1.10157 D62 0.98884 0.00000 0.00000 0.00000 0.00000 0.98884 D63 2.36970 0.00000 0.00000 0.00000 0.00000 2.36970 D64 -0.78756 0.00000 0.00000 0.00000 0.00000 -0.78756 D65 -1.76449 0.00000 0.00000 0.00000 0.00000 -1.76449 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30967 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84759 0.00000 0.00000 0.00000 0.00000 -2.84759 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D71 3.10451 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02641 0.00000 0.00000 0.00000 0.00000 -0.02641 D73 2.83190 0.00000 0.00000 0.00000 0.00000 2.83190 D74 -0.30744 0.00000 0.00000 0.00000 0.00001 -0.30744 D75 -0.32086 0.00000 0.00000 0.00000 0.00000 -0.32085 D76 2.82298 0.00000 0.00000 0.00000 0.00001 2.82299 D77 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02738 D79 -0.01115 0.00000 0.00000 0.00000 0.00000 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D82 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.969764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927897 6.677680 2 9 0 -2.006184 10.812518 2.835525 3 9 0 2.413172 9.468320 0.000845 4 8 0 1.073027 8.393386 4.472317 5 7 0 1.116868 11.170566 5.083991 6 7 0 2.152638 10.907524 5.912790 7 7 0 2.697565 12.553279 4.461015 8 7 0 -0.511493 7.358098 6.486377 9 7 0 3.790014 4.281204 11.977995 10 6 0 3.071318 11.761237 5.500749 11 6 0 1.461864 12.147065 4.227215 12 6 0 -0.104898 10.396313 5.145678 13 6 0 -0.064360 9.169081 4.193959 14 6 0 -1.365214 8.319714 4.372524 15 6 0 -1.374020 7.104573 3.433817 16 6 0 -1.499543 7.859482 5.800689 17 6 0 -2.209291 7.235585 8.040793 18 6 0 -0.891021 7.006884 7.765461 19 6 0 2.997887 4.743552 11.268002 20 6 0 0.109588 6.428525 8.681388 21 6 0 -0.108410 6.397934 10.064246 22 6 0 0.832842 5.842974 10.916276 23 6 0 2.017459 5.315505 10.389353 24 6 0 2.251151 5.348240 9.010229 25 6 0 1.300419 5.902031 8.167178 26 6 0 0.063025 9.652208 2.751844 27 6 0 1.188619 9.324933 1.997861 28 6 0 1.314188 9.798910 0.702242 29 6 0 0.354145 10.599531 0.106110 30 6 0 -0.774466 10.932160 0.846914 31 6 0 -0.898447 10.457618 2.141434 32 1 0 4.042952 11.818871 5.970687 33 1 0 0.791098 12.526700 3.470000 34 1 0 0.903503 7.945449 5.320816 35 1 0 -2.219676 8.957456 4.136195 36 1 0 -2.757836 7.021994 8.946005 37 1 0 -1.011538 6.825019 10.485978 38 1 0 0.658262 5.824777 11.985827 39 1 0 3.169755 4.939644 8.604972 40 1 0 1.475137 5.923637 7.098006 41 1 0 1.961686 8.704700 2.431004 42 1 0 0.486802 10.952854 -0.909175 43 1 0 -1.557593 11.555483 0.432310 44 1 0 -0.946561 11.045000 4.901387 45 1 0 -0.209765 10.061720 6.178063 46 1 0 -0.495108 6.482282 3.614984 47 1 0 -2.270851 6.503548 3.600144 48 1 0 -1.365172 7.427024 2.390258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904774 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648879 4.244152 4.790149 0.000000 5 N 5.472198 3.864874 5.515108 2.844081 0.000000 6 N 5.994981 5.174397 6.090179 3.092153 1.352375 7 N 7.660885 5.272354 5.430558 4.465866 2.190570 8 N 2.553165 5.243648 7.420837 2.763867 4.376433 9 N 9.348777 12.642734 13.124557 8.979269 10.106251 10 C 7.270104 5.812445 5.994962 4.048859 2.083856 11 C 6.606898 3.968019 5.093414 3.781716 1.344112 12 C 4.096422 3.020749 5.802685 2.419223 1.447751 13 C 4.035562 2.883905 4.879540 1.404576 2.488654 14 C 2.848970 2.997879 5.891271 2.441394 3.846332 15 C 3.717699 3.808732 5.631644 2.954244 5.045780 16 C 1.733180 4.215365 7.178850 2.944102 4.280483 17 C 1.717968 6.319059 9.539026 4.984790 5.940546 18 C 2.539573 6.326982 8.790086 4.077336 5.343982 19 C 8.191498 11.531684 12.231686 7.950328 9.115192 20 C 3.986025 7.607233 9.481491 4.743962 6.036790 21 C 4.704243 8.680121 10.819320 6.053701 7.005874 22 C 6.078561 9.902271 11.609789 6.934472 7.904395 23 C 6.760533 10.171881 11.194801 6.736217 7.952337 24 C 6.292495 9.279559 9.908093 5.590487 7.113468 25 C 4.975473 7.966997 8.980291 4.462125 6.107143 26 C 5.265370 2.373805 3.622844 2.358975 2.975719 27 C 6.429427 3.622342 2.346947 2.646521 3.596624 28 C 7.599839 4.074698 1.344996 4.030771 4.595661 29 C 7.843844 3.614723 2.351661 4.944454 5.068247 30 C 6.924224 2.342225 3.608282 4.796055 4.646160 31 C 5.600336 1.354548 4.065421 3.685211 3.637091 32 H 8.071106 6.887237 6.619690 4.774885 3.125460 33 H 6.764381 3.341521 4.901004 4.262441 2.133118 34 H 4.125937 4.781531 5.735881 0.974339 3.240832 35 H 2.849038 2.275648 6.231001 3.357536 4.114450 36 H 2.453815 7.229869 10.617896 6.047323 6.865794 37 H 4.432299 8.684406 11.342561 6.555098 7.252266 38 H 6.777207 10.756620 12.648910 7.951266 8.742032 39 H 7.114944 9.724583 9.752555 5.779571 7.445538 40 H 4.914986 7.361352 7.988391 3.627065 5.631597 41 H 6.571576 4.511156 2.587011 2.248019 3.719214 42 H 8.878010 4.500828 2.596705 5.987903 6.030126 43 H 7.363704 2.555127 4.506593 5.765472 5.379501 44 H 4.130261 2.333373 6.147278 3.360638 2.075295 45 H 3.542409 3.868253 6.737206 2.708960 2.046091 46 H 4.208192 4.652081 5.516930 2.616560 5.170731 47 H 3.467183 4.384281 6.609456 3.938743 5.954788 48 H 4.613281 3.474296 4.914475 3.348677 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474932 6.433510 0.000000 9 N 9.131036 11.230568 7.624179 0.000000 10 C 1.320067 1.359437 5.761565 9.920793 0.000000 11 C 2.203360 1.321600 5.650855 11.285683 2.088324 12 C 2.438496 3.602091 3.345676 9.962201 3.475261 13 C 3.300249 4.376339 2.955465 9.966883 4.273107 14 C 4.630816 5.868311 2.474251 10.036390 5.727110 15 C 5.748483 6.879050 3.182193 10.375049 6.761491 16 C 4.758313 6.437559 1.302996 8.884965 6.017177 17 C 6.085881 8.072788 2.305154 7.760257 7.403930 18 C 5.283108 7.386461 1.379655 6.861987 6.590365 19 C 8.208976 10.364222 6.481939 1.159880 9.083749 20 C 5.648063 7.875391 2.463315 5.387406 6.879398 21 C 6.533247 8.783961 3.726330 4.831220 7.726655 22 C 7.240607 9.496093 4.871021 3.508737 8.328537 23 C 7.164395 9.380464 5.079469 2.595287 8.158218 24 C 6.364705 8.532715 4.247536 3.509173 7.356334 25 C 5.555493 7.741238 2.868492 4.831924 6.676542 26 C 3.991727 4.275310 4.420379 11.307520 4.588498 27 C 4.331350 4.332004 5.187061 11.480834 4.663728 28 C 5.392757 4.860931 6.538110 12.795210 5.473929 29 C 6.086623 5.317325 7.208608 13.880494 6.150994 30 C 5.850781 5.267329 6.681812 13.746660 6.093899 31 C 4.871824 4.764825 5.351195 12.525482 5.361293 32 H 2.099332 2.151403 6.395890 9.641999 1.080850 33 H 3.231524 2.148821 6.124518 12.221607 3.147901 34 H 3.268740 5.018965 1.925027 8.128755 4.392270 35 H 5.106485 6.100386 3.316503 10.930578 6.141483 36 H 6.957764 8.970599 3.347953 7.718759 8.264940 37 H 6.898761 9.103328 4.065837 5.634892 8.117171 38 H 8.059110 10.298267 5.827809 3.491496 9.117052 39 H 6.625553 8.681174 4.887632 3.492213 7.495333 40 H 5.167482 7.238798 2.525562 5.645399 6.259121 41 H 4.124528 4.412938 4.937206 10.679660 4.471805 42 H 7.022554 6.023933 8.283300 14.882919 6.958472 43 H 6.649912 5.944109 7.440705 14.656564 6.867185 44 H 3.262954 3.968436 4.036673 10.874855 4.124995 45 H 2.523232 4.196270 2.737822 9.113277 3.756676 46 H 5.645639 6.911290 3.002036 9.651268 6.644010 47 H 6.656620 7.875627 3.486537 10.576449 7.732682 48 H 6.074298 6.860930 4.184700 11.331232 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839387 3.921313 2.560316 1.535518 0.000000 16 C 5.443264 2.968095 2.521186 1.506490 2.487514 17 C 7.221038 4.774972 4.810121 3.917141 4.683915 18 C 6.669086 4.355397 4.256065 3.668842 4.359583 19 C 10.331701 8.891784 8.888462 8.909164 9.276985 20 C 7.373602 5.318890 5.260982 4.931323 5.495010 21 C 8.342015 6.338719 6.491646 6.137467 6.787024 22 C 9.213076 7.410267 7.553642 7.333920 7.902472 23 C 9.216878 7.603626 7.587287 7.527946 7.942441 24 C 8.350103 6.780027 6.569390 6.589087 6.879168 25 C 7.385786 5.594904 5.321909 5.229741 5.568073 26 C 3.218351 2.512436 1.526215 2.538112 3.003436 27 C 3.606814 3.567884 2.533198 3.629264 3.682267 28 C 4.238051 4.702639 3.806463 4.778931 4.684806 29 C 4.539318 5.064510 4.351074 5.133814 5.125907 30 C 4.231265 4.383472 3.849078 4.427615 4.658535 31 C 3.574323 3.107887 2.562984 3.125103 3.624822 32 H 3.132000 4.461947 5.200785 6.636753 7.616030 33 H 1.080474 2.854690 3.539707 4.812791 5.838536 34 H 4.377364 2.655990 1.924537 2.487250 3.074890 35 H 4.871923 2.749847 2.166451 1.092095 2.154447 36 H 8.144888 5.732939 5.869134 4.953806 5.683835 37 H 8.579861 6.488062 6.780950 6.303453 7.067002 38 H 10.040576 8.262506 8.509981 8.263265 8.882845 39 H 8.603985 7.243293 6.914092 7.064307 7.216208 40 H 6.853662 5.129613 4.619140 4.608365 4.789425 41 H 3.914853 3.808120 2.725531 3.871173 3.833141 42 H 5.362778 6.109099 5.433930 6.185445 6.093726 43 H 4.885529 5.066541 4.698368 5.102205 5.371531 44 H 2.733051 1.090353 2.190389 2.807516 4.226517 45 H 3.308900 1.090307 2.180508 2.762176 4.198940 46 H 6.024478 4.220774 2.782022 2.169588 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800460 4.242324 2.824927 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034753 2.503541 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202678 4.266712 1.435407 2.792119 24 C 5.538519 4.939375 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720024 1.399888 26 C 3.866644 6.243113 5.748417 10.258327 6.749355 27 C 4.882137 7.240732 6.554652 10.497524 7.363629 28 C 6.137802 8.534627 7.908691 11.833290 8.745131 29 C 6.585761 8.991470 8.551211 12.879041 9.538999 30 C 5.874263 8.214333 7.955354 12.693643 9.079827 31 C 4.527888 6.848521 6.598280 11.451035 7.747304 32 H 6.813583 8.023864 7.121834 8.900216 7.202436 33 H 5.697549 7.608573 7.193669 11.236376 8.050513 34 H 2.451999 4.194242 3.174509 7.071605 3.771578 35 H 2.120066 4.267415 4.329160 9.789925 5.699101 36 H 3.489656 1.079783 2.208826 6.611454 2.940128 37 H 4.822883 2.753563 2.729252 4.584709 2.161175 38 H 6.859453 5.077060 4.648565 2.675475 3.403656 39 H 6.179951 5.875693 4.633375 2.675765 3.404001 40 H 3.778789 4.023066 2.686563 4.593499 2.150984 41 H 4.904006 7.143184 6.283068 9.739453 6.904965 42 H 7.650933 10.059270 9.629038 13.897647 10.610878 43 H 6.517920 8.773553 8.655008 13.585544 9.854566 44 H 3.355899 5.095292 4.950998 9.787783 6.059348 45 H 2.579882 3.931273 3.509411 8.029908 4.423656 46 H 2.771800 4.805588 4.202191 8.590278 5.102646 47 H 2.697382 4.501003 4.416689 9.468539 5.611698 48 H 3.440365 5.716443 5.412406 10.249470 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005680 9.042170 8.997686 7.904393 6.702299 27 C 8.678490 9.580645 9.337003 8.131198 7.056149 28 C 10.061686 10.963923 10.697458 9.471484 8.420874 29 C 10.818126 11.820054 11.680438 10.509902 9.377780 30 C 10.293786 11.396284 11.419273 10.342835 9.121053 31 C 8.937346 10.064301 10.147512 9.121736 7.867527 32 H 7.961005 8.394939 8.119175 7.370104 6.881501 33 H 9.047374 10.006046 10.068900 9.184562 8.136900 34 H 5.091061 5.977839 5.817866 4.708866 3.526312 35 H 6.793408 8.061475 8.385649 7.534650 6.162428 36 H 2.942681 4.262045 5.272457 5.281622 4.281393 37 H 1.084389 2.133379 3.385674 3.873480 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238498 9.025719 8.650149 7.391605 6.418405 42 H 11.896115 12.886889 12.719251 11.529059 10.418875 43 H 11.021553 12.176226 12.282550 11.252426 9.997897 44 H 6.996631 8.149003 8.469374 7.717579 6.493415 45 H 5.341912 6.429270 6.724734 6.024464 4.851830 46 H 6.461396 7.448559 7.318910 6.159275 4.927786 47 H 6.817032 7.974651 8.117537 7.145087 5.828687 48 H 7.844015 8.946142 8.937909 7.824523 6.542460 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558346 5.490928 6.267608 7.034725 7.088500 33 H 3.050990 3.546340 3.921090 3.901367 3.445885 34 H 3.196725 3.609197 4.993516 5.876998 5.634876 35 H 2.758592 4.040296 4.998826 5.055942 4.099689 36 H 7.296774 8.315933 9.604804 10.031298 9.209691 37 H 8.304488 9.118026 10.486873 11.128958 10.480284 38 H 10.013490 10.596785 11.980954 12.806969 12.337482 39 H 8.131367 8.173713 9.460905 10.592103 10.566673 40 H 5.897917 6.136969 7.479936 8.485707 8.319986 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993505 4.929152 4.988482 4.059691 45 H 3.461371 4.469052 5.690001 6.121752 5.431178 46 H 3.332410 3.678409 4.770496 5.475871 5.248015 47 H 4.010069 4.742939 5.666547 5.989655 5.425131 48 H 2.668695 3.205914 3.956540 4.270619 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397939 0.000000 33 H 2.983413 4.162814 0.000000 34 H 4.434692 5.028109 4.942269 0.000000 35 H 2.824040 7.125558 4.716787 3.490235 0.000000 36 H 7.846211 8.838171 8.537175 5.234517 5.212476 37 H 9.101648 8.418687 9.218602 5.621534 6.806368 38 H 10.990844 9.141510 10.837562 6.998555 8.928211 39 H 9.422082 7.417931 9.465166 4.995642 8.072097 40 H 7.124500 6.528270 7.565103 2.751889 5.623880 41 H 3.367036 5.153552 4.130070 3.169736 4.522759 42 H 3.386796 7.792862 4.663342 6.930434 6.063200 43 H 2.135623 7.880933 3.960703 6.556435 4.572402 44 H 2.822175 5.161155 2.695137 3.633989 2.562066 45 H 4.114049 4.606103 3.796243 2.540245 3.070565 46 H 4.258794 7.390705 6.181451 2.647043 3.061419 47 H 4.432381 8.586982 6.758020 3.887971 2.512297 48 H 3.076401 7.832982 5.641103 3.742168 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291965 4.957421 4.303630 0.000000 40 H 4.747583 4.298185 4.956597 2.472027 0.000000 41 H 8.218919 8.789532 10.064170 7.331641 5.454535 42 H 11.095220 12.212025 13.878316 11.570476 9.507091 43 H 9.719882 11.124375 13.085670 11.528640 9.238325 44 H 5.985335 7.000009 8.945138 8.242328 6.076028 45 H 4.836745 5.447679 7.241221 6.598992 4.561680 46 H 5.816443 6.898894 8.475470 6.380512 4.040469 47 H 5.392974 7.007419 8.908429 7.556076 5.157884 48 H 6.714267 8.125771 9.936621 8.085498 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476348 5.985452 4.539449 0.000000 45 H 4.538409 7.176926 6.087828 1.771894 0.000000 46 H 3.518065 6.435695 6.082406 4.762041 4.411709 47 H 4.911856 6.909048 6.005495 4.906299 4.853281 48 H 3.564000 5.171803 4.573266 4.423884 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670001995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245434666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3653 3514. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000050 0.000001906 0.000001214 2 9 0.000000387 0.000001883 0.000001235 3 9 -0.000001579 -0.000000630 -0.000000733 4 8 -0.000000350 -0.000000197 -0.000000444 5 7 0.000001367 -0.000000456 -0.000000046 6 7 0.000001759 -0.000001239 -0.000000549 7 7 0.000002140 -0.000001400 -0.000000371 8 7 -0.000000450 0.000000492 0.000000135 9 7 -0.000000062 -0.000003050 -0.000001822 10 6 0.000002293 -0.000001611 -0.000000594 11 6 0.000001877 -0.000000694 -0.000000050 12 6 0.000001006 0.000000422 0.000000436 13 6 -0.000000149 0.000000364 0.000000329 14 6 -0.000000598 0.000001375 0.000000658 15 6 -0.000001857 0.000001290 0.000000454 16 6 -0.000000311 0.000001139 0.000000746 17 6 0.000000238 0.000001301 0.000000860 18 6 0.000000050 0.000000419 0.000000285 19 6 -0.000000041 -0.000002609 -0.000001786 20 6 -0.000000098 -0.000000239 -0.000000118 21 6 0.000000481 -0.000000305 -0.000000114 22 6 0.000000389 -0.000000968 -0.000000471 23 6 -0.000000112 -0.000001663 -0.000000980 24 6 -0.000000554 -0.000001721 -0.000001398 25 6 -0.000000521 -0.000001011 -0.000000777 26 6 -0.000000294 0.000000526 0.000000272 27 6 -0.000000886 -0.000000041 -0.000000282 28 6 -0.000001171 0.000000052 -0.000000180 29 6 -0.000000878 0.000000673 0.000000304 30 6 -0.000000302 0.000001337 0.000000652 31 6 -0.000000071 0.000001245 0.000000748 32 1 0.000002347 -0.000002460 -0.000001036 33 1 0.000001808 -0.000000060 0.000000400 34 1 -0.000000432 -0.000000456 -0.000000145 35 1 -0.000000222 0.000001733 0.000001173 36 1 0.000000443 0.000001507 0.000001069 37 1 0.000000987 0.000000187 0.000000327 38 1 0.000000914 -0.000001064 -0.000000492 39 1 -0.000001000 -0.000002283 -0.000001645 40 1 -0.000000994 -0.000001005 -0.000000778 41 1 -0.000001118 -0.000000646 -0.000000606 42 1 -0.000001014 0.000000767 0.000000274 43 1 -0.000000108 0.000001898 0.000001182 44 1 0.000001396 0.000000807 0.000000940 45 1 0.000001204 0.000000278 0.000000365 46 1 -0.000002007 0.000000778 0.000000055 47 1 -0.000002004 0.000001934 0.000000770 48 1 -0.000001954 0.000001493 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000241 RMS 0.000000055 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 125 DE= 6.37D-12 DEPred=-1.97D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00123 0.00181 0.00287 0.00517 Eigenvalues --- 0.00777 0.00910 0.01118 0.01224 0.01450 Eigenvalues --- 0.01579 0.01755 0.01850 0.01939 0.01983 Eigenvalues --- 0.02020 0.02071 0.02113 0.02148 0.02162 Eigenvalues --- 0.02190 0.02212 0.02232 0.02251 0.02314 Eigenvalues --- 0.02351 0.02519 0.02596 0.02741 0.02953 Eigenvalues --- 0.03250 0.03402 0.03745 0.03839 0.04402 Eigenvalues --- 0.04667 0.04990 0.05141 0.05201 0.05474 Eigenvalues --- 0.05684 0.05764 0.06158 0.06394 0.07532 Eigenvalues --- 0.07788 0.07926 0.08643 0.10048 0.10208 Eigenvalues --- 0.11155 0.12617 0.13148 0.13489 0.13973 Eigenvalues --- 0.14478 0.14746 0.15277 0.15556 0.15848 Eigenvalues --- 0.15930 0.15966 0.15999 0.16085 0.17708 Eigenvalues --- 0.17724 0.19004 0.19269 0.19692 0.20459 Eigenvalues --- 0.20842 0.21566 0.21771 0.22076 0.22293 Eigenvalues --- 0.22624 0.23021 0.23401 0.23684 0.24601 Eigenvalues --- 0.24801 0.25016 0.25442 0.26277 0.26876 Eigenvalues --- 0.27566 0.27714 0.29241 0.29488 0.30266 Eigenvalues --- 0.31058 0.32536 0.32662 0.33582 0.34063 Eigenvalues --- 0.34307 0.34466 0.34566 0.34756 0.35092 Eigenvalues --- 0.35166 0.35436 0.35497 0.35541 0.35626 Eigenvalues --- 0.35831 0.35871 0.36027 0.36077 0.36630 Eigenvalues --- 0.36709 0.37219 0.37989 0.39540 0.40216 Eigenvalues --- 0.41591 0.41658 0.42969 0.43771 0.44290 Eigenvalues --- 0.44673 0.45468 0.46216 0.46790 0.47567 Eigenvalues --- 0.47946 0.48375 0.48958 0.49716 0.50076 Eigenvalues --- 0.50759 0.53019 0.53698 0.54563 0.58877 Eigenvalues --- 0.60017 0.64130 1.27439 Eigenvalue 1 is 4.30D-06 Eigenvector: D65 D63 D75 D52 D67 1 0.25113 0.25006 -0.24321 -0.23418 0.22933 D50 D48 D76 D66 D53 1 -0.20953 -0.20639 -0.20358 0.14994 -0.14933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-1.64273156D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30790 0.26162 0.08050 0.22486 0.12511 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.337355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927896 6.677682 2 9 0 -2.006185 10.812519 2.835522 3 9 0 2.413175 9.468318 0.000850 4 8 0 1.073025 8.393390 4.472320 5 7 0 1.116866 11.170569 5.083990 6 7 0 2.152635 10.907526 5.912789 7 7 0 2.697565 12.553279 4.461012 8 7 0 -0.511493 7.358098 6.486377 9 7 0 3.790014 4.281206 11.977998 10 6 0 3.071317 11.761237 5.500747 11 6 0 1.461864 12.147066 4.227212 12 6 0 -0.104900 10.396317 5.145678 13 6 0 -0.064362 9.169084 4.193960 14 6 0 -1.365216 8.319716 4.372526 15 6 0 -1.374022 7.104576 3.433817 16 6 0 -1.499544 7.859483 5.800690 17 6 0 -2.209291 7.235582 8.040793 18 6 0 -0.891021 7.006882 7.765460 19 6 0 2.997889 4.743551 11.268001 20 6 0 0.109589 6.428523 8.681388 21 6 0 -0.108408 6.397933 10.064246 22 6 0 0.832844 5.842974 10.916276 23 6 0 2.017460 5.315504 10.389353 24 6 0 2.251152 5.348237 9.010228 25 6 0 1.300420 5.902027 8.167177 26 6 0 0.063024 9.652209 2.751845 27 6 0 1.188620 9.324934 1.997864 28 6 0 1.314190 9.798908 0.702245 29 6 0 0.354147 10.599528 0.106110 30 6 0 -0.774465 10.932157 0.846912 31 6 0 -0.898447 10.457617 2.141432 32 1 0 4.042952 11.818870 5.970685 33 1 0 0.791099 12.526701 3.469997 34 1 0 0.903502 7.945452 5.320819 35 1 0 -2.219678 8.957457 4.136198 36 1 0 -2.757835 7.021990 8.946005 37 1 0 -1.011536 6.825018 10.485978 38 1 0 0.658265 5.824778 11.985827 39 1 0 3.169754 4.939639 8.604971 40 1 0 1.475136 5.923632 7.098005 41 1 0 1.961686 8.704701 2.431009 42 1 0 0.486807 10.952850 -0.909175 43 1 0 -1.557591 11.555480 0.432306 44 1 0 -0.946564 11.045003 4.901385 45 1 0 -0.209768 10.061727 6.178064 46 1 0 -0.495108 6.482286 3.614979 47 1 0 -2.270851 6.503549 3.600146 48 1 0 -1.365178 7.427029 2.390258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648878 4.244152 4.790148 0.000000 5 N 5.472200 3.864874 5.515106 2.844080 0.000000 6 N 5.994981 5.174397 6.090175 3.092150 1.352375 7 N 7.660887 5.272355 5.430553 4.465863 2.190570 8 N 2.553165 5.243651 7.420835 2.763866 4.376435 9 N 9.348777 12.642739 13.124553 8.979270 10.106256 10 C 7.270105 5.812445 5.994956 4.048855 2.083856 11 C 6.606901 3.968020 5.093410 3.781714 1.344112 12 C 4.096424 3.020749 5.802684 2.419223 1.447751 13 C 4.035563 2.883905 4.879540 1.404576 2.488653 14 C 2.848970 2.997881 5.891271 2.441394 3.846332 15 C 3.717699 3.808730 5.631643 2.954246 5.045779 16 C 1.733180 4.215368 7.178849 2.944102 4.280485 17 C 1.717968 6.319064 9.539024 4.984789 5.940549 18 C 2.539573 6.326986 8.790083 4.077334 5.343986 19 C 8.191498 11.531688 12.231681 7.950328 9.115197 20 C 3.986026 7.607237 9.481487 4.743961 6.036794 21 C 4.704242 8.680125 10.819315 6.053699 7.005876 22 C 6.078561 9.902275 11.609784 6.934470 7.904398 23 C 6.760533 10.171885 11.194796 6.736217 7.952342 24 C 6.292496 9.279563 9.908089 5.590488 7.113474 25 C 4.975474 7.967001 8.980287 4.462126 6.107149 26 C 5.265371 2.373804 3.622844 2.358975 2.975718 27 C 6.429427 3.622342 2.346947 2.646520 3.596622 28 C 7.599840 4.074698 1.344996 4.030770 4.595658 29 C 7.843846 3.614723 2.351662 4.944454 5.068246 30 C 6.924227 2.342225 3.608282 4.796054 4.646159 31 C 5.600339 1.354547 4.065421 3.685210 3.637091 32 H 8.071106 6.887238 6.619683 4.774880 3.125460 33 H 6.764385 3.341523 4.901002 4.262440 2.133118 34 H 4.125936 4.781532 5.735879 0.974340 3.240832 35 H 2.849037 2.275652 6.231004 3.357536 4.114450 36 H 2.453816 7.229875 10.617894 6.047321 6.865798 37 H 4.432298 8.684409 11.342557 6.555095 7.252268 38 H 6.777206 10.756623 12.648904 7.951263 8.742034 39 H 7.114945 9.724588 9.752551 5.779574 7.445546 40 H 4.914988 7.361357 7.988387 3.627068 5.631605 41 H 6.571575 4.511156 2.587011 2.248018 3.719211 42 H 8.878013 4.500828 2.596705 5.987902 6.030124 43 H 7.363708 2.555127 4.506594 5.765472 5.379501 44 H 4.130264 2.333375 6.147278 3.360638 2.075296 45 H 3.542412 3.868254 6.737205 2.708961 2.046091 46 H 4.208195 4.652077 5.516922 2.616561 5.170730 47 H 3.467182 4.384281 6.609455 3.938743 5.954788 48 H 4.613280 3.474290 4.914477 3.348682 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474933 6.433511 0.000000 9 N 9.131040 11.230571 7.624180 0.000000 10 C 1.320067 1.359437 5.761565 9.920795 0.000000 11 C 2.203360 1.321600 5.650857 11.285687 2.088324 12 C 2.438496 3.602091 3.345679 9.962206 3.475261 13 C 3.300247 4.376338 2.955465 9.966886 4.273106 14 C 4.630815 5.868311 2.474251 10.036392 5.727109 15 C 5.748482 6.879048 3.182193 10.375053 6.761489 16 C 4.758313 6.437560 1.302996 8.884966 6.017177 17 C 6.085883 8.072791 2.305154 7.760256 7.403932 18 C 5.283110 7.386463 1.379655 6.861987 6.590367 19 C 8.208979 10.364224 6.481940 1.159880 9.083751 20 C 5.648065 7.875393 2.463315 5.387406 6.879400 21 C 6.533249 8.783962 3.726330 4.831219 7.726655 22 C 7.240609 9.496094 4.871021 3.508736 8.328538 23 C 7.164399 9.380466 5.079470 2.595287 8.158220 24 C 6.364710 8.532718 4.247537 3.509175 7.356338 25 C 5.555497 7.741241 2.868494 4.831925 6.676546 26 C 3.991724 4.275309 4.420379 11.307521 4.588495 27 C 4.331346 4.332000 5.187059 11.480833 4.663723 28 C 5.392753 4.860927 6.538108 12.795208 5.473925 29 C 6.086620 5.317323 7.208607 13.880494 6.150991 30 C 5.850780 5.267328 6.681813 13.746661 6.093898 31 C 4.871822 4.764824 5.351196 12.525484 5.361292 32 H 2.099332 2.151403 6.395889 9.642001 1.080850 33 H 3.231524 2.148821 6.124521 12.221611 3.147901 34 H 3.268737 5.018963 1.925026 8.128756 4.392267 35 H 5.106483 6.100387 3.316503 10.930579 6.141483 36 H 6.957766 8.970603 3.347953 7.718757 8.264943 37 H 6.898761 9.103330 4.065836 5.634890 8.117171 38 H 8.059111 10.298267 5.827808 3.491494 9.117052 39 H 6.625560 8.681179 4.887634 3.492215 7.495338 40 H 5.167489 7.238804 2.525565 5.645401 6.259126 41 H 4.124523 4.412933 4.937203 10.679658 4.471799 42 H 7.022552 6.023930 8.283299 14.882918 6.958469 43 H 6.649911 5.944109 7.440707 14.656567 6.867184 44 H 3.262955 3.968438 4.036676 10.874860 4.124996 45 H 2.523231 4.196270 2.737828 9.113283 3.756676 46 H 5.645637 6.911286 3.002039 9.651275 6.644007 47 H 6.656618 7.875626 3.486535 10.576450 7.732680 48 H 6.074298 6.860929 4.184701 11.331238 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443266 2.968097 2.521187 1.506490 2.487514 17 C 7.221042 4.774976 4.810122 3.917141 4.683915 18 C 6.669090 4.355401 4.256066 3.668842 4.359584 19 C 10.331705 8.891789 8.888463 8.909165 9.276987 20 C 7.373606 5.318894 5.260982 4.931323 5.495011 21 C 8.342017 6.338722 6.491646 6.137466 6.787025 22 C 9.213079 7.410270 7.553642 7.333920 7.902474 23 C 9.216882 7.603631 7.587289 7.527947 7.942444 24 C 8.350108 6.780033 6.569392 6.589089 6.879170 25 C 7.385790 5.594911 5.321911 5.229743 5.568075 26 C 3.218350 2.512436 1.526215 2.538112 3.003434 27 C 3.606811 3.567883 2.533198 3.629264 3.682266 28 C 4.238048 4.702639 3.806463 4.778931 4.684804 29 C 4.539317 5.064510 4.351074 5.133815 5.125904 30 C 4.231264 4.383472 3.849078 4.427616 4.658532 31 C 3.574323 3.107888 2.562984 3.125104 3.624819 32 H 3.132000 4.461947 5.200783 6.636751 7.616027 33 H 1.080474 2.854690 3.539708 4.812793 5.838535 34 H 4.377363 2.655991 1.924538 2.487250 3.074893 35 H 4.871924 2.749846 2.166452 1.092095 2.154447 36 H 8.144893 5.732943 5.869135 4.953806 5.683835 37 H 8.579863 6.488064 6.780949 6.303452 7.067003 38 H 10.040578 8.262508 8.509980 8.263265 8.882846 39 H 8.603991 7.243301 6.914096 7.064309 7.216210 40 H 6.853668 5.129621 4.619144 4.608368 4.789427 41 H 3.914849 3.808119 2.725531 3.871173 3.833142 42 H 5.362776 6.109099 5.433930 6.185446 6.093724 43 H 4.885529 5.066541 4.698368 5.102206 5.371527 44 H 2.733053 1.090353 2.190389 2.807517 4.226516 45 H 3.308900 1.090306 2.180509 2.762178 4.198942 46 H 6.024475 4.220774 2.782021 2.169588 1.092042 47 H 6.795268 4.715258 3.510882 2.171454 1.092338 48 H 5.800459 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613608 5.702112 0.000000 20 C 3.596578 2.537501 1.474667 4.227526 0.000000 21 C 4.716916 3.034752 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316405 5.202677 4.266712 1.435407 2.792119 24 C 5.538521 4.939375 3.764811 2.453732 2.421042 25 C 4.155922 3.756649 2.486864 3.720024 1.399889 26 C 3.866645 6.243114 5.748417 10.258327 6.749355 27 C 4.882137 7.240731 6.554650 10.497522 7.363626 28 C 6.137801 8.534626 7.908690 11.833287 8.745128 29 C 6.585762 8.991471 8.551211 12.879040 9.538998 30 C 5.874264 8.214336 7.955355 12.693644 9.079828 31 C 4.527890 6.848524 6.598282 11.451037 7.747306 32 H 6.813582 8.023865 7.121835 8.900217 7.202436 33 H 5.697552 7.608578 7.193673 11.236380 8.050517 34 H 2.451998 4.194240 3.174507 7.071605 3.771577 35 H 2.120065 4.267414 4.329160 9.789925 5.699100 36 H 3.489656 1.079783 2.208826 6.611453 2.940127 37 H 4.822882 2.753563 2.729252 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179953 5.875694 4.633375 2.675765 3.404001 40 H 3.778792 4.023066 2.686564 4.593499 2.150984 41 H 4.904004 7.143181 6.283065 9.739449 6.904961 42 H 7.650934 10.059272 9.629038 13.897646 10.610877 43 H 6.517922 8.773557 8.655011 13.585546 9.854568 44 H 3.355901 5.095297 4.951003 9.787789 6.059353 45 H 2.579886 3.931278 3.509417 8.029914 4.423662 46 H 2.771803 4.805591 4.202195 8.590283 5.102650 47 H 2.697381 4.501001 4.416687 9.468538 5.611697 48 H 3.440365 5.716443 5.412407 10.249474 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005679 9.042169 8.997686 7.904394 6.702300 27 C 8.678487 9.580642 9.337001 8.131196 7.056147 28 C 10.061683 10.963919 10.697455 9.471481 8.420871 29 C 10.818125 11.820053 11.680437 10.509901 9.377780 30 C 10.293787 11.396285 11.419274 10.342836 9.121054 31 C 8.937347 10.064302 10.147514 9.121738 7.867529 32 H 7.961004 8.394939 8.119176 7.370107 6.881503 33 H 9.047377 10.006050 10.068904 9.184567 8.136905 34 H 5.091058 5.977838 5.817866 4.708867 3.526313 35 H 6.793407 8.061474 8.385649 7.534651 6.162430 36 H 2.942681 4.262044 5.272456 5.281622 4.281393 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238494 9.025715 8.650145 7.391602 6.418402 42 H 11.896113 12.886887 12.719249 11.529058 10.418874 43 H 11.021555 12.176228 12.282551 11.252428 9.997899 44 H 6.996634 8.149006 8.469379 7.717585 6.493422 45 H 5.341916 6.429275 6.724740 6.024473 4.851839 46 H 6.461400 7.448564 7.318915 6.159279 4.927791 47 H 6.817030 7.974650 8.117536 7.145086 5.828686 48 H 7.844016 8.946145 8.937913 7.824527 6.542464 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384938 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558343 5.490923 6.267603 7.034722 7.088498 33 H 3.050990 3.546338 3.921087 3.901366 3.445886 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758594 4.040298 4.998829 5.055945 4.099693 36 H 7.296775 8.315932 9.604803 10.031299 9.209695 37 H 8.304487 9.118023 10.486870 11.128957 10.480285 38 H 10.013489 10.596781 11.980950 12.806967 12.337482 39 H 8.131369 8.173712 9.460903 10.592102 10.566675 40 H 5.897920 6.136969 7.479934 8.485707 8.319988 41 H 2.146072 1.081635 2.145964 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993505 4.929152 4.988483 4.059692 45 H 3.461372 4.469052 5.690001 6.121752 5.431179 46 H 3.332405 3.678403 4.770488 5.475863 5.248008 47 H 4.010069 4.742939 5.666546 5.989654 5.425131 48 H 2.668695 3.205917 3.956541 4.270617 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397938 0.000000 33 H 2.983413 4.162813 0.000000 34 H 4.434692 5.028104 4.942269 0.000000 35 H 2.824043 7.125557 4.716789 3.490235 0.000000 36 H 7.846214 8.838173 8.537181 5.234515 5.212475 37 H 9.101649 8.418686 9.218605 5.621531 6.806366 38 H 10.990844 9.141509 10.837564 6.998552 8.928209 39 H 9.422085 7.417935 9.465172 4.995645 8.072099 40 H 7.124503 6.528274 7.565109 2.751893 5.623883 41 H 3.367036 5.153544 4.130067 3.169735 4.522761 42 H 3.386796 7.792858 4.663340 6.930433 6.063204 43 H 2.135623 7.880932 3.960704 6.556435 4.572406 44 H 2.822176 5.161157 2.695139 3.633990 2.562065 45 H 4.114049 4.606103 3.796243 2.540247 3.070564 46 H 4.258788 7.390701 6.181448 2.647046 3.061419 47 H 4.432381 8.586979 6.758021 3.887972 2.512298 48 H 3.076397 7.832981 5.641101 3.742173 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726899 2.457287 0.000000 39 H 6.291964 4.957422 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789527 10.064165 7.331639 5.454534 42 H 11.095222 12.212024 13.878314 11.570475 9.507091 43 H 9.719886 11.124377 13.085672 11.528642 9.238327 44 H 5.985340 7.000012 8.945141 8.242335 6.076036 45 H 4.836750 5.447682 7.241225 6.599002 4.561691 46 H 5.816447 6.898897 8.475475 6.380516 4.040474 47 H 5.392972 7.007418 8.908428 7.556076 5.157882 48 H 6.714266 8.125771 9.936622 8.085504 5.700041 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476348 5.985453 4.539450 0.000000 45 H 4.538408 7.176926 6.087828 1.771894 0.000000 46 H 3.518061 6.435687 6.082398 4.762041 4.411713 47 H 4.911856 6.909048 6.005494 4.906299 4.853283 48 H 3.564005 5.171801 4.573260 4.423882 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669023436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244456081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3285 3000. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 0.000001836 0.000001209 2 9 0.000000285 0.000001860 0.000001378 3 9 -0.000001677 -0.000000571 -0.000000697 4 8 -0.000000520 -0.000000265 -0.000000306 5 7 0.000001357 -0.000000605 -0.000000022 6 7 0.000001768 -0.000001260 -0.000000427 7 7 0.000002062 -0.000001461 -0.000000309 8 7 -0.000000361 0.000000323 0.000000115 9 7 -0.000000189 -0.000003167 -0.000002232 10 6 0.000002300 -0.000001557 -0.000000672 11 6 0.000001897 -0.000000472 -0.000000065 12 6 0.000001145 0.000000316 0.000000383 13 6 -0.000000084 0.000000277 0.000000381 14 6 -0.000000469 0.000001394 0.000000644 15 6 -0.000001810 0.000001281 0.000000420 16 6 -0.000000248 0.000001181 0.000000709 17 6 0.000000260 0.000001289 0.000000985 18 6 0.000000026 0.000000580 0.000000372 19 6 0.000000183 -0.000002450 -0.000001166 20 6 -0.000000027 -0.000000359 -0.000000296 21 6 0.000000515 -0.000000329 -0.000000054 22 6 0.000000244 -0.000000986 -0.000000494 23 6 -0.000000091 -0.000001750 -0.000001223 24 6 -0.000000600 -0.000001683 -0.000001400 25 6 -0.000000745 -0.000000932 -0.000000708 26 6 -0.000000286 0.000000569 0.000000284 27 6 -0.000000914 -0.000000150 -0.000000218 28 6 -0.000001187 0.000000137 -0.000000451 29 6 -0.000000743 0.000000629 0.000000377 30 6 -0.000000312 0.000001336 0.000000741 31 6 0.000000003 0.000001269 0.000000578 32 1 0.000002315 -0.000002444 -0.000001027 33 1 0.000001724 -0.000000030 0.000000369 34 1 -0.000000440 -0.000000405 -0.000000299 35 1 -0.000000268 0.000001849 0.000001082 36 1 0.000000435 0.000001558 0.000001043 37 1 0.000000960 0.000000207 0.000000333 38 1 0.000000930 -0.000001117 -0.000000481 39 1 -0.000000963 -0.000002233 -0.000001613 40 1 -0.000000960 -0.000000918 -0.000000808 41 1 -0.000001139 -0.000000662 -0.000000620 42 1 -0.000001032 0.000000742 0.000000294 43 1 -0.000000085 0.000001912 0.000001182 44 1 0.000001448 0.000000949 0.000000861 45 1 0.000001219 0.000000123 0.000000398 46 1 -0.000002039 0.000000789 0.000000136 47 1 -0.000002039 0.000001921 0.000000758 48 1 -0.000001942 0.000001477 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000416 RMS 0.000000079 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= 1.20D-10 DEPred=-2.34D-12 R=-5.12D+01 Trust test=-5.12D+01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00002 0.00006 0.00173 0.00353 0.00489 Eigenvalues --- 0.00658 0.00823 0.01126 0.01256 0.01319 Eigenvalues --- 0.01543 0.01753 0.01830 0.01844 0.01919 Eigenvalues --- 0.02034 0.02068 0.02092 0.02133 0.02168 Eigenvalues --- 0.02175 0.02200 0.02219 0.02254 0.02274 Eigenvalues --- 0.02293 0.02497 0.02770 0.02784 0.03165 Eigenvalues --- 0.03287 0.03360 0.03746 0.03996 0.04129 Eigenvalues --- 0.04556 0.04911 0.05099 0.05202 0.05278 Eigenvalues --- 0.05552 0.05600 0.06364 0.06839 0.07633 Eigenvalues --- 0.07854 0.08147 0.08492 0.09117 0.10870 Eigenvalues --- 0.11416 0.12306 0.13068 0.13246 0.14101 Eigenvalues --- 0.14215 0.14463 0.15215 0.15573 0.15653 Eigenvalues --- 0.15885 0.15916 0.15966 0.16076 0.17343 Eigenvalues --- 0.18006 0.18703 0.19378 0.19710 0.19827 Eigenvalues --- 0.21160 0.21774 0.21926 0.22127 0.22473 Eigenvalues --- 0.22655 0.23004 0.23416 0.23671 0.24310 Eigenvalues --- 0.24713 0.25173 0.25398 0.26997 0.27157 Eigenvalues --- 0.27603 0.28332 0.28751 0.29436 0.30357 Eigenvalues --- 0.31244 0.31601 0.32876 0.34016 0.34105 Eigenvalues --- 0.34272 0.34380 0.34530 0.34697 0.34971 Eigenvalues --- 0.35094 0.35312 0.35449 0.35516 0.35524 Eigenvalues --- 0.35632 0.35945 0.36169 0.36332 0.36393 Eigenvalues --- 0.37121 0.37474 0.38015 0.39024 0.40053 Eigenvalues --- 0.40924 0.41590 0.42527 0.43722 0.44633 Eigenvalues --- 0.44926 0.45168 0.46144 0.47029 0.47467 Eigenvalues --- 0.48118 0.48381 0.48696 0.49030 0.50299 Eigenvalues --- 0.51467 0.53240 0.53592 0.54544 0.57981 Eigenvalues --- 0.59980 0.64939 1.26370 Eigenvalue 1 is 1.77D-05 Eigenvector: D63 D65 D67 D52 D64 1 0.28862 0.27414 0.27360 -0.23644 0.20964 D66 D68 D48 D13 D50 1 0.19516 0.19461 -0.18483 0.18305 -0.17644 Eigenvalue 2 is 5.62D-05 Eigenvector: D7 D5 D6 D94 D91 1 0.24745 0.24154 0.23628 -0.22069 0.19953 D89 D59 D56 D84 D57 1 0.18181 0.17219 0.17216 0.16528 0.16184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-3.13731295D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15611 0.29647 0.22618 0.02053 0.30071 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.862094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927896 6.677682 2 9 0 -2.006189 10.812524 2.835522 3 9 0 2.413168 9.468329 0.000841 4 8 0 1.073025 8.393386 4.472310 5 7 0 1.116873 11.170556 5.083987 6 7 0 2.152643 10.907514 5.912787 7 7 0 2.697572 12.553272 4.461010 8 7 0 -0.511488 7.358098 6.486379 9 7 0 3.790012 4.281239 11.978019 10 6 0 3.071323 11.761230 5.500745 11 6 0 1.461870 12.147058 4.227214 12 6 0 -0.104894 10.396310 5.145676 13 6 0 -0.064362 9.169081 4.193955 14 6 0 -1.365215 8.319715 4.372524 15 6 0 -1.374022 7.104576 3.433811 16 6 0 -1.499539 7.859480 5.800689 17 6 0 -2.209285 7.235582 8.040793 18 6 0 -0.891014 7.006885 7.765463 19 6 0 2.997885 4.743570 11.268017 20 6 0 0.109593 6.428526 8.681391 21 6 0 -0.108411 6.397931 10.064247 22 6 0 0.832836 5.842970 10.916279 23 6 0 2.017457 5.315505 10.389361 24 6 0 2.251153 5.348235 9.010236 25 6 0 1.300421 5.902025 8.167182 26 6 0 0.063022 9.652210 2.751841 27 6 0 1.188614 9.324935 1.997856 28 6 0 1.314180 9.798914 0.702236 29 6 0 0.354139 10.599536 0.106106 30 6 0 -0.774471 10.932166 0.846911 31 6 0 -0.898452 10.457621 2.141429 32 1 0 4.042953 11.818869 5.970690 33 1 0 0.791097 12.526696 3.470004 34 1 0 0.903512 7.945464 5.320818 35 1 0 -2.219680 8.957455 4.136202 36 1 0 -2.757828 7.021989 8.946005 37 1 0 -1.011542 6.825010 10.485977 38 1 0 0.658252 5.824764 11.985829 39 1 0 3.169754 4.939631 8.604981 40 1 0 1.475137 5.923620 7.098010 41 1 0 1.961680 8.704701 2.431000 42 1 0 0.486800 10.952868 -0.909174 43 1 0 -1.557593 11.555499 0.432311 44 1 0 -0.946553 11.045002 4.901392 45 1 0 -0.209765 10.061701 6.178054 46 1 0 -0.495097 6.482295 3.614963 47 1 0 -2.270842 6.503536 3.600148 48 1 0 -1.365195 7.427032 2.390254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904781 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648878 4.244157 4.790148 0.000000 5 N 5.472195 3.864881 5.515100 2.844073 0.000000 6 N 5.994978 5.174405 6.090176 3.092150 1.352376 7 N 7.660886 5.272360 5.430549 4.465863 2.190573 8 N 2.553165 5.243658 7.420841 2.763870 4.376425 9 N 9.348771 12.642741 13.124572 8.979278 10.106237 10 C 7.270102 5.812450 5.994957 4.048857 2.083856 11 C 6.606896 3.968025 5.093406 3.781710 1.344113 12 C 4.096421 3.020756 5.802681 2.419219 1.447750 13 C 4.035561 2.883910 4.879540 1.404576 2.488650 14 C 2.848969 2.997886 5.891273 2.441393 3.846328 15 C 3.717702 3.808736 5.631644 2.954243 5.045774 16 C 1.733180 4.215374 7.178851 2.944102 4.280479 17 C 1.717968 6.319068 9.539028 4.984791 5.940543 18 C 2.539573 6.326992 8.790090 4.077339 5.343977 19 C 8.191492 11.531692 12.231700 7.950338 9.115184 20 C 3.986025 7.607244 9.481498 4.743969 6.036786 21 C 4.704239 8.680131 10.819328 6.053709 7.005874 22 C 6.078556 9.902282 11.609801 6.934483 7.904397 23 C 6.760530 10.171894 11.194815 6.736230 7.952337 24 C 6.292496 9.279575 9.908109 5.590501 7.113469 25 C 4.975473 7.967012 8.980304 4.462137 6.107144 26 C 5.265370 2.373808 3.622844 2.358974 2.975716 27 C 6.429426 3.622343 2.346948 2.646519 3.596619 28 C 7.599840 4.074698 1.344996 4.030772 4.595658 29 C 7.843846 3.614723 2.351661 4.944454 5.068247 30 C 6.924229 2.342225 3.608281 4.796057 4.646163 31 C 5.600340 1.354549 4.065420 3.685213 3.637096 32 H 8.071101 6.887244 6.619693 4.774887 3.125459 33 H 6.764375 3.341521 4.901002 4.262436 2.133117 34 H 4.125941 4.781537 5.735881 0.974338 3.240807 35 H 2.849031 2.275660 6.231010 3.357537 4.114451 36 H 2.453815 7.229877 10.617897 6.047323 6.865793 37 H 4.432294 8.684415 11.342568 6.555106 7.252270 38 H 6.777202 10.756632 12.648922 7.951278 8.742039 39 H 7.114946 9.724604 9.752577 5.779590 7.445546 40 H 4.914989 7.361374 7.988408 3.627084 5.631606 41 H 6.571572 4.511157 2.587015 2.248014 3.719204 42 H 8.878014 4.500826 2.596705 5.987902 6.030121 43 H 7.363713 2.555126 4.506593 5.765475 5.379502 44 H 4.130264 2.333387 6.147278 3.360636 2.075291 45 H 3.542396 3.868255 6.737198 2.708946 2.046097 46 H 4.208207 4.652076 5.516909 2.616547 5.170713 47 H 3.467187 4.384299 6.609459 3.938737 5.954786 48 H 4.613276 3.474291 4.914490 3.348688 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.474925 6.433507 0.000000 9 N 9.131020 11.230555 7.624177 0.000000 10 C 1.320069 1.359437 5.761560 9.920779 0.000000 11 C 2.203360 1.321601 5.650850 11.285669 2.088320 12 C 2.438497 3.602092 3.345673 9.962193 3.475260 13 C 3.300249 4.376339 2.955467 9.966887 4.273108 14 C 4.630815 5.868311 2.474255 10.036394 5.727109 15 C 5.748481 6.879048 3.182202 10.375065 6.761489 16 C 4.758310 6.437559 1.302996 8.884963 6.017175 17 C 6.085878 8.072789 2.305153 7.760248 7.403928 18 C 5.283102 7.386459 1.379655 6.861981 6.590361 19 C 8.208965 10.364216 6.481937 1.159879 9.083742 20 C 5.648058 7.875390 2.463316 5.387400 6.879396 21 C 6.533247 8.783964 3.726330 4.831212 7.726657 22 C 7.240610 9.496099 4.871020 3.508729 8.328544 23 C 7.164394 9.380467 5.079470 2.595283 8.158221 24 C 6.364705 8.532719 4.247539 3.509174 7.356338 25 C 5.555492 7.741242 2.868495 4.831924 6.676545 26 C 3.991727 4.275310 4.420383 11.307526 4.588498 27 C 4.331350 4.332002 5.187064 11.480844 4.663728 28 C 5.392760 4.860930 6.538115 12.795224 5.473931 29 C 6.086626 5.317325 7.208613 13.880505 6.150996 30 C 5.850787 5.267332 6.681820 13.746669 6.093903 31 C 4.871830 4.764829 5.351203 12.525490 5.361298 32 H 2.099331 2.151402 6.395884 9.641983 1.080850 33 H 3.231524 2.148824 6.124512 12.221595 3.147900 34 H 3.268714 5.018945 1.925034 8.128761 4.392248 35 H 5.106486 6.100391 3.316503 10.930576 6.141485 36 H 6.957761 8.970600 3.347951 7.718745 8.264939 37 H 6.898765 9.103336 4.065836 5.634881 8.117178 38 H 8.059118 10.298279 5.827809 3.491482 9.117064 39 H 6.625560 8.681185 4.887637 3.492218 7.495344 40 H 5.167491 7.238812 2.525569 5.645401 6.259133 41 H 4.124524 4.412933 4.937205 10.679671 4.471802 42 H 7.022553 6.023926 8.283306 14.882929 6.958467 43 H 6.649914 5.944106 7.440715 14.656572 6.867183 44 H 3.262950 3.968433 4.036673 10.874842 4.124989 45 H 2.523240 4.196281 2.737803 9.113262 3.756685 46 H 5.645625 6.911272 3.002054 9.651296 6.643995 47 H 6.656617 7.875628 3.486536 10.576450 7.732680 48 H 6.074305 6.860936 4.184711 11.331258 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346466 1.553545 0.000000 14 C 4.760471 2.549200 1.563818 0.000000 15 C 5.839384 3.921311 2.560315 1.535520 0.000000 16 C 5.443262 2.968094 2.521186 1.506491 2.487518 17 C 7.221036 4.774973 4.810122 3.917142 4.683920 18 C 6.669082 4.355396 4.256068 3.668845 4.359593 19 C 10.331693 8.891780 8.888467 8.909168 9.276998 20 C 7.373599 5.318890 5.260987 4.931328 5.495020 21 C 8.342015 6.338722 6.491652 6.137469 6.787032 22 C 9.213079 7.410271 7.553650 7.333924 7.902481 23 C 9.216879 7.603629 7.587296 7.527953 7.942454 24 C 8.350105 6.780032 6.569401 6.589096 6.879181 25 C 7.385787 5.594909 5.321919 5.229749 5.568085 26 C 3.218349 2.512434 1.526216 2.538113 3.003434 27 C 3.606811 3.567881 2.533198 3.629264 3.682263 28 C 4.238049 4.702638 3.806465 4.778933 4.684804 29 C 4.539319 5.064511 4.351075 5.133817 5.125905 30 C 4.231269 4.383475 3.849082 4.427621 4.658536 31 C 3.574328 3.107892 2.562988 3.125107 3.624821 32 H 3.131997 4.461946 5.200788 6.636753 7.616031 33 H 1.080476 2.854685 3.539703 4.812787 5.838531 34 H 4.377342 2.655974 1.924536 2.487257 3.074907 35 H 4.871926 2.749847 2.166453 1.092095 2.154450 36 H 8.144887 5.732940 5.869134 4.953806 5.683839 37 H 8.579865 6.488066 6.780955 6.303454 7.067007 38 H 10.040584 8.262513 8.509989 8.263269 8.882852 39 H 8.603995 7.243304 6.914109 7.064319 7.216223 40 H 6.853673 5.129626 4.619157 4.608378 4.789438 41 H 3.914846 3.808114 2.725529 3.871170 3.833136 42 H 5.362773 6.109097 5.433931 6.185450 6.093729 43 H 4.885528 5.066543 4.698372 5.102213 5.371537 44 H 2.733047 1.090351 2.190389 2.807520 4.226521 45 H 3.308906 1.090306 2.180495 2.762159 4.198923 46 H 6.024459 4.220764 2.782011 2.169588 1.092043 47 H 6.795270 4.715259 3.510882 2.171458 1.092338 48 H 5.800463 4.242325 2.824932 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226558 1.365996 0.000000 19 C 7.734816 6.613600 5.702106 0.000000 20 C 3.596579 2.537499 1.474665 4.227521 0.000000 21 C 4.716916 3.034748 2.503538 3.719549 1.400269 22 C 5.972902 4.411609 3.775447 2.453534 2.420885 23 C 6.316405 5.202673 4.266709 1.435404 2.792117 24 C 5.538523 4.939373 3.764810 2.453732 2.421042 25 C 4.155923 3.756645 2.486862 3.720024 1.399888 26 C 3.866646 6.243115 5.748420 10.258334 6.749361 27 C 4.882137 7.240732 6.554655 10.497535 7.363634 28 C 6.137804 8.534629 7.908697 11.833304 8.745139 29 C 6.585765 8.991473 8.551216 12.879051 9.539006 30 C 5.874269 8.214339 7.955362 12.693653 9.079836 31 C 4.527894 6.848527 6.598287 11.451044 7.747314 32 H 6.813580 8.023859 7.121828 8.900207 7.202431 33 H 5.697545 7.608567 7.193663 11.236368 8.050508 34 H 2.452004 4.194246 3.174515 7.071612 3.771586 35 H 2.120063 4.267409 4.329158 9.789922 5.699100 36 H 3.489655 1.079783 2.208823 6.611442 2.940123 37 H 4.822882 2.753558 2.729249 4.584700 2.161174 38 H 6.859453 5.077055 4.648562 2.675465 3.403655 39 H 6.179957 5.875692 4.633375 2.675769 3.404002 40 H 3.778795 4.023065 2.686565 4.593499 2.150985 41 H 4.904002 7.143181 6.283067 9.739462 6.904968 42 H 7.650938 10.059274 9.629044 13.897658 10.610886 43 H 6.517929 8.773561 8.655018 13.585553 9.854577 44 H 3.355902 5.095293 4.950998 9.787775 6.059348 45 H 2.579864 3.931262 3.509397 8.029897 4.423646 46 H 2.771811 4.805606 4.202213 8.590303 5.102669 47 H 2.697383 4.501001 4.416688 9.468536 5.611696 48 H 3.440367 5.716444 5.412416 10.249493 6.538380 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407625 1.399710 0.000000 24 C 2.789327 2.426806 1.399168 0.000000 25 C 2.414454 2.789204 2.407535 1.386115 0.000000 26 C 8.005686 9.042178 8.997696 7.904405 6.702310 27 C 8.678496 9.580654 9.337015 8.131211 7.056160 28 C 10.061695 10.963935 10.697473 9.471500 8.420887 29 C 10.818134 11.820064 11.680451 10.509916 9.377793 30 C 10.293795 11.396295 11.419286 10.342851 9.121067 31 C 8.937354 10.064312 10.147525 9.121751 7.867541 32 H 7.961005 8.394943 8.119176 7.370107 6.881504 33 H 9.047371 10.006046 10.068899 9.184565 8.136901 34 H 5.091068 5.977848 5.817876 4.708879 3.526325 35 H 6.793404 8.061471 8.385649 7.534655 6.162432 36 H 2.942673 4.262035 5.272448 5.281616 4.281387 37 H 1.084388 2.133376 3.385672 3.873481 3.402041 38 H 2.146804 1.083858 2.157659 3.408602 3.873037 39 H 3.873301 3.408710 2.157100 1.083982 2.147621 40 H 3.395757 3.872756 3.390709 2.142400 1.083569 41 H 8.238502 9.025727 8.650159 7.391616 6.418413 42 H 11.896121 12.886898 12.719263 11.529074 10.418888 43 H 11.021562 12.176236 12.282562 11.252442 9.997912 44 H 6.996630 8.149002 8.469374 7.717582 6.493419 45 H 5.341908 6.429268 6.724730 6.024461 4.851824 46 H 6.461417 7.448581 7.318933 6.159298 4.927808 47 H 6.817026 7.974644 8.117533 7.145083 5.828682 48 H 7.844025 8.946156 8.937929 7.824546 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385299 0.000000 29 C 2.825259 2.428924 1.384935 0.000000 30 C 2.443039 2.785959 2.380684 1.390394 0.000000 31 C 1.394891 2.378957 2.720462 2.394089 1.384320 32 H 5.558350 5.490935 6.267617 7.034733 7.088507 33 H 3.050987 3.546338 3.921091 3.901370 3.445889 34 H 3.196725 3.609196 4.993518 5.877000 5.634879 35 H 2.758599 4.040301 4.998835 5.055952 4.099701 36 H 7.296775 8.315933 9.604805 10.031301 9.209697 37 H 8.304493 9.118032 10.486881 11.128964 10.480292 38 H 10.013500 10.596796 11.980967 12.806980 12.337494 39 H 8.131386 8.173733 9.460928 10.592123 10.566695 40 H 5.897935 6.136987 7.479955 8.485726 8.320006 41 H 2.146070 1.081636 2.145969 3.402899 3.867488 42 H 3.908239 3.404928 2.147745 1.083160 2.162191 43 H 3.410149 3.868850 3.377208 2.162174 1.083382 44 H 2.753122 3.993506 4.929154 4.988487 4.059700 45 H 3.461363 4.469043 5.689996 6.121749 5.431178 46 H 3.332392 3.678385 4.770474 5.475851 5.248001 47 H 4.010074 4.742938 5.666550 5.989663 5.425145 48 H 2.668701 3.205925 3.956549 4.270623 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397947 0.000000 33 H 2.983415 4.162814 0.000000 34 H 4.434695 5.028089 4.942250 0.000000 35 H 2.824051 7.125560 4.716787 3.490239 0.000000 36 H 7.846216 8.838166 8.537169 5.234520 5.212469 37 H 9.101655 8.418691 9.218601 5.621540 6.806361 38 H 10.990856 9.141520 10.837565 6.998564 8.928207 39 H 9.422103 7.417943 9.465176 4.995659 8.072106 40 H 7.124520 6.528283 7.565114 2.751912 5.623890 41 H 3.367037 5.153556 4.130066 3.169733 4.522762 42 H 3.386794 7.792863 4.663339 6.930435 6.063211 43 H 2.135623 7.880934 3.960701 6.556439 4.572417 44 H 2.822185 5.161147 2.695128 3.633978 2.562073 45 H 4.114048 4.606110 3.796243 2.540216 3.070550 46 H 4.258780 7.390694 6.181431 2.647057 3.061420 47 H 4.432392 8.586981 6.758023 3.887980 2.512308 48 H 3.076399 7.832996 5.641102 3.742193 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726890 2.457288 0.000000 39 H 6.291958 4.957422 4.303630 0.000000 40 H 4.747578 4.298185 4.956596 2.472028 0.000000 41 H 8.218915 8.789535 10.064179 7.331659 5.454549 42 H 11.095223 12.212031 13.878326 11.570497 9.507110 43 H 9.719890 11.124383 13.085682 11.528662 9.238347 44 H 5.985336 7.000010 8.945140 8.242337 6.076040 45 H 4.836737 5.447679 7.241225 6.598994 4.561680 46 H 5.816462 6.898913 8.475491 6.380535 4.040489 47 H 5.392971 7.007412 8.908422 7.556073 5.157878 48 H 6.714265 8.125776 9.936632 8.085527 5.700061 41 42 43 44 45 41 H 0.000000 42 H 4.287924 0.000000 43 H 4.950464 2.518390 0.000000 44 H 4.476345 5.985455 4.539456 0.000000 45 H 4.538396 7.176920 6.087827 1.771893 0.000000 46 H 3.518040 6.435679 6.082398 4.762038 4.411688 47 H 4.911850 6.909061 6.005517 4.906311 4.853265 48 H 3.564014 5.171811 4.573270 4.423888 4.756462 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774686 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729697 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665911301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241343969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000001 -0.000005 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 0.000001457 0.000001267 2 9 0.000001377 0.000001322 0.000001088 3 9 -0.000002007 -0.000000694 -0.000000823 4 8 -0.000000206 0.000000433 -0.000001175 5 7 0.000002715 0.000000680 0.000000870 6 7 0.000002585 0.000000433 -0.000001835 7 7 0.000000465 -0.000002199 0.000000744 8 7 -0.000000351 0.000000676 -0.000000596 9 7 0.000001313 -0.000003920 -0.000000649 10 6 0.000002649 -0.000003016 0.000001045 11 6 0.000000025 -0.000000544 -0.000001546 12 6 0.000000986 -0.000000293 0.000000431 13 6 0.000000104 0.000000635 -0.000001495 14 6 -0.000000868 0.000000004 0.000000921 15 6 -0.000001643 0.000001580 0.000001260 16 6 0.000000395 0.000001032 0.000001294 17 6 0.000000100 0.000001781 0.000000911 18 6 -0.000000581 0.000000577 -0.000001083 19 6 0.000000103 -0.000003143 -0.000002096 20 6 -0.000000446 -0.000000578 -0.000000354 21 6 0.000000061 -0.000000501 -0.000000381 22 6 0.000001254 -0.000001214 -0.000000422 23 6 -0.000000843 -0.000000685 -0.000003038 24 6 -0.000001378 -0.000001857 -0.000000461 25 6 0.000000596 -0.000001754 -0.000000408 26 6 -0.000002065 0.000000906 -0.000001086 27 6 -0.000000743 0.000000371 -0.000001384 28 6 0.000000731 -0.000001563 0.000002185 29 6 -0.000001638 0.000001918 -0.000000236 30 6 -0.000000112 0.000001160 0.000001689 31 6 -0.000000151 0.000001139 0.000002121 32 1 0.000002703 -0.000002598 -0.000001425 33 1 0.000002894 -0.000000448 0.000000829 34 1 -0.000000697 -0.000001514 0.000000709 35 1 -0.000000124 0.000001999 0.000000675 36 1 -0.000000056 0.000001503 0.000001544 37 1 0.000000578 0.000000659 0.000000470 38 1 0.000000730 -0.000000652 -0.000000013 39 1 -0.000001067 -0.000001779 -0.000001543 40 1 -0.000001011 -0.000000492 -0.000000766 41 1 -0.000001245 -0.000000315 -0.000001192 42 1 -0.000000965 0.000000622 -0.000000330 43 1 -0.000000233 0.000001552 0.000001050 44 1 0.000000311 0.000000984 0.000000481 45 1 0.000001900 0.000001610 0.000001518 46 1 -0.000002452 0.000001061 -0.000000155 47 1 -0.000002035 0.000002179 0.000001031 48 1 -0.000001676 0.000001487 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003920 RMS 0.000001340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002158 RMS 0.000000525 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 6.50D-11 DEPred=-4.86D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00010 0.00096 0.00261 0.00383 0.00503 Eigenvalues --- 0.00652 0.00704 0.00838 0.01164 0.01384 Eigenvalues --- 0.01547 0.01567 0.01699 0.01824 0.01866 Eigenvalues --- 0.02021 0.02068 0.02072 0.02128 0.02161 Eigenvalues --- 0.02167 0.02189 0.02214 0.02261 0.02280 Eigenvalues --- 0.02317 0.02343 0.02507 0.02541 0.02836 Eigenvalues --- 0.02950 0.03069 0.03367 0.03862 0.04395 Eigenvalues --- 0.04730 0.05022 0.05145 0.05286 0.05528 Eigenvalues --- 0.05687 0.05904 0.06105 0.06269 0.06716 Eigenvalues --- 0.07472 0.07839 0.08565 0.09076 0.10487 Eigenvalues --- 0.10715 0.12139 0.13538 0.13725 0.14073 Eigenvalues --- 0.14255 0.15059 0.15481 0.15555 0.15758 Eigenvalues --- 0.15940 0.15946 0.15998 0.16076 0.16515 Eigenvalues --- 0.16890 0.18954 0.19053 0.19349 0.20068 Eigenvalues --- 0.20936 0.21278 0.21957 0.22068 0.22301 Eigenvalues --- 0.22731 0.23031 0.23373 0.23794 0.24170 Eigenvalues --- 0.24745 0.24997 0.25847 0.26208 0.27182 Eigenvalues --- 0.27624 0.28004 0.28831 0.29516 0.30399 Eigenvalues --- 0.31653 0.32275 0.33029 0.33986 0.34304 Eigenvalues --- 0.34448 0.34605 0.34658 0.35152 0.35262 Eigenvalues --- 0.35293 0.35511 0.35539 0.35569 0.35738 Eigenvalues --- 0.35875 0.36032 0.36145 0.36203 0.36395 Eigenvalues --- 0.36919 0.37460 0.38217 0.39530 0.40420 Eigenvalues --- 0.41187 0.41430 0.42698 0.43767 0.44249 Eigenvalues --- 0.45207 0.45679 0.46359 0.46789 0.47059 Eigenvalues --- 0.48202 0.48674 0.48688 0.49729 0.50540 Eigenvalues --- 0.51911 0.52554 0.53259 0.54490 0.59749 Eigenvalues --- 0.60731 0.64339 1.27501 Eigenvalue 1 is 9.87D-05 Eigenvector: D60 D61 D65 D62 D19 1 0.18311 0.18099 0.18097 0.17939 -0.17827 D105 D66 D54 D55 D56 1 0.17803 0.17576 0.17318 0.17107 0.16946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-1.26172331D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00663 0.14244 0.27212 0.44184 0.13697 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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0.00000 0.01585 D89 3.13788 0.00000 0.00002 0.00000 0.00002 3.13789 D90 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D91 0.00591 0.00000 0.00002 0.00000 0.00002 0.00593 D92 -3.13164 0.00000 0.00001 0.00000 0.00001 -3.13162 D93 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D94 0.00332 0.00000 -0.00002 0.00000 -0.00002 0.00330 D95 -0.00395 0.00000 -0.00001 0.00000 -0.00001 -0.00395 D96 3.14086 0.00000 -0.00001 0.00000 -0.00001 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 -0.00001 0.00000 -0.00001 -3.13501 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 -0.00001 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00194 D109 3.13911 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14026 0.00000 0.00001 0.00000 0.00001 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14114 0.00000 0.00001 0.00000 0.00001 3.14115 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.762990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927898 6.677683 2 9 0 -2.006183 10.812517 2.835522 3 9 0 2.413178 9.468318 0.000851 4 8 0 1.073026 8.393386 4.472320 5 7 0 1.116865 11.170569 5.083989 6 7 0 2.152637 10.907529 5.912787 7 7 0 2.697559 12.553283 4.461009 8 7 0 -0.511496 7.358098 6.486378 9 7 0 3.790018 4.281204 11.977991 10 6 0 3.071316 11.761243 5.500743 11 6 0 1.461859 12.147067 4.227211 12 6 0 -0.104899 10.396315 5.145679 13 6 0 -0.064361 9.169081 4.193961 14 6 0 -1.365216 8.319715 4.372526 15 6 0 -1.374022 7.104574 3.433818 16 6 0 -1.499546 7.859483 5.800691 17 6 0 -2.209293 7.235585 8.040795 18 6 0 -0.891023 7.006884 7.765463 19 6 0 2.997891 4.743550 11.267997 20 6 0 0.109587 6.428524 8.681389 21 6 0 -0.108408 6.397935 10.064247 22 6 0 0.832845 5.842975 10.916276 23 6 0 2.017459 5.315503 10.389351 24 6 0 2.251149 5.348235 9.010226 25 6 0 1.300416 5.902027 8.167176 26 6 0 0.063026 9.652207 2.751845 27 6 0 1.188622 9.324932 1.997864 28 6 0 1.314193 9.798908 0.702246 29 6 0 0.354151 10.599530 0.106112 30 6 0 -0.774461 10.932159 0.846914 31 6 0 -0.898444 10.457617 2.141433 32 1 0 4.042951 11.818879 5.970679 33 1 0 0.791090 12.526702 3.469998 34 1 0 0.903502 7.945446 5.320818 35 1 0 -2.219677 8.957457 4.136196 36 1 0 -2.757838 7.021994 8.946007 37 1 0 -1.011534 6.825021 10.485981 38 1 0 0.658268 5.824779 11.985828 39 1 0 3.169750 4.939636 8.604967 40 1 0 1.475131 5.923631 7.098005 41 1 0 1.961687 8.704697 2.431009 42 1 0 0.486812 10.952854 -0.909172 43 1 0 -1.557586 11.555483 0.432309 44 1 0 -0.946563 11.045000 4.901388 45 1 0 -0.209765 10.061722 6.178064 46 1 0 -0.495106 6.482286 3.614980 47 1 0 -2.270850 6.503545 3.600148 48 1 0 -1.365179 7.427026 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648880 4.244153 4.790148 0.000000 5 N 5.472200 3.864872 5.515104 2.844083 0.000000 6 N 5.994986 5.174396 6.090172 3.092155 1.352375 7 N 7.660888 5.272349 5.430552 4.465869 2.190570 8 N 2.553165 5.243649 7.420836 2.763868 4.376436 9 N 9.348778 12.642735 13.124547 8.979265 10.106254 10 C 7.270109 5.812442 5.994953 4.048862 2.083857 11 C 6.606899 3.968015 5.093410 3.781718 1.344112 12 C 4.096424 3.020750 5.802684 2.419224 1.447751 13 C 4.035564 2.883906 4.879540 1.404576 2.488654 14 C 2.848972 2.997879 5.891272 2.441395 3.846333 15 C 3.717701 3.808730 5.631645 2.954245 5.045780 16 C 1.733180 4.215367 7.178851 2.944104 4.280486 17 C 1.717969 6.319063 9.539027 4.984790 5.940550 18 C 2.539573 6.326985 8.790085 4.077335 5.343986 19 C 8.191499 11.531684 12.231676 7.950323 9.115195 20 C 3.986026 7.607235 9.481488 4.743960 6.036794 21 C 4.704244 8.680124 10.819316 6.053699 7.005877 22 C 6.078563 9.902273 11.609783 6.934469 7.904398 23 C 6.760534 10.171882 11.194793 6.736214 7.952341 24 C 6.292495 9.279559 9.908086 5.590484 7.113474 25 C 4.975473 7.966997 8.980286 4.462123 6.107149 26 C 5.265372 2.373805 3.622844 2.358975 2.975718 27 C 6.429429 3.622342 2.346947 2.646520 3.596622 28 C 7.599842 4.074698 1.344996 4.030770 4.595656 29 C 7.843847 3.614723 2.351662 4.944454 5.068242 30 C 6.924229 2.342225 3.608282 4.796055 4.646155 31 C 5.600340 1.354548 4.065421 3.685211 3.637088 32 H 8.071111 6.887235 6.619679 4.774886 3.125461 33 H 6.764381 3.341516 4.901006 4.262445 2.133118 34 H 4.125938 4.781533 5.735879 0.974340 3.240838 35 H 2.849040 2.275649 6.231004 3.357536 4.114449 36 H 2.453815 7.229874 10.617896 6.047323 6.865798 37 H 4.432301 8.684410 11.342558 6.555096 7.252268 38 H 6.777209 10.756622 12.648903 7.951262 8.742034 39 H 7.114944 9.724583 9.752547 5.779569 7.445545 40 H 4.914986 7.361353 7.988387 3.627065 5.631605 41 H 6.571577 4.511156 2.587011 2.248018 3.719213 42 H 8.878015 4.500828 2.596705 5.987903 6.030120 43 H 7.363709 2.555127 4.506594 5.765472 5.379496 44 H 4.130261 2.333377 6.147280 3.360639 2.075294 45 H 3.542412 3.868255 6.737204 2.708959 2.046092 46 H 4.208198 4.652076 5.516923 2.616557 5.170729 47 H 3.467184 4.384283 6.609458 3.938742 5.954789 48 H 4.613282 3.474291 4.914481 3.348682 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474939 6.433515 0.000000 9 N 9.131041 11.230574 7.624179 0.000000 10 C 1.320067 1.359437 5.761572 9.920799 0.000000 11 C 2.203360 1.321600 5.650858 11.285687 2.088324 12 C 2.438496 3.602091 3.345678 9.962201 3.475261 13 C 3.300249 4.376339 2.955464 9.966881 4.273108 14 C 4.630818 5.868311 2.474251 10.036389 5.727111 15 C 5.748485 6.879049 3.182193 10.375048 6.761492 16 C 4.758319 6.437562 1.302996 8.884965 6.017182 17 C 6.085888 8.072793 2.305154 7.760258 7.403936 18 C 5.283115 7.386466 1.379655 6.861988 6.590373 19 C 8.208981 10.364228 6.481939 1.159880 9.083756 20 C 5.648070 7.875397 2.463315 5.387406 6.879406 21 C 6.533253 8.783966 3.726331 4.831220 7.726661 22 C 7.240613 9.496098 4.871021 3.508737 8.328544 23 C 7.164402 9.380471 5.079469 2.595287 8.158227 24 C 6.364714 8.532724 4.247536 3.509174 7.356345 25 C 5.555503 7.741247 2.868492 4.831925 6.676554 26 C 3.991724 4.275307 4.420379 11.307516 4.588495 27 C 4.331346 4.332000 5.187060 11.480827 4.663723 28 C 5.392751 4.860924 6.538110 12.795202 5.473921 29 C 6.086616 5.317315 7.208608 13.880488 6.150985 30 C 5.850776 5.267319 6.681813 13.746656 6.093891 31 C 4.871820 4.764818 5.351196 12.525479 5.361288 32 H 2.099332 2.151403 6.395898 9.642008 1.080850 33 H 3.231524 2.148821 6.124520 12.221610 3.147901 34 H 3.268747 5.018972 1.925026 8.128751 4.392277 35 H 5.106485 6.100384 3.316503 10.930578 6.141483 36 H 6.957771 8.970604 3.347953 7.718761 8.264948 37 H 6.898765 9.103332 4.065837 5.634891 8.117176 38 H 8.059114 10.298271 5.827809 3.491496 9.117057 39 H 6.625564 8.681185 4.887632 3.492214 7.495346 40 H 5.167494 7.238810 2.525563 5.645400 6.259134 41 H 4.124525 4.412938 4.937204 10.679652 4.471803 42 H 7.022546 6.023921 8.283300 14.882912 6.958460 43 H 6.649905 5.944097 7.440706 14.656562 6.867176 44 H 3.262954 3.968435 4.036672 10.874853 4.124995 45 H 2.523234 4.196271 2.737825 9.113277 3.756678 46 H 5.645639 6.911287 3.002040 9.651269 6.644009 47 H 6.656621 7.875627 3.486533 10.576444 7.732683 48 H 6.074301 6.860930 4.184701 11.331234 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553549 0.000000 14 C 4.760472 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443266 2.968096 2.521187 1.506490 2.487515 17 C 7.221041 4.774975 4.810122 3.917142 4.683917 18 C 6.669090 4.355398 4.256065 3.668842 4.359585 19 C 10.331705 8.891784 8.888459 8.909162 9.276983 20 C 7.373607 5.318892 5.260981 4.931323 5.495011 21 C 8.342018 6.338720 6.491645 6.137467 6.787026 22 C 9.213080 7.410267 7.553641 7.333920 7.902473 23 C 9.216883 7.603627 7.587285 7.527946 7.942441 24 C 8.350110 6.780029 6.569388 6.589086 6.879166 25 C 7.385792 5.594906 5.321908 5.229740 5.568072 26 C 3.218349 2.512436 1.526216 2.538112 3.003435 27 C 3.606812 3.567883 2.533198 3.629265 3.682267 28 C 4.238046 4.702638 3.806463 4.778932 4.684807 29 C 4.539311 5.064510 4.351074 5.133816 5.125907 30 C 4.231257 4.383471 3.849079 4.427617 4.658535 31 C 3.574317 3.107888 2.562985 3.125104 3.624821 32 H 3.132001 4.461948 5.200785 6.636755 7.616031 33 H 1.080474 2.854689 3.539708 4.812790 5.838534 34 H 4.377369 2.655994 1.924538 2.487250 3.074890 35 H 4.871921 2.749846 2.166451 1.092095 2.154447 36 H 8.144892 5.732942 5.869135 4.953808 5.683837 37 H 8.579863 6.488062 6.780949 6.303454 7.067005 38 H 10.040579 8.262505 8.509979 8.263266 8.882846 39 H 8.603994 7.243296 6.914091 7.064305 7.216205 40 H 6.853670 5.129617 4.619140 4.608364 4.789422 41 H 3.914854 3.808120 2.725531 3.871173 3.833141 42 H 5.362769 6.109098 5.433930 6.185447 6.093727 43 H 4.885520 5.066540 4.698368 5.102207 5.371531 44 H 2.733050 1.090352 2.190389 2.807516 4.226516 45 H 3.308900 1.090306 2.180508 2.762177 4.198941 46 H 6.024474 4.220773 2.782019 2.169588 1.092042 47 H 6.795268 4.715258 3.510881 2.171454 1.092338 48 H 5.800460 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613609 5.702112 0.000000 20 C 3.596578 2.537501 1.474666 4.227526 0.000000 21 C 4.716917 3.034754 2.503541 3.719556 1.400270 22 C 5.972903 4.411616 3.775451 2.453541 2.420887 23 C 6.316404 5.202678 4.266712 1.435407 2.792119 24 C 5.538519 4.939375 3.764810 2.453731 2.421042 25 C 4.155920 3.756648 2.486863 3.720024 1.399888 26 C 3.866645 6.243115 5.748417 10.258323 6.749354 27 C 4.882138 7.240732 6.554651 10.497517 7.363626 28 C 6.137803 8.534628 7.908691 11.833282 8.745129 29 C 6.585763 8.991472 8.551211 12.879035 9.538997 30 C 5.874265 8.214336 7.955355 12.693640 9.079827 31 C 4.527890 6.848524 6.598282 11.451033 7.747305 32 H 6.813589 8.023872 7.121842 8.900225 7.202445 33 H 5.697550 7.608574 7.193671 11.236379 8.050516 34 H 2.452000 4.194242 3.174508 7.071601 3.771576 35 H 2.120066 4.267416 4.329161 9.789924 5.699101 36 H 3.489656 1.079783 2.208826 6.611456 2.940128 37 H 4.822884 2.753566 2.729252 4.584709 2.161175 38 H 6.859453 5.077062 4.648565 2.675476 3.403656 39 H 6.179951 5.875693 4.633375 2.675764 3.404002 40 H 3.778789 4.023065 2.686563 4.593498 2.150984 41 H 4.904006 7.143183 6.283066 9.739444 6.904961 42 H 7.650936 10.059273 9.629039 13.897641 10.610877 43 H 6.517922 8.773557 8.655010 13.585542 9.854567 44 H 3.355898 5.095292 4.950998 9.787783 6.059348 45 H 2.579884 3.931276 3.509413 8.029908 4.423657 46 H 2.771805 4.805593 4.202197 8.590279 5.102650 47 H 2.697381 4.501001 4.416686 9.468533 5.611694 48 H 3.440366 5.716444 5.412408 10.249470 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005679 9.042168 8.997683 7.904390 6.702298 27 C 8.678487 9.580641 9.336998 8.131193 7.056145 28 C 10.061684 10.963919 10.697453 9.471479 8.420870 29 C 10.818125 11.820052 11.680434 10.509898 9.377778 30 C 10.293787 11.396284 11.419271 10.342833 9.121052 31 C 8.937347 10.064301 10.147511 9.121734 7.867526 32 H 7.961013 8.394947 8.119186 7.370118 6.881514 33 H 9.047376 10.006049 10.068903 9.184568 8.136904 34 H 5.091058 5.977837 5.817863 4.708863 3.526309 35 H 6.793409 8.061475 8.385649 7.534649 6.162427 36 H 2.942684 4.262048 5.272458 5.281623 4.281393 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083569 41 H 8.238494 9.025714 8.650142 7.391599 6.418400 42 H 11.896113 12.886886 12.719246 11.529055 10.418873 43 H 11.021555 12.176227 12.282548 11.252425 9.997896 44 H 6.996630 8.149002 8.469374 7.717580 6.493416 45 H 5.341913 6.429271 6.724735 6.024467 4.851833 46 H 6.461400 7.448563 7.318911 6.159274 4.927787 47 H 6.817029 7.974648 8.117531 7.145079 5.828680 48 H 7.844017 8.946144 8.937910 7.824523 6.542461 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558342 5.490922 6.267598 7.034715 7.088491 33 H 3.050990 3.546342 3.921090 3.901364 3.445880 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758593 4.040297 4.998829 5.055945 4.099692 36 H 7.296775 8.315934 9.604805 10.031300 9.209695 37 H 8.304487 9.118024 10.486872 11.128958 10.480286 38 H 10.013488 10.596781 11.980949 12.806966 12.337481 39 H 8.131365 8.173708 9.460899 10.592098 10.566670 40 H 5.897916 6.136967 7.479933 8.485705 8.319985 41 H 2.146071 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993507 4.929153 4.988485 4.059694 45 H 3.461371 4.469051 5.690000 6.121751 5.431178 46 H 3.332403 3.678402 4.770489 5.475865 5.248009 47 H 4.010070 4.742940 5.666549 5.989659 5.425136 48 H 2.668697 3.205919 3.956545 4.270621 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397933 0.000000 33 H 2.983408 4.162814 0.000000 34 H 4.434693 5.028116 4.942274 0.000000 35 H 2.824043 7.125559 4.716784 3.490235 0.000000 36 H 7.846214 8.838179 8.537176 5.234517 5.212477 37 H 9.101649 8.418693 9.218602 5.621532 6.806369 38 H 10.990844 9.141516 10.837563 6.998551 8.928211 39 H 9.422080 7.417946 9.465173 4.995639 8.072096 40 H 7.124499 6.528285 7.565110 2.751888 5.623879 41 H 3.367036 5.153548 4.130074 3.169734 4.522760 42 H 3.386796 7.792848 4.663337 6.930434 6.063203 43 H 2.135623 7.880923 3.960695 6.556436 4.572405 44 H 2.822178 5.161155 2.695136 3.633991 2.562065 45 H 4.114049 4.606105 3.796243 2.540248 3.070566 46 H 4.258789 7.390704 6.181447 2.647040 3.061419 47 H 4.432384 8.586983 6.758020 3.887967 2.512299 48 H 3.076400 7.832985 5.641102 3.742171 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726903 2.457288 0.000000 39 H 6.291965 4.957422 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789528 10.064164 7.331635 5.454532 42 H 11.095223 12.212025 13.878313 11.570471 9.507089 43 H 9.719886 11.124377 13.085671 11.528638 9.238324 44 H 5.985335 7.000008 8.945136 8.242329 6.076030 45 H 4.836748 5.447680 7.241221 6.598996 4.561684 46 H 5.816450 6.898900 8.475475 6.380510 4.040469 47 H 5.392972 7.007419 8.908427 7.556067 5.157875 48 H 6.714267 8.125773 9.936623 8.085498 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476349 5.985454 4.539451 0.000000 45 H 4.538407 7.176925 6.087828 1.771893 0.000000 46 H 3.518058 6.435689 6.082401 4.762039 4.411709 47 H 4.911855 6.909053 6.005500 4.906299 4.853281 48 H 3.564006 5.171806 4.573265 4.423884 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668077399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4243510002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000001 0.000006 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3669 3569. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000119 0.000001870 0.000001272 2 9 0.000000459 0.000001959 0.000001317 3 9 -0.000001615 -0.000000563 -0.000000707 4 8 -0.000000650 -0.000000364 -0.000000084 5 7 0.000001788 -0.000000517 0.000000100 6 7 0.000001666 -0.000001382 -0.000000495 7 7 0.000002577 -0.000001325 -0.000000338 8 7 -0.000000164 0.000000438 0.000000375 9 7 -0.000000096 -0.000002953 -0.000001975 10 6 0.000001857 -0.000001678 -0.000000862 11 6 0.000001732 -0.000000611 0.000000305 12 6 0.000001222 0.000000116 0.000000379 13 6 -0.000000130 0.000000531 0.000000294 14 6 -0.000000490 0.000001038 0.000000847 15 6 -0.000001627 0.000001327 0.000000681 16 6 -0.000000150 0.000001176 0.000000475 17 6 0.000000102 0.000001456 0.000000827 18 6 -0.000000067 0.000000380 -0.000000040 19 6 -0.000000448 -0.000002428 -0.000001688 20 6 -0.000000017 -0.000000245 -0.000000027 21 6 0.000000636 -0.000000389 -0.000000132 22 6 0.000000637 -0.000001132 -0.000000746 23 6 0.000000195 -0.000001802 -0.000001063 24 6 -0.000000685 -0.000001615 -0.000001069 25 6 -0.000000436 -0.000001082 -0.000000699 26 6 -0.000000249 0.000000534 0.000000397 27 6 -0.000000781 -0.000000184 -0.000000210 28 6 -0.000001262 -0.000000036 -0.000000314 29 6 -0.000000676 0.000000762 0.000000286 30 6 -0.000000325 0.000001341 0.000000792 31 6 -0.000000364 0.000001190 0.000000620 32 1 0.000002259 -0.000002391 -0.000001077 33 1 0.000001708 -0.000000036 0.000000198 34 1 -0.000000455 -0.000000144 -0.000000459 35 1 -0.000000346 0.000001900 0.000001091 36 1 0.000000472 0.000001511 0.000001095 37 1 0.000000860 0.000000218 0.000000342 38 1 0.000000856 -0.000001133 -0.000000520 39 1 -0.000001074 -0.000002223 -0.000001635 40 1 -0.000001034 -0.000000958 -0.000000868 41 1 -0.000001135 -0.000000583 -0.000000658 42 1 -0.000001033 0.000000730 0.000000265 43 1 -0.000000080 0.000001875 0.000001189 44 1 0.000001174 0.000000928 0.000000756 45 1 0.000001307 0.000000245 0.000000492 46 1 -0.000002200 0.000000887 0.000000034 47 1 -0.000002090 0.000001850 0.000000767 48 1 -0.000001947 0.000001507 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000094 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= -1.56D-10 DEPred=-1.76D-10 R= 8.85D-01 Trust test= 8.85D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00213 0.00334 0.00428 0.00642 Eigenvalues --- 0.00992 0.01055 0.01176 0.01352 0.01455 Eigenvalues --- 0.01582 0.01753 0.01788 0.01954 0.01972 Eigenvalues --- 0.02055 0.02070 0.02106 0.02144 0.02158 Eigenvalues --- 0.02185 0.02188 0.02209 0.02237 0.02273 Eigenvalues --- 0.02310 0.02487 0.02705 0.02776 0.02828 Eigenvalues --- 0.03149 0.03521 0.04158 0.04367 0.04384 Eigenvalues --- 0.04684 0.04971 0.05049 0.05306 0.05314 Eigenvalues --- 0.05579 0.06230 0.06512 0.06860 0.07628 Eigenvalues --- 0.07913 0.08663 0.09000 0.09274 0.10276 Eigenvalues --- 0.12417 0.12956 0.13338 0.13527 0.14106 Eigenvalues --- 0.14445 0.14876 0.15240 0.15617 0.15733 Eigenvalues --- 0.15744 0.15927 0.15969 0.16151 0.17154 Eigenvalues --- 0.17572 0.18739 0.18894 0.19259 0.20294 Eigenvalues --- 0.21283 0.21703 0.21828 0.22106 0.22452 Eigenvalues --- 0.22685 0.23016 0.23212 0.23825 0.24155 Eigenvalues --- 0.24777 0.25015 0.25597 0.26087 0.26794 Eigenvalues --- 0.27533 0.28074 0.28738 0.29467 0.30309 Eigenvalues --- 0.30971 0.32603 0.32981 0.33447 0.34142 Eigenvalues --- 0.34398 0.34522 0.34754 0.34949 0.35137 Eigenvalues --- 0.35264 0.35346 0.35514 0.35539 0.35586 Eigenvalues --- 0.35793 0.35891 0.36105 0.36231 0.36578 Eigenvalues --- 0.36758 0.37327 0.38266 0.38401 0.40241 Eigenvalues --- 0.40855 0.41400 0.43494 0.43758 0.44686 Eigenvalues --- 0.44910 0.45459 0.46627 0.46661 0.47804 Eigenvalues --- 0.48040 0.48358 0.49053 0.50258 0.51716 Eigenvalues --- 0.51907 0.52718 0.54192 0.54693 0.59078 Eigenvalues --- 0.60866 0.63957 1.27014 Eigenvalue 1 is 7.23D-11 Eigenvector: D67 D63 D65 D59 D57 1 -0.29615 -0.28380 -0.28327 -0.23017 -0.22635 D62 D60 D56 D54 D58 1 -0.21881 -0.21499 -0.21201 -0.20819 -0.20458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-5.07756573D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13429 0.01301 0.13934 0.31362 0.39974 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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0.00000 0.00000 0.00000 0.00000 3.13761 D71 3.10451 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02641 0.00000 0.00000 0.00000 0.00000 -0.02641 D73 2.83190 0.00000 0.00000 0.00000 0.00000 2.83190 D74 -0.30744 0.00000 0.00000 0.00000 0.00000 -0.30744 D75 -0.32086 0.00000 0.00000 0.00000 0.00000 -0.32086 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02738 D79 -0.01114 0.00000 0.00000 0.00000 0.00000 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D82 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.265208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927894 6.677680 2 9 0 -2.006184 10.812520 2.835526 3 9 0 2.413172 9.468321 0.000846 4 8 0 1.073026 8.393385 4.472317 5 7 0 1.116868 11.170565 5.083990 6 7 0 2.152638 10.907522 5.912790 7 7 0 2.697565 12.553277 4.461015 8 7 0 -0.511494 7.358096 6.486376 9 7 0 3.790015 4.281211 11.977998 10 6 0 3.071319 11.761236 5.500749 11 6 0 1.461865 12.147063 4.227214 12 6 0 -0.104898 10.396313 5.145679 13 6 0 -0.064361 9.169081 4.193959 14 6 0 -1.365215 8.319714 4.372524 15 6 0 -1.374022 7.104574 3.433815 16 6 0 -1.499544 7.859481 5.800688 17 6 0 -2.209291 7.235582 8.040792 18 6 0 -0.891021 7.006882 7.765460 19 6 0 2.997889 4.743556 11.268002 20 6 0 0.109588 6.428525 8.681387 21 6 0 -0.108409 6.397936 10.064246 22 6 0 0.832843 5.842978 10.916276 23 6 0 2.017460 5.315508 10.389353 24 6 0 2.251152 5.348240 9.010229 25 6 0 1.300419 5.902029 8.167177 26 6 0 0.063024 9.652208 2.751845 27 6 0 1.188619 9.324934 1.997862 28 6 0 1.314188 9.798910 0.702244 29 6 0 0.354146 10.599533 0.106111 30 6 0 -0.774465 10.932162 0.846915 31 6 0 -0.898447 10.457619 2.141434 32 1 0 4.042953 11.818870 5.970688 33 1 0 0.791099 12.526698 3.469999 34 1 0 0.903502 7.945446 5.320816 35 1 0 -2.219678 8.957456 4.136196 36 1 0 -2.757836 7.021991 8.946005 37 1 0 -1.011536 6.825022 10.485978 38 1 0 0.658264 5.824782 11.985827 39 1 0 3.169754 4.939643 8.604972 40 1 0 1.475136 5.923633 7.098005 41 1 0 1.961685 8.704699 2.431005 42 1 0 0.486804 10.952857 -0.909173 43 1 0 -1.557591 11.555486 0.432311 44 1 0 -0.946561 11.044999 4.901388 45 1 0 -0.209765 10.061719 6.178064 46 1 0 -0.495107 6.482284 3.614979 47 1 0 -2.270851 6.503546 3.600144 48 1 0 -1.365177 7.427026 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648879 4.244152 4.790149 0.000000 5 N 5.472200 3.864873 5.515106 2.844080 0.000000 6 N 5.994984 5.174397 6.090177 3.092153 1.352375 7 N 7.660888 5.272353 5.430556 4.465866 2.190570 8 N 2.553165 5.243648 7.420837 2.763867 4.376433 9 N 9.348777 12.642734 13.124556 8.979268 10.106248 10 C 7.270107 5.812445 5.994960 4.048860 2.083856 11 C 6.606900 3.968018 5.093410 3.781715 1.344112 12 C 4.096424 3.020749 5.802684 2.419222 1.447751 13 C 4.035563 2.883906 4.879540 1.404576 2.488653 14 C 2.848970 2.997880 5.891271 2.441394 3.846333 15 C 3.717699 3.808732 5.631644 2.954245 5.045780 16 C 1.733180 4.215366 7.178850 2.944103 4.280485 17 C 1.717968 6.319061 9.539026 4.984789 5.940547 18 C 2.539573 6.326983 8.790085 4.077335 5.343982 19 C 8.191498 11.531683 12.231684 7.950326 9.115189 20 C 3.986025 7.607234 9.481490 4.743961 6.036789 21 C 4.704243 8.680120 10.819318 6.053699 7.005871 22 C 6.078561 9.902270 11.609787 6.934470 7.904392 23 C 6.760533 10.171881 11.194799 6.736216 7.952335 24 C 6.292496 9.279559 9.908092 5.590486 7.113467 25 C 4.975474 7.966998 8.980290 4.462125 6.107143 26 C 5.265371 2.373805 3.622844 2.358975 2.975718 27 C 6.429428 3.622342 2.346947 2.646521 3.596622 28 C 7.599840 4.074698 1.344996 4.030771 4.595658 29 C 7.843845 3.614723 2.351661 4.944454 5.068245 30 C 6.924226 2.342225 3.608282 4.796055 4.646158 31 C 5.600338 1.354548 4.065421 3.685211 3.637090 32 H 8.071109 6.887237 6.619688 4.774885 3.125460 33 H 6.764384 3.341520 4.901001 4.262440 2.133118 34 H 4.125937 4.781532 5.735881 0.974340 3.240833 35 H 2.849038 2.275650 6.231003 3.357536 4.114451 36 H 2.453816 7.229871 10.617896 6.047322 6.865796 37 H 4.432298 8.684404 11.342559 6.555095 7.252263 38 H 6.777206 10.756618 12.648907 7.951263 8.742029 39 H 7.114945 9.724584 9.752554 5.779571 7.445538 40 H 4.914987 7.361354 7.988391 3.627066 5.631599 41 H 6.571576 4.511156 2.587011 2.248019 3.719212 42 H 8.878012 4.500828 2.596705 5.987903 6.030123 43 H 7.363707 2.555127 4.506594 5.765473 5.379500 44 H 4.130263 2.333374 6.147279 3.360638 2.075295 45 H 3.542412 3.868253 6.737205 2.708959 2.046091 46 H 4.208195 4.652079 5.516925 2.616558 5.170728 47 H 3.467182 4.384284 6.609456 3.938742 5.954789 48 H 4.613281 3.474295 4.914478 3.348680 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474933 6.433510 0.000000 9 N 9.131032 11.230564 7.624180 0.000000 10 C 1.320067 1.359437 5.761566 9.920788 0.000000 11 C 2.203360 1.321600 5.650855 11.285680 2.088324 12 C 2.438496 3.602091 3.345676 9.962198 3.475261 13 C 3.300249 4.376339 2.955464 9.966882 4.273108 14 C 4.630817 5.868311 2.474251 10.036391 5.727111 15 C 5.748484 6.879050 3.182194 10.375053 6.761492 16 C 4.758315 6.437560 1.302996 8.884965 6.017179 17 C 6.085883 8.072789 2.305154 7.760256 7.403931 18 C 5.283109 7.386461 1.379655 6.861987 6.590366 19 C 8.208972 10.364218 6.481939 1.159880 9.083745 20 C 5.648062 7.875390 2.463315 5.387405 6.879398 21 C 6.533245 8.783958 3.726330 4.831220 7.726652 22 C 7.240604 9.496089 4.871021 3.508736 8.328534 23 C 7.164393 9.380461 5.079469 2.595287 8.158215 24 C 6.364704 8.532714 4.247537 3.509174 7.356333 25 C 5.555493 7.741238 2.868493 4.831924 6.676543 26 C 3.991726 4.275309 4.420379 11.307519 4.588498 27 C 4.331349 4.332002 5.187060 11.480833 4.663727 28 C 5.392755 4.860929 6.538110 12.795209 5.473928 29 C 6.086621 5.317322 7.208608 13.880493 6.150992 30 C 5.850780 5.267326 6.681812 13.746659 6.093898 31 C 4.871823 4.764823 5.351195 12.525481 5.361292 32 H 2.099332 2.151403 6.395891 9.641995 1.080850 33 H 3.231524 2.148821 6.124518 12.221604 3.147901 34 H 3.268741 5.018967 1.925026 8.128755 4.392272 35 H 5.106485 6.100387 3.316503 10.930578 6.141484 36 H 6.957766 8.970600 3.347953 7.718757 8.264942 37 H 6.898758 9.103325 4.065836 5.634891 8.117168 38 H 8.059106 10.298262 5.827808 3.491495 9.117047 39 H 6.625553 8.681174 4.887633 3.492214 7.495333 40 H 5.167485 7.238801 2.525564 5.645400 6.259124 41 H 4.124527 4.412937 4.937205 10.679659 4.471805 42 H 7.022552 6.023929 8.283299 14.882917 6.958469 43 H 6.649910 5.944106 7.440706 14.656563 6.867183 44 H 3.262954 3.968436 4.036672 10.874851 4.124995 45 H 2.523232 4.196271 2.737823 9.113274 3.756677 46 H 5.645638 6.911287 3.002039 9.651274 6.644009 47 H 6.656621 7.875628 3.486535 10.576451 7.732683 48 H 6.074300 6.860931 4.184701 11.331237 6.938518 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443265 2.968096 2.521187 1.506490 2.487514 17 C 7.221039 4.774973 4.810121 3.917141 4.683916 18 C 6.669087 4.355397 4.256064 3.668842 4.359584 19 C 10.331698 8.891782 8.888460 8.909164 9.276987 20 C 7.373601 5.318889 5.260981 4.931323 5.495012 21 C 8.342012 6.338717 6.491644 6.137466 6.787026 22 C 9.213073 7.410264 7.553640 7.333920 7.902474 23 C 9.216875 7.603624 7.587286 7.527946 7.942444 24 C 8.350102 6.780026 6.569389 6.589088 6.879170 25 C 7.385786 5.594904 5.321909 5.229742 5.568076 26 C 3.218349 2.512435 1.526216 2.538112 3.003436 27 C 3.606812 3.567883 2.533198 3.629264 3.682267 28 C 4.238047 4.702639 3.806463 4.778931 4.684806 29 C 4.539315 5.064510 4.351074 5.133815 5.125906 30 C 4.231262 4.383472 3.849079 4.427616 4.658535 31 C 3.574321 3.107887 2.562984 3.125104 3.624821 32 H 3.132000 4.461947 5.200786 6.636754 7.616031 33 H 1.080474 2.854690 3.539707 4.812791 5.838534 34 H 4.377364 2.655991 1.924538 2.487250 3.074891 35 H 4.871923 2.749847 2.166451 1.092095 2.154447 36 H 8.144890 5.732940 5.869134 4.953807 5.683836 37 H 8.579858 6.488059 6.780947 6.303452 7.067004 38 H 10.040572 8.262502 8.509978 8.263265 8.882847 39 H 8.603985 7.243294 6.914093 7.064308 7.216210 40 H 6.853664 5.129615 4.619141 4.608367 4.789427 41 H 3.914851 3.808120 2.725531 3.871172 3.833141 42 H 5.362774 6.109098 5.433930 6.185446 6.093726 43 H 4.885526 5.066541 4.698368 5.102206 5.371531 44 H 2.733052 1.090353 2.190389 2.807517 4.226517 45 H 3.308900 1.090306 2.180508 2.762177 4.198941 46 H 6.024474 4.220773 2.782020 2.169588 1.092042 47 H 6.795269 4.715259 3.510882 2.171454 1.092338 48 H 5.800460 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034752 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538520 4.939375 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720024 1.399888 26 C 3.866645 6.243113 5.748416 10.258325 6.749354 27 C 4.882137 7.240731 6.554651 10.497522 7.363627 28 C 6.137802 8.534626 7.908691 11.833288 8.745130 29 C 6.585762 8.991470 8.551210 12.879039 9.538998 30 C 5.874264 8.214334 7.955354 12.693642 9.079826 31 C 4.527889 6.848522 6.598280 11.451034 7.747304 32 H 6.813585 8.023866 7.121835 8.900212 7.202435 33 H 5.697550 7.608574 7.193669 11.236373 8.050512 34 H 2.451999 4.194241 3.174508 7.071604 3.771577 35 H 2.120065 4.267415 4.329159 9.789924 5.699100 36 H 3.489656 1.079783 2.208826 6.611453 2.940127 37 H 4.822882 2.753563 2.729252 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179953 5.875693 4.633375 2.675765 3.404001 40 H 3.778791 4.023066 2.686564 4.593498 2.150984 41 H 4.904005 7.143183 6.283066 9.739450 6.904963 42 H 7.650934 10.059271 9.629038 13.897645 10.610877 43 H 6.517921 8.773555 8.655009 13.585543 9.854566 44 H 3.355899 5.095292 4.950998 9.787780 6.059347 45 H 2.579883 3.931274 3.509411 8.029905 4.423655 46 H 2.771803 4.805591 4.202195 8.590283 5.102651 47 H 2.697382 4.501002 4.416688 9.468539 5.611698 48 H 3.440366 5.716444 5.412407 10.249474 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042168 8.997684 7.904392 6.702299 27 C 8.678488 9.580642 9.337002 8.131197 7.056148 28 C 10.061684 10.963921 10.697457 9.471483 8.420873 29 C 10.818124 11.820052 11.680437 10.509901 9.377780 30 C 10.293785 11.396283 11.419272 10.342835 9.121053 31 C 8.937344 10.064300 10.147511 9.121736 7.867528 32 H 7.961002 8.394935 8.119172 7.370103 6.881502 33 H 9.047371 10.006043 10.068897 9.184561 8.136899 34 H 5.091059 5.977838 5.817865 4.708865 3.526311 35 H 6.793407 8.061473 8.385648 7.534650 6.162429 36 H 2.942681 4.262044 5.272456 5.281622 4.281393 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025717 8.650147 7.391603 6.418404 42 H 11.896113 12.886887 12.719249 11.529058 10.418875 43 H 11.021552 12.176225 12.282549 11.252426 9.997897 44 H 6.996627 8.148999 8.469371 7.717578 6.493415 45 H 5.341909 6.429267 6.724732 6.024464 4.851830 46 H 6.461400 7.448564 7.318915 6.159279 4.927791 47 H 6.817031 7.974651 8.117537 7.145086 5.828686 48 H 7.844017 8.946145 8.937913 7.824527 6.542464 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558346 5.490928 6.267607 7.034724 7.088499 33 H 3.050988 3.546336 3.921086 3.901363 3.445882 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040297 4.998828 5.055944 4.099691 36 H 7.296774 8.315933 9.604804 10.031299 9.209693 37 H 8.304485 9.118024 10.486871 11.128956 10.480283 38 H 10.013488 10.596782 11.980951 12.806967 12.337480 39 H 8.131368 8.173713 9.460905 10.592103 10.566674 40 H 5.897919 6.136970 7.479936 8.485708 8.319988 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993506 4.929152 4.988483 4.059692 45 H 3.461371 4.469051 5.690000 6.121752 5.431178 46 H 3.332406 3.678404 4.770491 5.475867 5.248011 47 H 4.010070 4.742939 5.666547 5.989656 5.425134 48 H 2.668697 3.205917 3.956542 4.270620 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397939 0.000000 33 H 2.983410 4.162814 0.000000 34 H 4.434693 5.028111 4.942269 0.000000 35 H 2.824042 7.125559 4.716787 3.490235 0.000000 36 H 7.846212 8.838172 8.537176 5.234516 5.212475 37 H 9.101646 8.418683 9.218599 5.621532 6.806365 38 H 10.990842 9.141505 10.837558 6.998552 8.928209 39 H 9.422083 7.417931 9.465165 4.995642 8.072098 40 H 7.124502 6.528273 7.565104 2.751890 5.623882 41 H 3.367036 5.153552 4.130067 3.169736 4.522759 42 H 3.386796 7.792859 4.663337 6.930434 6.063202 43 H 2.135623 7.880931 3.960700 6.556435 4.572404 44 H 2.822176 5.161155 2.695138 3.633989 2.562066 45 H 4.114049 4.606104 3.796243 2.540246 3.070565 46 H 4.258791 7.390704 6.181446 2.647042 3.061419 47 H 4.432383 8.586983 6.758020 3.887969 2.512299 48 H 3.076401 7.832985 5.641101 3.742171 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726899 2.457288 0.000000 39 H 6.291964 4.957422 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789529 10.064167 7.331641 5.454535 42 H 11.095221 12.212023 13.878313 11.570476 9.507092 43 H 9.719883 11.124373 13.085668 11.528641 9.238327 44 H 5.985335 7.000005 8.945133 8.242327 6.076030 45 H 4.836746 5.447676 7.241218 6.598993 4.561682 46 H 5.816448 6.898898 8.475475 6.380516 4.040473 47 H 5.392974 7.007419 8.908430 7.556076 5.157882 48 H 6.714267 8.125772 9.936623 8.085503 5.700041 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476348 5.985453 4.539450 0.000000 45 H 4.538408 7.176925 6.087828 1.771894 0.000000 46 H 3.518060 6.435691 6.082402 4.762040 4.411710 47 H 4.911855 6.909050 6.005498 4.906300 4.853282 48 H 3.564003 5.171804 4.573265 4.423885 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670159956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245592579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3641 3617. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 2 cycles NFock= 2 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 0.000000176 0.000002002 0.000001288 2 9 0.000000372 0.000001846 0.000001253 3 9 -0.000001593 -0.000000607 -0.000000686 4 8 -0.000000488 -0.000000367 -0.000000258 5 7 0.000001566 -0.000000523 0.000000123 6 7 0.000001653 -0.000001159 -0.000000457 7 7 0.000002260 -0.000001329 -0.000000357 8 7 -0.000000289 0.000000398 0.000000131 9 7 0.000000065 -0.000003174 -0.000001907 10 6 0.000002111 -0.000001771 -0.000000753 11 6 0.000001794 -0.000000631 0.000000053 12 6 0.000001098 0.000000325 0.000000433 13 6 -0.000000089 0.000000408 0.000000253 14 6 -0.000000595 0.000001227 0.000000689 15 6 -0.000001725 0.000001381 0.000000515 16 6 -0.000000334 0.000001141 0.000000608 17 6 0.000000204 0.000001263 0.000000833 18 6 -0.000000117 0.000000505 0.000000388 19 6 -0.000000519 -0.000002233 -0.000001914 20 6 -0.000000030 -0.000000251 -0.000000190 21 6 0.000000517 -0.000000369 -0.000000015 22 6 0.000000686 -0.000001109 -0.000000652 23 6 0.000000095 -0.000001845 -0.000001005 24 6 -0.000000611 -0.000001800 -0.000000919 25 6 -0.000000543 -0.000000966 -0.000000754 26 6 -0.000000360 0.000000504 0.000000309 27 6 -0.000000855 -0.000000102 -0.000000243 28 6 -0.000001151 0.000000043 -0.000000279 29 6 -0.000000809 0.000000688 0.000000282 30 6 -0.000000313 0.000001319 0.000000779 31 6 -0.000000139 0.000001293 0.000000691 32 1 0.000002314 -0.000002443 -0.000001078 33 1 0.000001724 -0.000000002 0.000000320 34 1 -0.000000404 -0.000000311 -0.000000358 35 1 -0.000000264 0.000001831 0.000001079 36 1 0.000000450 0.000001522 0.000001034 37 1 0.000000958 0.000000207 0.000000314 38 1 0.000000899 -0.000001063 -0.000000526 39 1 -0.000001075 -0.000002233 -0.000001650 40 1 -0.000001015 -0.000000952 -0.000000845 41 1 -0.000001111 -0.000000638 -0.000000632 42 1 -0.000001027 0.000000746 0.000000276 43 1 -0.000000082 0.000001876 0.000001176 44 1 0.000001369 0.000000910 0.000000838 45 1 0.000001286 0.000000248 0.000000418 46 1 -0.000002055 0.000000777 0.000000063 47 1 -0.000002052 0.000001920 0.000000792 48 1 -0.000001954 0.000001500 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003174 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000437 RMS 0.000000055 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= -3.82D-11 DEPred=-6.27D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00002 0.00059 0.00208 0.00550 Eigenvalues --- 0.00842 0.01110 0.01124 0.01181 0.01361 Eigenvalues --- 0.01545 0.01675 0.01809 0.01910 0.02029 Eigenvalues --- 0.02039 0.02075 0.02116 0.02144 0.02161 Eigenvalues --- 0.02185 0.02202 0.02215 0.02247 0.02294 Eigenvalues --- 0.02344 0.02589 0.02743 0.02921 0.03017 Eigenvalues --- 0.03366 0.03622 0.03922 0.04111 0.04333 Eigenvalues --- 0.04629 0.05062 0.05246 0.05396 0.05549 Eigenvalues --- 0.05599 0.06151 0.06517 0.06981 0.07342 Eigenvalues --- 0.07665 0.08644 0.08826 0.09257 0.10845 Eigenvalues --- 0.11622 0.12345 0.12620 0.13730 0.14147 Eigenvalues --- 0.14589 0.14680 0.15351 0.15538 0.15776 Eigenvalues --- 0.15878 0.15960 0.15982 0.16149 0.16673 Eigenvalues --- 0.17648 0.18505 0.19280 0.19718 0.20078 Eigenvalues --- 0.21428 0.21786 0.21892 0.22279 0.22547 Eigenvalues --- 0.22740 0.23194 0.23544 0.24078 0.24182 Eigenvalues --- 0.24846 0.24925 0.25919 0.26236 0.26379 Eigenvalues --- 0.27478 0.28346 0.29036 0.29691 0.30216 Eigenvalues --- 0.32448 0.33624 0.33825 0.34132 0.34240 Eigenvalues --- 0.34524 0.34627 0.34720 0.34960 0.35154 Eigenvalues --- 0.35326 0.35491 0.35522 0.35558 0.35569 Eigenvalues --- 0.35667 0.36083 0.36119 0.36324 0.36400 Eigenvalues --- 0.37157 0.37667 0.38824 0.39065 0.39925 Eigenvalues --- 0.41924 0.42664 0.43106 0.43911 0.44287 Eigenvalues --- 0.45418 0.45914 0.46566 0.47432 0.47837 Eigenvalues --- 0.48182 0.48422 0.49240 0.50037 0.51223 Eigenvalues --- 0.51803 0.53791 0.53903 0.58451 0.59587 Eigenvalues --- 0.62660 0.67331 1.29449 Eigenvalue 1 is 1.80D-13 Eigenvector: D63 D65 D67 D64 D66 1 0.36504 0.33606 0.32614 0.22860 0.19962 D68 D13 D12 D9 D15 1 0.18970 0.16568 0.15633 -0.15398 0.15189 Eigenvalue 2 is 2.07D-05 Eigenvector: D38 D36 D35 D33 D37 1 0.29051 0.27590 0.26399 0.24939 0.24856 D32 D34 D30 D53 D31 1 0.23143 0.22204 0.21683 0.19543 0.18949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-1.15568223D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41739 0.17007 0.01346 -0.26333 0.66242 Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91344 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92522 A35 1.92880 0.00000 0.00000 0.00001 0.00001 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.415698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927871 6.677681 2 9 0 -2.006164 10.812541 2.835544 3 9 0 2.413186 9.468309 0.000870 4 8 0 1.073022 8.393374 4.472334 5 7 0 1.116869 11.170575 5.083964 6 7 0 2.152671 10.907555 5.912733 7 7 0 2.697527 12.553307 4.460929 8 7 0 -0.511504 7.358094 6.486384 9 7 0 3.790004 4.281205 11.978002 10 6 0 3.071326 11.761280 5.500658 11 6 0 1.461825 12.147074 4.227171 12 6 0 -0.104886 10.396307 5.145691 13 6 0 -0.064361 9.169075 4.193974 14 6 0 -1.365220 8.319715 4.372534 15 6 0 -1.374024 7.104574 3.433825 16 6 0 -1.499553 7.859480 5.800697 17 6 0 -2.209306 7.235557 8.040792 18 6 0 -0.891032 7.006871 7.765464 19 6 0 2.997879 4.743541 11.267999 20 6 0 0.109579 6.428513 8.681392 21 6 0 -0.108419 6.397920 10.064251 22 6 0 0.832837 5.842964 10.916279 23 6 0 2.017453 5.315499 10.389353 24 6 0 2.251147 5.348238 9.010231 25 6 0 1.300414 5.902027 8.167181 26 6 0 0.063031 9.652204 2.751861 27 6 0 1.188624 9.324920 1.997879 28 6 0 1.314204 9.798908 0.702266 29 6 0 0.354175 10.599549 0.106137 30 6 0 -0.774435 10.932185 0.846939 31 6 0 -0.898428 10.457632 2.141453 32 1 0 4.042974 11.818933 5.970564 33 1 0 0.791032 12.526691 3.469970 34 1 0 0.903493 7.945431 5.320829 35 1 0 -2.219682 8.957457 4.136203 36 1 0 -2.757852 7.021959 8.946001 37 1 0 -1.011545 6.825004 10.485987 38 1 0 0.658257 5.824765 11.985830 39 1 0 3.169753 4.939648 8.604973 40 1 0 1.475135 5.923639 7.098010 41 1 0 1.961679 8.704672 2.431021 42 1 0 0.486842 10.952881 -0.909143 43 1 0 -1.557551 11.555523 0.432337 44 1 0 -0.946564 11.044984 4.901424 45 1 0 -0.209717 10.061709 6.178078 46 1 0 -0.495114 6.482282 3.615000 47 1 0 -2.270856 6.503547 3.600146 48 1 0 -1.365168 7.427020 2.390264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904795 0.000000 3 F 8.728041 5.419685 0.000000 4 O 4.648883 4.244153 4.790148 0.000000 5 N 5.472239 3.864831 5.515070 2.844092 0.000000 6 N 5.995059 5.174362 6.090108 3.092167 1.352377 7 N 7.660927 5.272272 5.430487 4.465892 2.190571 8 N 2.553165 5.243648 7.420829 2.763860 4.376459 9 N 9.348774 12.642723 13.124533 8.979252 10.106277 10 C 7.270175 5.812387 5.994876 4.048884 2.083859 11 C 6.606920 3.967941 5.093377 3.781737 1.344112 12 C 4.096448 3.020743 5.802676 2.419219 1.447753 13 C 4.035570 2.883905 4.879539 1.404577 2.488652 14 C 2.848972 2.997887 5.891271 2.441396 3.846336 15 C 3.717692 3.808748 5.631642 2.954242 5.045778 16 C 1.733180 4.215371 7.178848 2.944102 4.280505 17 C 1.717968 6.319073 9.539023 4.984788 5.940592 18 C 2.539573 6.326986 8.790077 4.077328 5.344020 19 C 8.191496 11.531674 12.231660 7.950309 9.115221 20 C 3.986027 7.607233 9.481478 4.743951 6.036826 21 C 4.704247 8.680122 10.819308 6.053691 7.005914 22 C 6.078564 9.902267 11.609771 6.934458 7.904430 23 C 6.760533 10.171873 11.194777 6.736199 7.952366 24 C 6.292496 9.279551 9.908069 5.590469 7.113492 25 C 4.975474 7.966991 8.980271 4.462108 6.107169 26 C 5.265378 2.373805 3.622844 2.358975 2.975690 27 C 6.429430 3.622342 2.346947 2.646520 3.596597 28 C 7.599845 4.074698 1.344996 4.030770 4.595616 29 C 7.843856 3.614724 2.351661 4.944454 5.068188 30 C 6.924241 2.342225 3.608281 4.796055 4.646099 31 C 5.600351 1.354548 4.065420 3.685211 3.637043 32 H 8.071192 6.887180 6.619584 4.774910 3.125463 33 H 6.764379 3.341424 4.900994 4.262459 2.133118 34 H 4.125938 4.781534 5.735878 0.974339 3.240862 35 H 2.849043 2.275663 6.231005 3.357540 4.114452 36 H 2.453815 7.229884 10.617892 6.047320 6.865844 37 H 4.432307 8.684411 11.342554 6.555092 7.252309 38 H 6.777210 10.756616 12.648892 7.951252 8.742069 39 H 7.114944 9.724572 9.752525 5.779551 7.445555 40 H 4.914988 7.361346 7.988368 3.627046 5.631614 41 H 6.571572 4.511156 2.587012 2.248016 3.719206 42 H 8.878024 4.500828 2.596705 5.987903 6.030062 43 H 7.363725 2.555127 4.506593 5.765473 5.379437 44 H 4.130259 2.333376 6.147297 3.360638 2.075295 45 H 3.542466 3.868269 6.737184 2.708935 2.046094 46 H 4.208178 4.652092 5.516929 2.616552 5.170728 47 H 3.467174 4.384302 6.609451 3.938741 5.954792 48 H 4.613281 3.474320 4.914471 3.348675 5.237436 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474994 6.433551 0.000000 9 N 9.131093 11.230652 7.624177 0.000000 10 C 1.320068 1.359436 5.761629 9.920887 0.000000 11 C 2.203359 1.321601 5.650876 11.285729 2.088324 12 C 2.438502 3.602093 3.345674 9.962184 3.475267 13 C 3.300254 4.376336 2.955458 9.966870 4.273111 14 C 4.630840 5.868307 2.474249 10.036385 5.727126 15 C 5.748498 6.879038 3.182189 10.375045 6.761497 16 C 4.758367 6.437583 1.302995 8.884962 6.017225 17 C 6.085971 8.072849 2.305153 7.760254 7.404020 18 C 5.283188 7.386519 1.379654 6.861984 6.590450 19 C 8.209039 10.364306 6.481936 1.159879 9.083847 20 C 5.648142 7.875460 2.463316 5.387402 6.879492 21 C 6.533333 8.784039 3.726331 4.831213 7.726758 22 C 7.240684 9.496173 4.871020 3.508730 8.328640 23 C 7.164461 9.380542 5.079467 2.595285 8.158314 24 C 6.364762 8.532785 4.247536 3.509174 7.356419 25 C 5.555554 7.741301 2.868494 4.831923 6.676624 26 C 3.991693 4.275264 4.420372 11.307503 4.588456 27 C 4.331304 4.331961 5.187052 11.480813 4.663676 28 C 5.392688 4.860848 6.538104 12.795188 5.473842 29 C 6.086543 5.317206 7.208605 13.880474 6.150884 30 C 5.850711 5.267208 6.681811 13.746643 6.093798 31 C 4.871774 4.764737 5.351193 12.525467 5.361222 32 H 2.099334 2.151402 6.395970 9.642128 1.080850 33 H 3.231524 2.148821 6.124520 12.221639 3.147902 34 H 3.268788 5.019014 1.925019 8.128742 4.392327 35 H 5.106506 6.100371 3.316502 10.930575 6.141492 36 H 6.957859 8.970666 3.347953 7.718755 8.265039 37 H 6.898851 9.103406 4.065840 5.634882 8.117276 38 H 8.059190 10.298351 5.827808 3.491486 9.117158 39 H 6.625596 8.681238 4.887632 3.492217 7.495406 40 H 5.167529 7.238849 2.525565 5.645399 6.259186 41 H 4.124499 4.412935 4.937193 10.679638 4.471783 42 H 7.022466 6.023800 8.283297 14.882897 6.958348 43 H 6.649838 5.943973 7.440706 14.656548 6.867074 44 H 3.262957 3.968435 4.036649 10.874821 4.124997 45 H 2.523240 4.196276 2.737821 9.113238 3.756685 46 H 5.645651 6.911287 3.002025 9.651257 6.644021 47 H 6.656646 7.875619 3.486537 10.576450 7.732698 48 H 6.074298 6.860901 4.184697 11.331225 6.938504 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346464 1.553546 0.000000 14 C 4.760461 2.549205 1.563819 0.000000 15 C 5.839370 3.921314 2.560314 1.535520 0.000000 16 C 5.443271 2.968100 2.521185 1.506490 2.487514 17 C 7.221073 4.774989 4.810123 3.917141 4.683908 18 C 6.669118 4.355400 4.256061 3.668840 4.359578 19 C 10.331748 8.891769 8.888447 8.909157 9.276977 20 C 7.373641 5.318887 5.260975 4.931321 5.495006 21 C 8.342058 6.338718 6.491641 6.137466 6.787022 22 C 9.213120 7.410258 7.553632 7.333917 7.902468 23 C 9.216920 7.603613 7.587274 7.527942 7.942436 24 C 8.350141 6.780012 6.569376 6.589083 6.879163 25 C 7.385820 5.594892 5.321897 5.229738 5.568069 26 C 3.218314 2.512431 1.526215 2.538111 3.003435 27 C 3.606790 3.567879 2.533197 3.629262 3.682260 28 C 4.237998 4.702630 3.806462 4.778932 4.684808 29 C 4.539234 5.064499 4.351073 5.133820 5.125918 30 C 4.231168 4.383461 3.849078 4.427623 4.658550 31 C 3.574245 3.107880 2.562984 3.125109 3.624833 32 H 3.132000 4.461954 5.200791 6.636776 7.616042 33 H 1.080475 2.854688 3.539698 4.812763 5.838504 34 H 4.377399 2.655992 1.924539 2.487250 3.074884 35 H 4.871902 2.749857 2.166456 1.092096 2.154449 36 H 8.144927 5.732958 5.869137 4.953806 5.683827 37 H 8.579905 6.488066 6.780948 6.303456 7.067003 38 H 10.040622 8.262499 8.509971 8.263263 8.882841 39 H 8.604019 7.243274 6.914077 7.064303 7.216203 40 H 6.853687 5.129598 4.619127 4.608364 4.789422 41 H 3.914862 3.808117 2.725530 3.871166 3.833125 42 H 5.362687 6.109086 5.433929 6.185451 6.093740 43 H 4.885420 5.066529 4.698368 5.102215 5.371551 44 H 2.733049 1.090353 2.190389 2.807506 4.226512 45 H 3.308903 1.090306 2.180503 2.762195 4.198951 46 H 6.024469 4.220767 2.782016 2.169585 1.092042 47 H 6.795253 4.715264 3.510882 2.171457 1.092338 48 H 5.800433 4.242328 2.824929 2.174005 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734815 6.613606 5.702109 0.000000 20 C 3.596578 2.537502 1.474667 4.227522 0.000000 21 C 4.716917 3.034757 2.503543 3.719551 1.400271 22 C 5.972902 4.411618 3.775452 2.453537 2.420886 23 C 6.316403 5.202678 4.266711 1.435405 2.792117 24 C 5.538519 4.939375 3.764811 2.453729 2.421042 25 C 4.155922 3.756649 2.486864 3.720020 1.399889 26 C 3.866643 6.243115 5.748412 10.258309 6.749347 27 C 4.882134 7.240729 6.554644 10.497502 7.363617 28 C 6.137802 8.534626 7.908685 11.833267 8.745120 29 C 6.585765 8.991475 8.551209 12.879020 9.538992 30 C 5.874268 8.214343 7.955355 12.693626 9.079823 31 C 4.527893 6.848530 6.598280 11.451021 7.747301 32 H 6.813643 8.023975 7.121940 8.900349 7.202556 33 H 5.697537 7.608582 7.193679 11.236407 8.050532 34 H 2.451998 4.194238 3.174501 7.071590 3.771568 35 H 2.120066 4.267418 4.329160 9.789920 5.699101 36 H 3.489655 1.079783 2.208826 6.611453 2.940129 37 H 4.822886 2.753573 2.729257 4.584704 2.161177 38 H 6.859452 5.077064 4.648566 2.675473 3.403656 39 H 6.179952 5.875694 4.633375 2.675763 3.404002 40 H 3.778792 4.023068 2.686566 4.593494 2.150986 41 H 4.903998 7.143175 6.283055 9.739428 6.904948 42 H 7.650938 10.059276 9.629036 13.897625 10.610871 43 H 6.517928 8.773566 8.655012 13.585529 9.854565 44 H 3.355879 5.095280 4.950976 9.787752 6.059323 45 H 2.579904 3.931309 3.509419 8.029874 4.423645 46 H 2.771794 4.805570 4.202177 8.590262 5.102633 47 H 2.697386 4.500996 4.416687 9.468535 5.611699 48 H 3.440368 5.716440 5.412402 10.249459 6.538362 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414455 2.789204 2.407532 1.386113 0.000000 26 C 8.005673 9.042158 8.997670 7.904376 6.702285 27 C 8.678479 9.580629 9.336983 8.131176 7.056130 28 C 10.061677 10.963907 10.697438 9.471463 8.420857 29 C 10.818120 11.820041 11.680420 10.509884 9.377767 30 C 10.293783 11.396275 11.419259 10.342821 9.121043 31 C 8.937343 10.064293 10.147500 9.121723 7.867518 32 H 7.961138 8.395074 8.119303 7.370218 6.881608 33 H 9.047396 10.006071 10.068925 9.184585 8.136917 34 H 5.091052 5.977827 5.817851 4.708850 3.526296 35 H 6.793409 8.061474 8.385646 7.534648 6.162427 36 H 2.942687 4.262050 5.272458 5.281623 4.281394 37 H 1.084389 2.133377 3.385672 3.873481 3.402044 38 H 2.146803 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408708 2.157098 1.083982 2.147618 40 H 3.395758 3.872755 3.390706 2.142398 1.083569 41 H 8.238484 9.025700 8.650125 7.391579 6.418381 42 H 11.896108 12.886875 12.719232 11.529040 10.418862 43 H 11.021552 12.176219 12.282537 11.252414 9.997889 44 H 6.996605 8.148972 8.469343 7.717549 6.493388 45 H 5.341905 6.429251 6.724703 6.024430 4.851802 46 H 6.461384 7.448547 7.318896 6.159263 4.927775 47 H 6.817034 7.974652 8.117536 7.145087 5.828688 48 H 7.844013 8.946137 8.937901 7.824514 6.542453 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380684 1.390394 0.000000 31 C 1.394889 2.378957 2.720462 2.394090 1.384320 32 H 5.558302 5.490869 6.267508 7.034603 7.088391 33 H 3.050958 3.546332 3.921058 3.901294 3.445784 34 H 3.196724 3.609194 4.993514 5.876998 5.634876 35 H 2.758597 4.040298 4.998831 5.055952 4.099701 36 H 7.296776 8.315930 9.604804 10.031304 9.209702 37 H 8.304485 9.118020 10.486869 11.128956 10.480286 38 H 10.013479 10.596770 11.980939 12.806957 12.337473 39 H 8.131348 8.173687 9.460880 10.592080 10.566655 40 H 5.897902 6.136948 7.479917 8.485692 8.319975 41 H 2.146071 1.081635 2.145966 3.402898 3.867486 42 H 3.908238 3.404928 2.147748 1.083161 2.162191 43 H 3.410147 3.868849 3.377208 2.162173 1.083382 44 H 2.753133 3.993523 4.929169 4.988498 4.059705 45 H 3.461366 4.469036 5.689984 6.121741 5.431177 46 H 3.332407 3.678402 4.770499 5.475884 5.248030 47 H 4.010069 4.742932 5.666548 5.989668 5.425150 48 H 2.668697 3.205907 3.956542 4.270635 3.875177 31 32 33 34 35 31 C 0.000000 32 H 6.397866 0.000000 33 H 2.983327 4.162814 0.000000 34 H 4.434693 5.028172 4.942293 0.000000 35 H 2.824051 7.125573 4.716746 3.490238 0.000000 36 H 7.846220 8.838293 8.537187 5.234513 5.212478 37 H 9.101650 8.418821 9.218623 5.621529 6.806372 38 H 10.990836 9.141651 10.837587 6.998543 8.928210 39 H 9.422066 7.418031 9.465188 4.995625 8.072094 40 H 7.124489 6.528356 7.565115 2.751870 5.623880 41 H 3.367036 5.153521 4.130092 3.169731 4.522757 42 H 3.386795 7.792720 4.663265 6.930433 6.063210 43 H 2.135623 7.880814 3.960584 6.556436 4.572416 44 H 2.822187 5.161158 2.695135 3.633984 2.562062 45 H 4.114052 4.606114 3.796246 2.540226 3.070600 46 H 4.258803 7.390721 6.181430 2.647028 3.061418 47 H 4.432396 8.587006 6.757985 3.887965 2.512300 48 H 3.076420 7.832972 5.641064 3.742163 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726906 2.457285 0.000000 39 H 6.291965 4.957422 4.303631 0.000000 40 H 4.747585 4.298189 4.956597 2.472025 0.000000 41 H 8.218909 8.789522 10.064152 7.331612 5.454508 42 H 11.095226 12.212024 13.878303 11.570453 9.507076 43 H 9.719897 11.124379 13.085663 11.528624 9.238317 44 H 5.985323 6.999986 8.945107 8.242297 6.076002 45 H 4.836783 5.447685 7.241205 6.598950 4.561647 46 H 5.816425 6.898885 8.475458 6.380501 4.040460 47 H 5.392966 7.007425 8.908431 7.556077 5.157887 48 H 6.714263 8.125774 9.936617 8.085489 5.700030 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950462 2.518390 0.000000 44 H 4.476364 5.985468 4.539459 0.000000 45 H 4.538387 7.176913 6.087830 1.771897 0.000000 46 H 3.518047 6.435710 6.082424 4.762031 4.411702 47 H 4.911839 6.909063 6.005520 4.906295 4.853303 48 H 3.563982 5.171820 4.573295 4.423892 4.756489 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729698 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4677652449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4253083677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3662 3474. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2782 373. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 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 0.000000298 0.000002469 0.000001388 2 9 0.000000625 0.000001762 0.000001153 3 9 -0.000001614 -0.000000516 -0.000000710 4 8 -0.000000670 -0.000000062 -0.000001381 5 7 0.000002591 -0.000000467 0.000000790 6 7 0.000001078 -0.000001376 -0.000000190 7 7 0.000001826 -0.000000590 -0.000000801 8 7 0.000000222 0.000000875 0.000001038 9 7 0.000000475 -0.000004104 -0.000001718 10 6 0.000001111 -0.000002661 -0.000000740 11 6 0.000002056 -0.000000396 -0.000000627 12 6 0.000001418 0.000000941 0.000000961 13 6 0.000000654 0.000000179 -0.000000245 14 6 -0.000001088 0.000000975 0.000000147 15 6 -0.000001628 0.000001193 0.000000677 16 6 -0.000000783 0.000000181 -0.000000082 17 6 0.000000820 0.000001468 0.000000681 18 6 -0.000000418 -0.000000255 0.000000771 19 6 0.000000482 -0.000001269 -0.000000655 20 6 0.000000132 0.000000175 -0.000000048 21 6 0.000000234 0.000000345 -0.000001183 22 6 0.000000183 -0.000001441 -0.000000066 23 6 -0.000000348 -0.000002392 -0.000001272 24 6 -0.000000036 -0.000001710 -0.000001575 25 6 -0.000001560 -0.000000613 -0.000001020 26 6 -0.000000546 0.000000731 -0.000000681 27 6 -0.000001351 0.000000415 -0.000000429 28 6 -0.000000515 -0.000000694 0.000000072 29 6 -0.000001132 0.000000693 0.000000324 30 6 -0.000000702 0.000001525 0.000000954 31 6 -0.000000076 0.000000618 0.000001150 32 1 0.000002215 -0.000002555 -0.000000966 33 1 0.000001878 0.000000075 0.000000658 34 1 -0.000000698 -0.000000494 0.000000293 35 1 0.000000395 0.000001979 0.000001031 36 1 0.000000312 0.000001333 0.000001382 37 1 0.000000909 0.000000016 -0.000000095 38 1 0.000001033 -0.000001109 -0.000000556 39 1 -0.000001220 -0.000002342 -0.000001533 40 1 -0.000001251 -0.000000973 -0.000000820 41 1 -0.000001033 -0.000000563 -0.000000756 42 1 -0.000000880 0.000000788 0.000000026 43 1 -0.000000069 0.000001848 0.000001179 44 1 0.000001608 0.000000588 0.000001074 45 1 0.000001065 0.000000730 0.000000517 46 1 -0.000001925 0.000000588 -0.000000137 47 1 -0.000002137 0.000002203 0.000001033 48 1 -0.000001939 0.000001888 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004104 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001399 RMS 0.000000376 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= 1.37D-10 DEPred=-5.42D-12 R=-2.54D+01 Trust test=-2.54D+01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00019 0.00330 0.00346 0.00461 Eigenvalues --- 0.00575 0.00778 0.00891 0.00951 0.01156 Eigenvalues --- 0.01532 0.01584 0.01639 0.01875 0.01965 Eigenvalues --- 0.02027 0.02067 0.02085 0.02121 0.02142 Eigenvalues --- 0.02166 0.02192 0.02213 0.02218 0.02260 Eigenvalues --- 0.02295 0.02395 0.02427 0.02706 0.02828 Eigenvalues --- 0.02912 0.03070 0.03540 0.03791 0.04171 Eigenvalues --- 0.04521 0.04833 0.05069 0.05258 0.05475 Eigenvalues --- 0.05618 0.05736 0.06238 0.06564 0.06899 Eigenvalues --- 0.07177 0.08095 0.08206 0.09101 0.09759 Eigenvalues --- 0.10318 0.11972 0.12790 0.13140 0.13954 Eigenvalues --- 0.14325 0.15043 0.15480 0.15614 0.15847 Eigenvalues --- 0.15910 0.15963 0.16009 0.16224 0.16761 Eigenvalues --- 0.17588 0.17942 0.18681 0.19910 0.20232 Eigenvalues --- 0.20661 0.21390 0.21745 0.21885 0.22326 Eigenvalues --- 0.22576 0.23310 0.23370 0.23595 0.23824 Eigenvalues --- 0.24459 0.24984 0.25464 0.25919 0.26353 Eigenvalues --- 0.27437 0.28058 0.28789 0.29234 0.30141 Eigenvalues --- 0.31685 0.32092 0.32920 0.34013 0.34346 Eigenvalues --- 0.34430 0.34595 0.34929 0.35000 0.35158 Eigenvalues --- 0.35209 0.35481 0.35512 0.35564 0.35598 Eigenvalues --- 0.35726 0.36008 0.36069 0.36153 0.36515 Eigenvalues --- 0.36832 0.37090 0.38610 0.39195 0.39620 Eigenvalues --- 0.41202 0.42390 0.42935 0.43411 0.43959 Eigenvalues --- 0.44499 0.45529 0.46255 0.46558 0.47091 Eigenvalues --- 0.48473 0.48637 0.49068 0.49813 0.50845 Eigenvalues --- 0.51838 0.52141 0.52783 0.54217 0.59913 Eigenvalues --- 0.60318 0.63754 1.28143 Eigenvalue 1 is 1.87D-09 Eigenvector: D89 D36 D33 D13 D91 1 -0.22079 0.21797 0.21148 -0.19406 -0.19265 D11 D93 D73 D25 D111 1 -0.19188 0.18599 0.17269 0.15850 0.15747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-7.13586167D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02518 0.56809 0.23945 0.04527 0.12201 Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.228557D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927897 6.677682 2 9 0 -2.006178 10.812521 2.835529 3 9 0 2.413175 9.468314 0.000848 4 8 0 1.073029 8.393385 4.472320 5 7 0 1.116866 11.170571 5.083985 6 7 0 2.152644 10.907535 5.912776 7 7 0 2.697549 12.553296 4.460998 8 7 0 -0.511492 7.358095 6.486378 9 7 0 3.790006 4.281196 11.978000 10 6 0 3.071315 11.761255 5.500729 11 6 0 1.461850 12.147073 4.227207 12 6 0 -0.104896 10.396312 5.145680 13 6 0 -0.064357 9.169079 4.193962 14 6 0 -1.365213 8.319714 4.372528 15 6 0 -1.374021 7.104574 3.433820 16 6 0 -1.499542 7.859482 5.800691 17 6 0 -2.209290 7.235586 8.040795 18 6 0 -0.891020 7.006882 7.765462 19 6 0 2.997883 4.743545 11.268003 20 6 0 0.109589 6.428523 8.681389 21 6 0 -0.108409 6.397934 10.064247 22 6 0 0.832842 5.842972 10.916276 23 6 0 2.017457 5.315500 10.389353 24 6 0 2.251149 5.348231 9.010229 25 6 0 1.300417 5.902022 8.167177 26 6 0 0.063029 9.652207 2.751847 27 6 0 1.188623 9.324930 1.997864 28 6 0 1.314191 9.798905 0.702246 29 6 0 0.354151 10.599531 0.106114 30 6 0 -0.774459 10.932161 0.846917 31 6 0 -0.898443 10.457618 2.141437 32 1 0 4.042953 11.818896 5.970660 33 1 0 0.791075 12.526705 3.469999 34 1 0 0.903505 7.945447 5.320819 35 1 0 -2.219674 8.957458 4.136199 36 1 0 -2.757836 7.021995 8.946007 37 1 0 -1.011536 6.825021 10.485978 38 1 0 0.658262 5.824774 11.985827 39 1 0 3.169749 4.939629 8.604971 40 1 0 1.475132 5.923625 7.098005 41 1 0 1.961688 8.704695 2.431007 42 1 0 0.486811 10.952856 -0.909170 43 1 0 -1.557584 11.555488 0.432314 44 1 0 -0.946564 11.044994 4.901392 45 1 0 -0.209758 10.061721 6.178067 46 1 0 -0.495110 6.482281 3.614988 47 1 0 -2.270854 6.503550 3.600145 48 1 0 -1.365170 7.427025 2.390261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904774 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648878 4.244152 4.790149 0.000000 5 N 5.472199 3.864863 5.515105 2.844085 0.000000 6 N 5.994992 5.174387 6.090167 3.092157 1.352375 7 N 7.660887 5.272334 5.430554 4.465876 2.190571 8 N 2.553164 5.243648 7.420836 2.763867 4.376440 9 N 9.348775 12.642735 13.124559 8.979270 10.106266 10 C 7.270113 5.812429 5.994950 4.048867 2.083856 11 C 6.606894 3.968000 5.093416 3.781724 1.344112 12 C 4.096420 3.020746 5.802686 2.419222 1.447752 13 C 4.035561 2.883905 4.879540 1.404575 2.488654 14 C 2.848968 2.997880 5.891271 2.441395 3.846332 15 C 3.717696 3.808733 5.631644 2.954246 5.045780 16 C 1.733179 4.215365 7.178849 2.944103 4.280487 17 C 1.717968 6.319060 9.539025 4.984790 5.940551 18 C 2.539572 6.326982 8.790085 4.077335 5.343990 19 C 8.191496 11.531684 12.231685 7.950328 9.115206 20 C 3.986024 7.607233 9.481489 4.743960 6.036799 21 C 4.704241 8.680119 10.819317 6.053698 7.005881 22 C 6.078559 9.902269 11.609786 6.934470 7.904404 23 C 6.760531 10.171880 11.194798 6.736216 7.952349 24 C 6.292494 9.279559 9.908092 5.590487 7.113483 25 C 4.975472 7.966997 8.980290 4.462125 6.107157 26 C 5.265370 2.373805 3.622844 2.358974 2.975713 27 C 6.429426 3.622342 2.346947 2.646521 3.596621 28 C 7.599838 4.074698 1.344996 4.030770 4.595655 29 C 7.843843 3.614724 2.351661 4.944454 5.068237 30 C 6.924225 2.342225 3.608281 4.796055 4.646148 31 C 5.600335 1.354547 4.065421 3.685210 3.637082 32 H 8.071118 6.887222 6.619673 4.774892 3.125460 33 H 6.764371 3.341497 4.901017 4.262450 2.133118 34 H 4.125936 4.781532 5.735880 0.974340 3.240840 35 H 2.849036 2.275650 6.231002 3.357536 4.114446 36 H 2.453816 7.229870 10.617895 6.047323 6.865800 37 H 4.432296 8.684402 11.342557 6.555094 7.252270 38 H 6.777204 10.756618 12.648906 7.951263 8.742041 39 H 7.114942 9.724585 9.752555 5.779573 7.445556 40 H 4.914984 7.361354 7.988391 3.627068 5.631614 41 H 6.571574 4.511156 2.587012 2.248018 3.719215 42 H 8.878011 4.500828 2.596704 5.987902 6.030114 43 H 7.363706 2.555128 4.506593 5.765472 5.379488 44 H 4.130252 2.333371 6.147283 3.360638 2.075296 45 H 3.542413 3.868254 6.737205 2.708959 2.046092 46 H 4.208188 4.652082 5.516931 2.616563 5.170734 47 H 3.467182 4.384281 6.609455 3.938746 5.954789 48 H 4.613280 3.474296 4.914473 3.348676 5.237441 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474949 6.433523 0.000000 9 N 9.131061 11.230602 7.624179 0.000000 10 C 1.320067 1.359437 5.761583 9.920829 0.000000 11 C 2.203359 1.321601 5.650862 11.285704 2.088323 12 C 2.438497 3.602092 3.345677 9.962203 3.475262 13 C 3.300249 4.376340 2.955464 9.966884 4.273109 14 C 4.630820 5.868311 2.474250 10.036390 5.727113 15 C 5.748487 6.879051 3.182191 10.375050 6.761495 16 C 4.758324 6.437564 1.302995 8.884965 6.017188 17 C 6.085897 8.072797 2.305154 7.760255 7.403946 18 C 5.283127 7.386475 1.379655 6.861986 6.590386 19 C 8.208999 10.364253 6.481939 1.159880 9.083783 20 C 5.648083 7.875410 2.463315 5.387405 6.879423 21 C 6.533266 8.783978 3.726329 4.831218 7.726678 22 C 7.240628 9.496115 4.871020 3.508735 8.328565 23 C 7.164418 9.380491 5.079468 2.595287 8.158249 24 C 6.364730 8.532745 4.247536 3.509175 7.356368 25 C 5.555518 7.741265 2.868493 4.831925 6.676574 26 C 3.991718 4.275302 4.420378 11.307520 4.588488 27 C 4.331341 4.332001 5.187060 11.480835 4.663719 28 C 5.392744 4.860922 6.538109 12.795211 5.473915 29 C 6.086606 5.317305 7.208607 13.880495 6.150972 30 C 5.850766 5.267305 6.681812 13.746661 6.093878 31 C 4.871812 4.764807 5.351195 12.525483 5.361278 32 H 2.099333 2.151402 6.395911 9.642046 1.080850 33 H 3.231523 2.148821 6.124521 12.221624 3.147900 34 H 3.268750 5.018980 1.925027 8.128756 4.392285 35 H 5.106485 6.100379 3.316502 10.930577 6.141481 36 H 6.957781 8.970608 3.347954 7.718756 8.264958 37 H 6.898777 9.103341 4.065835 5.634889 8.117191 38 H 8.059131 10.298289 5.827807 3.491492 9.117079 39 H 6.625581 8.681210 4.887632 3.492217 7.495371 40 H 5.167510 7.238829 2.525563 5.645402 6.259155 41 H 4.124522 4.412945 4.937204 10.679661 4.471803 42 H 7.022535 6.023909 8.283299 14.882919 6.958446 43 H 6.649895 5.944079 7.440706 14.656566 6.867160 44 H 3.262956 3.968436 4.036668 10.874853 4.124996 45 H 2.523236 4.196272 2.737827 9.113277 3.756680 46 H 5.645645 6.911297 3.002033 9.651268 6.644019 47 H 6.656627 7.875628 3.486537 10.576452 7.732688 48 H 6.074296 6.860924 4.184697 11.331232 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760470 2.549200 1.563819 0.000000 15 C 5.839386 3.921311 2.560316 1.535518 0.000000 16 C 5.443264 2.968094 2.521186 1.506489 2.487512 17 C 7.221040 4.774972 4.810120 3.917140 4.683915 18 C 6.669094 4.355397 4.256064 3.668840 4.359582 19 C 10.331720 8.891786 8.888461 8.909162 9.276984 20 C 7.373612 5.318890 5.260980 4.931321 5.495009 21 C 8.342022 6.338717 6.491643 6.137464 6.787022 22 C 9.213088 7.410266 7.553640 7.333917 7.902470 23 C 9.216894 7.603627 7.587286 7.527945 7.942440 24 C 8.350122 6.780030 6.569390 6.589086 6.879167 25 C 7.385803 5.594907 5.321909 5.229740 5.568072 26 C 3.218345 2.512435 1.526216 2.538113 3.003437 27 C 3.606815 3.567884 2.533199 3.629265 3.682268 28 C 4.238048 4.702639 3.806463 4.778931 4.684806 29 C 4.539306 5.064509 4.351074 5.133816 5.125908 30 C 4.231247 4.383470 3.849079 4.427617 4.658537 31 C 3.574308 3.107886 2.562985 3.125104 3.624822 32 H 3.131999 4.461948 5.200787 6.636758 7.616035 33 H 1.080474 2.854688 3.539708 4.812785 5.838532 34 H 4.377374 2.655991 1.924537 2.487250 3.074892 35 H 4.871914 2.749844 2.166451 1.092095 2.154447 36 H 8.144891 5.732939 5.869134 4.953806 5.683834 37 H 8.579865 6.488058 6.780946 6.303449 7.066999 38 H 10.040588 8.262504 8.509978 8.263262 8.882842 39 H 8.604010 7.243299 6.914094 7.064306 7.216206 40 H 6.853683 5.129619 4.619141 4.608365 4.789422 41 H 3.914861 3.808121 2.725531 3.871173 3.833142 42 H 5.362763 6.109097 5.433930 6.185447 6.093729 43 H 4.885506 5.066539 4.698369 5.102208 5.371533 44 H 2.733050 1.090353 2.190388 2.807510 4.226511 45 H 3.308899 1.090306 2.180510 2.762179 4.198943 46 H 6.024482 4.220773 2.782022 2.169587 1.092042 47 H 6.795266 4.715257 3.510882 2.171454 1.092338 48 H 5.800454 4.242321 2.824925 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613606 5.702110 0.000000 20 C 3.596577 2.537501 1.474666 4.227525 0.000000 21 C 4.716914 3.034752 2.503539 3.719554 1.400269 22 C 5.972901 4.411613 3.775450 2.453539 2.420885 23 C 6.316403 5.202677 4.266711 1.435407 2.792118 24 C 5.538519 4.939375 3.764810 2.453733 2.421042 25 C 4.155921 3.756648 2.486863 3.720025 1.399889 26 C 3.866644 6.243113 5.748416 10.258326 6.749354 27 C 4.882137 7.240731 6.554651 10.497524 7.363627 28 C 6.137801 8.534625 7.908690 11.833289 8.745128 29 C 6.585761 8.991469 8.551210 12.879040 9.538997 30 C 5.874264 8.214334 7.955354 12.693643 9.079826 31 C 4.527888 6.848521 6.598280 11.451035 7.747303 32 H 6.813596 8.023885 7.121860 8.900260 7.202467 33 H 5.697545 7.608568 7.193670 11.236390 8.050518 34 H 2.451999 4.194242 3.174508 7.071605 3.771576 35 H 2.120064 4.267414 4.329158 9.789923 5.699099 36 H 3.489657 1.079784 2.208826 6.611452 2.940129 37 H 4.822881 2.753561 2.729250 4.584707 2.161174 38 H 6.859451 5.077058 4.648563 2.675473 3.403655 39 H 6.179951 5.875693 4.633374 2.675767 3.404001 40 H 3.778789 4.023065 2.686563 4.593501 2.150984 41 H 4.904005 7.143182 6.283066 9.739452 6.904962 42 H 7.650934 10.059271 9.629038 13.897646 10.610877 43 H 6.517921 8.773555 8.655009 13.585544 9.854566 44 H 3.355891 5.095284 4.950992 9.787781 6.059343 45 H 2.579886 3.931276 3.509414 8.029908 4.423657 46 H 2.771798 4.805585 4.202188 8.590276 5.102644 47 H 2.697383 4.501004 4.416690 9.468541 5.611700 48 H 3.440364 5.716443 5.412404 10.249468 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042167 8.997684 7.904392 6.702299 27 C 8.678487 9.580642 9.337002 8.131197 7.056148 28 C 10.061683 10.963919 10.697456 9.471482 8.420872 29 C 10.818123 11.820051 11.680436 10.509901 9.377780 30 C 10.293784 11.396283 11.419272 10.342835 9.121053 31 C 8.937343 10.064299 10.147511 9.121736 7.867527 32 H 7.961035 8.394975 8.119215 7.370146 6.881540 33 H 9.047376 10.006052 10.068911 9.184577 8.136912 34 H 5.091058 5.977837 5.817864 4.708866 3.526312 35 H 6.793405 8.061471 8.385647 7.534649 6.162427 36 H 2.942681 4.262044 5.272456 5.281622 4.281393 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083981 2.147618 40 H 3.395756 3.872756 3.390709 2.142401 1.083569 41 H 8.238494 9.025716 8.650146 7.391603 6.418403 42 H 11.896111 12.886886 12.719249 11.529058 10.418875 43 H 11.021552 12.176225 12.282549 11.252427 9.997898 44 H 6.996623 8.148997 8.469371 7.717578 6.493414 45 H 5.341910 6.429269 6.724734 6.024467 4.851833 46 H 6.461392 7.448556 7.318907 6.159272 4.927783 47 H 6.817033 7.974652 8.117538 7.145088 5.828688 48 H 7.844012 8.946139 8.937907 7.824520 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825257 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394091 1.384320 32 H 5.558335 5.490917 6.267590 7.034700 7.088476 33 H 3.050988 3.546348 3.921096 3.901362 3.445870 34 H 3.196725 3.609197 4.993515 5.876998 5.634876 35 H 2.758594 4.040297 4.998827 5.055944 4.099692 36 H 7.296774 8.315933 9.604803 10.031298 9.209692 37 H 8.304484 9.118022 10.486869 11.128954 10.480281 38 H 10.013487 10.596782 11.980950 12.806966 12.337480 39 H 8.131369 8.173713 9.460905 10.592103 10.566675 40 H 5.897919 6.136970 7.479936 8.485708 8.319987 41 H 2.146071 1.081635 2.145965 3.402896 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410147 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993509 4.929156 4.988486 4.059694 45 H 3.461372 4.469052 5.690001 6.121752 5.431179 46 H 3.332411 3.678411 4.770497 5.475874 5.248017 47 H 4.010070 4.742939 5.666545 5.989655 5.425132 48 H 2.668694 3.205913 3.956537 4.270619 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397923 0.000000 33 H 2.983399 4.162813 0.000000 34 H 4.434692 5.028124 4.942277 0.000000 35 H 2.824041 7.125557 4.716774 3.490235 0.000000 36 H 7.846211 8.838194 8.537169 5.234517 5.212474 37 H 9.101644 8.418714 9.218599 5.621530 6.806363 38 H 10.990841 9.141547 10.837566 6.998552 8.928207 39 H 9.422083 7.417978 9.465186 4.995643 8.072096 40 H 7.124501 6.528311 7.565119 2.751892 5.623879 41 H 3.367036 5.153548 4.130084 3.169735 4.522759 42 H 3.386796 7.792832 4.663335 6.930433 6.063202 43 H 2.135623 7.880906 3.960681 6.556435 4.572405 44 H 2.822177 5.161156 2.695133 3.633988 2.562057 45 H 4.114049 4.606108 3.796240 2.540245 3.070567 46 H 4.258795 7.390715 6.181453 2.647044 3.061418 47 H 4.432380 8.586990 6.758013 3.887974 2.512297 48 H 3.076400 7.832980 5.641095 3.742168 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726898 2.457288 0.000000 39 H 6.291964 4.957422 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472028 0.000000 41 H 8.218918 8.789527 10.064167 7.331641 5.454535 42 H 11.095220 12.212021 13.878313 11.570476 9.507091 43 H 9.719884 11.124372 13.085669 11.528642 9.238327 44 H 5.985327 6.999999 8.945131 8.242330 6.076030 45 H 4.836748 5.447676 7.241220 6.598997 4.561687 46 H 5.816441 6.898889 8.475466 6.380509 4.040465 47 H 5.392975 7.007419 8.908430 7.556076 5.157882 48 H 6.714266 8.125767 9.936617 8.085496 5.700033 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476352 5.985456 4.539451 0.000000 45 H 4.538408 7.176925 6.087828 1.771893 0.000000 46 H 3.518067 6.435698 6.082409 4.762037 4.411711 47 H 4.911856 6.909049 6.005496 4.906292 4.853286 48 H 3.563998 5.171804 4.573268 4.423879 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670886556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4246319034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3670 3580. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000752 0.000002163 0.000001406 2 9 0.000000318 0.000001852 0.000001204 3 9 -0.000001567 -0.000000714 -0.000000731 4 8 -0.000000202 -0.000000732 -0.000000038 5 7 0.000001426 -0.000000076 -0.000000338 6 7 0.000002024 -0.000001367 -0.000000128 7 7 0.000001622 -0.000001703 -0.000000388 8 7 -0.000000247 0.000000407 0.000000761 9 7 0.000000013 -0.000002992 -0.000001811 10 6 0.000002299 -0.000001875 -0.000000611 11 6 0.000001769 -0.000000269 -0.000000111 12 6 0.000000915 0.000000727 0.000000495 13 6 -0.000000224 0.000001021 0.000000259 14 6 -0.000000505 0.000001288 -0.000000021 15 6 -0.000001701 0.000001360 0.000000278 16 6 -0.000000076 0.000000963 0.000001142 17 6 0.000000380 0.000000930 0.000000766 18 6 0.000000230 0.000000784 -0.000000127 19 6 -0.000000036 -0.000002698 -0.000001909 20 6 -0.000000178 -0.000000511 -0.000000657 21 6 0.000000334 -0.000000484 0.000000021 22 6 0.000000601 -0.000000934 -0.000000348 23 6 -0.000000165 -0.000001773 -0.000001346 24 6 -0.000000817 -0.000001755 -0.000001028 25 6 -0.000000538 -0.000000870 -0.000000666 26 6 -0.000000997 0.000000421 0.000000034 27 6 -0.000001374 -0.000000232 0.000000278 28 6 -0.000000787 0.000000399 -0.000000625 29 6 -0.000001074 0.000000717 0.000000284 30 6 -0.000000392 0.000001171 0.000001348 31 6 0.000000598 0.000001341 0.000000340 32 1 0.000002393 -0.000002534 -0.000001008 33 1 0.000001770 -0.000000054 0.000000294 34 1 -0.000000404 -0.000000378 -0.000000385 35 1 -0.000000328 0.000001850 0.000001039 36 1 0.000000519 0.000001556 0.000000942 37 1 0.000001005 0.000000213 0.000000405 38 1 0.000000963 -0.000001044 -0.000000423 39 1 -0.000000861 -0.000002157 -0.000001573 40 1 -0.000000929 -0.000000920 -0.000000516 41 1 -0.000000977 -0.000000802 -0.000000642 42 1 -0.000001005 0.000000761 0.000000221 43 1 -0.000000089 0.000001928 0.000001174 44 1 0.000001658 0.000000879 0.000000902 45 1 0.000001396 0.000000030 0.000000422 46 1 -0.000002037 0.000000689 0.000000055 47 1 -0.000001992 0.000001962 0.000000842 48 1 -0.000001979 0.000001458 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002992 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000829 RMS 0.000000180 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= 1.05D-11 DEPred=-1.23D-10 R=-8.51D-02 Trust test=-8.51D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00103 0.00180 0.00448 Eigenvalues --- 0.00534 0.00935 0.01038 0.01110 0.01348 Eigenvalues --- 0.01588 0.01653 0.01710 0.01899 0.01962 Eigenvalues --- 0.01991 0.02027 0.02072 0.02104 0.02142 Eigenvalues --- 0.02165 0.02195 0.02208 0.02216 0.02267 Eigenvalues --- 0.02283 0.02384 0.02463 0.02704 0.02831 Eigenvalues --- 0.03261 0.03364 0.03961 0.04241 0.04423 Eigenvalues --- 0.04473 0.04798 0.04914 0.05234 0.05324 Eigenvalues --- 0.05524 0.06065 0.06249 0.06941 0.07363 Eigenvalues --- 0.07954 0.08625 0.09109 0.09266 0.09952 Eigenvalues --- 0.10940 0.11522 0.12866 0.13439 0.14089 Eigenvalues --- 0.14601 0.15117 0.15300 0.15539 0.15844 Eigenvalues --- 0.15911 0.15948 0.15972 0.16007 0.16726 Eigenvalues --- 0.18016 0.18874 0.19390 0.19662 0.19781 Eigenvalues --- 0.21034 0.21613 0.21778 0.22102 0.22202 Eigenvalues --- 0.23068 0.23226 0.23439 0.23771 0.24377 Eigenvalues --- 0.24575 0.24928 0.25719 0.26128 0.26786 Eigenvalues --- 0.27862 0.28427 0.28966 0.29474 0.29610 Eigenvalues --- 0.31016 0.31557 0.33126 0.33897 0.34041 Eigenvalues --- 0.34344 0.34562 0.34601 0.34877 0.35160 Eigenvalues --- 0.35249 0.35411 0.35493 0.35529 0.35580 Eigenvalues --- 0.35781 0.35847 0.36139 0.36368 0.36572 Eigenvalues --- 0.37548 0.37958 0.38560 0.38914 0.40396 Eigenvalues --- 0.40620 0.41443 0.42445 0.43248 0.43665 Eigenvalues --- 0.44707 0.44914 0.46399 0.46717 0.47327 Eigenvalues --- 0.47910 0.48601 0.48968 0.50152 0.51135 Eigenvalues --- 0.52174 0.52729 0.52926 0.54232 0.59028 Eigenvalues --- 0.60909 0.65405 1.26662 Eigenvalue 1 is 3.82D-11 Eigenvector: D65 D63 D67 D66 D64 1 -0.32048 -0.31917 -0.28069 -0.21577 -0.21446 D68 D61 D17 D60 D62 1 -0.17598 -0.16424 0.16376 -0.15984 -0.15492 Eigenvalue 2 is 1.69D-06 Eigenvector: D34 D33 D35 D6 D13 1 0.24958 0.23920 0.22499 0.21939 0.21555 D7 D37 D36 D5 D31 1 0.20465 0.18862 0.17824 0.17067 0.17038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-1.80305231D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.05131 -0.00779 0.59424 0.39251 0.07235 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 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-0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D114 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00001 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 -0.00001 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.900547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927927 6.677699 2 9 0 -2.006164 10.812541 2.835526 3 9 0 2.413181 9.468293 0.000856 4 8 0 1.073029 8.393396 4.472337 5 7 0 1.116858 11.170589 5.083971 6 7 0 2.152651 10.907552 5.912745 7 7 0 2.697520 12.553334 4.460977 8 7 0 -0.511491 7.358074 6.486375 9 7 0 3.790020 4.281218 11.978013 10 6 0 3.071308 11.761287 5.500696 11 6 0 1.461822 12.147102 4.227199 12 6 0 -0.104896 10.396324 5.145682 13 6 0 -0.064357 9.169089 4.193968 14 6 0 -1.365208 8.319720 4.372532 15 6 0 -1.374018 7.104584 3.433816 16 6 0 -1.499537 7.859480 5.800695 17 6 0 -2.209280 7.235589 8.040800 18 6 0 -0.891016 7.006862 7.765458 19 6 0 2.997879 4.743542 11.268019 20 6 0 0.109585 6.428491 8.681386 21 6 0 -0.108412 6.397916 10.064242 22 6 0 0.832834 5.842957 10.916280 23 6 0 2.017447 5.315475 10.389363 24 6 0 2.251138 5.348190 9.010237 25 6 0 1.300409 5.901976 8.167180 26 6 0 0.063031 9.652207 2.751851 27 6 0 1.188625 9.324928 1.997872 28 6 0 1.314200 9.798898 0.702251 29 6 0 0.354161 10.599521 0.106112 30 6 0 -0.774449 10.932158 0.846915 31 6 0 -0.898431 10.457622 2.141436 32 1 0 4.042952 11.818931 5.970616 33 1 0 0.791041 12.526727 3.469994 34 1 0 0.903493 7.945453 5.320831 35 1 0 -2.219671 8.957461 4.136211 36 1 0 -2.757815 7.022009 8.946021 37 1 0 -1.011535 6.825017 10.485968 38 1 0 0.658256 5.824774 11.985831 39 1 0 3.169740 4.939584 8.604987 40 1 0 1.475126 5.923569 7.098008 41 1 0 1.961691 8.704695 2.431018 42 1 0 0.486821 10.952839 -0.909175 43 1 0 -1.557574 11.555483 0.432310 44 1 0 -0.946574 11.044995 4.901404 45 1 0 -0.209739 10.061737 6.178071 46 1 0 -0.495096 6.482300 3.614962 47 1 0 -2.270840 6.503549 3.600154 48 1 0 -1.365189 7.427042 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904784 0.000000 3 F 8.728031 5.419683 0.000000 4 O 4.648866 4.244154 4.790152 0.000000 5 N 5.472187 3.864838 5.515099 2.844085 0.000000 6 N 5.994988 5.174364 6.090138 3.092142 1.352376 7 N 7.660873 5.272295 5.430562 4.465891 2.190569 8 N 2.553168 5.243671 7.420828 2.763864 4.376475 9 N 9.348778 12.642745 13.124546 8.979266 10.106287 10 C 7.270106 5.812398 5.994930 4.048868 2.083856 11 C 6.606877 3.967964 5.093435 3.781741 1.344111 12 C 4.096407 3.020741 5.802689 2.419220 1.447750 13 C 4.035554 2.883906 4.879539 1.404576 2.488650 14 C 2.848971 2.997894 5.891264 2.441390 3.846330 15 C 3.717715 3.808740 5.631626 2.954251 5.045778 16 C 1.733181 4.215385 7.178842 2.944095 4.280498 17 C 1.717970 6.319076 9.539016 4.984777 5.940561 18 C 2.539575 6.327004 8.790074 4.077327 5.344021 19 C 8.191497 11.531701 12.231684 7.950332 9.115242 20 C 3.986027 7.607258 9.481485 4.743961 6.036844 21 C 4.704233 8.680133 10.819306 6.053689 7.005912 22 C 6.078554 9.902285 11.609782 6.934467 7.904439 23 C 6.760533 10.171904 11.194802 6.736224 7.952396 24 C 6.292502 9.279592 9.908101 5.590507 7.113543 25 C 4.975482 7.967032 8.980296 4.462145 6.107221 26 C 5.265364 2.373804 3.622844 2.358977 2.975705 27 C 6.429419 3.622338 2.346948 2.646524 3.596612 28 C 7.599836 4.074696 1.344996 4.030775 4.595644 29 C 7.843845 3.614722 2.351663 4.944460 5.068225 30 C 6.924226 2.342222 3.608282 4.796057 4.646131 31 C 5.600338 1.354548 4.065419 3.685211 3.637063 32 H 8.071115 6.887192 6.619644 4.774890 3.125461 33 H 6.764351 3.341458 4.901049 4.262468 2.133117 34 H 4.125916 4.781532 5.735881 0.974340 3.240854 35 H 2.849029 2.275673 6.231005 3.357532 4.114440 36 H 2.453820 7.229887 10.617885 6.047307 6.865803 37 H 4.432278 8.684406 11.342538 6.555073 7.252285 38 H 6.777195 10.756628 12.648898 7.951255 8.742067 39 H 7.114957 9.724623 9.752572 5.779604 7.445624 40 H 4.915003 7.361398 7.988404 3.627103 5.631690 41 H 6.571569 4.511154 2.587008 2.248024 3.719212 42 H 8.878013 4.500827 2.596708 5.987909 6.030104 43 H 7.363706 2.555121 4.506596 5.765473 5.379469 44 H 4.130222 2.333371 6.147301 3.360636 2.075297 45 H 3.542412 3.868263 6.737201 2.708945 2.046087 46 H 4.208224 4.652079 5.516883 2.616562 5.170729 47 H 3.467202 4.384304 6.609441 3.938741 5.954787 48 H 4.613288 3.474293 4.914472 3.348700 5.237441 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474986 6.433561 0.000000 9 N 9.131087 11.230640 7.624180 0.000000 10 C 1.320068 1.359438 5.761623 9.920868 0.000000 11 C 2.203359 1.321599 5.650897 11.285732 2.088322 12 C 2.438495 3.602090 3.345705 9.962210 3.475260 13 C 3.300238 4.376342 2.955476 9.966888 4.273104 14 C 4.630817 5.868310 2.474253 10.036395 5.727112 15 C 5.748482 6.879051 3.182189 10.375066 6.761494 16 C 4.758338 6.437577 1.302997 8.884967 6.017202 17 C 6.085916 8.072808 2.305152 7.760254 7.403964 18 C 5.283166 7.386510 1.379653 6.861986 6.590426 19 C 8.209043 10.364308 6.481942 1.159880 9.083840 20 C 5.648139 7.875465 2.463318 5.387405 6.879484 21 C 6.533311 8.784020 3.726326 4.831222 7.726728 22 C 7.240677 9.496164 4.871021 3.508740 8.328622 23 C 7.164476 9.380557 5.079473 2.595287 8.158320 24 C 6.364800 8.532827 4.247545 3.509170 7.356452 25 C 5.555590 7.741344 2.868503 4.831922 6.676656 26 C 3.991698 4.275299 4.420384 11.307521 4.588474 27 C 4.331313 4.332003 5.187057 11.480830 4.663702 28 C 5.392713 4.860916 6.538108 12.795205 5.473890 29 C 6.086579 5.317290 7.208612 13.880494 6.150945 30 C 5.850739 5.267278 6.681821 13.746662 6.093847 31 C 4.871787 4.764781 5.351207 12.525485 5.361250 32 H 2.099333 2.151405 6.395952 9.642090 1.080851 33 H 3.231523 2.148817 6.124550 12.221648 3.147898 34 H 3.268759 5.019008 1.925016 8.128759 4.392307 35 H 5.106479 6.100372 3.316503 10.930577 6.141475 36 H 6.957793 8.970610 3.347950 7.718747 8.264968 37 H 6.898807 9.103363 4.065826 5.634895 8.117223 38 H 8.059170 10.298327 5.827807 3.491500 9.117126 39 H 6.625654 8.681302 4.887645 3.492205 7.495462 40 H 5.167589 7.238920 2.525578 5.645396 6.259246 41 H 4.124496 4.412958 4.937199 10.679656 4.471792 42 H 7.022509 6.023894 8.283303 14.882918 6.958419 43 H 6.649869 5.944047 7.440715 14.656567 6.867128 44 H 3.262958 3.968435 4.036684 10.874852 4.124997 45 H 2.523229 4.196263 2.737864 9.113275 3.756671 46 H 5.645638 6.911295 3.002043 9.651300 6.644015 47 H 6.656620 7.875628 3.486516 10.576451 7.732685 48 H 6.074294 6.860929 4.184701 11.331258 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760470 2.549202 1.563818 0.000000 15 C 5.839387 3.921314 2.560317 1.535519 0.000000 16 C 5.443275 2.968104 2.521189 1.506491 2.487516 17 C 7.221046 4.774975 4.810118 3.917141 4.683922 18 C 6.669122 4.355418 4.256070 3.668842 4.359583 19 C 10.331762 8.891803 8.888473 8.909170 9.277000 20 C 7.373658 5.318919 5.260994 4.931327 5.495013 21 C 8.342053 6.338731 6.491645 6.137461 6.787023 22 C 9.213125 7.410282 7.553647 7.333920 7.902478 23 C 9.216947 7.603654 7.587303 7.527954 7.942454 24 C 8.350191 6.780070 6.569417 6.589102 6.879183 25 C 7.385872 5.594952 5.321938 5.229756 5.568084 26 C 3.218350 2.512437 1.526215 2.538109 3.003426 27 C 3.606828 3.567884 2.533196 3.629258 3.682255 28 C 4.238056 4.702641 3.806463 4.778928 4.684793 29 C 4.539305 5.064513 4.351076 5.133815 5.125895 30 C 4.231231 4.383471 3.849078 4.427618 4.658525 31 C 3.574290 3.107885 2.562984 3.125107 3.624816 32 H 3.132000 4.461947 5.200781 6.636757 7.616034 33 H 1.080473 2.854690 3.539714 4.812785 5.838529 34 H 4.377399 2.655993 1.924537 2.487238 3.074889 35 H 4.871908 2.749842 2.166450 1.092094 2.154446 36 H 8.144888 5.732936 5.869130 4.953808 5.683847 37 H 8.579876 6.488057 6.780936 6.303438 7.066994 38 H 10.040613 8.262512 8.509979 8.263261 8.882849 39 H 8.604088 7.243345 6.914130 7.064330 7.216230 40 H 6.853765 5.129677 4.619184 4.608390 4.789439 41 H 3.914883 3.808122 2.725532 3.871167 3.833134 42 H 5.362764 6.109103 5.433933 6.185446 6.093714 43 H 4.885484 5.066538 4.698366 5.102207 5.371520 44 H 2.733050 1.090352 2.190387 2.807506 4.226507 45 H 3.308892 1.090306 2.180510 2.762192 4.198956 46 H 6.024480 4.220776 2.782017 2.169589 1.092042 47 H 6.795267 4.715259 3.510882 2.171454 1.092338 48 H 5.800458 4.242326 2.824935 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734821 6.613603 5.702110 0.000000 20 C 3.596580 2.537497 1.474666 4.227525 0.000000 21 C 4.716909 3.034741 2.503536 3.719554 1.400267 22 C 5.972899 4.411605 3.775449 2.453539 2.420886 23 C 6.316408 5.202672 4.266711 1.435407 2.792118 24 C 5.538529 4.939373 3.764811 2.453731 2.421041 25 C 4.155932 3.756649 2.486865 3.720024 1.399888 26 C 3.866645 6.243110 5.748418 10.258335 6.749363 27 C 4.882132 7.240723 6.554646 10.497529 7.363628 28 C 6.137800 8.534622 7.908687 11.833294 8.745132 29 C 6.585765 8.991471 8.551213 12.879049 9.539006 30 C 5.874269 8.214338 7.955361 12.693653 9.079838 31 C 4.527897 6.848527 6.598290 11.451046 7.747318 32 H 6.813612 8.023907 7.121903 8.900325 7.202533 33 H 5.697553 7.608570 7.193694 11.236427 8.050557 34 H 2.451982 4.194222 3.174495 7.071614 3.771577 35 H 2.120062 4.267408 4.329157 9.789925 5.699100 36 H 3.489656 1.079783 2.208822 6.611437 2.940116 37 H 4.822867 2.753544 2.729243 4.584707 2.161171 38 H 6.859447 5.077049 4.648562 2.675473 3.403656 39 H 6.179968 5.875696 4.633378 2.675762 3.404002 40 H 3.778808 4.023071 2.686567 4.593498 2.150984 41 H 4.904000 7.143174 6.283059 9.739456 6.904962 42 H 7.650937 10.059272 9.629040 13.897655 10.610885 43 H 6.517926 8.773559 8.655016 13.585554 9.854579 44 H 3.355891 5.095274 4.951001 9.787789 6.059360 45 H 2.579909 3.931289 3.509444 8.029917 4.423689 46 H 2.771814 4.805613 4.202206 8.590310 5.102664 47 H 2.697376 4.501002 4.416673 9.468536 5.611683 48 H 3.440366 5.716446 5.412407 10.249495 6.538374 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789324 2.426804 1.399167 0.000000 25 C 2.414452 2.789204 2.407535 1.386114 0.000000 26 C 8.005677 9.042172 8.997698 7.904415 6.702322 27 C 8.678480 9.580642 9.337011 8.131214 7.056164 28 C 10.061679 10.963921 10.697466 9.471499 8.420888 29 C 10.818125 11.820058 11.680450 10.509922 9.377800 30 C 10.293788 11.396290 11.419287 10.342858 9.121076 31 C 8.937349 10.064308 10.147528 9.121761 7.867553 32 H 7.961093 8.395041 8.119294 7.370237 6.881627 33 H 9.047400 10.006083 10.068957 9.184638 8.136973 34 H 5.091048 5.977836 5.817877 4.708889 3.526335 35 H 6.793397 8.061468 8.385651 7.534661 6.162440 36 H 2.942659 4.262023 5.272439 5.281610 4.281384 37 H 1.084388 2.133379 3.385672 3.873478 3.402039 38 H 2.146806 1.083858 2.157659 3.408601 3.873037 39 H 3.873299 3.408707 2.157098 1.083982 2.147621 40 H 3.395753 3.872755 3.390709 2.142400 1.083568 41 H 8.238487 9.025715 8.650155 7.391619 6.418417 42 H 11.896113 12.886892 12.719262 11.529078 10.418894 43 H 11.021555 12.176232 12.282564 11.252449 9.997921 44 H 6.996625 8.149001 8.469387 7.717608 6.493448 45 H 5.341926 6.429283 6.724755 6.024500 4.851876 46 H 6.461413 7.448583 7.318938 6.159302 4.927809 47 H 6.817015 7.974640 8.117529 7.145079 5.828674 48 H 7.844017 8.946153 8.937930 7.824548 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825260 2.428925 1.384939 0.000000 30 C 2.443036 2.785956 2.380685 1.390395 0.000000 31 C 1.394887 2.378952 2.720461 2.394090 1.384319 32 H 5.558319 5.490894 6.267558 7.034668 7.088443 33 H 3.050999 3.546370 3.921116 3.901371 3.445860 34 H 3.196725 3.609197 4.993518 5.877001 5.634875 35 H 2.758596 4.040298 4.998834 5.055954 4.099702 36 H 7.296771 8.315924 9.604799 10.031300 9.209697 37 H 8.304473 9.118006 10.486855 11.128945 10.480274 38 H 10.013487 10.596777 11.980947 12.806968 12.337482 39 H 8.131400 8.173740 9.460930 10.592132 10.566705 40 H 5.897952 6.136995 7.479959 8.485736 8.320019 41 H 2.146072 1.081635 2.145963 3.402897 3.867484 42 H 3.908241 3.404930 2.147750 1.083161 2.162194 43 H 3.410145 3.868847 3.377210 2.162175 1.083382 44 H 2.753133 3.993520 4.929172 4.988505 4.059709 45 H 3.461373 4.469046 5.689998 6.121756 5.431184 46 H 3.332384 3.678374 4.770457 5.475836 5.247986 47 H 4.010065 4.742930 5.666540 5.989653 5.425135 48 H 2.668693 3.205917 3.956539 4.270611 3.875142 31 32 33 34 35 31 C 0.000000 32 H 6.397894 0.000000 33 H 2.983384 4.162812 0.000000 34 H 4.434691 5.028146 4.942299 0.000000 35 H 2.824055 7.125552 4.716767 3.490221 0.000000 36 H 7.846217 8.838208 8.537164 5.234494 5.212471 37 H 9.101639 8.418754 9.218604 5.621508 6.806345 38 H 10.990845 9.141602 10.837587 6.998546 8.928199 39 H 9.422116 7.418075 9.465258 4.995679 8.072116 40 H 7.124537 6.528403 7.565194 2.751933 5.623902 41 H 3.367033 5.153529 4.130112 3.169740 4.522761 42 H 3.386796 7.792798 4.663346 6.930437 6.063212 43 H 2.135622 7.880871 3.960661 6.556433 4.572414 44 H 2.822189 5.161158 2.695138 3.633983 2.562049 45 H 4.114055 4.606099 3.796238 2.540237 3.070578 46 H 4.258773 7.390711 6.181446 2.647047 3.061418 47 H 4.432388 8.586987 6.758013 3.887957 2.512302 48 H 3.076393 7.832983 5.641094 3.742181 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726876 2.457291 0.000000 39 H 6.291956 4.957419 4.303629 0.000000 40 H 4.747579 4.298181 4.956596 2.472030 0.000000 41 H 8.218907 8.789510 10.064161 7.331667 5.454559 42 H 11.095223 12.212013 13.878314 11.570504 9.507117 43 H 9.719889 11.124366 13.085671 11.528672 9.238358 44 H 5.985310 6.999985 8.945127 8.242367 6.076077 45 H 4.836753 5.447679 7.241225 6.599034 4.561742 46 H 5.816474 6.898904 8.475494 6.380544 4.040491 47 H 5.392981 7.007398 8.908419 7.556075 5.157870 48 H 6.714274 8.125762 9.936629 8.085535 5.700063 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950460 2.518395 0.000000 44 H 4.476362 5.985477 4.539463 0.000000 45 H 4.538401 7.176929 6.087833 1.771892 0.000000 46 H 3.518035 6.435658 6.082378 4.762033 4.411726 47 H 4.911847 6.909046 6.005499 4.906289 4.853298 48 H 3.564013 5.171794 4.573248 4.423875 4.756490 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729694 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659153029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234585612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000007 0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3659 3552. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 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 0.000001164 0.000000539 0.000001616 2 9 0.000000146 0.000001133 0.000001636 3 9 -0.000001666 -0.000000121 -0.000000360 4 8 -0.000000137 -0.000000254 -0.000001119 5 7 0.000002139 -0.000000616 0.000000870 6 7 0.000001472 0.000000324 -0.000000244 7 7 0.000003674 -0.000001334 0.000000359 8 7 -0.000000595 0.000000667 -0.000001367 9 7 -0.000001554 -0.000002984 -0.000002513 10 6 0.000002621 -0.000002399 -0.000000345 11 6 0.000001533 -0.000000752 -0.000001335 12 6 0.000001225 -0.000000568 0.000000362 13 6 -0.000000117 -0.000000559 0.000001119 14 6 -0.000001573 0.000000444 0.000001384 15 6 -0.000001363 0.000001614 0.000000513 16 6 0.000000582 0.000001897 0.000000676 17 6 0.000000159 0.000001673 0.000000963 18 6 -0.000001118 0.000001051 0.000001319 19 6 0.000001884 -0.000002991 -0.000001154 20 6 0.000000174 -0.000000215 -0.000001730 21 6 0.000000240 -0.000000476 0.000001866 22 6 0.000000126 -0.000000760 -0.000000677 23 6 -0.000000015 -0.000001503 -0.000001682 24 6 -0.000000306 -0.000001890 -0.000000968 25 6 0.000000019 -0.000000963 -0.000000489 26 6 0.000000445 0.000001309 0.000001494 27 6 0.000001207 -0.000000524 -0.000002202 28 6 -0.000002411 -0.000000350 -0.000000277 29 6 -0.000000363 0.000000228 0.000001103 30 6 0.000000396 0.000001438 -0.000000413 31 6 -0.000002181 0.000002245 0.000000932 32 1 0.000001746 -0.000002364 -0.000001496 33 1 0.000000831 0.000000523 0.000000164 34 1 0.000000060 -0.000000726 -0.000000295 35 1 -0.000000797 0.000002382 0.000000525 36 1 -0.000000221 0.000001511 0.000000675 37 1 0.000000849 0.000000146 0.000000705 38 1 0.000000627 -0.000000987 -0.000000431 39 1 -0.000001383 -0.000002139 -0.000001796 40 1 -0.000000901 -0.000000861 -0.000001295 41 1 -0.000001451 -0.000000782 -0.000000504 42 1 -0.000001076 0.000000648 0.000000496 43 1 0.000000238 0.000001856 0.000001236 44 1 0.000001290 0.000001785 0.000000593 45 1 0.000000704 -0.000000507 0.000000433 46 1 -0.000002071 0.000000802 0.000000371 47 1 -0.000002210 0.000001872 0.000000789 48 1 -0.000002046 0.000001541 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003674 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 0.000001912 RMS 0.000000485 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= 2.18D-10 DEPred=-2.90D-11 R=-7.53D+00 Trust test=-7.53D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00252 0.00439 0.00476 Eigenvalues --- 0.00579 0.00784 0.00889 0.00924 0.01014 Eigenvalues --- 0.01521 0.01636 0.01742 0.01835 0.01854 Eigenvalues --- 0.01992 0.02043 0.02091 0.02102 0.02140 Eigenvalues --- 0.02169 0.02175 0.02213 0.02220 0.02272 Eigenvalues --- 0.02308 0.02393 0.02503 0.02610 0.02789 Eigenvalues --- 0.02823 0.03182 0.03444 0.03823 0.04146 Eigenvalues --- 0.04344 0.04760 0.04969 0.05365 0.05464 Eigenvalues --- 0.05574 0.05760 0.05951 0.06641 0.07092 Eigenvalues --- 0.07234 0.08172 0.08243 0.09006 0.10185 Eigenvalues --- 0.10396 0.11974 0.12662 0.13040 0.14161 Eigenvalues --- 0.14346 0.14520 0.15365 0.15663 0.15785 Eigenvalues --- 0.15928 0.15965 0.16022 0.16083 0.16269 Eigenvalues --- 0.17060 0.17784 0.18560 0.19377 0.20270 Eigenvalues --- 0.20943 0.21635 0.21802 0.21903 0.22243 Eigenvalues --- 0.22840 0.23090 0.23504 0.23577 0.23957 Eigenvalues --- 0.24359 0.24989 0.25548 0.25813 0.26992 Eigenvalues --- 0.27311 0.28129 0.28379 0.29255 0.30094 Eigenvalues --- 0.31247 0.31854 0.32594 0.33834 0.34020 Eigenvalues --- 0.34427 0.34453 0.34806 0.35057 0.35249 Eigenvalues --- 0.35404 0.35460 0.35516 0.35537 0.35630 Eigenvalues --- 0.35882 0.35946 0.36128 0.36487 0.36662 Eigenvalues --- 0.37024 0.37279 0.38350 0.39337 0.39710 Eigenvalues --- 0.40724 0.41810 0.42923 0.43449 0.43942 Eigenvalues --- 0.44720 0.45818 0.46296 0.46618 0.47058 Eigenvalues --- 0.48186 0.49008 0.49272 0.49943 0.50758 Eigenvalues --- 0.52078 0.52156 0.52963 0.54158 0.59967 Eigenvalues --- 0.60884 0.65196 1.27792 Eigenvalue 1 is 1.18D-09 Eigenvector: D65 D63 D61 D33 D62 1 -0.21551 -0.18881 -0.17831 -0.17622 -0.17615 D66 D34 D35 D55 D36 1 -0.17424 -0.16616 -0.15916 -0.15032 -0.15026 Eigenvalue 2 is 9.26D-06 Eigenvector: D57 D54 D13 D59 D56 1 -0.23723 -0.23682 0.22911 -0.22575 -0.22534 D58 D55 D60 D62 D61 1 -0.21089 -0.21048 -0.20194 -0.19046 -0.17560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-1.31286586D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01662 0.05471 0.07385 0.53557 0.31924 Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00001 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 -0.00001 0.00000 -0.00001 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00001 1.86047 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91344 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10967 0.00000 -0.00001 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00001 0.00000 0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00001 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10126 0.00000 0.00000 0.00000 0.00001 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14769 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 A85 3.14180 0.00000 0.00001 0.00000 0.00001 3.14182 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D2 3.12757 0.00000 0.00000 0.00000 0.00000 3.12757 D3 0.00806 0.00000 0.00000 0.00000 -0.00001 0.00805 D4 -3.11317 0.00000 0.00001 0.00000 0.00000 -3.11317 D5 1.26609 0.00000 -0.00001 -0.00001 -0.00002 1.26608 D6 -0.84722 0.00000 -0.00001 -0.00001 -0.00002 -0.84724 D7 -2.94834 0.00000 -0.00001 -0.00001 -0.00002 -2.94836 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08677 0.00000 -0.00001 0.00001 0.00000 3.08677 D10 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D11 -3.13996 0.00000 0.00002 0.00000 0.00001 -3.13995 D12 -3.08142 0.00000 0.00001 -0.00001 0.00000 -3.08142 D13 0.06781 0.00000 0.00002 -0.00001 0.00001 0.06782 D14 -1.58157 0.00000 -0.00001 0.00000 -0.00001 -1.58158 D15 2.56003 0.00000 -0.00001 0.00000 -0.00001 2.56002 D16 0.51640 0.00000 -0.00001 0.00000 -0.00001 0.51639 D17 1.48722 0.00000 -0.00002 0.00001 -0.00001 1.48721 D18 -0.65437 0.00000 -0.00002 0.00001 -0.00001 -0.65438 D19 -2.69799 0.00000 -0.00002 0.00001 -0.00001 -2.69801 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00082 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D26 -0.00855 0.00000 -0.00001 0.00000 -0.00001 -0.00855 D27 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13579 D28 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D29 -3.13625 0.00000 -0.00001 0.00000 -0.00001 -3.13626 D30 0.95379 0.00000 -0.00002 0.00000 -0.00002 0.95377 D31 3.07584 0.00000 -0.00002 0.00000 -0.00002 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-0.01466 0.00000 0.00000 0.00000 0.00001 -0.01465 D70 3.13760 0.00000 0.00001 0.00000 0.00002 3.13761 D71 3.10452 0.00000 -0.00001 0.00000 -0.00001 3.10451 D72 -0.02641 0.00000 0.00000 0.00000 0.00001 -0.02640 D73 2.83189 0.00000 0.00001 -0.00001 0.00000 2.83189 D74 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30745 D75 -0.32085 0.00000 0.00000 -0.00001 -0.00001 -0.32086 D76 2.82300 0.00000 -0.00001 0.00000 -0.00002 2.82298 D77 3.13269 0.00000 -0.00001 0.00000 -0.00001 3.13269 D78 -0.02737 0.00000 -0.00001 0.00000 -0.00001 -0.02738 D79 -0.01114 0.00000 0.00000 0.00000 -0.00001 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13634 0.00000 0.00001 0.00000 0.00001 -3.13633 D82 -0.00132 0.00000 0.00001 0.00000 0.00001 -0.00131 D83 0.00747 0.00000 0.00001 0.00000 0.00001 0.00748 D84 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11608 0.00000 -0.00001 0.00000 -0.00001 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13788 0.00000 0.00002 0.00000 0.00002 3.13789 D90 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D94 0.00330 0.00000 -0.00001 0.00000 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 -0.00001 -0.00396 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13837 D100 0.00338 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00178 0.00000 0.00001 0.00000 0.00001 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13912 0.00000 -0.00001 0.00000 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00212 0.00000 -0.00001 0.00000 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 -0.00001 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00001 0.00000 0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.418810D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927890 6.677679 2 9 0 -2.006185 10.812520 2.835526 3 9 0 2.413173 9.468329 0.000844 4 8 0 1.073028 8.393386 4.472318 5 7 0 1.116871 11.170566 5.083985 6 7 0 2.152644 10.907527 5.912782 7 7 0 2.697558 12.553288 4.461008 8 7 0 -0.511490 7.358098 6.486380 9 7 0 3.790008 4.281194 11.977996 10 6 0 3.071319 11.761246 5.500741 11 6 0 1.461859 12.147068 4.227210 12 6 0 -0.104896 10.396315 5.145678 13 6 0 -0.064359 9.169082 4.193959 14 6 0 -1.365212 8.319713 4.372525 15 6 0 -1.374015 7.104571 3.433819 16 6 0 -1.499540 7.859480 5.800690 17 6 0 -2.209290 7.235581 8.040793 18 6 0 -0.891020 7.006882 7.765461 19 6 0 2.997881 4.743543 11.268004 20 6 0 0.109587 6.428522 8.681390 21 6 0 -0.108409 6.397939 10.064250 22 6 0 0.832843 5.842978 10.916280 23 6 0 2.017454 5.315499 10.389357 24 6 0 2.251146 5.348228 9.010234 25 6 0 1.300416 5.902020 8.167181 26 6 0 0.063025 9.652210 2.751843 27 6 0 1.188620 9.324936 1.997859 28 6 0 1.314186 9.798914 0.702241 29 6 0 0.354143 10.599534 0.106109 30 6 0 -0.774468 10.932161 0.846914 31 6 0 -0.898448 10.457620 2.141433 32 1 0 4.042954 11.818886 5.970678 33 1 0 0.791089 12.526698 3.469996 34 1 0 0.903506 7.945452 5.320820 35 1 0 -2.219673 8.957457 4.136195 36 1 0 -2.757835 7.021991 8.946006 37 1 0 -1.011533 6.825031 10.485982 38 1 0 0.658266 5.824788 11.985832 39 1 0 3.169746 4.939626 8.604977 40 1 0 1.475133 5.923622 7.098010 41 1 0 1.961685 8.704701 2.431001 42 1 0 0.486799 10.952857 -0.909175 43 1 0 -1.557595 11.555485 0.432310 44 1 0 -0.946557 11.045003 4.901385 45 1 0 -0.209764 10.061723 6.178063 46 1 0 -0.495102 6.482281 3.614990 47 1 0 -2.270846 6.503545 3.600144 48 1 0 -1.365164 7.427019 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904777 0.000000 3 F 8.728041 5.419686 0.000000 4 O 4.648879 4.244154 4.790153 0.000000 5 N 5.472205 3.864874 5.515100 2.844080 0.000000 6 N 5.994992 5.174398 6.090171 3.092154 1.352376 7 N 7.660891 5.272349 5.430554 4.465872 2.190568 8 N 2.553166 5.243651 7.420842 2.763868 4.376435 9 N 9.348776 12.642739 13.124565 8.979272 10.106261 10 C 7.270114 5.812444 5.994956 4.048865 2.083856 11 C 6.606901 3.968014 5.093409 3.781719 1.344111 12 C 4.096428 3.020750 5.802684 2.419223 1.447752 13 C 4.035564 2.883907 4.879542 1.404577 2.488652 14 C 2.848971 2.997882 5.891273 2.441392 3.846332 15 C 3.717698 3.808737 5.631647 2.954241 5.045778 16 C 1.733181 4.215369 7.178853 2.944101 4.280487 17 C 1.717969 6.319062 9.539030 4.984791 5.940553 18 C 2.539573 6.326985 8.790090 4.077336 5.343988 19 C 8.191496 11.531689 12.231696 7.950331 9.115203 20 C 3.986025 7.607238 9.481498 4.743964 6.036798 21 C 4.704243 8.680123 10.819325 6.053702 7.005877 22 C 6.078562 9.902273 11.609795 6.934473 7.904399 23 C 6.760532 10.171887 11.194810 6.736222 7.952348 24 C 6.292495 9.279567 9.908107 5.590495 7.113482 25 C 4.975473 7.967005 8.980303 4.462132 6.107157 26 C 5.265372 2.373805 3.622845 2.358977 2.975716 27 C 6.429430 3.622343 2.346947 2.646524 3.596619 28 C 7.599841 4.074698 1.344996 4.030774 4.595655 29 C 7.843845 3.614723 2.351661 4.944457 5.068243 30 C 6.924226 2.342225 3.608281 4.796058 4.646157 31 C 5.600338 1.354548 4.065421 3.685213 3.637089 32 H 8.071118 6.887237 6.619684 4.774892 3.125460 33 H 6.764380 3.341512 4.900999 4.262441 2.133117 34 H 4.125937 4.781534 5.735886 0.974340 3.240829 35 H 2.849040 2.275649 6.231001 3.357534 4.114449 36 H 2.453816 7.229872 10.617900 6.047323 6.865801 37 H 4.432301 8.684405 11.342564 6.555097 7.252265 38 H 6.777208 10.756620 12.648914 7.951265 8.742034 39 H 7.114943 9.724594 9.752572 5.779582 7.445556 40 H 4.914987 7.361363 7.988405 3.627076 5.631613 41 H 6.571578 4.511157 2.587012 2.248022 3.719210 42 H 8.878012 4.500828 2.596705 5.987906 6.030121 43 H 7.363707 2.555127 4.506593 5.765475 5.379499 44 H 4.130271 2.333374 6.147274 3.360639 2.075293 45 H 3.542416 3.868253 6.737206 2.708960 2.046094 46 H 4.208189 4.652086 5.516937 2.616556 5.170728 47 H 3.467181 4.384285 6.609458 3.938740 5.954788 48 H 4.613282 3.474303 4.914476 3.348673 5.237442 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474938 6.433515 0.000000 9 N 9.131050 11.230587 7.624177 0.000000 10 C 1.320068 1.359438 5.761573 9.920813 0.000000 11 C 2.203361 1.321601 5.650857 11.285696 2.088325 12 C 2.438498 3.602090 3.345678 9.962206 3.475262 13 C 3.300250 4.376340 2.955466 9.966887 4.273110 14 C 4.630819 5.868312 2.474253 10.036390 5.727113 15 C 5.748483 6.879050 3.182193 10.375045 6.761493 16 C 4.758319 6.437562 1.302995 8.884963 6.017184 17 C 6.085892 8.072795 2.305154 7.760255 7.403941 18 C 5.283118 7.386468 1.379654 6.861986 6.590377 19 C 8.208991 10.364241 6.481938 1.159880 9.083770 20 C 5.648076 7.875403 2.463315 5.387404 6.879414 21 C 6.533255 8.783967 3.726330 4.831220 7.726665 22 C 7.240616 9.496102 4.871020 3.508737 8.328549 23 C 7.164410 9.380482 5.079469 2.595286 8.158238 24 C 6.364724 8.532738 4.247537 3.509170 7.356360 25 C 5.555511 7.741258 2.868494 4.831921 6.676566 26 C 3.991725 4.275309 4.420382 11.307524 4.588498 27 C 4.331346 4.332003 5.187065 11.480840 4.663727 28 C 5.392752 4.860928 6.538114 12.795217 5.473926 29 C 6.086618 5.317321 7.208611 13.880500 6.150990 30 C 5.850779 5.267323 6.681815 13.746665 6.093896 31 C 4.871823 4.764821 5.351199 12.525487 5.361291 32 H 2.099333 2.151403 6.395900 9.642026 1.080850 33 H 3.231525 2.148822 6.124517 12.221617 3.147903 34 H 3.268739 5.018969 1.925027 8.128757 4.392274 35 H 5.106486 6.100383 3.316505 10.930579 6.141484 36 H 6.957775 8.970605 3.347954 7.718755 8.264952 37 H 6.898764 9.103328 4.065836 5.634892 8.117175 38 H 8.059115 10.298271 5.827808 3.491497 9.117059 39 H 6.625576 8.681203 4.887634 3.492208 7.495363 40 H 5.167504 7.238823 2.525567 5.645395 6.259148 41 H 4.124525 4.412942 4.937209 10.679667 4.471807 42 H 7.022550 6.023928 8.283303 14.882925 6.958467 43 H 6.649910 5.944102 7.440709 14.656570 6.867181 44 H 3.262954 3.968429 4.036677 10.874861 4.124992 45 H 2.523238 4.196271 2.737825 9.113282 3.756680 46 H 5.645637 6.911292 3.002033 9.651261 6.644012 47 H 6.656622 7.875628 3.486538 10.576445 7.732685 48 H 6.074297 6.860929 4.184700 11.331228 6.938516 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760472 2.549203 1.563819 0.000000 15 C 5.839386 3.921314 2.560316 1.535518 0.000000 16 C 5.443265 2.968098 2.521187 1.506491 2.487514 17 C 7.221042 4.774977 4.810123 3.917142 4.683915 18 C 6.669091 4.355400 4.256066 3.668842 4.359582 19 C 10.331714 8.891790 8.888466 8.909164 9.276982 20 C 7.373610 5.318895 5.260985 4.931324 5.495009 21 C 8.342017 6.338720 6.491647 6.137467 6.787025 22 C 9.213081 7.410269 7.553644 7.333921 7.902472 23 C 9.216890 7.603633 7.587292 7.527948 7.942440 24 C 8.350121 6.780037 6.569398 6.589090 6.879167 25 C 7.385801 5.594914 5.321917 5.229744 5.568072 26 C 3.218348 2.512436 1.526217 2.538112 3.003437 27 C 3.606812 3.567884 2.533200 3.629265 3.682267 28 C 4.238047 4.702638 3.806464 4.778932 4.684808 29 C 4.539314 5.064510 4.351075 5.133816 5.125909 30 C 4.231260 4.383472 3.849080 4.427617 4.658538 31 C 3.574319 3.107888 2.562986 3.125105 3.624825 32 H 3.132001 4.461949 5.200789 6.636758 7.616033 33 H 1.080475 2.854685 3.539703 4.812786 5.838531 34 H 4.377364 2.655988 1.924538 2.487250 3.074891 35 H 4.871918 2.749846 2.166449 1.092096 2.154450 36 H 8.144892 5.732944 5.869136 4.953808 5.683836 37 H 8.579858 6.488059 6.780949 6.303453 7.067004 38 H 10.040577 8.262505 8.509981 8.263266 8.882845 39 H 8.604007 7.243306 6.914103 7.064311 7.216206 40 H 6.853681 5.129627 4.619151 4.608371 4.789424 41 H 3.914854 3.808120 2.725533 3.871172 3.833139 42 H 5.362774 6.109099 5.433931 6.185446 6.093728 43 H 4.885524 5.066542 4.698370 5.102208 5.371535 44 H 2.733043 1.090353 2.190389 2.807520 4.226520 45 H 3.308899 1.090307 2.180508 2.762177 4.198940 46 H 6.024477 4.220773 2.782022 2.169587 1.092042 47 H 6.795267 4.715260 3.510881 2.171454 1.092338 48 H 5.800458 4.242325 2.824927 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734816 6.613605 5.702110 0.000000 20 C 3.596577 2.537499 1.474666 4.227525 0.000000 21 C 4.716915 3.034753 2.503542 3.719555 1.400271 22 C 5.972901 4.411615 3.775452 2.453540 2.420887 23 C 6.316403 5.202676 4.266711 1.435406 2.792119 24 C 5.538520 4.939373 3.764810 2.453729 2.421042 25 C 4.155921 3.756646 2.486863 3.720022 1.399888 26 C 3.866646 6.243116 5.748419 10.258332 6.749360 27 C 4.882139 7.240735 6.554655 10.497532 7.363634 28 C 6.137804 8.534630 7.908695 11.833298 8.745137 29 C 6.585764 8.991472 8.551213 12.879048 9.539004 30 C 5.874266 8.214336 7.955356 12.693649 9.079831 31 C 4.527891 6.848524 6.598283 11.451041 7.747309 32 H 6.813591 8.023878 7.121848 8.900243 7.202455 33 H 5.697547 7.608573 7.193669 11.236386 8.050517 34 H 2.451998 4.194242 3.174509 7.071608 3.771580 35 H 2.120068 4.267417 4.329161 9.789926 5.699102 36 H 3.489657 1.079784 2.208826 6.611450 2.940126 37 H 4.822883 2.753566 2.729254 4.584709 2.161177 38 H 6.859452 5.077061 4.648566 2.675475 3.403657 39 H 6.179952 5.875691 4.633374 2.675761 3.404001 40 H 3.778792 4.023065 2.686563 4.593495 2.150984 41 H 4.904007 7.143186 6.283071 9.739461 6.904971 42 H 7.650936 10.059273 9.629040 13.897655 10.610883 43 H 6.517923 8.773556 8.655011 13.585550 9.854571 44 H 3.355905 5.095300 4.951004 9.787790 6.059355 45 H 2.579885 3.931278 3.509415 8.029914 4.423661 46 H 2.771797 4.805584 4.202186 8.590272 5.102642 47 H 2.697383 4.501003 4.416688 9.468535 5.611697 48 H 3.440366 5.716444 5.412405 10.249467 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426803 1.399165 0.000000 25 C 2.414454 2.789203 2.407533 1.386114 0.000000 26 C 8.005682 9.042173 8.997692 7.904403 6.702309 27 C 8.678493 9.580649 9.337011 8.131209 7.056159 28 C 10.061690 10.963928 10.697467 9.471496 8.420885 29 C 10.818129 11.820058 11.680446 10.509913 9.377790 30 C 10.293788 11.396287 11.419279 10.342845 9.121062 31 C 8.937348 10.064304 10.147519 9.121746 7.867536 32 H 7.961018 8.394955 8.119201 7.370136 6.881529 33 H 9.047373 10.006048 10.068908 9.184576 8.136911 34 H 5.091060 5.977840 5.817869 4.708873 3.526319 35 H 6.793409 8.061476 8.385651 7.534654 6.162432 36 H 2.942681 4.262044 5.272453 5.281619 4.281390 37 H 1.084389 2.133379 3.385674 3.873481 3.402043 38 H 2.146805 1.083858 2.157661 3.408601 3.873037 39 H 3.873300 3.408707 2.157097 1.083981 2.147619 40 H 3.395756 3.872755 3.390706 2.142399 1.083568 41 H 8.238502 9.025724 8.650157 7.391617 6.418416 42 H 11.896117 12.886893 12.719259 11.529070 10.418885 43 H 11.021555 12.176229 12.282556 11.252436 9.997906 44 H 6.996633 8.149006 8.469381 7.717590 6.493426 45 H 5.341913 6.429272 6.724740 6.024475 4.851841 46 H 6.461393 7.448556 7.318905 6.159270 4.927782 47 H 6.817033 7.974652 8.117535 7.145084 5.828684 48 H 7.844015 8.946142 8.937908 7.824521 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384936 0.000000 30 C 2.443036 2.785958 2.380684 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558346 5.490929 6.267605 7.034722 7.088497 33 H 3.050984 3.546336 3.921084 3.901361 3.445878 34 H 3.196728 3.609201 4.993520 5.877002 5.634879 35 H 2.758591 4.040295 4.998825 5.055941 4.099688 36 H 7.296777 8.315937 9.604807 10.031301 9.209694 37 H 8.304488 9.118028 10.486874 11.128958 10.480284 38 H 10.013492 10.596788 11.980957 12.806971 12.337483 39 H 8.131380 8.173727 9.460920 10.592117 10.566686 40 H 5.897930 6.136983 7.479950 8.485720 8.319998 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753118 3.993503 4.929148 4.988480 4.059690 45 H 3.461372 4.469053 5.690001 6.121752 5.431179 46 H 3.332413 3.678412 4.770501 5.475877 5.248021 47 H 4.010069 4.742939 5.666547 5.989655 5.425133 48 H 2.668696 3.205913 3.956540 4.270621 3.875159 31 32 33 34 35 31 C 0.000000 32 H 6.397938 0.000000 33 H 2.983404 4.162815 0.000000 34 H 4.434695 5.028115 4.942267 0.000000 35 H 2.824039 7.125560 4.716778 3.490234 0.000000 36 H 7.846214 8.838185 8.537174 5.234517 5.212478 37 H 9.101647 8.418693 9.218596 5.621532 6.806368 38 H 10.990845 9.141521 10.837560 6.998553 8.928211 39 H 9.422094 7.417968 9.465184 4.995651 8.072102 40 H 7.124512 6.528301 7.565118 2.751901 5.623886 41 H 3.367037 5.153555 4.130068 3.169740 4.522757 42 H 3.386795 7.792857 4.663337 6.930438 6.063199 43 H 2.135623 7.880929 3.960696 6.556438 4.572402 44 H 2.822174 5.161152 2.695126 3.633988 2.562068 45 H 4.114049 4.606109 3.796239 2.540243 3.070564 46 H 4.258799 7.390709 6.181447 2.647042 3.061420 47 H 4.432383 8.586987 6.758014 3.887972 2.512300 48 H 3.076406 7.832983 5.641098 3.742168 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291961 4.957422 4.303629 0.000000 40 H 4.747581 4.298186 4.956596 2.472026 0.000000 41 H 8.218922 8.789534 10.064174 7.331656 5.454549 42 H 11.095222 12.212025 13.878318 11.570490 9.507104 43 H 9.719885 11.124374 13.085671 11.528653 9.238337 44 H 5.985342 7.000008 8.945138 8.242341 6.076042 45 H 4.836749 5.447676 7.241220 6.599006 4.561694 46 H 5.816441 6.898893 8.475468 6.380508 4.040465 47 H 5.392975 7.007424 8.908432 7.556073 5.157880 48 H 6.714268 8.125773 9.936621 8.085497 5.700036 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476347 5.985450 4.539448 0.000000 45 H 4.538410 7.176926 6.087828 1.771895 0.000000 46 H 3.518066 6.435701 6.082412 4.762044 4.411708 47 H 4.911854 6.909048 6.005498 4.906304 4.853283 48 H 3.563995 5.171805 4.573272 4.423889 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729697 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662799966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238232735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000008 0.000003 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3665 3477. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1282 226. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 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 0.000000623 0.000002030 0.000001331 2 9 0.000000481 0.000001837 0.000001250 3 9 -0.000001952 -0.000000653 -0.000000582 4 8 -0.000000485 0.000000138 -0.000000405 5 7 0.000000729 -0.000001242 0.000001014 6 7 0.000001544 -0.000000922 -0.000000776 7 7 0.000002467 -0.000001257 -0.000000292 8 7 0.000000001 0.000000187 -0.000000398 9 7 0.000000106 -0.000003219 -0.000001645 10 6 0.000001574 -0.000001590 -0.000001126 11 6 0.000002568 -0.000000289 -0.000000230 12 6 0.000001419 0.000000264 0.000000065 13 6 0.000000334 -0.000000052 -0.000000049 14 6 -0.000000947 0.000001698 0.000000847 15 6 -0.000001902 0.000001382 0.000000445 16 6 -0.000001191 0.000001778 0.000000019 17 6 0.000000303 0.000001275 0.000000660 18 6 -0.000000659 0.000000428 0.000001435 19 6 0.000000218 -0.000002566 -0.000001505 20 6 -0.000000041 0.000000101 0.000000833 21 6 0.000000600 -0.000000373 -0.000000570 22 6 -0.000000220 -0.000000883 -0.000000596 23 6 -0.000000186 -0.000001543 -0.000000530 24 6 -0.000000394 -0.000001788 -0.000002086 25 6 -0.000000454 -0.000001088 -0.000000968 26 6 -0.000000354 0.000000411 0.000000247 27 6 -0.000001435 0.000000046 0.000000153 28 6 -0.000000117 -0.000000530 -0.000000142 29 6 -0.000001314 0.000001116 0.000000060 30 6 -0.000000451 0.000001451 0.000000548 31 6 0.000000238 0.000000851 0.000001219 32 1 0.000002422 -0.000002484 -0.000001087 33 1 0.000001963 0.000000055 0.000000584 34 1 -0.000000379 -0.000000367 -0.000000557 35 1 -0.000000130 0.000001138 0.000001317 36 1 0.000000541 0.000001432 0.000000821 37 1 0.000001248 0.000000055 0.000000100 38 1 0.000000870 -0.000001114 -0.000000494 39 1 -0.000001013 -0.000002286 -0.000001697 40 1 -0.000001074 -0.000000956 -0.000000959 41 1 -0.000001051 -0.000000551 -0.000000639 42 1 -0.000000946 0.000000782 0.000000267 43 1 -0.000000123 0.000001854 0.000001225 44 1 0.000001201 0.000000685 0.000001037 45 1 0.000001367 0.000000460 0.000000413 46 1 -0.000001995 0.000000780 -0.000000020 47 1 -0.000002072 0.000001971 0.000000800 48 1 -0.000001931 0.000001551 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001061 RMS 0.000000220 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= -2.60D-10 DEPred=-2.42D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00050 0.00320 0.00491 0.00723 Eigenvalues --- 0.00818 0.01093 0.01157 0.01224 0.01342 Eigenvalues --- 0.01582 0.01728 0.01817 0.01911 0.02007 Eigenvalues --- 0.02032 0.02101 0.02123 0.02150 0.02163 Eigenvalues --- 0.02180 0.02195 0.02240 0.02282 0.02316 Eigenvalues --- 0.02398 0.02549 0.02726 0.02778 0.02859 Eigenvalues --- 0.03135 0.03424 0.03874 0.04158 0.04223 Eigenvalues --- 0.04538 0.05002 0.05201 0.05457 0.05522 Eigenvalues --- 0.05758 0.06115 0.06261 0.06872 0.07405 Eigenvalues --- 0.07793 0.08541 0.09213 0.09268 0.10520 Eigenvalues --- 0.11151 0.12184 0.12494 0.13728 0.14159 Eigenvalues --- 0.14485 0.14967 0.15264 0.15603 0.15692 Eigenvalues --- 0.15919 0.15961 0.15973 0.16078 0.17257 Eigenvalues --- 0.17297 0.18515 0.18988 0.20570 0.20637 Eigenvalues --- 0.21320 0.21460 0.21937 0.22214 0.22790 Eigenvalues --- 0.23008 0.23182 0.23448 0.23813 0.24186 Eigenvalues --- 0.24841 0.25187 0.25861 0.26803 0.27811 Eigenvalues --- 0.27938 0.28530 0.29442 0.30329 0.31074 Eigenvalues --- 0.31450 0.32446 0.33880 0.34214 0.34412 Eigenvalues --- 0.34581 0.34808 0.34877 0.35228 0.35300 Eigenvalues --- 0.35387 0.35505 0.35541 0.35562 0.35680 Eigenvalues --- 0.35817 0.36089 0.36457 0.36623 0.36972 Eigenvalues --- 0.37416 0.38018 0.38659 0.40039 0.40434 Eigenvalues --- 0.41493 0.42669 0.43240 0.43995 0.44588 Eigenvalues --- 0.45376 0.46060 0.46437 0.46879 0.47291 Eigenvalues --- 0.48405 0.48800 0.49996 0.50213 0.51260 Eigenvalues --- 0.52171 0.52495 0.53461 0.54032 0.59859 Eigenvalues --- 0.61292 0.65359 1.28231 Eigenvalue 1 is 3.59D-09 Eigenvector: D56 D55 D62 D59 D54 1 -0.30306 -0.28798 -0.28759 -0.27815 -0.27611 D61 D58 D60 D57 D94 1 -0.27251 -0.26307 -0.26065 -0.25120 -0.11167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-2.58118143D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01670 0.01257 0.05523 0.00726 0.90824 Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71252 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91280 A4 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11320 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95448 0.00000 0.00000 0.00000 0.00001 1.95449 A16 1.90044 0.00000 0.00000 -0.00001 0.00000 1.90044 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 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0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.811194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927948 6.677703 2 9 0 -2.006181 10.812532 2.835489 3 9 0 2.413194 9.468247 0.000876 4 8 0 1.073016 8.393419 4.472340 5 7 0 1.116849 11.170583 5.084008 6 7 0 2.152598 10.907530 5.912832 7 7 0 2.697563 12.553292 4.461081 8 7 0 -0.511510 7.358095 6.486370 9 7 0 3.790053 4.281183 11.977923 10 6 0 3.071290 11.761240 5.500817 11 6 0 1.461864 12.147091 4.227244 12 6 0 -0.104923 10.396337 5.145674 13 6 0 -0.064378 9.169098 4.193966 14 6 0 -1.365235 8.319719 4.372522 15 6 0 -1.374018 7.104579 3.433812 16 6 0 -1.499561 7.859492 5.800690 17 6 0 -2.209293 7.235620 8.040804 18 6 0 -0.891029 7.006901 7.765463 19 6 0 2.997921 4.743538 11.267940 20 6 0 0.109585 6.428529 8.681382 21 6 0 -0.108395 6.397932 10.064247 22 6 0 0.832871 5.842969 10.916262 23 6 0 2.017477 5.315495 10.389318 24 6 0 2.251147 5.348228 9.010192 25 6 0 1.300409 5.902029 8.167156 26 6 0 0.063020 9.652208 2.751847 27 6 0 1.188620 9.324909 1.997882 28 6 0 1.314205 9.798858 0.702254 29 6 0 0.354168 10.599469 0.106097 30 6 0 -0.774444 10.932126 0.846887 31 6 0 -0.898437 10.457618 2.141415 32 1 0 4.042913 11.818865 5.970777 33 1 0 0.791111 12.526738 3.470025 34 1 0 0.903499 7.945481 5.320839 35 1 0 -2.219701 8.957454 4.136185 36 1 0 -2.757831 7.022044 8.946023 37 1 0 -1.011511 6.825025 10.485994 38 1 0 0.658305 5.824774 11.985815 39 1 0 3.169745 4.939636 8.604920 40 1 0 1.475114 5.923647 7.097983 41 1 0 1.961676 8.704675 2.431046 42 1 0 0.486835 10.952759 -0.909198 43 1 0 -1.557564 11.555443 0.432261 44 1 0 -0.946575 11.045033 4.901367 45 1 0 -0.209813 10.061744 6.178058 46 1 0 -0.495056 6.482343 3.614927 47 1 0 -2.270801 6.503497 3.600189 48 1 0 -1.365250 7.427037 2.390255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904800 0.000000 3 F 8.728028 5.419687 0.000000 4 O 4.648874 4.244154 4.790128 0.000000 5 N 5.472170 3.864888 5.515133 2.844064 0.000000 6 N 5.994928 5.174409 6.090211 3.092129 1.352376 7 N 7.660853 5.272381 5.430635 4.465850 2.190565 8 N 2.553170 5.243673 7.420800 2.763863 4.376442 9 N 9.348786 12.642744 13.124445 8.979229 10.106232 10 C 7.270054 5.812464 5.995020 4.048837 2.083853 11 C 6.606883 3.968044 5.093469 3.781709 1.344116 12 C 4.096403 3.020755 5.802690 2.419215 1.447752 13 C 4.035553 2.883909 4.879534 1.404577 2.488658 14 C 2.848976 2.997899 5.891259 2.441406 3.846347 15 C 3.717737 3.808744 5.631603 2.954256 5.045786 16 C 1.733182 4.215391 7.178829 2.944104 4.280486 17 C 1.717968 6.319087 9.538996 4.984775 5.940522 18 C 2.539576 6.327009 8.790047 4.077323 5.343971 19 C 8.191506 11.531694 12.231579 7.950287 9.115172 20 C 3.986031 7.607261 9.481440 4.743947 6.036784 21 C 4.704258 8.680163 10.819274 6.053687 7.005869 22 C 6.078577 9.902306 11.609725 6.934449 7.904385 23 C 6.760544 10.171901 11.194717 6.736190 7.952327 24 C 6.292501 9.279570 9.908007 5.590464 7.113465 25 C 4.975478 7.967010 8.980219 4.462107 6.107140 26 C 5.265369 2.373803 3.622845 2.358970 2.975734 27 C 6.429417 3.622342 2.346947 2.646504 3.596643 28 C 7.599837 4.074701 1.344995 4.030754 4.595688 29 C 7.843847 3.614723 2.351663 4.944439 5.068279 30 C 6.924239 2.342225 3.608284 4.796046 4.646187 31 C 5.600352 1.354547 4.065423 3.685207 3.637107 32 H 8.071044 6.887255 6.619751 4.774859 3.125456 33 H 6.764382 3.341553 4.901073 4.262444 2.133121 34 H 4.125939 4.781546 5.735852 0.974338 3.240817 35 H 2.849043 2.275679 6.231004 3.357547 4.114472 36 H 2.453813 7.229897 10.617866 6.047305 6.865762 37 H 4.432319 8.684458 11.342528 6.555086 7.252258 38 H 6.777223 10.756658 12.648846 7.951241 8.742018 39 H 7.114946 9.724580 9.752450 5.779542 7.445529 40 H 4.914985 7.361349 7.988311 3.627045 5.631588 41 H 6.571552 4.511155 2.587014 2.247994 3.719226 42 H 8.878015 4.500830 2.596703 5.987886 6.030165 43 H 7.363726 2.555127 4.506595 5.765464 5.379531 44 H 4.130262 2.333383 6.147285 3.360635 2.075293 45 H 3.542364 3.868255 6.737210 2.708954 2.046095 46 H 4.208281 4.652049 5.516785 2.616528 5.170690 47 H 3.467216 4.384355 6.609434 3.938727 5.954795 48 H 4.613284 3.474277 4.914501 3.348749 5.237487 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474920 6.433507 0.000000 9 N 9.130995 11.230506 7.624172 0.000000 10 C 1.320065 1.359437 5.761550 9.920725 0.000000 11 C 2.203368 1.321601 5.650871 11.285655 2.088329 12 C 2.438493 3.602089 3.345698 9.962208 3.475257 13 C 3.300247 4.376349 2.955466 9.966863 4.273110 14 C 4.630817 5.868331 2.474252 10.036379 5.727117 15 C 5.748477 6.879064 3.182185 10.375020 6.761491 16 C 4.758295 6.437558 1.302997 8.884961 6.017162 17 C 6.085826 8.072749 2.305153 7.760268 7.403872 18 C 5.283068 7.386432 1.379656 6.861989 6.590321 19 C 8.208931 10.364160 6.481931 1.159880 9.083680 20 C 5.648028 7.875360 2.463317 5.387405 6.879353 21 C 6.533208 8.783924 3.726341 4.831219 7.726601 22 C 7.240564 9.496045 4.871027 3.508736 8.328475 23 C 7.164359 9.380417 5.079468 2.595283 8.158161 24 C 6.364683 8.532682 4.247531 3.509166 7.356295 25 C 5.555469 7.741210 2.868487 4.831917 6.676506 26 C 3.991740 4.275346 4.420374 11.307483 4.588522 27 C 4.331371 4.332057 5.187035 11.480761 4.663766 28 C 5.392789 4.861004 6.538085 12.795127 5.473984 29 C 6.086659 5.317406 7.208591 13.880429 6.151054 30 C 5.850810 5.267391 6.681811 13.746624 6.093945 31 C 4.871839 4.764862 5.351204 12.525461 5.361319 32 H 2.099329 2.151402 6.395864 9.641909 1.080849 33 H 3.231531 2.148827 6.124543 12.221587 3.147908 34 H 3.268706 5.018941 1.925029 8.128718 4.392235 35 H 5.106493 6.100417 3.316509 10.930577 6.141500 36 H 6.957698 8.970548 3.347952 7.718778 8.264870 37 H 6.898714 9.103288 4.065853 5.634892 8.117110 38 H 8.059060 10.298211 5.827816 3.491501 9.116980 39 H 6.625533 8.681136 4.887621 3.492205 7.495294 40 H 5.167461 7.238772 2.525546 5.645392 6.259090 41 H 4.124542 4.412983 4.937163 10.679565 4.471837 42 H 7.022599 6.024028 8.283280 14.882845 6.958544 43 H 6.649943 5.944173 7.440711 14.656540 6.867234 44 H 3.262950 3.968430 4.036710 10.874878 4.124988 45 H 2.523229 4.196267 2.737845 9.113301 3.756671 46 H 5.645592 6.911238 3.002065 9.651268 6.643956 47 H 6.656597 7.875646 3.486472 10.576345 7.732670 48 H 6.074343 6.860996 4.184709 11.331238 6.938574 11 12 13 14 15 11 C 0.000000 12 C 2.522593 0.000000 13 C 3.346485 1.553547 0.000000 14 C 4.760501 2.549215 1.563827 0.000000 15 C 5.839408 3.921320 2.560318 1.535519 0.000000 16 C 5.443278 2.968104 2.521186 1.506491 2.487522 17 C 7.221023 4.774964 4.810110 3.917141 4.683933 18 C 6.669082 4.355403 4.256059 3.668843 4.359589 19 C 10.331673 8.891789 8.888440 8.909152 9.276957 20 C 7.373599 5.318905 5.260978 4.931325 5.495008 21 C 8.342011 6.338739 6.491649 6.137479 6.787034 22 C 9.213063 7.410283 7.553638 7.333927 7.902472 23 C 9.216863 7.603640 7.587277 7.527944 7.942426 24 C 8.350096 6.780042 6.569379 6.589079 6.879143 25 C 7.385781 5.594918 5.321900 5.229735 5.568054 26 C 3.218385 2.512437 1.526215 2.538115 3.003426 27 C 3.606859 3.567886 2.533193 3.629256 3.682238 28 C 4.238108 4.702647 3.806460 4.778924 4.684772 29 C 4.539381 5.064520 4.351070 5.133808 5.125872 30 C 4.231316 4.383481 3.849078 4.427619 4.658518 31 C 3.574356 3.107892 2.562987 3.125116 3.624822 32 H 3.132004 4.461941 5.200785 6.636754 7.616024 33 H 1.080474 2.854695 3.539731 4.812830 5.838570 34 H 4.377356 2.655992 1.924543 2.487270 3.074910 35 H 4.871960 2.749862 2.166460 1.092096 2.154450 36 H 8.144864 5.732925 5.869121 4.953806 5.683856 37 H 8.579856 6.488081 6.780956 6.303473 7.067025 38 H 10.040559 8.262520 8.509976 8.263274 8.882848 39 H 8.603971 7.243302 6.914074 7.064290 7.216171 40 H 6.853654 5.129618 4.619124 4.608349 4.789395 41 H 3.914890 3.808117 2.725521 3.871156 3.833106 42 H 5.362849 6.109113 5.433927 6.185437 6.093685 43 H 4.885580 5.066552 4.698368 5.102210 5.371516 44 H 2.733048 1.090353 2.190392 2.807541 4.226535 45 H 3.308905 1.090308 2.180503 2.762175 4.198939 46 H 6.024437 4.220751 2.781982 2.169588 1.092042 47 H 6.795303 4.715269 3.510883 2.171453 1.092338 48 H 5.800519 4.242347 2.824964 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734814 6.613619 5.702113 0.000000 20 C 3.596581 2.537505 1.474669 4.227524 0.000000 21 C 4.716930 3.034768 2.503551 3.719555 1.400274 22 C 5.972912 4.411632 3.775460 2.453542 2.420890 23 C 6.316406 5.202690 4.266717 1.435403 2.792121 24 C 5.538517 4.939381 3.764813 2.453721 2.421044 25 C 4.155918 3.756652 2.486865 3.720015 1.399890 26 C 3.866644 6.243106 5.748409 10.258291 6.749346 27 C 4.882122 7.240707 6.554624 10.497453 7.363594 28 C 6.137790 8.534608 7.908666 11.833211 8.745097 29 C 6.585755 8.991461 8.551195 12.878978 9.538977 30 C 5.874269 8.214340 7.955355 12.693609 9.079825 31 C 4.527902 6.848532 6.598289 11.451016 7.747311 32 H 6.813559 8.023791 7.121775 8.900124 7.202373 33 H 5.697575 7.608572 7.193677 11.236356 8.050520 34 H 2.452009 4.194232 3.174500 7.071567 3.771564 35 H 2.120070 4.267419 4.329167 9.789923 5.699110 36 H 3.489654 1.079783 2.208824 6.611473 2.940131 37 H 4.822903 2.753585 2.729265 4.584711 2.161178 38 H 6.859463 5.077078 4.648573 2.675484 3.403658 39 H 6.179942 5.875697 4.633374 2.675753 3.404002 40 H 3.778777 4.023063 2.686559 4.593489 2.150983 41 H 4.903977 7.143142 6.283022 9.739359 6.904910 42 H 7.650925 10.059262 9.629021 13.897578 10.610853 43 H 6.517932 8.773570 8.655018 13.585522 9.854574 44 H 3.355927 5.095306 4.951024 9.787806 6.059381 45 H 2.579878 3.931249 3.509412 8.029929 4.423675 46 H 2.771846 4.805665 4.202250 8.590281 5.102691 47 H 2.697358 4.500982 4.416638 9.468437 5.611629 48 H 3.440367 5.716446 5.412418 10.249474 6.538382 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789327 2.426804 1.399165 0.000000 25 C 2.414457 2.789205 2.407533 1.386113 0.000000 26 C 8.005679 9.042159 8.997663 7.904368 6.702279 27 C 8.678462 9.580603 9.336948 8.131141 7.056100 28 C 10.061660 10.963881 10.697399 9.471420 8.420821 29 C 10.818116 11.820029 11.680394 10.509851 9.377738 30 C 10.293798 11.396284 11.419254 10.342808 9.121032 31 C 8.937364 10.064310 10.147506 9.121724 7.867519 32 H 7.960928 8.394851 8.119096 7.370049 6.881451 33 H 9.047383 10.006046 10.068894 9.184562 8.136903 34 H 5.091047 5.977817 5.817840 4.708844 3.526295 35 H 6.793430 8.061492 8.385655 7.534649 6.162428 36 H 2.942695 4.262065 5.272473 5.281632 4.281399 37 H 1.084388 2.133379 3.385675 3.873482 3.402045 38 H 2.146803 1.083858 2.157664 3.408602 3.873038 39 H 3.873301 3.408708 2.157097 1.083981 2.147616 40 H 3.395758 3.872756 3.390707 2.142400 1.083568 41 H 8.238447 9.025655 8.650072 7.391529 6.418337 42 H 11.896102 12.886861 12.719201 11.529001 10.418828 43 H 11.021577 12.176239 12.282542 11.252408 9.997884 44 H 6.996673 8.149040 8.469404 7.717607 6.493443 45 H 5.341935 6.429294 6.724761 6.024495 4.851856 46 H 6.461452 7.448602 7.318929 6.159280 4.927803 47 H 6.816978 7.974584 8.117447 7.144984 5.828592 48 H 7.844036 8.946161 8.937923 7.824535 6.542475 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825254 2.428922 1.384938 0.000000 30 C 2.443033 2.785957 2.380687 1.390394 0.000000 31 C 1.394887 2.378957 2.720466 2.394089 1.384318 32 H 5.558368 5.490965 6.267664 7.034787 7.088546 33 H 3.051035 3.546397 3.921162 3.901447 3.445954 34 H 3.196724 3.609177 4.993497 5.876984 5.634872 35 H 2.758603 4.040299 4.998833 5.055949 4.099705 36 H 7.296765 8.315908 9.604785 10.031291 9.209700 37 H 8.304494 9.118007 10.486859 11.128961 10.480309 38 H 10.013480 10.596744 11.980914 12.806947 12.337485 39 H 8.131331 8.173643 9.460824 10.592033 10.566629 40 H 5.897887 6.136912 7.479873 8.485652 8.319950 41 H 2.146072 1.081636 2.145967 3.402897 3.867486 42 H 3.908235 3.404924 2.147745 1.083161 2.162194 43 H 3.410142 3.868847 3.377210 2.162172 1.083381 44 H 2.753121 3.993508 4.929161 4.988493 4.059702 45 H 3.461370 4.469051 5.690007 6.121759 5.431184 46 H 3.332327 3.678285 4.770363 5.475746 5.247921 47 H 4.010086 4.742926 5.666542 5.989668 5.425174 48 H 2.668725 3.205952 3.956560 4.270609 3.875137 31 32 33 34 35 31 C 0.000000 32 H 6.397964 0.000000 33 H 2.983459 4.162819 0.000000 34 H 4.434697 5.028066 4.942273 0.000000 35 H 2.824064 7.125569 4.716836 3.490254 0.000000 36 H 7.846222 8.838083 8.537166 5.234504 5.212479 37 H 9.101677 8.418601 9.218612 5.621523 6.806398 38 H 10.990855 9.141411 10.837557 6.998530 8.928230 39 H 9.422055 7.417880 9.465156 4.995615 8.072086 40 H 7.124479 6.528230 7.565101 2.751872 5.623867 41 H 3.367037 5.153584 4.130117 3.169702 4.522754 42 H 3.386795 7.792938 4.663431 6.930417 6.063206 43 H 2.135621 7.880983 3.960769 6.556435 4.572419 44 H 2.822181 5.161147 2.695133 3.633999 2.562096 45 H 4.114050 4.606096 3.796247 2.540248 3.070562 46 H 4.258728 7.390647 6.181418 2.647048 3.061419 47 H 4.432435 8.586956 6.758082 3.887947 2.512331 48 H 3.076404 7.833041 5.641166 3.742236 2.473972 36 37 38 39 40 36 H 0.000000 37 H 2.336656 0.000000 38 H 4.726921 2.457285 0.000000 39 H 6.291973 4.957422 4.303632 0.000000 40 H 4.747584 4.298187 4.956597 2.472026 0.000000 41 H 8.218875 8.789489 10.064105 7.331553 5.454462 42 H 11.095213 12.212028 13.878292 11.570397 9.507029 43 H 9.719901 11.124413 13.085688 11.528603 9.238295 44 H 5.985343 7.000053 8.945175 8.242346 6.076042 45 H 4.836714 5.447695 7.241242 6.599020 4.561698 46 H 5.816529 6.898965 8.475518 6.380497 4.040468 47 H 5.392961 7.007389 8.908370 7.555960 5.157777 48 H 6.714268 8.125795 9.936639 8.085506 5.700048 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518394 0.000000 44 H 4.476346 5.985469 4.539463 0.000000 45 H 4.538403 7.176937 6.087836 1.771896 0.000000 46 H 3.517935 6.435560 6.082321 4.762030 4.411702 47 H 4.911817 6.909056 6.005549 4.906341 4.853267 48 H 3.564051 5.171781 4.573233 4.423897 4.756488 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774685 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318823 0.0729701 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661765413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237198822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000047 0.000004 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3659 3589. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000001568 0.000000573 0.000000032 2 9 0.000000595 0.000002162 0.000001639 3 9 -0.000001286 -0.000000739 -0.000001430 4 8 -0.000000980 -0.000000912 -0.000001386 5 7 -0.000000730 -0.000001433 -0.000000052 6 7 -0.000000359 -0.000001231 -0.000002385 7 7 0.000002615 0.000000257 -0.000001903 8 7 -0.000002306 0.000001638 0.000000328 9 7 -0.000000354 -0.000002548 -0.000002855 10 6 0.000002682 -0.000000310 -0.000001662 11 6 0.000003593 -0.000004370 0.000004938 12 6 -0.000000677 0.000000717 0.000001262 13 6 -0.000000296 0.000000394 -0.000000313 14 6 0.000002810 0.000002701 0.000001864 15 6 -0.000002106 0.000002451 0.000001120 16 6 0.000000827 0.000001212 0.000000769 17 6 -0.000000051 0.000002341 0.000002669 18 6 0.000000907 -0.000001372 -0.000000076 19 6 0.000001116 -0.000004060 0.000002041 20 6 0.000000598 -0.000000683 0.000001216 21 6 0.000001482 0.000000391 -0.000003550 22 6 -0.000000120 -0.000001025 -0.000001023 23 6 -0.000001455 -0.000001320 -0.000001848 24 6 -0.000000479 -0.000000112 -0.000002670 25 6 -0.000003027 0.000000064 -0.000000394 26 6 0.000001736 -0.000000053 0.000000510 27 6 -0.000000430 0.000000303 -0.000001055 28 6 -0.000002893 -0.000000165 0.000001852 29 6 0.000000527 0.000000698 -0.000000850 30 6 -0.000000028 0.000001613 -0.000000405 31 6 -0.000001380 -0.000000218 0.000001495 32 1 0.000003177 -0.000002129 -0.000000918 33 1 0.000002271 -0.000000133 0.000000095 34 1 -0.000001737 -0.000000726 0.000000558 35 1 0.000000232 0.000001762 0.000001405 36 1 0.000000349 0.000001513 0.000001502 37 1 0.000000604 -0.000000048 0.000000385 38 1 0.000001303 -0.000001257 -0.000000415 39 1 -0.000000682 -0.000002856 -0.000001700 40 1 -0.000000833 -0.000001481 -0.000001080 41 1 -0.000001624 -0.000000035 -0.000001183 42 1 -0.000001337 0.000001257 0.000000560 43 1 -0.000000383 0.000002228 0.000000891 44 1 0.000001150 0.000000137 0.000000941 45 1 0.000001489 0.000001265 -0.000000180 46 1 -0.000001958 0.000000635 0.000000333 47 1 -0.000002474 0.000001694 0.000000473 48 1 -0.000001647 0.000001211 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004938 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003694 RMS 0.000000843 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= 3.15D-10 DEPred=-4.81D-11 R=-6.54D+00 Trust test=-6.54D+00 RLast= 2.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00205 0.00292 0.00376 0.00495 Eigenvalues --- 0.00587 0.00769 0.00859 0.00983 0.01444 Eigenvalues --- 0.01626 0.01757 0.01829 0.01918 0.01951 Eigenvalues --- 0.02002 0.02076 0.02110 0.02153 0.02165 Eigenvalues --- 0.02173 0.02204 0.02230 0.02240 0.02316 Eigenvalues --- 0.02358 0.02433 0.02484 0.02730 0.02836 Eigenvalues --- 0.02893 0.03421 0.03681 0.04223 0.04325 Eigenvalues --- 0.04685 0.04915 0.05063 0.05365 0.05539 Eigenvalues --- 0.05709 0.05819 0.06306 0.06458 0.07155 Eigenvalues --- 0.07265 0.08397 0.08632 0.09120 0.10821 Eigenvalues --- 0.11693 0.12530 0.13115 0.13981 0.14148 Eigenvalues --- 0.14610 0.15147 0.15484 0.15676 0.15804 Eigenvalues --- 0.15928 0.15962 0.16037 0.16395 0.17011 Eigenvalues --- 0.17959 0.18853 0.19333 0.19753 0.20734 Eigenvalues --- 0.21252 0.21997 0.22019 0.22439 0.22698 Eigenvalues --- 0.22953 0.23066 0.23208 0.23776 0.24412 Eigenvalues --- 0.24944 0.25303 0.26363 0.26397 0.27180 Eigenvalues --- 0.27845 0.28332 0.28875 0.28930 0.30048 Eigenvalues --- 0.31685 0.32858 0.33056 0.34045 0.34276 Eigenvalues --- 0.34437 0.34624 0.34794 0.35038 0.35432 Eigenvalues --- 0.35494 0.35495 0.35555 0.35561 0.35655 Eigenvalues --- 0.35836 0.36044 0.36297 0.36649 0.36953 Eigenvalues --- 0.37255 0.38433 0.38700 0.39316 0.40074 Eigenvalues --- 0.41757 0.41865 0.42864 0.43262 0.44307 Eigenvalues --- 0.44645 0.45754 0.46401 0.46774 0.47269 Eigenvalues --- 0.48700 0.48997 0.49402 0.50045 0.50934 Eigenvalues --- 0.51796 0.52341 0.52951 0.54191 0.60170 Eigenvalues --- 0.61271 0.65578 1.27749 Eigenvalue 1 is 6.05D-08 Eigenvector: D89 D93 D91 D94 D19 1 0.32908 -0.28152 0.28145 -0.25809 -0.19558 D7 D105 A85 D121 D90 1 0.17533 0.14792 0.13514 -0.13322 0.13191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-3.33073210D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01068 -0.21887 0.35762 0.28019 0.57038 Iteration 1 RMS(Cart)= 0.00012625 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 3.27524 0.00000 -0.00001 0.00003 0.00003 3.27527 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55974 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54166 R5 2.65427 0.00000 0.00000 0.00001 0.00001 2.65428 R6 1.84123 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 -0.00003 -0.00003 2.55559 R8 2.54001 0.00000 -0.00001 -0.00001 -0.00001 2.54000 R9 2.73586 0.00000 0.00000 -0.00004 -0.00004 2.73581 R10 2.49456 0.00000 0.00000 0.00000 0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46231 0.00000 0.00000 0.00001 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00001 0.00001 2.04252 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93576 R19 2.06047 0.00000 0.00000 -0.00001 -0.00002 2.06045 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95521 0.00000 -0.00002 0.00003 0.00001 2.95522 R22 2.88413 0.00000 0.00000 -0.00004 -0.00004 2.88409 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84686 0.00000 0.00000 0.00001 0.00001 2.84687 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00001 0.00001 2.06423 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58136 0.00000 0.00000 -0.00001 0.00000 2.58136 R30 2.04049 0.00000 0.00000 -0.00002 -0.00002 2.04048 R31 2.78672 0.00000 0.00000 0.00001 0.00001 2.78673 R32 2.71252 0.00000 0.00001 0.00002 0.00003 2.71255 R33 2.64613 0.00000 -0.00001 -0.00003 -0.00003 2.64610 R34 2.64541 0.00000 0.00000 0.00000 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 -0.00001 -0.00001 2.04919 R37 2.64507 0.00000 0.00000 -0.00002 -0.00002 2.64505 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00003 0.00003 2.64407 R40 2.61937 0.00000 0.00000 -0.00001 -0.00001 2.61936 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 2.63382 0.00000 0.00000 -0.00002 -0.00002 2.63380 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61783 0.00000 0.00000 0.00002 0.00002 2.61786 R46 2.04400 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61715 0.00000 0.00000 0.00002 0.00002 2.61718 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00001 0.00001 2.04730 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86043 0.00000 -0.00001 -0.00005 -0.00006 1.86036 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11320 0.00000 0.00001 -0.00004 -0.00003 2.11317 A5 2.25531 0.00000 0.00000 0.00004 0.00003 2.25535 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78574 0.00000 -0.00001 -0.00001 -0.00002 1.78572 A8 1.95761 0.00000 0.00000 -0.00001 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00000 -0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00001 0.00001 0.00002 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14439 A14 2.20987 0.00000 -0.00001 -0.00002 -0.00003 2.20983 A15 1.95449 0.00000 -0.00001 -0.00002 -0.00002 1.95446 A16 1.90044 0.00000 0.00001 0.00002 0.00003 1.90047 A17 1.86046 0.00000 0.00000 0.00004 0.00004 1.86050 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91787 0.00000 0.00001 -0.00006 -0.00005 1.91782 A20 1.89703 0.00000 0.00000 0.00003 0.00003 1.89705 A21 1.91344 0.00000 0.00001 0.00002 0.00003 1.91346 A22 1.92946 0.00000 -0.00001 0.00001 0.00001 1.92947 A23 1.86971 0.00000 0.00001 0.00001 0.00001 1.86973 A24 1.91495 0.00000 0.00000 -0.00001 -0.00001 1.91494 A25 1.90813 0.00000 0.00000 0.00003 0.00003 1.90816 A26 1.92757 0.00000 0.00000 -0.00006 -0.00006 1.92751 A27 1.94419 0.00000 0.00000 0.00006 0.00006 1.94425 A28 1.92660 0.00000 0.00001 0.00000 0.00001 1.92660 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91482 0.00000 -0.00001 0.00000 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 -0.00004 -0.00004 1.90213 A32 1.88998 0.00000 -0.00001 -0.00002 -0.00003 1.88995 A33 1.92294 0.00000 0.00000 0.00004 0.00004 1.92298 A34 1.92521 0.00000 0.00000 -0.00004 -0.00003 1.92518 A35 1.92879 0.00000 0.00001 0.00001 0.00001 1.92880 A36 1.89862 0.00000 0.00000 -0.00002 -0.00002 1.89860 A37 1.89674 0.00000 0.00000 0.00002 0.00002 1.89676 A38 1.89079 0.00000 0.00000 -0.00001 -0.00001 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00002 0.00002 2.14657 A41 2.15174 0.00000 0.00000 -0.00003 -0.00002 2.15172 A42 1.92595 0.00000 0.00000 0.00002 0.00001 1.92596 A43 2.10966 0.00000 0.00000 -0.00002 -0.00002 2.10964 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08177 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11335 0.00000 -0.00001 -0.00002 -0.00002 2.11332 A49 2.09042 0.00000 0.00000 0.00002 0.00003 2.09045 A50 2.07941 0.00000 0.00000 -0.00001 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00002 0.00002 2.10630 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00003 -0.00003 2.07639 A54 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08790 A55 2.09914 0.00000 0.00000 0.00001 0.00001 2.09915 A56 2.09610 0.00000 0.00000 0.00000 -0.00001 2.09610 A57 2.09185 0.00000 -0.00001 -0.00001 -0.00002 2.09183 A58 2.09277 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0.00000 0.00000 0.00001 0.00000 2.11858 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00001 0.00001 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00001 2.08374 A82 2.05173 0.00000 0.00000 -0.00002 -0.00002 2.05170 A83 2.14768 0.00000 0.00000 0.00002 0.00002 2.14770 A84 3.14156 0.00000 0.00001 -0.00003 -0.00002 3.14154 A85 3.14182 0.00000 -0.00002 0.00010 0.00008 3.14190 D1 0.00027 0.00000 0.00001 -0.00003 -0.00002 0.00025 D2 3.12757 0.00000 0.00000 -0.00004 -0.00005 3.12753 D3 0.00807 0.00000 -0.00001 0.00002 0.00000 0.00807 D4 -3.11316 0.00000 -0.00001 0.00005 0.00005 -3.11311 D5 1.26609 0.00000 0.00000 0.00004 0.00004 1.26613 D6 -0.84723 0.00000 0.00001 0.00003 0.00004 -0.84719 D7 -2.94835 0.00000 0.00001 0.00009 0.00010 -2.94825 D8 0.00503 0.00000 0.00001 -0.00002 -0.00001 0.00501 D9 3.08677 0.00000 0.00000 -0.00007 -0.00007 3.08670 D10 -0.00600 0.00000 0.00000 0.00002 0.00002 -0.00599 D11 -3.13994 0.00000 -0.00002 -0.00001 -0.00003 -3.13997 D12 -3.08142 0.00000 0.00001 0.00008 0.00009 -3.08134 D13 0.06783 0.00000 -0.00001 0.00005 0.00004 0.06787 D14 -1.58158 0.00000 0.00000 -0.00002 -0.00002 -1.58159 D15 2.56002 0.00000 0.00000 -0.00001 -0.00001 2.56001 D16 0.51639 0.00000 0.00000 -0.00008 -0.00007 0.51631 D17 1.48722 0.00000 -0.00001 -0.00008 -0.00009 1.48713 D18 -0.65438 0.00000 -0.00001 -0.00007 -0.00008 -0.65446 D19 -2.69800 0.00000 -0.00001 -0.00014 -0.00015 -2.69815 D20 -0.00261 0.00000 -0.00001 0.00001 0.00001 -0.00260 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 0.00405 0.00000 0.00000 -0.00001 -0.00001 0.00404 D25 3.13763 0.00000 0.00002 0.00002 0.00004 3.13766 D26 -0.00855 0.00000 -0.00001 0.00003 0.00002 -0.00853 D27 -3.13581 0.00000 0.00001 0.00004 0.00005 -3.13575 D28 0.01518 0.00000 -0.00001 -0.00002 -0.00002 0.01516 D29 -3.13626 0.00000 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0.00727 0.00000 0.00001 -0.00005 -0.00004 0.00723 D86 3.13922 0.00000 0.00001 -0.00002 -0.00001 3.13921 D87 -3.11608 0.00000 0.00000 -0.00002 -0.00002 -3.11611 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01587 D89 3.13789 0.00000 0.00000 0.00021 0.00021 3.13810 D90 0.00034 0.00000 0.00000 0.00009 0.00009 0.00043 D91 0.00593 0.00000 0.00000 0.00018 0.00018 0.00611 D92 -3.13162 0.00000 0.00000 0.00006 0.00006 -3.13157 D93 -3.14150 0.00000 -0.00001 -0.00018 -0.00019 3.14150 D94 0.00328 0.00000 0.00001 -0.00016 -0.00015 0.00313 D95 -0.00395 0.00000 -0.00001 -0.00006 -0.00006 -0.00401 D96 3.14084 0.00000 0.00001 -0.00004 -0.00003 3.14081 D97 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13502 0.00000 0.00001 0.00006 0.00007 -3.13495 D99 3.13837 0.00000 0.00000 -0.00003 -0.00003 3.13834 D100 0.00337 0.00000 0.00000 0.00004 0.00004 0.00341 D101 -3.10973 0.00000 0.00001 -0.00002 0.00000 -3.10973 D102 0.02731 0.00000 0.00001 -0.00005 -0.00004 0.02727 D103 0.00179 0.00000 0.00000 0.00002 0.00002 0.00181 D104 3.13883 0.00000 0.00000 -0.00002 -0.00002 3.13881 D105 -0.02204 0.00000 0.00000 0.00010 0.00010 -0.02194 D106 3.10884 0.00000 -0.00002 0.00007 0.00005 3.10889 D107 -3.13280 0.00000 0.00001 0.00006 0.00008 -3.13273 D108 -0.00192 0.00000 -0.00001 0.00004 0.00003 -0.00190 D109 3.13911 0.00000 0.00001 -0.00005 -0.00005 3.13906 D110 -0.00048 0.00000 0.00001 -0.00006 -0.00005 -0.00053 D111 0.00210 0.00000 0.00001 -0.00002 -0.00001 0.00210 D112 -3.13749 0.00000 0.00001 -0.00002 -0.00001 -3.13750 D113 -3.14039 0.00000 -0.00001 0.00003 0.00002 -3.14036 D114 0.00070 0.00000 -0.00001 0.00001 -0.00001 0.00070 D115 -0.00080 0.00000 -0.00001 0.00004 0.00002 -0.00078 D116 3.14029 0.00000 -0.00001 0.00001 0.00000 3.14028 D117 0.00070 0.00000 0.00001 0.00002 0.00003 0.00072 D118 3.14116 0.00000 0.00000 -0.00006 -0.00006 3.14110 D119 -3.14039 0.00000 0.00001 0.00005 0.00005 -3.14033 D120 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D121 3.13175 0.00000 -0.00002 -0.00008 -0.00010 3.13165 D122 0.00068 0.00000 0.00001 -0.00006 -0.00005 0.00063 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00002 -0.00875 D124 -3.13980 0.00000 0.00001 0.00002 0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-6.670966D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992882 7.927863 6.677663 2 9 0 -2.006114 10.812650 2.835634 3 9 0 2.413071 9.468297 0.000780 4 8 0 1.073124 8.393454 4.472304 5 7 0 1.116860 11.170626 5.083993 6 7 0 2.152615 10.907582 5.912785 7 7 0 2.697598 12.553273 4.460953 8 7 0 -0.511435 7.358148 6.486362 9 7 0 3.789694 4.280842 11.978161 10 6 0 3.071332 11.761244 5.500712 11 6 0 1.461876 12.147093 4.227193 12 6 0 -0.104862 10.396346 5.145706 13 6 0 -0.064285 9.169136 4.193973 14 6 0 -1.365143 8.319741 4.372505 15 6 0 -1.374003 7.104595 3.433796 16 6 0 -1.499501 7.859510 5.800675 17 6 0 -2.209254 7.235517 8.040738 18 6 0 -0.890974 7.006872 7.765424 19 6 0 2.997742 4.743402 11.268117 20 6 0 0.109638 6.428534 8.681373 21 6 0 -0.108426 6.397897 10.064205 22 6 0 0.832805 5.842983 10.916288 23 6 0 2.017450 5.315546 10.389423 24 6 0 2.251237 5.348362 9.010303 25 6 0 1.300537 5.902141 8.167220 26 6 0 0.063034 9.652242 2.751869 27 6 0 1.188576 9.324929 1.997847 28 6 0 1.314106 9.798877 0.702200 29 6 0 0.354014 10.599464 0.106072 30 6 0 -0.774559 10.932107 0.846920 31 6 0 -0.898444 10.457638 2.141480 32 1 0 4.042980 11.818854 5.970639 33 1 0 0.791135 12.526720 3.469960 34 1 0 0.903550 7.945481 5.320766 35 1 0 -2.219618 8.957463 4.136176 36 1 0 -2.757815 7.021843 8.945911 37 1 0 -1.011581 6.824940 10.485913 38 1 0 0.658175 5.824769 11.985830 39 1 0 3.169890 4.939817 8.605096 40 1 0 1.475323 5.923752 7.098065 41 1 0 1.961682 8.704714 2.430956 42 1 0 0.486628 10.952759 -0.909228 43 1 0 -1.557693 11.555446 0.432346 44 1 0 -0.946562 11.044982 4.901444 45 1 0 -0.209693 10.061668 6.178067 46 1 0 -0.495134 6.482238 3.614938 47 1 0 -2.270867 6.503621 3.600165 48 1 0 -1.365190 7.427033 2.390238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728003 5.419675 0.000000 4 O 4.648956 4.244161 4.790122 0.000000 5 N 5.472228 3.864742 5.515173 2.844074 0.000000 6 N 5.994990 5.174253 6.090253 3.092107 1.352360 7 N 7.660926 5.272223 5.430578 4.465774 2.190577 8 N 2.553185 5.243612 7.420798 2.763896 4.376411 9 N 9.348763 12.642851 13.124878 8.979488 10.106568 10 C 7.270125 5.812308 5.995011 4.048761 2.083853 11 C 6.606934 3.967887 5.093455 3.781667 1.344109 12 C 4.096457 3.020679 5.802717 2.419235 1.447730 13 C 4.035612 2.883907 4.879514 1.404582 2.488614 14 C 2.849010 2.997901 5.891185 2.441422 3.846310 15 C 3.717689 3.808810 5.631573 2.954334 5.045806 16 C 1.733196 4.215347 7.178802 2.944158 4.280474 17 C 1.717961 6.319039 9.538979 4.984832 5.940577 18 C 2.539580 6.326951 8.790053 4.077368 5.343998 19 C 8.191498 11.531743 12.231899 7.950478 9.115388 20 C 3.986035 7.607203 9.481490 4.743994 6.036810 21 C 4.704206 8.680063 10.819327 6.053732 7.005910 22 C 6.078531 9.902222 11.609843 6.934521 7.904437 23 C 6.760532 10.171870 11.194899 6.736288 7.952397 24 C 6.292521 9.279548 9.908156 5.590525 7.113472 25 C 4.975518 7.966985 8.980309 4.462148 6.107124 26 C 5.265356 2.373802 3.622844 2.358967 2.975708 27 C 6.429391 3.622326 2.346959 2.646491 3.596670 28 C 7.599802 4.074695 1.344990 4.030753 4.595727 29 C 7.843786 3.614715 2.351668 4.944450 5.068319 30 C 6.924161 2.342217 3.608279 4.796050 4.646196 31 C 5.600303 1.354554 4.065406 3.685197 3.637057 32 H 8.071125 6.887107 6.619739 4.774769 3.125463 33 H 6.764439 3.341408 4.901004 4.262405 2.133118 34 H 4.125975 4.781493 5.735841 0.974332 3.240851 35 H 2.849065 2.275678 6.230912 3.357565 4.114430 36 H 2.453788 7.229851 10.617842 6.047361 6.865852 37 H 4.432241 8.684336 11.342557 6.555130 7.252309 38 H 6.777157 10.756554 12.648967 7.951314 8.742078 39 H 7.114997 9.724601 9.752649 5.779620 7.445540 40 H 4.915085 7.361389 7.988406 3.627095 5.631578 41 H 6.571585 4.511160 2.587000 2.248003 3.719281 42 H 8.877945 4.500821 2.596714 5.987896 6.030204 43 H 7.363635 2.555117 4.506596 5.765471 5.379511 44 H 4.130232 2.333281 6.147323 3.360639 2.075288 45 H 3.542438 3.868199 6.737200 2.708909 2.046101 46 H 4.208190 4.652187 5.516915 2.616727 5.170844 47 H 3.467097 4.384328 6.609399 3.938828 5.954777 48 H 4.613266 3.474416 4.914420 3.348783 5.237497 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.474889 6.433468 0.000000 9 N 9.131401 11.230948 7.624262 0.000000 10 C 1.320070 1.359443 5.761509 9.921179 0.000000 11 C 2.203345 1.321604 5.650823 11.286015 2.088320 12 C 2.438437 3.602083 3.345640 9.962399 3.475224 13 C 3.300174 4.376261 2.955448 9.967053 4.273018 14 C 4.630767 5.868261 2.474241 10.036485 5.727050 15 C 5.748489 6.879032 3.182212 10.375139 6.761473 16 C 4.758283 6.437538 1.302999 8.885031 6.017143 17 C 6.085897 8.072831 2.305149 7.760205 7.403954 18 C 5.283109 7.386470 1.379653 6.861999 6.590360 19 C 8.209197 10.364441 6.482005 1.159876 9.083968 20 C 5.648070 7.875399 2.463328 5.387411 6.879391 21 C 6.533288 8.784012 3.726320 4.831199 7.726696 22 C 7.240656 9.496146 4.871031 3.508711 8.328582 23 C 7.164455 9.380515 5.079504 2.595294 8.158259 24 C 6.364689 8.532677 4.247572 3.509220 7.356279 25 C 5.555443 7.741173 2.868533 4.831954 6.676456 26 C 3.991693 4.275264 4.420331 11.307714 4.588451 27 C 4.331386 4.332002 5.187007 11.481084 4.663739 28 C 5.392821 4.860964 6.538065 12.795488 5.473978 29 C 6.086692 5.317401 7.208553 13.880755 6.151072 30 C 5.850806 5.267380 6.681746 13.746863 6.093941 31 C 4.871771 4.764784 5.351133 12.525643 5.361245 32 H 2.099344 2.151413 6.395825 9.642411 1.080857 33 H 3.231506 2.148808 6.124501 12.221920 3.147889 34 H 3.268744 5.018927 1.925035 8.128980 4.392232 35 H 5.106439 6.100356 3.316485 10.930660 6.141441 36 H 6.957812 8.970680 3.347940 7.718646 8.265003 37 H 6.898811 9.103403 4.065816 5.634845 8.117235 38 H 8.059169 10.298339 5.827811 3.491444 9.117117 39 H 6.625526 8.681111 4.887690 3.492273 7.495250 40 H 5.167415 7.238706 2.525645 5.645422 6.259001 41 H 4.124587 4.412921 4.937193 10.679953 4.471812 42 H 7.022636 6.024025 8.283243 14.883195 6.958568 43 H 6.649912 5.944143 7.440637 14.656748 6.867209 44 H 3.262911 3.968486 4.036589 10.875000 4.125000 45 H 2.523181 4.196298 2.737721 9.113404 3.756660 46 H 5.645737 6.911349 3.002093 9.651393 6.644075 47 H 6.656596 7.875588 3.486538 10.576481 7.732642 48 H 6.074332 6.860936 4.184720 11.331355 6.938527 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346415 1.553540 0.000000 14 C 4.760438 2.549203 1.563835 0.000000 15 C 5.839389 3.921349 2.560383 1.535523 0.000000 16 C 5.443249 2.968086 2.521201 1.506497 2.487521 17 C 7.221073 4.774989 4.810133 3.917142 4.683876 18 C 6.669097 4.355391 4.256062 3.668836 4.359572 19 C 10.331899 8.891897 8.888568 8.909232 9.277066 20 C 7.373614 5.318879 5.260980 4.931327 5.495026 21 C 8.342051 6.338710 6.491637 6.137448 6.787005 22 C 9.213117 7.410259 7.553647 7.333921 7.902490 23 C 9.216929 7.603637 7.587317 7.527976 7.942505 24 C 8.350088 6.780004 6.569398 6.589117 6.879255 25 C 7.385748 5.594870 5.321907 5.229771 5.568156 26 C 3.218325 2.512436 1.526193 2.538052 3.003432 27 C 3.606838 3.567903 2.533160 3.629171 3.682207 28 C 4.238104 4.702678 3.806443 4.778844 4.684731 29 C 4.539400 5.064557 4.351062 5.133721 5.125807 30 C 4.231320 4.383502 3.849066 4.427527 4.658445 31 C 3.574292 3.107878 2.562964 3.125042 3.624795 32 H 3.132004 4.461910 5.200690 6.636687 7.616004 33 H 1.080468 2.854720 3.539676 4.812774 5.838542 34 H 4.377347 2.655989 1.924499 2.487214 3.074897 35 H 4.871901 2.749859 2.166474 1.092094 2.154420 36 H 8.144954 5.732974 5.869148 4.953798 5.683766 37 H 8.579911 6.488058 6.780940 6.303427 7.066959 38 H 10.040625 8.262495 8.509981 8.263256 8.882847 39 H 8.603962 7.243278 6.914118 7.064363 7.216340 40 H 6.853617 5.129599 4.619163 4.608437 4.789563 41 H 3.914875 3.808161 2.725520 3.871121 3.833127 42 H 5.362868 6.109147 5.433919 6.185349 6.093618 43 H 4.885561 5.066557 4.698359 5.102129 5.371454 44 H 2.733100 1.090345 2.190371 2.807477 4.226505 45 H 3.308935 1.090307 2.180456 2.762142 4.198919 46 H 6.024560 4.220877 2.782146 2.169617 1.092040 47 H 6.795241 4.715249 3.510923 2.171436 1.092343 48 H 5.800488 4.242387 2.825020 2.174008 1.092272 16 17 18 19 20 16 C 0.000000 17 C 2.431255 0.000000 18 C 2.226553 1.365994 0.000000 19 C 7.734872 6.613579 5.702128 0.000000 20 C 3.596588 2.537498 1.474673 4.227536 0.000000 21 C 4.716895 3.034717 2.503523 3.719548 1.400256 22 C 5.972900 4.411582 3.775446 2.453531 2.420885 23 C 6.316432 5.202657 4.266718 1.435418 2.792118 24 C 5.538557 4.939372 3.764819 2.453766 2.421035 25 C 4.155965 3.756664 2.486884 3.720045 1.399887 26 C 3.866603 6.243075 5.748378 10.258445 6.749332 27 C 4.882080 7.240679 6.554606 10.497684 7.363608 28 C 6.137749 8.534578 7.908653 11.833471 8.745121 29 C 6.585694 8.991408 8.551163 12.879208 9.538981 30 C 5.874187 8.214264 7.955295 12.693764 9.079792 31 C 4.527830 6.848470 6.598227 11.451125 7.747265 32 H 6.813544 8.023885 7.121820 8.900438 7.202416 33 H 5.697551 7.608625 7.193693 11.236565 8.050536 34 H 2.452011 4.194264 3.174533 7.071770 3.771618 35 H 2.120053 4.267412 4.329150 9.789981 5.699099 36 H 3.489635 1.079775 2.208817 6.611382 2.940117 37 H 4.822848 2.753521 2.729232 4.584682 2.161165 38 H 6.859437 5.077017 4.648554 2.675452 3.403654 39 H 6.180016 5.875707 4.633398 2.675798 3.404003 40 H 3.778884 4.023117 2.686611 4.593508 2.150991 41 H 4.903994 7.143172 6.283061 9.739652 6.904982 42 H 7.650862 10.059203 9.628987 13.897824 10.610860 43 H 6.517843 8.773480 8.654945 13.585649 9.854525 44 H 3.355829 5.095251 4.950940 9.787848 6.059291 45 H 2.579831 3.931274 3.509362 8.029956 4.423593 46 H 2.771836 4.805553 4.202197 8.590394 5.102685 47 H 2.697347 4.500906 4.416644 9.468584 5.611694 48 H 3.440371 5.716404 5.412397 10.249575 6.538386 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407613 1.399700 0.000000 24 C 2.789309 2.426804 1.399181 0.000000 25 C 2.414437 2.789201 2.407539 1.386106 0.000000 26 C 8.005649 9.042164 8.997717 7.904405 6.702291 27 C 8.678472 9.580663 9.337063 8.131228 7.056145 28 C 10.061680 10.963956 10.697534 9.471529 8.420882 29 C 10.818107 11.820073 11.680502 10.509941 9.377786 30 C 10.293742 11.396269 11.419301 10.342846 9.121040 31 C 8.937293 10.064270 10.147518 9.121728 7.867504 32 H 7.961045 8.394981 8.119202 7.370018 6.881384 33 H 9.047417 10.006092 10.068955 9.184559 8.136878 34 H 5.091103 5.977907 5.817957 4.708925 3.526350 35 H 6.793382 8.061463 8.385666 7.534671 6.162451 36 H 2.942644 4.262001 5.272413 5.281599 4.281392 37 H 1.084385 2.133359 3.385647 3.873459 3.402026 38 H 2.146810 1.083858 2.157649 3.408602 3.873034 39 H 3.873287 3.408707 2.157108 1.083986 2.147622 40 H 3.395742 3.872748 3.390701 2.142374 1.083563 41 H 8.238522 9.025781 8.650247 7.391667 6.418431 42 H 11.896096 12.886911 12.719320 11.529102 10.418882 43 H 11.021497 12.176196 12.282564 11.252430 9.997881 44 H 6.996569 8.148944 8.469340 7.717520 6.493348 45 H 5.341867 6.429217 6.724683 6.024366 4.851720 46 H 6.461401 7.448609 7.319009 6.159398 4.927902 47 H 6.816974 7.974639 8.117586 7.145183 5.828782 48 H 7.844001 8.946168 8.937986 7.824620 6.542547 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405790 1.385310 0.000000 29 C 2.825268 2.428939 1.384950 0.000000 30 C 2.443040 2.785956 2.380688 1.390390 0.000000 31 C 1.394876 2.378931 2.720454 2.394086 1.384323 32 H 5.558297 5.490935 6.267656 7.034809 7.088547 33 H 3.050969 3.546342 3.921112 3.901427 3.445943 34 H 3.196675 3.609142 4.993473 5.876959 5.634827 35 H 2.758537 4.040207 4.998737 5.055837 4.099588 36 H 7.296735 8.315877 9.604750 10.031231 9.209621 37 H 8.304449 9.117999 10.486856 11.128926 10.480228 38 H 10.013479 10.596803 11.980988 12.806985 12.337460 39 H 8.131406 8.173772 9.460980 10.592175 10.566716 40 H 5.897934 6.136975 7.479951 8.485729 8.320000 41 H 2.146080 1.081639 2.145960 3.402905 3.867488 42 H 3.908249 3.404944 2.147758 1.083161 2.162193 43 H 3.410151 3.868849 3.377216 2.162170 1.083385 44 H 2.753122 3.993529 4.929203 4.988545 4.059740 45 H 3.461336 4.469025 5.690004 6.121774 5.431194 46 H 3.332471 3.678418 4.770481 5.475833 5.247984 47 H 4.010051 4.742884 5.666475 5.989542 5.425014 48 H 2.668737 3.205886 3.956481 4.270526 3.875076 31 32 33 34 35 31 C 0.000000 32 H 6.397894 0.000000 33 H 2.983394 4.162808 0.000000 34 H 4.434633 5.028058 4.942253 0.000000 35 H 2.823976 7.125514 4.716786 3.490206 0.000000 36 H 7.846160 8.838234 8.537257 5.234537 5.212468 37 H 9.101586 8.418757 9.218659 5.621573 6.806333 38 H 10.990804 9.141580 10.837613 6.998622 8.928187 39 H 9.422103 7.417802 9.465156 4.995712 8.072144 40 H 7.124510 6.528107 7.565081 2.751928 5.623947 41 H 3.367025 5.153545 4.130066 3.169712 4.522712 42 H 3.386796 7.792967 4.663407 6.930394 6.063092 43 H 2.135633 7.880966 3.960741 6.556387 4.572310 44 H 2.822179 5.161162 2.695233 3.633958 2.562038 45 H 4.114026 4.606079 3.796312 2.540181 3.070567 46 H 4.258820 7.390756 6.181526 2.647120 3.061417 47 H 4.432331 8.586938 6.757997 3.887975 2.512225 48 H 3.076410 7.832986 5.641130 3.742187 2.473978 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726847 2.457270 0.000000 39 H 6.291954 4.957404 4.303628 0.000000 40 H 4.747610 4.298179 4.956588 2.472008 0.000000 41 H 8.218902 8.789549 10.064235 7.331727 5.454558 42 H 11.095146 12.211993 13.878336 11.570554 9.507112 43 H 9.719806 11.124304 13.085630 11.528678 9.238343 44 H 5.985315 6.999949 8.945073 8.242284 6.075992 45 H 4.836778 5.447657 7.241175 6.598894 4.561581 46 H 5.816371 6.898874 8.475506 6.380685 4.040641 47 H 5.392835 7.007323 8.908394 7.556232 5.158051 48 H 6.714196 8.125731 9.936631 8.085645 5.700176 41 42 43 44 45 41 H 0.000000 42 H 4.287927 0.000000 43 H 4.950466 2.518393 0.000000 44 H 4.476388 5.985520 4.539482 0.000000 45 H 4.538396 7.176954 6.087840 1.771906 0.000000 46 H 3.518118 6.435643 6.082381 4.762092 4.411737 47 H 4.911856 6.908924 6.005383 4.906227 4.853217 48 H 3.564015 5.171697 4.573204 4.423908 4.756482 46 47 48 46 H 0.000000 47 H 1.775923 0.000000 48 H 1.774690 1.771119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318904 0.0729686 0.0655488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4680416835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4255848585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000075 0.000016 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3669 3508. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3661 3571. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 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 0.000008396 0.000000485 -0.000007459 2 9 0.000001269 -0.000002214 0.000000247 3 9 0.000000530 -0.000002451 -0.000001772 4 8 -0.000010044 0.000005224 -0.000001853 5 7 0.000004618 0.000005037 0.000003451 6 7 0.000017847 -0.000001432 0.000004767 7 7 -0.000001879 -0.000007644 0.000006795 8 7 -0.000005820 -0.000000544 -0.000001799 9 7 0.000007992 -0.000005147 0.000003360 10 6 0.000004752 0.000000639 0.000000104 11 6 0.000006236 0.000001681 -0.000006492 12 6 -0.000006185 -0.000011667 -0.000001567 13 6 -0.000012243 -0.000011518 -0.000006054 14 6 -0.000002915 0.000000804 0.000009867 15 6 -0.000004569 0.000001162 0.000006205 16 6 0.000002815 0.000000233 -0.000000829 17 6 -0.000000225 0.000000256 0.000001028 18 6 0.000004771 -0.000000614 0.000002963 19 6 -0.000010721 0.000006198 -0.000012555 20 6 -0.000003668 0.000003840 -0.000008599 21 6 -0.000000391 0.000005485 0.000011730 22 6 -0.000001549 -0.000004239 0.000000062 23 6 0.000009599 -0.000008163 -0.000008216 24 6 0.000005169 -0.000006936 0.000013578 25 6 -0.000001464 -0.000003799 -0.000003716 26 6 0.000003905 0.000001174 -0.000001071 27 6 0.000016422 0.000001519 -0.000020437 28 6 -0.000014969 0.000002957 0.000006498 29 6 0.000009495 -0.000006733 0.000003414 30 6 0.000001048 0.000005272 0.000004751 31 6 -0.000013283 0.000012298 -0.000004424 32 1 -0.000002340 -0.000002733 -0.000002729 33 1 -0.000002554 0.000001088 -0.000001643 34 1 0.000003915 -0.000005842 0.000007806 35 1 0.000001311 0.000006061 0.000000156 36 1 -0.000001404 0.000001432 0.000007690 37 1 -0.000002240 0.000001249 -0.000000431 38 1 -0.000001151 -0.000002089 -0.000000377 39 1 -0.000004576 -0.000002156 -0.000001513 40 1 -0.000001604 0.000002480 -0.000005008 41 1 -0.000004903 0.000000562 -0.000000022 42 1 -0.000001319 0.000000499 0.000000046 43 1 0.000000418 -0.000000781 0.000002541 44 1 -0.000001914 0.000003868 0.000001307 45 1 0.000002838 0.000007331 0.000001890 46 1 0.000000793 0.000002220 0.000000602 47 1 -0.000000040 0.000002795 -0.000000413 48 1 -0.000000170 0.000002849 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020437 RMS 0.000005799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014538 RMS 0.000003524 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= 8.61D-09 DEPred=-6.67D-10 R=-1.29D+01 Trust test=-1.29D+01 RLast= 7.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00001 0.00205 0.00334 0.00397 0.00460 Eigenvalues --- 0.00779 0.00825 0.00850 0.01385 0.01527 Eigenvalues --- 0.01657 0.01695 0.01796 0.01902 0.01997 Eigenvalues --- 0.02036 0.02097 0.02139 0.02156 0.02161 Eigenvalues --- 0.02193 0.02210 0.02232 0.02277 0.02314 Eigenvalues --- 0.02365 0.02458 0.02496 0.02556 0.02796 Eigenvalues --- 0.02861 0.03480 0.03580 0.04135 0.04473 Eigenvalues --- 0.04835 0.04984 0.05108 0.05375 0.05538 Eigenvalues --- 0.05602 0.05721 0.06283 0.06557 0.07091 Eigenvalues --- 0.07235 0.08450 0.08597 0.09247 0.11020 Eigenvalues --- 0.11878 0.13058 0.13650 0.13888 0.14220 Eigenvalues --- 0.14603 0.15239 0.15513 0.15734 0.15806 Eigenvalues --- 0.15923 0.15967 0.16035 0.16495 0.16817 Eigenvalues --- 0.17981 0.18801 0.19428 0.20043 0.20800 Eigenvalues --- 0.21187 0.21887 0.22072 0.22574 0.22649 Eigenvalues --- 0.22979 0.23082 0.23497 0.23855 0.24222 Eigenvalues --- 0.24861 0.25168 0.26164 0.26907 0.27684 Eigenvalues --- 0.27968 0.28302 0.28906 0.29920 0.30306 Eigenvalues --- 0.31742 0.32760 0.33164 0.33846 0.34314 Eigenvalues --- 0.34405 0.34530 0.34767 0.35021 0.35270 Eigenvalues --- 0.35493 0.35515 0.35567 0.35631 0.35700 Eigenvalues --- 0.35974 0.36167 0.36390 0.36474 0.36855 Eigenvalues --- 0.37146 0.38127 0.38960 0.39850 0.40318 Eigenvalues --- 0.41718 0.42510 0.43057 0.44027 0.44250 Eigenvalues --- 0.44713 0.45632 0.46317 0.46672 0.47362 Eigenvalues --- 0.48683 0.48934 0.49577 0.50042 0.50994 Eigenvalues --- 0.51811 0.52305 0.52827 0.54289 0.60474 Eigenvalues --- 0.60867 0.65671 1.28232 Eigenvalue 1 is 7.17D-06 Eigenvector: D63 D65 D67 D64 D66 1 0.37087 0.35365 0.35312 0.33676 0.31953 D68 D6 D7 D5 D33 1 0.31901 -0.15137 -0.12580 -0.11596 -0.10793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-6.01737423D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01195 0.04356 0.76096 0.04613 0.13740 Iteration 1 RMS(Cart)= 0.00010403 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 3.27527 -0.00001 -0.00003 0.00000 -0.00003 3.27523 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55974 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54166 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65428 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84122 0.00001 0.00002 0.00000 0.00002 1.84124 R7 2.55559 0.00001 0.00003 0.00000 0.00003 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00001 2.54001 R9 2.73581 0.00001 0.00004 0.00000 0.00004 2.73585 R10 2.49457 0.00000 0.00000 0.00000 -0.00001 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49747 0.00000 -0.00001 0.00000 -0.00001 2.49746 R13 2.46231 0.00000 -0.00001 0.00000 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04252 0.00000 -0.00001 0.00000 -0.00001 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93576 0.00001 0.00002 0.00000 0.00002 2.93578 R19 2.06045 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95522 -0.00001 -0.00003 0.00000 -0.00003 2.95519 R22 2.88409 0.00001 0.00004 0.00000 0.00004 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84687 0.00000 -0.00001 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58136 0.00000 0.00001 0.00000 0.00000 2.58136 R30 2.04048 0.00001 0.00002 0.00000 0.00002 2.04049 R31 2.78673 0.00000 -0.00001 0.00000 -0.00001 2.78672 R32 2.71255 -0.00001 -0.00002 0.00000 -0.00002 2.71253 R33 2.64610 0.00001 0.00003 0.00000 0.00003 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04919 0.00000 0.00001 0.00000 0.00001 2.04920 R37 2.64505 0.00001 0.00002 0.00000 0.00002 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64407 -0.00001 -0.00003 0.00000 -0.00003 2.64404 R40 2.61936 0.00001 0.00001 0.00000 0.00002 2.61938 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 2.63380 0.00001 0.00002 0.00000 0.00002 2.63382 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63596 R45 2.61786 -0.00001 -0.00002 0.00000 -0.00003 2.61783 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61718 -0.00001 -0.00002 0.00000 -0.00002 2.61715 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.56335 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86036 0.00001 0.00005 0.00000 0.00006 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11317 0.00001 0.00004 0.00000 0.00004 2.11321 A5 2.25535 -0.00001 -0.00004 0.00000 -0.00004 2.25531 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78572 0.00001 0.00001 0.00000 0.00001 1.78573 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00001 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14439 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95446 0.00000 0.00002 0.00000 0.00002 1.95448 A16 1.90047 0.00000 -0.00003 0.00000 -0.00002 1.90045 A17 1.86050 -0.00001 -0.00004 0.00000 -0.00004 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91782 0.00001 0.00006 0.00000 0.00006 1.91788 A20 1.89705 0.00000 -0.00003 0.00000 -0.00003 1.89703 A21 1.91346 0.00000 -0.00002 0.00000 -0.00002 1.91345 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91494 0.00000 0.00001 0.00000 0.00000 1.91495 A25 1.90816 0.00000 -0.00003 0.00000 -0.00003 1.90813 A26 1.92751 0.00000 0.00006 0.00000 0.00006 1.92757 A27 1.94425 -0.00001 -0.00006 0.00000 -0.00006 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00001 1.92661 A29 1.88491 0.00000 -0.00002 0.00000 -0.00001 1.88490 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90213 0.00000 0.00004 0.00000 0.00004 1.90217 A32 1.88995 0.00000 0.00003 0.00000 0.00002 1.88997 A33 1.92298 0.00000 -0.00004 0.00000 -0.00004 1.92294 A34 1.92518 0.00000 0.00004 0.00000 0.00004 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 -0.00001 1.92880 A36 1.89860 0.00000 0.00002 0.00000 0.00002 1.89862 A37 1.89676 0.00000 -0.00002 0.00000 -0.00002 1.89674 A38 1.89078 0.00000 0.00001 0.00000 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14657 0.00000 -0.00003 0.00000 -0.00003 2.14654 A41 2.15172 0.00000 0.00003 0.00000 0.00003 2.15175 A42 1.92596 -0.00001 -0.00002 0.00000 -0.00002 1.92595 A43 2.10964 0.00000 0.00002 0.00000 0.00002 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20842 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11332 0.00000 0.00002 0.00000 0.00002 2.11334 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00002 2.09043 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10630 0.00000 -0.00002 0.00000 -0.00002 2.10629 A52 2.10034 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07639 0.00000 0.00003 0.00000 0.00003 2.07642 A54 2.08790 0.00000 0.00001 0.00000 0.00001 2.08790 A55 2.09915 0.00000 -0.00001 0.00000 -0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09183 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09279 0.00000 -0.00002 0.00000 -0.00002 2.09278 A59 2.09855 0.00000 0.00001 0.00000 0.00001 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09580 0.00000 0.00001 0.00000 0.00001 2.09581 A62 2.09957 0.00000 -0.00001 0.00000 -0.00001 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08532 0.00000 -0.00002 0.00000 -0.00002 2.08530 A65 2.09149 0.00000 0.00002 0.00000 0.00002 2.09151 A66 2.09928 0.00000 0.00001 0.00000 0.00001 2.09929 A67 2.13975 0.00000 -0.00002 0.00000 -0.00002 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00001 2.04374 A69 2.09303 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08891 0.00000 -0.00003 0.00000 -0.00003 2.08888 A71 2.10123 0.00000 0.00003 0.00000 0.00003 2.10127 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00001 0.00000 0.00001 2.13831 A75 2.06195 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11858 0.00000 -0.00001 0.00000 -0.00001 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 -0.00001 0.00000 -0.00001 2.08330 A81 2.08374 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05170 0.00000 0.00002 0.00000 0.00002 2.05172 A83 2.14770 0.00000 -0.00002 0.00000 -0.00002 2.14768 A84 3.14154 0.00000 0.00003 0.00000 0.00003 3.14157 A85 3.14190 0.00000 -0.00009 0.00000 -0.00009 3.14182 D1 0.00025 0.00000 0.00003 0.00000 0.00002 0.00028 D2 3.12753 0.00000 0.00004 -0.00001 0.00004 3.12756 D3 0.00807 0.00000 -0.00002 0.00000 -0.00002 0.00806 D4 -3.11311 0.00000 -0.00005 0.00000 -0.00005 -3.11317 D5 1.26613 0.00000 -0.00005 0.00000 -0.00006 1.26607 D6 -0.84719 0.00000 -0.00004 0.00000 -0.00005 -0.84724 D7 -2.94825 0.00000 -0.00010 -0.00001 -0.00011 -2.94836 D8 0.00501 0.00000 0.00002 0.00000 0.00002 0.00503 D9 3.08670 0.00000 0.00007 -0.00001 0.00006 3.08676 D10 -0.00599 0.00000 -0.00002 0.00000 -0.00002 -0.00601 D11 -3.13997 0.00000 0.00002 0.00000 0.00002 -3.13995 D12 -3.08134 0.00000 -0.00008 0.00002 -0.00007 -3.08141 D13 0.06787 0.00000 -0.00005 0.00002 -0.00003 0.06784 D14 -1.58159 0.00000 0.00001 0.00001 0.00002 -1.58157 D15 2.56001 0.00000 0.00001 0.00001 0.00002 2.56003 D16 0.51631 0.00000 0.00007 0.00001 0.00009 0.51640 D17 1.48713 0.00000 0.00008 0.00000 0.00008 1.48720 D18 -0.65446 0.00000 0.00008 -0.00001 0.00007 -0.65438 D19 -2.69815 0.00000 0.00014 0.00000 0.00014 -2.69801 D20 -0.00260 0.00000 -0.00001 0.00000 -0.00001 -0.00261 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 0.00404 0.00000 0.00001 0.00000 0.00001 0.00405 D25 3.13766 0.00000 -0.00003 0.00000 -0.00003 3.13763 D26 -0.00853 0.00000 -0.00003 0.00000 -0.00003 -0.00855 D27 -3.13575 0.00000 -0.00004 0.00001 -0.00004 -3.13579 D28 0.01516 0.00000 0.00001 0.00000 0.00001 0.01517 D29 -3.13625 0.00000 -0.00001 0.00001 -0.00001 -3.13625 D30 0.95379 0.00000 -0.00002 0.00000 -0.00002 0.95377 D31 3.07586 0.00000 -0.00004 0.00000 -0.00004 3.07582 D32 -1.09105 0.00000 0.00002 0.00000 0.00002 -1.09103 D33 3.07771 0.00000 -0.00004 0.00000 -0.00003 3.07767 D34 -1.08341 0.00000 -0.00006 0.00001 -0.00005 -1.08346 D35 1.03286 0.00000 0.00000 0.00001 0.00000 1.03287 D36 -1.11036 0.00000 -0.00003 0.00000 -0.00002 -1.11038 D37 1.01171 0.00000 -0.00005 0.00000 -0.00005 1.01167 D38 3.12798 0.00000 0.00001 0.00000 0.00001 3.12800 D39 -1.04273 0.00000 -0.00001 0.00000 -0.00002 -1.04274 D40 1.08910 0.00000 -0.00005 0.00000 -0.00005 1.08905 D41 -3.13096 0.00000 -0.00002 0.00000 -0.00003 -3.13099 D42 3.12801 0.00000 0.00001 -0.00001 0.00001 3.12802 D43 -1.02334 0.00000 -0.00002 -0.00001 -0.00003 -1.02337 D44 1.03978 0.00000 0.00000 0.00000 0.00000 1.03978 D45 1.02343 0.00000 0.00001 -0.00001 0.00000 1.02343 D46 -3.12793 0.00000 -0.00003 0.00000 -0.00003 -3.12796 D47 -1.06481 0.00000 0.00000 0.00000 -0.00001 -1.06481 D48 -0.02857 0.00000 -0.00004 0.00000 -0.00004 -0.02861 D49 -3.13840 0.00000 -0.00001 0.00000 -0.00001 -3.13841 D50 2.04367 0.00000 -0.00008 0.00000 -0.00008 2.04359 D51 -1.06616 0.00000 -0.00005 0.00001 -0.00005 -1.06621 D52 -2.13088 0.00000 -0.00005 0.00000 -0.00005 -2.13093 D53 1.04247 0.00000 -0.00003 0.00000 -0.00002 1.04245 D54 1.00726 0.00000 -0.00003 0.00000 -0.00003 1.00723 D55 3.10365 0.00000 -0.00001 0.00000 -0.00001 3.10364 D56 -1.08915 0.00000 0.00002 0.00000 0.00002 -1.08913 D57 -1.13136 0.00000 0.00000 -0.00001 -0.00001 -1.13137 D58 0.96503 0.00000 0.00002 0.00000 0.00002 0.96505 D59 3.05541 0.00000 0.00005 0.00000 0.00005 3.05546 D60 3.08526 0.00000 -0.00006 0.00000 -0.00006 3.08520 D61 -1.10154 0.00000 -0.00004 0.00000 -0.00004 -1.10157 D62 0.98885 0.00000 -0.00001 0.00000 -0.00001 0.98884 D63 2.36971 0.00000 -0.00002 0.00003 0.00001 2.36973 D64 -0.78756 0.00000 0.00000 0.00003 0.00003 -0.78753 D65 -1.76441 0.00000 -0.00009 0.00003 -0.00005 -1.76446 D66 1.36150 0.00000 -0.00007 0.00003 -0.00004 1.36146 D67 0.30968 0.00000 -0.00002 0.00003 0.00001 0.30969 D68 -2.84759 0.00000 0.00000 0.00002 0.00002 -2.84757 D69 -0.01466 0.00000 0.00001 0.00000 0.00000 -0.01466 D70 3.13758 0.00000 0.00003 -0.00001 0.00003 3.13761 D71 3.10447 0.00000 0.00005 0.00000 0.00004 3.10451 D72 -0.02648 0.00000 0.00007 0.00000 0.00007 -0.02641 D73 2.83191 0.00000 -0.00001 0.00001 0.00000 2.83191 D74 -0.30741 0.00000 -0.00003 0.00001 -0.00003 -0.30744 D75 -0.32083 0.00000 -0.00004 0.00001 -0.00002 -0.32085 D76 2.82304 0.00000 -0.00006 0.00001 -0.00005 2.82299 D77 3.13270 0.00000 -0.00001 0.00000 -0.00001 3.13269 D78 -0.02740 0.00000 0.00002 0.00000 0.00002 -0.02738 D79 -0.01116 0.00000 0.00001 0.00000 0.00002 -0.01114 D80 3.11193 0.00000 0.00005 0.00000 0.00005 3.11198 D81 -3.13631 0.00000 -0.00002 0.00000 -0.00002 -3.13633 D82 -0.00136 0.00000 0.00005 0.00000 0.00005 -0.00131 D83 0.00752 0.00000 -0.00004 0.00000 -0.00005 0.00747 D84 -3.14072 0.00000 0.00002 -0.00001 0.00002 -3.14070 D85 0.00723 0.00000 0.00005 0.00000 0.00005 0.00728 D86 3.13921 0.00000 0.00002 0.00000 0.00002 3.13922 D87 -3.11611 0.00000 0.00002 0.00000 0.00002 -3.11609 D88 0.01587 0.00000 -0.00001 0.00000 -0.00001 0.01586 D89 3.13810 0.00000 -0.00021 -0.00001 -0.00021 3.13789 D90 0.00043 0.00000 -0.00008 -0.00001 -0.00009 0.00034 D91 0.00611 0.00000 -0.00018 0.00000 -0.00018 0.00593 D92 -3.13157 0.00000 -0.00005 0.00000 -0.00006 -3.13163 D93 3.14150 0.00000 0.00018 0.00001 0.00018 -3.14150 D94 0.00313 0.00000 0.00016 0.00001 0.00017 0.00330 D95 -0.00401 0.00000 0.00005 0.00000 0.00006 -0.00395 D96 3.14081 0.00000 0.00004 0.00001 0.00004 3.14085 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13495 0.00000 -0.00006 0.00000 -0.00006 -3.13500 D99 3.13834 0.00000 0.00003 0.00000 0.00003 3.13837 D100 0.00341 0.00000 -0.00004 0.00000 -0.00004 0.00337 D101 -3.10973 0.00000 0.00001 0.00000 0.00001 -3.10972 D102 0.02727 0.00000 0.00005 0.00000 0.00005 0.02732 D103 0.00181 0.00000 -0.00002 0.00000 -0.00002 0.00179 D104 3.13881 0.00000 0.00002 0.00000 0.00002 3.13883 D105 -0.02194 0.00000 -0.00009 -0.00001 -0.00010 -0.02204 D106 3.10889 0.00000 -0.00007 -0.00001 -0.00007 3.10882 D107 -3.13273 0.00000 -0.00006 0.00000 -0.00007 -3.13280 D108 -0.00190 0.00000 -0.00004 0.00000 -0.00004 -0.00194 D109 3.13906 0.00000 0.00005 0.00001 0.00005 3.13912 D110 -0.00053 0.00000 0.00005 0.00000 0.00006 -0.00047 D111 0.00210 0.00000 0.00001 0.00001 0.00001 0.00211 D112 -3.13750 0.00000 0.00001 0.00000 0.00002 -3.13748 D113 -3.14036 0.00000 -0.00003 -0.00001 -0.00003 -3.14039 D114 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D115 -0.00078 0.00000 -0.00003 0.00000 -0.00004 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00070 D118 3.14110 0.00000 0.00006 0.00000 0.00006 3.14116 D119 -3.14033 0.00000 -0.00005 0.00000 -0.00005 -3.14038 D120 0.00004 0.00000 0.00003 0.00000 0.00004 0.00008 D121 3.13165 0.00000 0.00008 0.00000 0.00009 3.13174 D122 0.00063 0.00000 0.00006 0.00000 0.00006 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000792 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-9.078415D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927855 6.677669 2 9 0 -2.006174 10.812540 2.835537 3 9 0 2.413160 9.468303 0.000841 4 8 0 1.073019 8.393373 4.472309 5 7 0 1.116880 11.170557 5.083990 6 7 0 2.152659 10.907501 5.912772 7 7 0 2.697581 12.553260 4.461000 8 7 0 -0.511497 7.358103 6.486380 9 7 0 3.790028 4.281262 11.978017 10 6 0 3.071341 11.761209 5.500725 11 6 0 1.461873 12.147059 4.227215 12 6 0 -0.104888 10.396308 5.145682 13 6 0 -0.064363 9.169077 4.193960 14 6 0 -1.365223 8.319720 4.372528 15 6 0 -1.374042 7.104586 3.433811 16 6 0 -1.499551 7.859477 5.800689 17 6 0 -2.209305 7.235540 8.040779 18 6 0 -0.891028 7.006868 7.765457 19 6 0 2.997899 4.743594 11.268016 20 6 0 0.109586 6.428522 8.681388 21 6 0 -0.108427 6.397909 10.064243 22 6 0 0.832829 5.842964 10.916278 23 6 0 2.017465 5.315530 10.389362 24 6 0 2.251171 5.348283 9.010241 25 6 0 1.300435 5.902061 8.167185 26 6 0 0.063022 9.652207 2.751846 27 6 0 1.188611 9.324923 1.997859 28 6 0 1.314183 9.798904 0.702244 29 6 0 0.354149 10.599542 0.106117 30 6 0 -0.774457 10.932180 0.846926 31 6 0 -0.898442 10.457631 2.141442 32 1 0 4.042982 11.818833 5.970650 33 1 0 0.791099 12.526705 3.470012 34 1 0 0.903500 7.945437 5.320811 35 1 0 -2.219682 8.957469 4.136207 36 1 0 -2.757855 7.021930 8.945985 37 1 0 -1.011570 6.824967 10.485970 38 1 0 0.658238 5.824750 11.985827 39 1 0 3.169787 4.939712 8.604988 40 1 0 1.475163 5.923681 7.098015 41 1 0 1.961670 8.704678 2.430998 42 1 0 0.486810 10.952872 -0.909165 43 1 0 -1.557576 11.555516 0.432326 44 1 0 -0.946551 11.044998 4.901398 45 1 0 -0.209751 10.061715 6.178067 46 1 0 -0.495131 6.482290 3.614966 47 1 0 -2.270875 6.503563 3.600140 48 1 0 -1.365200 7.427045 2.390254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904799 0.000000 3 F 8.728039 5.419685 0.000000 4 O 4.648886 4.244152 4.790144 0.000000 5 N 5.472235 3.864865 5.515107 2.844086 0.000000 6 N 5.995023 5.174388 6.090162 3.092151 1.352375 7 N 7.660924 5.272338 5.430550 4.465870 2.190571 8 N 2.553164 5.243648 7.420834 2.763866 4.376427 9 N 9.348778 12.642725 13.124553 8.979268 10.106222 10 C 7.270146 5.812431 5.994943 4.048858 2.083856 11 C 6.606932 3.968005 5.093419 3.781724 1.344113 12 C 4.096456 3.020746 5.802685 2.419225 1.447751 13 C 4.035575 2.883906 4.879539 1.404576 2.488656 14 C 2.848969 2.997884 5.891270 2.441394 3.846333 15 C 3.717679 3.808732 5.631637 2.954244 5.045780 16 C 1.733179 4.215374 7.178848 2.944105 4.280492 17 C 1.717968 6.319078 9.539026 4.984798 5.940578 18 C 2.539573 6.326990 8.790084 4.077340 5.343993 19 C 8.191499 11.531676 12.231681 7.950326 9.115167 20 C 3.986026 7.607235 9.481488 4.743963 6.036788 21 C 4.704242 8.680127 10.819324 6.053711 7.005888 22 C 6.078560 9.902272 11.609792 6.934479 7.904398 23 C 6.760534 10.171876 11.194796 6.736216 7.952318 24 C 6.292497 9.279550 9.908081 5.590477 7.113433 25 C 4.975475 7.966990 8.980278 4.462113 6.107113 26 C 5.265381 2.373804 3.622844 2.358973 2.975718 27 C 6.429431 3.622341 2.346947 2.646517 3.596625 28 C 7.599845 4.074698 1.344996 4.030766 4.595656 29 C 7.843855 3.614723 2.351662 4.944451 5.068237 30 C 6.924240 2.342224 3.608282 4.796052 4.646148 31 C 5.600353 1.354547 4.065421 3.685209 3.637083 32 H 8.071149 6.887224 6.619662 4.774881 3.125460 33 H 6.764411 3.341506 4.901026 4.262454 2.133119 34 H 4.125946 4.781534 5.735876 0.974340 3.240835 35 H 2.849039 2.275658 6.231005 3.357536 4.114449 36 H 2.453815 7.229891 10.617896 6.047331 6.865834 37 H 4.432296 8.684417 11.342571 6.555114 7.252299 38 H 6.777205 10.756623 12.648917 7.951277 8.742045 39 H 7.114947 9.724570 9.752536 5.779554 7.445488 40 H 4.914990 7.361343 7.988370 3.627041 5.631551 41 H 6.571575 4.511155 2.587011 2.248014 3.719220 42 H 8.878022 4.500828 2.596706 5.987899 6.030114 43 H 7.363724 2.555127 4.506594 5.765470 5.379487 44 H 4.130295 2.333371 6.147282 3.360639 2.075295 45 H 3.542453 3.868253 6.737204 2.708962 2.046090 46 H 4.208175 4.652078 5.516913 2.616556 5.170730 47 H 3.467152 4.384287 6.609449 3.938742 5.954790 48 H 4.613263 3.474291 4.914472 3.348680 5.237443 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474928 6.433506 0.000000 9 N 9.131003 11.230537 7.624182 0.000000 10 C 1.320067 1.359437 5.761561 9.920759 0.000000 11 C 2.203359 1.321601 5.650850 11.285655 2.088323 12 C 2.438497 3.602092 3.345668 9.962177 3.475262 13 C 3.300246 4.376339 2.955460 9.966876 4.273105 14 C 4.630816 5.868310 2.474253 10.036395 5.727109 15 C 5.748481 6.879047 3.182206 10.375078 6.761487 16 C 4.758325 6.437568 1.302996 8.884968 6.017188 17 C 6.085922 8.072825 2.305153 7.760258 7.403971 18 C 5.283125 7.386476 1.379655 6.861988 6.590383 19 C 8.208948 10.364196 6.481941 1.159880 9.083720 20 C 5.648065 7.875393 2.463316 5.387406 6.879402 21 C 6.533272 8.783983 3.726331 4.831220 7.726682 22 C 7.240619 9.496104 4.871022 3.508736 8.328552 23 C 7.164376 9.380447 5.079471 2.595288 8.158200 24 C 6.364661 8.532676 4.247538 3.509176 7.356290 25 C 5.555456 7.741206 2.868495 4.831926 6.676507 26 C 3.991717 4.275304 4.420376 11.307514 4.588487 27 C 4.331338 4.331999 5.187058 11.480829 4.663714 28 C 5.392739 4.860917 6.538108 12.795205 5.473908 29 C 6.086602 5.317301 7.208608 13.880488 6.150967 30 C 5.850762 5.267303 6.681813 13.746652 6.093873 31 C 4.871810 4.764807 5.351195 12.525474 5.361275 32 H 2.099332 2.151402 6.395887 9.641962 1.080850 33 H 3.231523 2.148821 6.124514 12.221582 3.147901 34 H 3.268736 5.018967 1.925027 8.128753 4.392268 35 H 5.106483 6.100383 3.316501 10.930577 6.141481 36 H 6.957815 8.970645 3.347953 7.718760 8.264993 37 H 6.898809 9.103374 4.065836 5.634890 8.117224 38 H 8.059134 10.298291 5.827809 3.491494 9.117081 39 H 6.625488 8.681114 4.887635 3.492217 7.495263 40 H 5.167423 7.238748 2.525566 5.645402 6.259062 41 H 4.124520 4.412942 4.937201 10.679658 4.471798 42 H 7.022531 6.023904 8.283300 14.882913 6.958440 43 H 6.649892 5.944078 7.440707 14.656556 6.867157 44 H 3.262957 3.968438 4.036662 10.874827 4.124997 45 H 2.523236 4.196272 2.737814 9.113248 3.756679 46 H 5.645635 6.911285 3.002055 9.651307 6.644005 47 H 6.656621 7.875625 3.486551 10.576483 7.732680 48 H 6.074294 6.860923 4.184711 11.331263 6.938509 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346473 1.553549 0.000000 14 C 4.760474 2.549202 1.563819 0.000000 15 C 5.839387 3.921312 2.560314 1.535519 0.000000 16 C 5.443272 2.968102 2.521189 1.506490 2.487514 17 C 7.221069 4.774999 4.810132 3.917141 4.683906 18 C 6.669098 4.355404 4.256068 3.668843 4.359588 19 C 10.331677 8.891763 8.888455 8.909168 9.277011 20 C 7.373601 5.318885 5.260980 4.931325 5.495024 21 C 8.342030 6.338726 6.491652 6.137468 6.787032 22 C 9.213081 7.410265 7.553644 7.333922 7.902486 23 C 9.216861 7.603609 7.587282 7.527950 7.942464 24 C 8.350070 6.779999 6.569378 6.589091 6.879196 25 C 7.385758 5.594879 5.321897 5.229744 5.568099 26 C 3.218352 2.512436 1.526215 2.538112 3.003431 27 C 3.606820 3.567884 2.533197 3.629263 3.682261 28 C 4.238050 4.702638 3.806462 4.778931 4.684801 29 C 4.539307 5.064508 4.351073 5.133818 5.125906 30 C 4.231248 4.383468 3.849078 4.427620 4.658536 31 C 3.574311 3.107885 2.562984 3.125107 3.624820 32 H 3.131999 4.461948 5.200781 6.636751 7.616025 33 H 1.080475 2.854690 3.539715 4.812794 5.838538 34 H 4.377369 2.655991 1.924538 2.487254 3.074899 35 H 4.871921 2.749845 2.166451 1.092095 2.154447 36 H 8.144927 5.732971 5.869146 4.953806 5.683822 37 H 8.579895 6.488083 6.780962 6.303454 7.067002 38 H 10.040591 8.262510 8.509986 8.263267 8.882855 39 H 8.603936 7.243255 6.914075 7.064311 7.216242 40 H 6.853619 5.129577 4.619120 4.608370 4.789457 41 H 3.914867 3.808122 2.725530 3.871169 3.833133 42 H 5.362763 6.109095 5.433930 6.185450 6.093727 43 H 4.885507 5.066536 4.698368 5.102211 5.371533 44 H 2.733050 1.090353 2.190389 2.807514 4.226513 45 H 3.308899 1.090306 2.180510 2.762179 4.198944 46 H 6.024477 4.220773 2.782017 2.169587 1.092042 47 H 6.795269 4.715259 3.510881 2.171455 1.092338 48 H 5.800457 4.242322 2.824926 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734820 6.613609 5.702112 0.000000 20 C 3.596579 2.537501 1.474667 4.227527 0.000000 21 C 4.716916 3.034752 2.503540 3.719555 1.400269 22 C 5.972903 4.411614 3.775451 2.453541 2.420886 23 C 6.316406 5.202678 4.266712 1.435408 2.792119 24 C 5.538522 4.939376 3.764812 2.453733 2.421043 25 C 4.155923 3.756650 2.486864 3.720025 1.399889 26 C 3.866647 6.243121 5.748419 10.258321 6.749354 27 C 4.882137 7.240735 6.554652 10.497519 7.363626 28 C 6.137803 8.534630 7.908692 11.833284 8.745129 29 C 6.585766 8.991478 8.551214 12.879035 9.538999 30 C 5.874269 8.214346 7.955359 12.693636 9.079828 31 C 4.527894 6.848534 6.598285 11.451028 7.747305 32 H 6.813594 8.023909 7.121854 8.900185 7.202441 33 H 5.697557 7.608599 7.193678 11.236354 8.050511 34 H 2.452004 4.194251 3.174514 7.071602 3.771579 35 H 2.120065 4.267415 4.329159 9.789923 5.699099 36 H 3.489656 1.079783 2.208826 6.611456 2.940129 37 H 4.822882 2.753560 2.729250 4.584708 2.161174 38 H 6.859453 5.077059 4.648564 2.675475 3.403656 39 H 6.179955 5.875695 4.633376 2.675766 3.404002 40 H 3.778794 4.023069 2.686565 4.593500 2.150985 41 H 4.904002 7.143183 6.283065 9.739448 6.904961 42 H 7.650938 10.059279 9.629042 13.897641 10.610878 43 H 6.517928 8.773568 8.655015 13.585537 9.854568 44 H 3.355903 5.095316 4.951002 9.787758 6.059340 45 H 2.579894 3.931308 3.509421 8.029882 4.423650 46 H 2.771802 4.805580 4.202201 8.590314 5.102666 47 H 2.697380 4.500985 4.416691 9.468569 5.611712 48 H 3.440365 5.716434 5.412411 10.249497 6.538379 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407535 1.386114 0.000000 26 C 8.005685 9.042172 8.997681 7.904382 6.702289 27 C 8.678494 9.580647 9.336999 8.131186 7.056137 28 C 10.061691 10.963925 10.697454 9.471472 8.420862 29 C 10.818132 11.820057 11.680434 10.509892 9.377772 30 C 10.293792 11.396286 11.419268 10.342825 9.121045 31 C 8.937351 10.064303 10.147507 9.121726 7.867519 32 H 7.961038 8.394959 8.119156 7.370055 6.881462 33 H 9.047385 10.006049 10.068884 9.184535 8.136877 34 H 5.091069 5.977845 5.817864 4.708855 3.526299 35 H 6.793405 8.061471 8.385647 7.534649 6.162428 36 H 2.942681 4.262045 5.272458 5.281625 4.281396 37 H 1.084388 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238502 9.025723 8.650145 7.391592 6.418391 42 H 11.896120 12.886892 12.719247 11.529049 10.418867 43 H 11.021559 12.176228 12.282545 11.252418 9.997891 44 H 6.996632 8.148996 8.469354 7.717550 6.493390 45 H 5.341919 6.429267 6.724713 6.024432 4.851801 46 H 6.461411 7.448581 7.318941 6.159312 4.927820 47 H 6.817036 7.974663 8.117562 7.145121 5.828718 48 H 7.844023 8.946157 8.937933 7.824551 6.542485 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394091 1.384320 32 H 5.558332 5.490909 6.267580 7.034692 7.088471 33 H 3.051000 3.546358 3.921104 3.901368 3.445876 34 H 3.196725 3.609194 4.993513 5.876997 5.634876 35 H 2.758596 4.040299 4.998832 5.055951 4.099699 36 H 7.296784 8.315937 9.604808 10.031308 9.209706 37 H 8.304499 9.118037 10.486884 11.128969 10.480296 38 H 10.013496 10.596792 11.980960 12.806975 12.337486 39 H 8.131351 8.173695 9.460888 10.592087 10.566659 40 H 5.897901 6.136949 7.479917 8.485693 8.319974 41 H 2.146071 1.081635 2.145964 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993508 4.929154 4.988483 4.059691 45 H 3.461372 4.469051 5.689999 6.121750 5.431176 46 H 3.332399 3.678394 4.770482 5.475862 5.248009 47 H 4.010066 4.742933 5.666543 5.989657 5.425137 48 H 2.668691 3.205911 3.956538 4.270619 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983407 4.162813 0.000000 34 H 4.434693 5.028104 4.942277 0.000000 35 H 2.824049 7.125555 4.716785 3.490238 0.000000 36 H 7.846226 8.838228 8.537207 5.234526 5.212475 37 H 9.101659 8.418748 9.218628 5.621549 6.806363 38 H 10.990848 9.141547 10.837571 6.998564 8.928206 39 H 9.422067 7.417851 9.465126 4.995624 8.072097 40 H 7.124487 6.528205 7.565069 2.751863 5.623882 41 H 3.367035 5.153538 4.130094 3.169731 4.522759 42 H 3.386796 7.792823 4.663339 6.930432 6.063210 43 H 2.135623 7.880902 3.960684 6.556436 4.572414 44 H 2.822175 5.161159 2.695134 3.633989 2.562061 45 H 4.114048 4.606107 3.796240 2.540246 3.070565 46 H 4.258787 7.390697 6.181452 2.647050 3.061418 47 H 4.432384 8.586979 6.758022 3.887978 2.512299 48 H 3.076398 7.832973 5.641103 3.742178 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726898 2.457287 0.000000 39 H 6.291967 4.957421 4.303631 0.000000 40 H 4.747587 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789542 10.064178 7.331622 5.454510 42 H 11.095230 12.212036 13.878322 11.570461 9.507078 43 H 9.719899 11.124386 13.085674 11.528627 9.238316 44 H 5.985364 7.000024 8.945137 8.242290 6.075995 45 H 4.836785 5.447704 7.241225 6.598950 4.561641 46 H 5.816433 6.898900 8.475489 6.380556 4.040511 47 H 5.392950 7.007411 8.908436 7.556120 5.157925 48 H 6.714254 8.125771 9.936632 8.085534 5.700068 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476352 5.985453 4.539447 0.000000 45 H 4.538409 7.176923 6.087825 1.771893 0.000000 46 H 3.518048 6.435687 6.082402 4.762037 4.411713 47 H 4.911847 6.909052 6.005503 4.906297 4.853287 48 H 3.563997 5.171805 4.573266 4.423878 4.756478 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729700 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668723451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244156048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000140 -0.000038 0.000034 Rot= 1.000000 0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3669 3579. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3668 3469. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000431 0.000001801 0.000001332 2 9 0.000000185 0.000001867 0.000001509 3 9 -0.000001625 -0.000000497 -0.000000634 4 8 -0.000000163 -0.000000648 0.000000213 5 7 0.000001822 0.000000086 -0.000000848 6 7 0.000001845 -0.000001569 0.000000115 7 7 0.000001490 -0.000001308 -0.000000332 8 7 -0.000000210 0.000000202 0.000000216 9 7 -0.000000388 -0.000003049 -0.000002164 10 6 0.000002453 -0.000001976 -0.000000489 11 6 0.000001622 -0.000000601 -0.000000495 12 6 0.000001178 0.000000170 0.000000533 13 6 -0.000000033 0.000000945 0.000000872 14 6 -0.000000728 0.000000842 0.000000509 15 6 -0.000001658 0.000001171 0.000000570 16 6 0.000000448 0.000001251 0.000000768 17 6 0.000000228 0.000001487 0.000001033 18 6 0.000000213 0.000000643 -0.000000177 19 6 -0.000000063 -0.000002504 -0.000001630 20 6 -0.000000261 -0.000000499 -0.000000496 21 6 0.000000424 -0.000000223 -0.000000208 22 6 0.000000895 -0.000001185 -0.000000331 23 6 0.000000014 -0.000001755 -0.000001094 24 6 -0.000000814 -0.000001579 -0.000001263 25 6 -0.000000496 -0.000001110 -0.000000561 26 6 -0.000000374 0.000000827 0.000000531 27 6 -0.000000581 -0.000000183 -0.000000562 28 6 -0.000001394 0.000000230 -0.000000542 29 6 -0.000000774 0.000000525 0.000000554 30 6 -0.000000107 0.000001223 0.000000503 31 6 -0.000000236 0.000001395 0.000000349 32 1 0.000002327 -0.000002494 -0.000000999 33 1 0.000001874 -0.000000180 0.000000439 34 1 -0.000000659 -0.000000058 -0.000000457 35 1 -0.000000364 0.000002069 0.000000954 36 1 0.000000426 0.000001485 0.000001157 37 1 0.000000827 0.000000259 0.000000424 38 1 0.000000936 -0.000001072 -0.000000546 39 1 -0.000000991 -0.000002138 -0.000001567 40 1 -0.000000988 -0.000000931 -0.000000736 41 1 -0.000001104 -0.000000665 -0.000000613 42 1 -0.000001052 0.000000654 0.000000286 43 1 -0.000000089 0.000001900 0.000001224 44 1 0.000001439 0.000000984 0.000000773 45 1 0.000001128 -0.000000086 0.000000523 46 1 -0.000002217 0.000000813 0.000000032 47 1 -0.000001998 0.000001975 0.000000811 48 1 -0.000001978 0.000001505 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000671 RMS 0.000000168 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= -8.96D-09 DEPred=-9.08D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 6.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00017 0.00320 0.00439 0.00502 0.00738 Eigenvalues --- 0.00949 0.01027 0.01153 0.01278 0.01523 Eigenvalues --- 0.01648 0.01770 0.01844 0.01916 0.02022 Eigenvalues --- 0.02048 0.02095 0.02149 0.02171 0.02174 Eigenvalues --- 0.02197 0.02206 0.02247 0.02297 0.02341 Eigenvalues --- 0.02364 0.02583 0.02634 0.02849 0.02994 Eigenvalues --- 0.03350 0.03501 0.03907 0.04123 0.04354 Eigenvalues --- 0.04866 0.05002 0.05352 0.05456 0.05577 Eigenvalues --- 0.05942 0.06043 0.06476 0.07018 0.07287 Eigenvalues --- 0.07800 0.08680 0.08932 0.09223 0.10767 Eigenvalues --- 0.12360 0.13142 0.13787 0.13993 0.14560 Eigenvalues --- 0.14744 0.15201 0.15614 0.15675 0.15782 Eigenvalues --- 0.15916 0.15948 0.16104 0.16870 0.17521 Eigenvalues --- 0.18000 0.18459 0.19754 0.20477 0.21026 Eigenvalues --- 0.21331 0.21749 0.22014 0.22237 0.22656 Eigenvalues --- 0.22931 0.23203 0.23642 0.23980 0.24619 Eigenvalues --- 0.24834 0.25085 0.26263 0.26798 0.27302 Eigenvalues --- 0.28065 0.28256 0.30027 0.30373 0.30828 Eigenvalues --- 0.32307 0.32996 0.33187 0.34316 0.34405 Eigenvalues --- 0.34494 0.34539 0.34750 0.35168 0.35412 Eigenvalues --- 0.35488 0.35524 0.35558 0.35599 0.35861 Eigenvalues --- 0.36041 0.36195 0.36398 0.36543 0.36812 Eigenvalues --- 0.37869 0.38737 0.39421 0.39893 0.40457 Eigenvalues --- 0.42187 0.43044 0.43703 0.44017 0.44813 Eigenvalues --- 0.45285 0.45677 0.46493 0.47276 0.48194 Eigenvalues --- 0.48454 0.48664 0.50266 0.50894 0.51881 Eigenvalues --- 0.52479 0.52898 0.54062 0.57610 0.60891 Eigenvalues --- 0.63267 0.67462 1.27819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-1.41348418D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35237 0.00824 0.02294 0.29293 0.32352 Iteration 1 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 -0.00001 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 -0.00002 -0.00002 1.86040 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00001 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90044 A17 1.86046 0.00000 0.00000 -0.00001 -0.00001 1.86045 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86972 0.00000 0.00000 0.00000 0.00001 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00001 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98480 A40 2.14654 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-8.090732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927862 6.677643 2 9 0 -2.006170 10.812530 2.835594 3 9 0 2.413105 9.468334 0.000787 4 8 0 1.073055 8.393386 4.472297 5 7 0 1.116890 11.170541 5.083993 6 7 0 2.152659 10.907517 5.912808 7 7 0 2.697576 12.553279 4.461040 8 7 0 -0.511474 7.358072 6.486352 9 7 0 3.789952 4.281229 11.978066 10 6 0 3.071329 11.761248 5.500779 11 6 0 1.461887 12.147050 4.227225 12 6 0 -0.104873 10.396280 5.145683 13 6 0 -0.064339 9.169071 4.193950 14 6 0 -1.365196 8.319702 4.372508 15 6 0 -1.373999 7.104573 3.433792 16 6 0 -1.499525 7.859462 5.800666 17 6 0 -2.209274 7.235581 8.040768 18 6 0 -0.891006 7.006874 7.765437 19 6 0 2.997846 4.743576 11.268047 20 6 0 0.109600 6.428532 8.681379 21 6 0 -0.108401 6.397985 10.064233 22 6 0 0.832837 5.843030 10.916281 23 6 0 2.017443 5.315529 10.389378 24 6 0 2.251135 5.348205 9.010252 25 6 0 1.300413 5.901986 8.167180 26 6 0 0.063034 9.652218 2.751847 27 6 0 1.188612 9.324948 1.997837 28 6 0 1.314144 9.798925 0.702217 29 6 0 0.354086 10.599548 0.106110 30 6 0 -0.774505 10.932178 0.846945 31 6 0 -0.898452 10.457636 2.141468 32 1 0 4.042956 11.818904 5.970731 33 1 0 0.791128 12.526682 3.470007 34 1 0 0.903512 7.945431 5.320780 35 1 0 -2.219662 8.957440 4.136183 36 1 0 -2.757814 7.021979 8.945980 37 1 0 -1.011522 6.825104 10.485944 38 1 0 0.658250 5.824858 11.985830 39 1 0 3.169730 4.939578 8.605010 40 1 0 1.475116 5.923546 7.098004 41 1 0 1.961694 8.704722 2.430965 42 1 0 0.486715 10.952867 -0.909178 43 1 0 -1.557645 11.555500 0.432364 44 1 0 -0.946539 11.044970 4.901405 45 1 0 -0.209725 10.061684 6.178070 46 1 0 -0.495050 6.482318 3.614911 47 1 0 -2.270797 6.503509 3.600158 48 1 0 -1.365210 7.427028 2.390234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904719 0.000000 3 F 8.728014 5.419685 0.000000 4 O 4.648888 4.244134 4.790161 0.000000 5 N 5.472200 3.864838 5.515131 2.844061 0.000000 6 N 5.994996 5.174372 6.090244 3.092162 1.352381 7 N 7.660887 5.272334 5.430623 4.465859 2.190571 8 N 2.553168 5.243608 7.420844 2.763879 4.376426 9 N 9.348761 12.642694 13.124670 8.979306 10.106242 10 C 7.270116 5.812424 5.995050 4.048872 2.083861 11 C 6.606899 3.967997 5.093438 3.781698 1.344114 12 C 4.096416 3.020713 5.802693 2.419203 1.447753 13 C 4.035559 2.883886 4.879539 1.404574 2.488647 14 C 2.848959 2.997857 5.891253 2.441404 3.846329 15 C 3.717685 3.808730 5.631611 2.954252 5.045770 16 C 1.733177 4.215323 7.178840 2.944114 4.280478 17 C 1.717967 6.318991 9.539018 4.984795 5.940521 18 C 2.539571 6.326923 8.790092 4.077343 5.343960 19 C 8.191482 11.531636 12.231778 7.950356 9.115174 20 C 3.986023 7.607175 9.481519 4.743972 6.036759 21 C 4.704230 8.680032 10.819334 6.053695 7.005814 22 C 6.078548 9.902191 11.609827 6.934476 7.904343 23 C 6.760523 10.171830 11.194872 6.736240 7.952312 24 C 6.292493 9.279541 9.908186 5.590531 7.113482 25 C 4.975473 7.966978 8.980362 4.462167 6.107160 26 C 5.265353 2.373803 3.622841 2.358972 2.975706 27 C 6.429415 3.622343 2.346945 2.646527 3.596626 28 C 7.599811 4.074700 1.344995 4.030777 4.595672 29 C 7.843799 3.614727 2.351659 4.944456 5.068256 30 C 6.924174 2.342230 3.608280 4.796052 4.646157 31 C 5.600296 1.354548 4.065420 3.685204 3.637072 32 H 8.071124 6.887220 6.619805 4.774912 3.125466 33 H 6.764382 3.341508 4.900999 4.262417 2.133117 34 H 4.125933 4.781492 5.735890 0.974338 3.240823 35 H 2.849023 2.275625 6.230975 3.357546 4.114455 36 H 2.453820 7.229804 10.617888 6.047327 6.865773 37 H 4.432273 8.684282 11.342542 6.555069 7.252175 38 H 6.777189 10.756525 12.648940 7.951263 8.741970 39 H 7.114946 9.724591 9.752680 5.779633 7.445577 40 H 4.914982 7.361363 7.988482 3.627135 5.631654 41 H 6.571580 4.511156 2.587014 2.248031 3.719209 42 H 8.877959 4.500832 2.596700 5.987905 6.030141 43 H 7.363640 2.555130 4.506593 5.765466 5.379496 44 H 4.130246 2.333328 6.147279 3.360623 2.075294 45 H 3.542424 3.868220 6.737220 2.708950 2.046088 46 H 4.208220 4.652048 5.516843 2.616533 5.170686 47 H 3.467148 4.384318 6.609432 3.938732 5.954778 48 H 4.613247 3.474305 4.914474 3.348726 5.237466 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474943 6.433511 0.000000 9 N 9.131034 11.230573 7.624182 0.000000 10 C 1.320068 1.359434 5.761579 9.920804 0.000000 11 C 2.203360 1.321597 5.650851 11.285679 2.088322 12 C 2.438502 3.602096 3.345658 9.962177 3.475268 13 C 3.300265 4.376342 2.955462 9.966896 4.273125 14 C 4.630833 5.868315 2.474249 10.036400 5.727127 15 C 5.748497 6.879052 3.182190 10.375079 6.761509 16 C 4.758326 6.437559 1.302997 8.884964 6.017190 17 C 6.085868 8.072765 2.305154 7.760234 7.403916 18 C 5.283100 7.386444 1.379653 6.861979 6.590360 19 C 8.208964 10.364215 6.481938 1.159881 9.083749 20 C 5.648042 7.875366 2.463315 5.387397 6.879383 21 C 6.533193 8.783901 3.726321 4.831208 7.726603 22 C 7.240559 9.496042 4.871016 3.508723 8.328494 23 C 7.164376 9.380447 5.079470 2.595283 8.158208 24 C 6.364731 8.532744 4.247545 3.509176 7.356374 25 C 5.555525 7.741268 2.868502 4.831926 6.676585 26 C 3.991739 4.275314 4.420373 11.307545 4.588516 27 C 4.331386 4.332027 5.187066 11.480898 4.663773 28 C 5.392804 4.860977 6.538109 12.795287 5.473994 29 C 6.086661 5.317370 7.208595 13.880550 6.151049 30 C 5.850800 5.267352 6.681791 13.746681 6.093929 31 C 4.871824 4.764824 5.351174 12.525486 5.361300 32 H 2.099334 2.151399 6.395914 9.642024 1.080850 33 H 3.231523 2.148813 6.124512 12.221600 3.147895 34 H 3.268764 5.018972 1.925029 8.128798 4.392299 35 H 5.106504 6.100395 3.316501 10.930578 6.141502 36 H 6.957750 8.970576 3.347951 7.718711 8.264925 37 H 6.898675 9.103234 4.065814 5.634880 8.117085 38 H 8.059049 10.298201 5.827801 3.491476 9.116993 39 H 6.625608 8.681236 4.887647 3.492220 7.495406 40 H 5.167564 7.238878 2.525574 5.645411 6.259217 41 H 4.124561 4.412949 4.937225 10.679745 4.471845 42 H 7.022600 6.023991 8.283284 14.882983 6.958539 43 H 6.649925 5.944131 7.440675 14.656569 6.867209 44 H 3.262952 3.968437 4.036652 10.874818 4.124993 45 H 2.523224 4.196264 2.737811 9.113234 3.756668 46 H 5.645624 6.911249 3.002064 9.651341 6.643994 47 H 6.656621 7.875631 3.486490 10.576415 7.732690 48 H 6.074350 6.860970 4.184710 11.331296 6.938575 11 12 13 14 15 11 C 0.000000 12 C 2.522597 0.000000 13 C 3.346465 1.553538 0.000000 14 C 4.760472 2.549194 1.563822 0.000000 15 C 5.839380 3.921299 2.560313 1.535515 0.000000 16 C 5.443260 2.968081 2.521185 1.506486 2.487510 17 C 7.221015 4.774939 4.810108 3.917131 4.683917 18 C 6.669066 4.355363 4.256054 3.668833 4.359584 19 C 10.331687 8.891752 8.888466 8.909167 9.277008 20 C 7.373574 5.318850 5.260972 4.931319 5.495022 21 C 8.341955 6.338652 6.491617 6.137447 6.787028 22 C 9.213025 7.410208 7.553622 7.333908 7.902484 23 C 9.216856 7.603591 7.587287 7.527949 7.942464 24 C 8.350122 6.780024 6.569414 6.589105 6.879195 25 C 7.385807 5.594904 5.321931 5.229757 5.568093 26 C 3.218340 2.512424 1.526210 2.538106 3.003433 27 C 3.606814 3.567883 2.533198 3.629258 3.682255 28 C 4.238066 4.702641 3.806459 4.778912 4.684778 29 C 4.539336 5.064509 4.351066 5.133788 5.125875 30 C 4.231271 4.383463 3.849068 4.427589 4.658512 31 C 3.574311 3.107867 2.562972 3.125085 3.624815 32 H 3.131998 4.461955 5.200811 6.636779 7.616060 33 H 1.080471 2.854701 3.539699 4.812788 5.838524 34 H 4.377356 2.655967 1.924520 2.487235 3.074870 35 H 4.871930 2.749852 2.166459 1.092095 2.154441 36 H 8.144868 5.732911 5.869123 4.953798 5.683836 37 H 8.579768 6.487966 6.780895 6.303412 7.066990 38 H 10.040512 8.262437 8.509953 8.263247 8.882852 39 H 8.604033 7.243312 6.914135 7.064337 7.216244 40 H 6.853725 5.129647 4.619187 4.608390 4.789440 41 H 3.914841 3.808118 2.725535 3.871179 3.833143 42 H 5.362805 6.109100 5.433921 6.185414 6.093686 43 H 4.885537 5.066528 4.698354 5.102172 5.371503 44 H 2.733059 1.090355 2.190381 2.807506 4.226505 45 H 3.308902 1.090308 2.180512 2.762186 4.198941 46 H 6.024426 4.220734 2.781984 2.169582 1.092042 47 H 6.795270 4.715246 3.510879 2.171450 1.092338 48 H 5.800484 4.242335 2.824955 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431261 0.000000 18 C 2.226550 1.365996 0.000000 19 C 7.734813 6.613586 5.702101 0.000000 20 C 3.596575 2.537497 1.474667 4.227516 0.000000 21 C 4.716900 3.034740 2.503534 3.719544 1.400266 22 C 5.972891 4.411600 3.775445 2.453528 2.420883 23 C 6.316402 5.202664 4.266707 1.435402 2.792114 24 C 5.538528 4.939366 3.764810 2.453730 2.421040 25 C 4.155930 3.756642 2.486864 3.720022 1.399888 26 C 3.866635 6.243093 5.748402 10.258341 6.749346 27 C 4.882134 7.240725 6.554653 10.497574 7.363641 28 C 6.137787 8.534608 7.908686 11.833349 8.745141 29 C 6.585735 8.991434 8.551189 12.879080 9.538992 30 C 5.874231 8.214285 7.955320 12.693651 9.079803 31 C 4.527861 6.848477 6.598245 11.451028 7.747275 32 H 6.813604 8.023857 7.121838 8.900229 7.202430 33 H 5.697544 7.608549 7.193648 11.236359 8.050485 34 H 2.451993 4.194241 3.174512 7.071639 3.771591 35 H 2.120061 4.267398 4.329147 9.789919 5.699091 36 H 3.489652 1.079783 2.208820 6.611410 2.940112 37 H 4.822849 2.753541 2.729235 4.584700 2.161167 38 H 6.859436 5.077042 4.648557 2.675461 3.403651 39 H 6.179969 5.875686 4.633376 2.675766 3.403999 40 H 3.778802 4.023055 2.686559 4.593505 2.150981 41 H 4.904017 7.143195 6.283086 9.739522 6.904995 42 H 7.650902 10.059230 9.629014 13.897693 10.610871 43 H 6.517878 8.773489 8.654961 13.585537 9.854529 44 H 3.355880 5.095247 4.950958 9.787741 6.059301 45 H 2.579884 3.931246 3.509379 8.029860 4.423609 46 H 2.771825 4.805640 4.202238 8.590345 5.102704 47 H 2.697352 4.500970 4.416645 9.468500 5.611659 48 H 3.440361 5.716435 5.412412 10.249523 6.538391 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407622 1.399706 0.000000 24 C 2.789323 2.426802 1.399167 0.000000 25 C 2.414453 2.789204 2.407535 1.386115 0.000000 26 C 8.005649 9.042151 8.997693 7.904426 6.702327 27 C 8.678485 9.580655 9.337041 8.131260 7.056200 28 C 10.061679 10.963935 10.697502 9.471552 8.420926 29 C 10.818098 11.820045 11.680463 10.509954 9.377818 30 C 10.293736 11.396250 11.419271 10.342864 9.121072 31 C 8.937290 10.064258 10.147498 9.121752 7.867538 32 H 7.960961 8.394903 8.119176 7.370160 6.881559 33 H 9.047315 10.005995 10.068876 9.184578 8.136916 34 H 5.091061 5.977852 5.817895 4.708913 3.526356 35 H 6.793380 8.061453 8.385644 7.534663 6.162440 36 H 2.942660 4.262016 5.272424 5.281593 4.281370 37 H 1.084388 2.133382 3.385671 3.873477 3.402037 38 H 2.146803 1.083857 2.157657 3.408599 3.873037 39 H 3.873297 3.408705 2.157098 1.083981 2.147620 40 H 3.395752 3.872756 3.390714 2.142408 1.083569 41 H 8.238514 9.025751 8.650206 7.391684 6.418472 42 H 11.896086 12.886881 12.719279 11.529115 10.418914 43 H 11.021486 12.176174 12.282532 11.252442 9.997904 44 H 6.996552 8.148932 8.469329 7.717569 6.493410 45 H 5.341837 6.429201 6.724684 6.024448 4.851821 46 H 6.461452 7.448622 7.318976 6.159338 4.927842 47 H 6.816991 7.974612 8.117500 7.145048 5.828642 48 H 7.844027 8.946169 8.937957 7.824582 6.542507 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405781 1.385296 0.000000 29 C 2.825255 2.428924 1.384938 0.000000 30 C 2.443035 2.785960 2.380686 1.390394 0.000000 31 C 1.394889 2.378960 2.720464 2.394090 1.384320 32 H 5.558374 5.490991 6.267692 7.034797 7.088540 33 H 3.050970 3.546320 3.921080 3.901366 3.445883 34 H 3.196709 3.609196 4.993515 5.876989 5.634856 35 H 2.758587 4.040287 4.998800 5.055906 4.099653 36 H 7.296755 8.315927 9.604786 10.031262 9.209644 37 H 8.304427 9.117991 10.486832 11.128893 10.480198 38 H 10.013462 10.596788 11.980957 12.806948 12.337434 39 H 8.131425 8.173801 9.461004 10.592187 10.566732 40 H 5.897971 6.137045 7.480012 8.485770 8.320032 41 H 2.146072 1.081635 2.145967 3.402899 3.867489 42 H 3.908234 3.404926 2.147746 1.083160 2.162192 43 H 3.410143 3.868850 3.377210 2.162175 1.083381 44 H 2.753106 3.993501 4.929147 4.988474 4.059675 45 H 3.461368 4.469058 5.690008 6.121755 5.431172 46 H 3.332357 3.678341 4.770414 5.475792 5.247951 47 H 4.010084 4.742938 5.666536 5.989651 5.425144 48 H 2.668729 3.205945 3.956543 4.270607 3.875145 31 32 33 34 35 31 C 0.000000 32 H 6.397954 0.000000 33 H 2.983395 4.162806 0.000000 34 H 4.434668 5.028154 4.942252 0.000000 35 H 2.824017 7.125582 4.716793 3.490222 0.000000 36 H 7.846168 8.838160 8.537156 5.234515 5.212462 37 H 9.101558 8.418607 9.218509 5.621513 6.806315 38 H 10.990788 9.141457 10.837497 6.998562 8.928181 39 H 9.422125 7.418024 9.465208 4.995704 8.072124 40 H 7.124539 6.528384 7.565158 2.751958 5.623903 41 H 3.367039 5.153613 4.130038 3.169748 4.522761 42 H 3.386795 7.792946 4.663349 6.930424 6.063157 43 H 2.135621 7.880965 3.960708 6.556409 4.572357 44 H 2.822149 5.161152 2.695154 3.633966 2.562067 45 H 4.114034 4.606095 3.796252 2.540231 3.070587 46 H 4.258746 7.390706 6.181390 2.647011 3.061411 47 H 4.432407 8.586997 6.758028 3.887920 2.512313 48 H 3.076416 7.833057 5.641115 3.742184 2.473982 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726868 2.457293 0.000000 39 H 6.291935 4.957418 4.303626 0.000000 40 H 4.747554 4.298175 4.956597 2.472039 0.000000 41 H 8.218929 8.789520 10.064195 7.331745 5.454627 42 H 11.095179 12.211959 13.878297 11.570566 9.507154 43 H 9.719818 11.124269 13.085603 11.528687 9.238360 44 H 5.985296 6.999898 8.945055 8.242341 6.076056 45 H 4.836723 5.447578 7.241143 6.598995 4.561706 46 H 5.816496 6.898937 8.475532 6.380576 4.040510 47 H 5.392941 7.007371 8.908389 7.556042 5.157824 48 H 6.714255 8.125757 9.936639 8.085575 5.700088 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950463 2.518395 0.000000 44 H 4.476344 5.985447 4.539428 0.000000 45 H 4.538414 7.176930 6.087816 1.771897 0.000000 46 H 3.518010 6.435608 6.082342 4.762006 4.411695 47 H 4.911856 6.909035 6.005507 4.906299 4.853274 48 H 3.564049 5.171778 4.573244 4.423886 4.756497 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774680 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318866 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4693748076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4269180733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000002 0.000016 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3669 3668. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3669 3668. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000242 0.000003788 0.000002921 2 9 0.000000520 0.000002478 -0.000000270 3 9 -0.000000476 -0.000000733 -0.000001158 4 8 -0.000001641 -0.000002820 -0.000001041 5 7 0.000006364 0.000000702 0.000002241 6 7 -0.000000944 -0.000000686 -0.000001905 7 7 0.000004069 0.000001676 -0.000001283 8 7 -0.000001565 0.000003294 -0.000000570 9 7 -0.000002280 -0.000001830 -0.000004020 10 6 0.000001898 -0.000004156 0.000000765 11 6 -0.000000556 -0.000003275 0.000001172 12 6 0.000000430 0.000006813 0.000002698 13 6 -0.000000995 0.000001223 0.000000417 14 6 0.000000446 0.000001707 -0.000000687 15 6 -0.000001250 -0.000000414 -0.000000502 16 6 0.000000500 -0.000001375 -0.000000012 17 6 -0.000000154 -0.000001493 0.000000792 18 6 0.000001382 0.000000756 0.000001904 19 6 0.000005462 -0.000005014 0.000002404 20 6 -0.000001706 -0.000002237 -0.000002923 21 6 0.000000219 0.000000575 0.000001638 22 6 -0.000002164 0.000000506 0.000000516 23 6 -0.000000978 -0.000003193 -0.000004152 24 6 -0.000000656 -0.000000240 -0.000002647 25 6 0.000000144 -0.000000662 0.000000093 26 6 -0.000001372 0.000001002 -0.000001674 27 6 -0.000001652 0.000000316 0.000000907 28 6 -0.000001540 0.000000658 -0.000000662 29 6 -0.000001144 -0.000000098 0.000001440 30 6 -0.000000879 0.000001529 0.000002017 31 6 0.000000560 -0.000000010 -0.000000544 32 1 0.000002243 -0.000002931 -0.000001100 33 1 -0.000000029 0.000000440 -0.000001547 34 1 0.000001791 -0.000002348 0.000002153 35 1 0.000000664 0.000002272 0.000001388 36 1 -0.000000251 0.000002252 0.000001004 37 1 0.000000870 0.000000014 0.000001302 38 1 0.000000946 -0.000000696 0.000000214 39 1 -0.000000799 -0.000002761 -0.000001899 40 1 0.000000067 -0.000001003 -0.000000256 41 1 -0.000001581 -0.000001199 -0.000001106 42 1 -0.000000917 0.000001224 -0.000000583 43 1 -0.000000120 0.000002341 0.000000617 44 1 0.000002126 0.000000066 0.000001875 45 1 0.000000948 -0.000000302 -0.000001091 46 1 -0.000002240 0.000000062 0.000000394 47 1 -0.000001892 0.000001782 0.000000361 48 1 -0.000002112 0.000002002 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006813 RMS 0.000001886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005134 RMS 0.000001098 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= 6.88D-10 DEPred=-8.09D-11 R=-8.51D+00 Trust test=-8.51D+00 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00213 0.00270 0.00369 0.00472 0.00518 Eigenvalues --- 0.00812 0.00876 0.00958 0.01411 0.01579 Eigenvalues --- 0.01722 0.01762 0.01868 0.01952 0.02006 Eigenvalues --- 0.02067 0.02114 0.02144 0.02161 0.02180 Eigenvalues --- 0.02195 0.02212 0.02231 0.02305 0.02320 Eigenvalues --- 0.02356 0.02493 0.02570 0.02740 0.02852 Eigenvalues --- 0.03029 0.03572 0.03788 0.04406 0.04810 Eigenvalues --- 0.04946 0.05034 0.05311 0.05394 0.05609 Eigenvalues --- 0.05736 0.05820 0.06603 0.06779 0.07189 Eigenvalues --- 0.07975 0.08533 0.08780 0.09245 0.11630 Eigenvalues --- 0.12183 0.13146 0.13875 0.14132 0.14539 Eigenvalues --- 0.14679 0.15316 0.15612 0.15770 0.15807 Eigenvalues --- 0.15927 0.15971 0.16024 0.16684 0.17863 Eigenvalues --- 0.18217 0.19509 0.19686 0.20692 0.21203 Eigenvalues --- 0.21390 0.21938 0.22045 0.22553 0.22680 Eigenvalues --- 0.23026 0.23275 0.23765 0.23882 0.24334 Eigenvalues --- 0.24989 0.25333 0.26472 0.27242 0.27686 Eigenvalues --- 0.28070 0.28590 0.29075 0.30102 0.30279 Eigenvalues --- 0.31612 0.33448 0.33556 0.34265 0.34425 Eigenvalues --- 0.34476 0.34710 0.34911 0.35132 0.35455 Eigenvalues --- 0.35498 0.35538 0.35586 0.35667 0.35745 Eigenvalues --- 0.36087 0.36177 0.36478 0.36765 0.37094 Eigenvalues --- 0.37556 0.38633 0.39789 0.40234 0.40554 Eigenvalues --- 0.42396 0.43001 0.43605 0.44001 0.44388 Eigenvalues --- 0.45009 0.45654 0.46215 0.47124 0.47438 Eigenvalues --- 0.48744 0.49168 0.49954 0.50230 0.50946 Eigenvalues --- 0.52349 0.52534 0.52995 0.54381 0.60294 Eigenvalues --- 0.61374 0.65799 1.28143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-6.00024121D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04114 0.43211 0.01126 0.03974 0.47575 Iteration 1 RMS(Cart)= 0.00004616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56896 R12 2.49746 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93576 0.00001 0.00002 0.00000 0.00002 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00001 0.00000 0.00001 2.64613 R34 2.64540 0.00000 0.00000 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-3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.623506D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927891 6.677680 2 9 0 -2.006180 10.812526 2.835527 3 9 0 2.413166 9.468306 0.000842 4 8 0 1.073028 8.393390 4.472320 5 7 0 1.116870 11.170570 5.083989 6 7 0 2.152640 10.907530 5.912789 7 7 0 2.697565 12.553283 4.461011 8 7 0 -0.511492 7.358101 6.486379 9 7 0 3.790009 4.281201 11.977999 10 6 0 3.071320 11.761243 5.500746 11 6 0 1.461865 12.147068 4.227211 12 6 0 -0.104896 10.396318 5.145679 13 6 0 -0.064359 9.169085 4.193961 14 6 0 -1.365214 8.319718 4.372527 15 6 0 -1.374022 7.104579 3.433817 16 6 0 -1.499543 7.859484 5.800690 17 6 0 -2.209292 7.235577 8.040791 18 6 0 -0.891021 7.006882 7.765461 19 6 0 2.997886 4.743549 11.268003 20 6 0 0.109589 6.428523 8.681388 21 6 0 -0.108413 6.397926 10.064245 22 6 0 0.832839 5.842966 10.916276 23 6 0 2.017459 5.315504 10.389354 24 6 0 2.251155 5.348246 9.010231 25 6 0 1.300424 5.902036 8.167179 26 6 0 0.063026 9.652209 2.751845 27 6 0 1.188618 9.324929 1.997861 28 6 0 1.314185 9.798901 0.702241 29 6 0 0.354143 10.599524 0.106108 30 6 0 -0.774465 10.932158 0.846913 31 6 0 -0.898445 10.457620 2.141434 32 1 0 4.042954 11.818879 5.970684 33 1 0 0.791099 12.526700 3.469996 34 1 0 0.903504 7.945452 5.320820 35 1 0 -2.219676 8.957461 4.136199 36 1 0 -2.757838 7.021982 8.946002 37 1 0 -1.011543 6.825005 10.485977 38 1 0 0.658256 5.824764 11.985826 39 1 0 3.169762 4.939655 8.604974 40 1 0 1.475144 5.923647 7.098008 41 1 0 1.961683 8.704694 2.431004 42 1 0 0.486800 10.952843 -0.909178 43 1 0 -1.557591 11.555483 0.432309 44 1 0 -0.946559 11.045004 4.901389 45 1 0 -0.209762 10.061725 6.178064 46 1 0 -0.495108 6.482289 3.614980 47 1 0 -2.270851 6.503551 3.600147 48 1 0 -1.365179 7.427030 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904782 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648880 4.244153 4.790149 0.000000 5 N 5.472207 3.864870 5.515113 2.844080 0.000000 6 N 5.994991 5.174394 6.090185 3.092153 1.352375 7 N 7.660894 5.272348 5.430568 4.465866 2.190570 8 N 2.553165 5.243650 7.420834 2.763867 4.376435 9 N 9.348777 12.642738 13.124559 8.979271 10.106258 10 C 7.270114 5.812440 5.994971 4.048860 2.083856 11 C 6.606906 3.968012 5.093421 3.781715 1.344112 12 C 4.096430 3.020747 5.802688 2.419222 1.447751 13 C 4.035565 2.883906 4.879540 1.404576 2.488653 14 C 2.848970 2.997882 5.891268 2.441395 3.846332 15 C 3.717695 3.808733 5.631636 2.954247 5.045780 16 C 1.733180 4.215369 7.178847 2.944103 4.280487 17 C 1.717968 6.319066 9.539024 4.984790 5.940555 18 C 2.539573 6.326986 8.790083 4.077335 5.343988 19 C 8.191498 11.531687 12.231685 7.950328 9.115198 20 C 3.986025 7.607237 9.481489 4.743961 6.036796 21 C 4.704242 8.680126 10.819320 6.053702 7.005884 22 C 6.078561 9.902275 11.609790 6.934473 7.904404 23 C 6.760533 10.171884 11.194799 6.736217 7.952343 24 C 6.292496 9.279560 9.908089 5.590485 7.113469 25 C 4.975474 7.966998 8.980286 4.462122 6.107144 26 C 5.265372 2.373805 3.622844 2.358975 2.975719 27 C 6.429427 3.622342 2.346947 2.646521 3.596627 28 C 7.599839 4.074698 1.344996 4.030771 4.595664 29 C 7.843845 3.614723 2.351661 4.944455 5.068249 30 C 6.924227 2.342225 3.608281 4.796056 4.646160 31 C 5.600340 1.354548 4.065421 3.685211 3.637089 32 H 8.071116 6.887233 6.619699 4.774886 3.125460 33 H 6.764388 3.341513 4.901011 4.262440 2.133118 34 H 4.125937 4.781532 5.735880 0.974340 3.240833 35 H 2.849038 2.275653 6.231000 3.357536 4.114449 36 H 2.453816 7.229877 10.617894 6.047323 6.865805 37 H 4.432298 8.684412 11.342563 6.555100 7.252279 38 H 6.777206 10.756625 12.648911 7.951267 8.742044 39 H 7.114945 9.724583 9.752548 5.779568 7.445536 40 H 4.914988 7.361352 7.988382 3.627060 5.631592 41 H 6.571574 4.511156 2.587011 2.248019 3.719218 42 H 8.878011 4.500828 2.596705 5.987904 6.030128 43 H 7.363709 2.555127 4.506593 5.765473 5.379500 44 H 4.130269 2.333372 6.147283 3.360638 2.075295 45 H 3.542419 3.868252 6.737208 2.708959 2.046091 46 H 4.208191 4.652080 5.516915 2.616560 5.170729 47 H 3.467176 4.384286 6.609447 3.938744 5.954789 48 H 4.613277 3.474295 4.914469 3.348683 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474936 6.433513 0.000000 9 N 9.131046 11.230579 7.624180 0.000000 10 C 1.320067 1.359437 5.761569 9.920804 0.000000 11 C 2.203360 1.321600 5.650857 11.285691 2.088324 12 C 2.438496 3.602091 3.345678 9.962206 3.475261 13 C 3.300249 4.376339 2.955464 9.966886 4.273108 14 C 4.630818 5.868311 2.474251 10.036392 5.727111 15 C 5.748485 6.879050 3.182194 10.375053 6.761493 16 C 4.758318 6.437562 1.302996 8.884966 6.017182 17 C 6.085892 8.072798 2.305154 7.760256 7.403941 18 C 5.283117 7.386468 1.379655 6.861987 6.590374 19 C 8.208984 10.364231 6.481940 1.159880 9.083758 20 C 5.648071 7.875398 2.463315 5.387405 6.879407 21 C 6.533260 8.783973 3.726330 4.831219 7.726668 22 C 7.240619 9.496105 4.871021 3.508736 8.328551 23 C 7.164402 9.380471 5.079469 2.595287 8.158227 24 C 6.364707 8.532716 4.247537 3.509175 7.356337 25 C 5.555494 7.741239 2.868493 4.831925 6.676545 26 C 3.991726 4.275310 4.420378 11.307522 4.588498 27 C 4.331353 4.332009 5.187059 11.480836 4.663732 28 C 5.392761 4.860937 6.538108 12.795212 5.473935 29 C 6.086625 5.317328 7.208606 13.880497 6.150997 30 C 5.850781 5.267328 6.681812 13.746663 6.093899 31 C 4.871822 4.764822 5.351196 12.525485 5.361291 32 H 2.099332 2.151403 6.395895 9.642013 1.080850 33 H 3.231524 2.148821 6.124519 12.221614 3.147901 34 H 3.268742 5.018968 1.925026 8.128757 4.392273 35 H 5.106484 6.100385 3.316503 10.930579 6.141483 36 H 6.957777 8.970611 3.347953 7.718756 8.264954 37 H 6.898777 9.103344 4.065837 5.634890 8.117188 38 H 8.059124 10.298282 5.827809 3.491494 9.117068 39 H 6.625551 8.681171 4.887633 3.492215 7.495331 40 H 5.167478 7.238794 2.525564 5.645400 6.259117 41 H 4.124533 4.412946 4.937203 10.679662 4.471812 42 H 7.022557 6.023937 8.283298 14.882921 6.958476 43 H 6.649911 5.944106 7.440706 14.656568 6.867183 44 H 3.262954 3.968436 4.036673 10.874858 4.124995 45 H 2.523233 4.196271 2.737825 9.113281 3.756677 46 H 5.645640 6.911288 3.002040 9.651275 6.644011 47 H 6.656622 7.875628 3.486536 10.576449 7.732684 48 H 6.074301 6.860930 4.184702 11.331239 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760472 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560317 1.535518 0.000000 16 C 5.443266 2.968098 2.521187 1.506490 2.487514 17 C 7.221047 4.774980 4.810124 3.917141 4.683913 18 C 6.669092 4.355401 4.256066 3.668842 4.359583 19 C 10.331708 8.891788 8.888463 8.909165 9.276988 20 C 7.373608 5.318894 5.260982 4.931323 5.495011 21 C 8.342025 6.338726 6.491649 6.137467 6.787024 22 C 9.213086 7.410273 7.553644 7.333921 7.902473 23 C 9.216884 7.603629 7.587288 7.527947 7.942444 24 C 8.350104 6.780027 6.569389 6.589088 6.879172 25 C 7.385786 5.594904 5.321908 5.229742 5.568077 26 C 3.218350 2.512436 1.526216 2.538111 3.003434 27 C 3.606818 3.567886 2.533198 3.629262 3.682262 28 C 4.238055 4.702642 3.806463 4.778928 4.684799 29 C 4.539321 5.064513 4.351074 5.133813 5.125900 30 C 4.231264 4.383473 3.849079 4.427615 4.658531 31 C 3.574320 3.107888 2.562985 3.125103 3.624820 32 H 3.132000 4.461948 5.200786 6.636755 7.616033 33 H 1.080474 2.854689 3.539706 4.812789 5.838532 34 H 4.377365 2.655991 1.924538 2.487250 3.074893 35 H 4.871921 2.749846 2.166451 1.092095 2.154447 36 H 8.144899 5.732948 5.869137 4.953806 5.683832 37 H 8.579875 6.488071 6.780954 6.303454 7.067001 38 H 10.040589 8.262513 8.509984 8.263266 8.882845 39 H 8.603982 7.243291 6.914091 7.064308 7.216213 40 H 6.853657 5.129610 4.619137 4.608366 4.789430 41 H 3.914858 3.808123 2.725531 3.871170 3.833136 42 H 5.362781 6.109102 5.433931 6.185443 6.093719 43 H 4.885526 5.066542 4.698368 5.102205 5.371527 44 H 2.733051 1.090353 2.190389 2.807516 4.226516 45 H 3.308900 1.090306 2.180508 2.762177 4.198941 46 H 6.024474 4.220773 2.782020 2.169588 1.092042 47 H 6.795268 4.715259 3.510882 2.171454 1.092338 48 H 5.800459 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034752 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538520 4.939375 3.764810 2.453732 2.421042 25 C 4.155921 3.756649 2.486863 3.720024 1.399888 26 C 3.866645 6.243115 5.748417 10.258328 6.749355 27 C 4.882136 7.240731 6.554651 10.497525 7.363627 28 C 6.137800 8.534626 7.908690 11.833290 8.745129 29 C 6.585761 8.991470 8.551210 12.879042 9.538998 30 C 5.874263 8.214336 7.955355 12.693645 9.079828 31 C 4.527890 6.848525 6.598282 11.451037 7.747306 32 H 6.813588 8.023876 7.121843 8.900227 7.202445 33 H 5.697551 7.608580 7.193674 11.236381 8.050517 34 H 2.451999 4.194242 3.174508 7.071606 3.771577 35 H 2.120065 4.267415 4.329160 9.789925 5.699100 36 H 3.489656 1.079783 2.208826 6.611452 2.940127 37 H 4.822883 2.753562 2.729252 4.584708 2.161175 38 H 6.859453 5.077059 4.648564 2.675474 3.403656 39 H 6.179952 5.875694 4.633375 2.675765 3.404001 40 H 3.778791 4.023067 2.686564 4.593499 2.150984 41 H 4.904003 7.143182 6.283065 9.739452 6.904962 42 H 7.650932 10.059271 9.629037 13.897648 10.610878 43 H 6.517921 8.773557 8.655010 13.585546 9.854568 44 H 3.355901 5.095299 4.951002 9.787786 6.059351 45 H 2.579886 3.931282 3.509417 8.029911 4.423660 46 H 2.771802 4.805588 4.202194 8.590284 5.102651 47 H 2.697380 4.500996 4.416685 9.468538 5.611696 48 H 3.440365 5.716441 5.412406 10.249475 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005682 9.042172 8.997686 7.904391 6.702298 27 C 8.678491 9.580646 9.337003 8.131195 7.056145 28 C 10.061687 10.963924 10.697458 9.471480 8.420870 29 C 10.818128 11.820056 11.680438 10.509899 9.377777 30 C 10.293789 11.396287 11.419274 10.342834 9.121052 31 C 8.937349 10.064304 10.147514 9.121735 7.867526 32 H 7.961020 8.394954 8.119185 7.370108 6.881504 33 H 9.047383 10.006055 10.068904 9.184562 8.136899 34 H 5.091061 5.977840 5.817866 4.708864 3.526309 35 H 6.793408 8.061474 8.385649 7.534650 6.162428 36 H 2.942680 4.262044 5.272456 5.281622 4.281394 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238498 9.025719 8.650147 7.391601 6.418400 42 H 11.896116 12.886891 12.719251 11.529056 10.418872 43 H 11.021557 12.176230 12.282551 11.252426 9.997896 44 H 6.996636 8.149007 8.469376 7.717578 6.493415 45 H 5.341919 6.429276 6.724737 6.024465 4.851830 46 H 6.461399 7.448564 7.318915 6.159281 4.927793 47 H 6.817027 7.974647 8.117536 7.145088 5.828688 48 H 7.844016 8.946145 8.937914 7.824528 6.542465 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558346 5.490933 6.267614 7.034729 7.088500 33 H 3.050988 3.546342 3.921093 3.901369 3.445884 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040295 4.998826 5.055942 4.099690 36 H 7.296776 8.315933 9.604803 10.031299 9.209695 37 H 8.304491 9.118029 10.486876 11.128961 10.480289 38 H 10.013493 10.596787 11.980956 12.806972 12.337486 39 H 8.131365 8.173708 9.460900 10.592099 10.566671 40 H 5.897914 6.136963 7.479929 8.485702 8.319983 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993509 4.929156 4.988487 4.059694 45 H 3.461372 4.469053 5.690003 6.121754 5.431180 46 H 3.332403 3.678398 4.770483 5.475859 5.248007 47 H 4.010068 4.742934 5.666540 5.989650 5.425130 48 H 2.668695 3.205912 3.956534 4.270612 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397937 0.000000 33 H 2.983408 4.162814 0.000000 34 H 4.434693 5.028112 4.942269 0.000000 35 H 2.824042 7.125558 4.716784 3.490235 0.000000 36 H 7.846215 8.838185 8.537184 5.234517 5.212476 37 H 9.101653 8.418705 9.218614 5.621535 6.806367 38 H 10.990848 9.141529 10.837572 6.998556 8.928210 39 H 9.422080 7.417929 9.465162 4.995639 8.072097 40 H 7.124497 6.528267 7.565098 2.751884 5.623881 41 H 3.367036 5.153560 4.130073 3.169736 4.522758 42 H 3.386796 7.792865 4.663345 6.930434 6.063200 43 H 2.135623 7.880931 3.960700 6.556436 4.572404 44 H 2.822177 5.161155 2.695137 3.633989 2.562064 45 H 4.114049 4.606104 3.796243 2.540245 3.070564 46 H 4.258789 7.390707 6.181445 2.647046 3.061419 47 H 4.432382 8.586984 6.758018 3.887971 2.512299 48 H 3.076399 7.832987 5.641099 3.742174 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726898 2.457287 0.000000 39 H 6.291965 4.957422 4.303631 0.000000 40 H 4.747584 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789533 10.064172 7.331636 5.454527 42 H 11.095221 12.212029 13.878319 11.570472 9.507085 43 H 9.719887 11.124380 13.085675 11.528638 9.238322 44 H 5.985343 7.000017 8.945144 8.242325 6.076025 45 H 4.836756 5.447690 7.241229 6.598991 4.561677 46 H 5.816444 6.898896 8.475474 6.380519 4.040477 47 H 5.392967 7.007413 8.908425 7.556079 5.157887 48 H 6.714263 8.125770 9.936622 8.085506 5.700044 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476351 5.985457 4.539451 0.000000 45 H 4.538410 7.176928 6.087829 1.771894 0.000000 46 H 3.518054 6.435682 6.082398 4.762040 4.411711 47 H 4.911850 6.909042 6.005494 4.906299 4.853282 48 H 3.563999 5.171795 4.573261 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665698241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241130964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000023 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3669 3579. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000001936 0.000001268 2 9 0.000000489 0.000001816 0.000001218 3 9 -0.000001603 -0.000000608 -0.000000723 4 8 -0.000000553 -0.000000309 -0.000000366 5 7 0.000001423 -0.000000475 0.000000051 6 7 0.000001738 -0.000001202 -0.000000445 7 7 0.000002172 -0.000001421 -0.000000347 8 7 -0.000000323 0.000000372 0.000000172 9 7 -0.000000015 -0.000003087 -0.000001888 10 6 0.000002111 -0.000001696 -0.000000712 11 6 0.000001906 -0.000000576 0.000000022 12 6 0.000001117 0.000000278 0.000000360 13 6 -0.000000074 0.000000349 0.000000188 14 6 -0.000000516 0.000001220 0.000000655 15 6 -0.000001722 0.000001403 0.000000508 16 6 -0.000000299 0.000001141 0.000000690 17 6 0.000000311 0.000001273 0.000000840 18 6 -0.000000151 0.000000531 0.000000351 19 6 -0.000000105 -0.000002524 -0.000001638 20 6 -0.000000036 -0.000000219 -0.000000109 21 6 0.000000545 -0.000000314 -0.000000161 22 6 0.000000468 -0.000001007 -0.000000603 23 6 -0.000000092 -0.000001681 -0.000001147 24 6 -0.000000556 -0.000001763 -0.000001141 25 6 -0.000000675 -0.000000980 -0.000000766 26 6 -0.000000357 0.000000496 0.000000303 27 6 -0.000000927 -0.000000078 -0.000000177 28 6 -0.000001010 -0.000000062 -0.000000193 29 6 -0.000000882 0.000000735 0.000000209 30 6 -0.000000369 0.000001341 0.000000827 31 6 -0.000000193 0.000001293 0.000000823 32 1 0.000002307 -0.000002436 -0.000001048 33 1 0.000001754 -0.000000011 0.000000362 34 1 -0.000000434 -0.000000344 -0.000000331 35 1 -0.000000288 0.000001823 0.000001078 36 1 0.000000468 0.000001536 0.000001030 37 1 0.000000982 0.000000203 0.000000309 38 1 0.000000929 -0.000001063 -0.000000471 39 1 -0.000001044 -0.000002294 -0.000001637 40 1 -0.000001028 -0.000001003 -0.000000838 41 1 -0.000001107 -0.000000635 -0.000000646 42 1 -0.000001016 0.000000759 0.000000239 43 1 -0.000000078 0.000001873 0.000001172 44 1 0.000001385 0.000000929 0.000000860 45 1 0.000001284 0.000000259 0.000000445 46 1 -0.000002052 0.000000785 0.000000066 47 1 -0.000002053 0.000001936 0.000000798 48 1 -0.000001949 0.000001500 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000397 RMS 0.000000066 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= -6.27D-10 DEPred=-7.62D-10 R= 8.23D-01 Trust test= 8.23D-01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00115 0.00212 0.00312 0.00376 0.00643 Eigenvalues --- 0.00844 0.01014 0.01192 0.01386 0.01495 Eigenvalues --- 0.01770 0.01785 0.01913 0.01936 0.02016 Eigenvalues --- 0.02054 0.02106 0.02133 0.02167 0.02177 Eigenvalues --- 0.02200 0.02213 0.02262 0.02281 0.02351 Eigenvalues --- 0.02419 0.02539 0.02577 0.02884 0.03007 Eigenvalues --- 0.03154 0.03582 0.04157 0.04339 0.04727 Eigenvalues --- 0.04795 0.05063 0.05193 0.05299 0.05454 Eigenvalues --- 0.05629 0.05929 0.06107 0.06563 0.07363 Eigenvalues --- 0.07831 0.08659 0.08944 0.09429 0.11379 Eigenvalues --- 0.12423 0.12588 0.13497 0.13999 0.14604 Eigenvalues --- 0.14949 0.15247 0.15554 0.15744 0.15860 Eigenvalues --- 0.15898 0.15986 0.16058 0.16726 0.17370 Eigenvalues --- 0.18460 0.18703 0.19740 0.20947 0.21441 Eigenvalues --- 0.21675 0.21820 0.22307 0.22639 0.22806 Eigenvalues --- 0.23141 0.23317 0.23611 0.24471 0.24660 Eigenvalues --- 0.24924 0.25267 0.26356 0.27041 0.27391 Eigenvalues --- 0.28588 0.29121 0.29944 0.30416 0.31193 Eigenvalues --- 0.31882 0.32890 0.33984 0.34237 0.34361 Eigenvalues --- 0.34493 0.34729 0.34886 0.35260 0.35345 Eigenvalues --- 0.35496 0.35544 0.35569 0.35664 0.35910 Eigenvalues --- 0.36050 0.36198 0.36338 0.36796 0.37577 Eigenvalues --- 0.37939 0.39192 0.39401 0.40285 0.42388 Eigenvalues --- 0.42642 0.43481 0.43928 0.44205 0.44652 Eigenvalues --- 0.45561 0.46161 0.46991 0.47568 0.48096 Eigenvalues --- 0.48744 0.49202 0.50223 0.51359 0.51648 Eigenvalues --- 0.53080 0.53809 0.54293 0.60211 0.60671 Eigenvalues --- 0.63660 0.75208 1.26893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-4.50862713D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.16465 0.04104 -0.33276 0.00426 0.12281 Iteration 1 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00001 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13749 D113 -3.14039 0.00000 0.00000 0.00000 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.593530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.927971 6.677705 2 9 0 -2.006198 10.812484 2.835503 3 9 0 2.413203 9.468346 0.000863 4 8 0 1.073040 8.393411 4.472337 5 7 0 1.116841 11.170590 5.083985 6 7 0 2.152603 10.907574 5.912803 7 7 0 2.697519 12.553325 4.461020 8 7 0 -0.511488 7.358091 6.486375 9 7 0 3.789990 4.281095 11.977952 10 6 0 3.071274 11.761300 5.500768 11 6 0 1.461831 12.147084 4.227203 12 6 0 -0.104915 10.396325 5.145672 13 6 0 -0.064355 9.169089 4.193962 14 6 0 -1.365200 8.319704 4.372521 15 6 0 -1.373981 7.104550 3.433832 16 6 0 -1.499532 7.859493 5.800692 17 6 0 -2.209267 7.235663 8.040819 18 6 0 -0.891009 7.006915 7.765470 19 6 0 2.997866 4.743464 11.267970 20 6 0 0.109593 6.428531 8.681390 21 6 0 -0.108378 6.397976 10.064254 22 6 0 0.832867 5.842989 10.916275 23 6 0 2.017446 5.315452 10.389336 24 6 0 2.251112 5.348153 9.010208 25 6 0 1.300390 5.901974 8.167166 26 6 0 0.063033 9.652210 2.751844 27 6 0 1.188638 9.324948 1.997870 28 6 0 1.314205 9.798916 0.702248 29 6 0 0.354150 10.599511 0.106102 30 6 0 -0.774472 10.932126 0.846896 31 6 0 -0.898450 10.457596 2.141420 32 1 0 4.042900 11.818957 5.970720 33 1 0 0.791070 12.526698 3.469973 34 1 0 0.903509 7.945469 5.320833 35 1 0 -2.219668 8.957433 4.136174 36 1 0 -2.757804 7.022105 8.946044 37 1 0 -1.011476 6.825112 10.485999 38 1 0 0.658309 5.824821 11.985830 39 1 0 3.169688 4.939507 8.604940 40 1 0 1.475087 5.923553 7.097991 41 1 0 1.961712 8.704730 2.431023 42 1 0 0.486807 10.952827 -0.909185 43 1 0 -1.557607 11.555432 0.432282 44 1 0 -0.946584 11.045000 4.901370 45 1 0 -0.209788 10.061734 6.178058 46 1 0 -0.495065 6.482269 3.615018 47 1 0 -2.270808 6.503518 3.600160 48 1 0 -1.365125 7.426985 2.390269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904740 0.000000 3 F 8.728040 5.419686 0.000000 4 O 4.648867 4.244155 4.790157 0.000000 5 N 5.472139 3.864878 5.515100 2.844074 0.000000 6 N 5.994921 5.174403 6.090183 3.092154 1.352376 7 N 7.660823 5.272361 5.430556 4.465865 2.190568 8 N 2.553168 5.243649 7.420840 2.763868 4.376448 9 N 9.348776 12.642754 13.124549 8.979266 10.106318 10 C 7.270043 5.812453 5.994969 4.048862 2.083855 11 C 6.606838 3.968024 5.093398 3.781708 1.344111 12 C 4.096367 3.020752 5.802683 2.419220 1.447750 13 C 4.035542 2.883906 4.879541 1.404577 2.488648 14 C 2.848976 2.997875 5.891273 2.441395 3.846330 15 C 3.717736 3.808736 5.631658 2.954245 5.045778 16 C 1.733182 4.215355 7.178853 2.944100 4.280472 17 C 1.717968 6.319035 9.539025 4.984775 5.940497 18 C 2.539573 6.326973 8.790085 4.077326 5.343970 19 C 8.191497 11.531702 12.231682 7.950327 9.115255 20 C 3.986025 7.607234 9.481490 4.743955 6.036803 21 C 4.704247 8.680118 10.819306 6.053681 7.005861 22 C 6.078564 9.902275 11.609776 6.934456 7.904403 23 C 6.760533 10.171897 11.194800 6.736217 7.952389 24 C 6.292492 9.279579 9.908106 5.590503 7.113548 25 C 4.975470 7.967011 8.980305 4.462142 6.107210 26 C 5.265356 2.373805 3.622845 2.358979 2.975713 27 C 6.429422 3.622343 2.346947 2.646528 3.596617 28 C 7.599835 4.074699 1.344996 4.030778 4.595657 29 C 7.843831 3.614724 2.351661 4.944460 5.068249 30 C 6.924204 2.342225 3.608281 4.796060 4.646165 31 C 5.600314 1.354548 4.065421 3.685215 3.637093 32 H 8.071044 6.887246 6.619704 4.774891 3.125460 33 H 6.764325 3.341525 4.900976 4.262429 2.133117 34 H 4.125923 4.781531 5.735888 0.974339 3.240835 35 H 2.849039 2.275638 6.230997 3.357536 4.114450 36 H 2.453816 7.229841 10.617894 6.047305 6.865734 37 H 4.432307 8.684394 11.342539 6.555067 7.252218 38 H 6.777211 10.756620 12.648888 7.951241 8.742023 39 H 7.114940 9.724611 9.752579 5.779601 7.445650 40 H 4.914981 7.361372 7.988420 3.627106 5.631693 41 H 6.571577 4.511157 2.587012 2.248026 3.719204 42 H 8.877999 4.500829 2.596703 5.987909 6.030129 43 H 7.363680 2.555127 4.506593 5.765477 5.379509 44 H 4.130201 2.333378 6.147274 3.360637 2.075294 45 H 3.542341 3.868254 6.737205 2.708954 2.046094 46 H 4.208227 4.652088 5.516955 2.616565 5.170731 47 H 3.467237 4.384279 6.609470 3.938744 5.954784 48 H 4.613315 3.474307 4.914486 3.348677 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474951 6.433525 0.000000 9 N 9.131117 11.230653 7.624174 0.000000 10 C 1.320067 1.359438 5.761584 9.920884 0.000000 11 C 2.203361 1.321600 5.650867 11.285753 2.088325 12 C 2.438494 3.602088 3.345692 9.962248 3.475259 13 C 3.300249 4.376337 2.955470 9.966894 4.273109 14 C 4.630817 5.868310 2.474248 10.036380 5.727112 15 C 5.748485 6.879054 3.182168 10.374993 6.761496 16 C 4.758303 6.437548 1.302995 8.884960 6.017168 17 C 6.085826 8.072735 2.305155 7.760256 7.403874 18 C 5.283095 7.386447 1.379654 6.861986 6.590352 19 C 8.209051 10.364299 6.481935 1.159879 9.083833 20 C 5.648078 7.875404 2.463313 5.387404 6.879414 21 C 6.533226 8.783941 3.726330 4.831221 7.726631 22 C 7.240611 9.496097 4.871020 3.508739 8.328540 23 C 7.164457 9.380525 5.079467 2.595285 8.158285 24 C 6.364808 8.532813 4.247534 3.509168 7.356445 25 C 5.555578 7.741316 2.868490 4.831920 6.676632 26 C 3.991729 4.275310 4.420382 11.307526 4.588502 27 C 4.331355 4.332003 5.187063 11.480833 4.663734 28 C 5.392765 4.860936 6.538112 12.795209 5.473941 29 C 6.086634 5.317337 7.208607 13.880498 6.151010 30 C 5.850793 5.267342 6.681812 13.746670 6.093915 31 C 4.871831 4.764832 5.351197 12.525495 5.361303 32 H 2.099332 2.151404 6.395910 9.642104 1.080850 33 H 3.231525 2.148821 6.124527 12.221669 3.147902 34 H 3.268750 5.018973 1.925024 8.128755 4.392282 35 H 5.106487 6.100385 3.316507 10.930581 6.141485 36 H 6.957694 8.970529 3.347954 7.718757 8.264868 37 H 6.898696 9.103265 4.065839 5.634893 8.117101 38 H 8.059091 10.298248 5.827808 3.491500 9.117029 39 H 6.625698 8.681315 4.887629 3.492205 7.495493 40 H 5.167607 7.238912 2.525560 5.645393 6.259251 41 H 4.124531 4.412934 4.937209 10.679654 4.471809 42 H 7.022567 6.023948 8.283298 14.882921 6.958491 43 H 6.649924 5.944125 7.440704 14.656578 6.867202 44 H 3.262950 3.968431 4.036688 10.874906 4.124990 45 H 2.523231 4.196270 2.737840 9.113330 3.756675 46 H 5.645643 6.911298 3.002004 9.651194 6.644019 47 H 6.656619 7.875628 3.486508 10.576381 7.732684 48 H 6.074303 6.860937 4.184678 11.331174 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346461 1.553546 0.000000 14 C 4.760468 2.549202 1.563821 0.000000 15 C 5.839385 3.921314 2.560320 1.535518 0.000000 16 C 5.443251 2.968084 2.521182 1.506490 2.487515 17 C 7.220989 4.774930 4.810104 3.917142 4.683932 18 C 6.669073 4.355387 4.256058 3.668839 4.359574 19 C 10.331766 8.891829 8.888473 8.909155 9.276933 20 C 7.373614 5.318901 5.260982 4.931318 5.494984 21 C 8.342000 6.338711 6.491636 6.137464 6.787009 22 C 9.213083 7.410275 7.553638 7.333916 7.902446 23 C 9.216930 7.603664 7.587298 7.527941 7.942398 24 C 8.350184 6.780085 6.569412 6.589080 6.879113 25 C 7.385850 5.594954 5.321929 5.229734 5.568024 26 C 3.218341 2.512434 1.526216 2.538112 3.003445 27 C 3.606801 3.567882 2.533199 3.629265 3.682277 28 C 4.238042 4.702639 3.806465 4.778931 4.684816 29 C 4.539319 5.064513 4.351075 5.133811 5.125913 30 C 4.231270 4.383476 3.849079 4.427611 4.658539 31 C 3.574324 3.107890 2.562985 3.125100 3.624828 32 H 3.132001 4.461945 5.200789 6.636757 7.616037 33 H 1.080474 2.854688 3.539696 4.812783 5.838530 34 H 4.377364 2.655993 1.924538 2.487245 3.074878 35 H 4.871919 2.749850 2.166451 1.092096 2.154448 36 H 8.144826 5.732889 5.869114 4.953809 5.683858 37 H 8.579811 6.488028 6.780929 6.303454 7.067004 38 H 10.040566 8.262501 8.509970 8.263262 8.882825 39 H 8.604099 7.243371 6.914125 7.064298 7.216141 40 H 6.853754 5.129684 4.619175 4.608357 4.789363 41 H 3.914837 3.808118 2.725533 3.871176 3.833151 42 H 5.362780 6.109102 5.433931 6.185441 6.093732 43 H 4.885538 5.066545 4.698368 5.102199 5.371533 44 H 2.733049 1.090353 2.190388 2.807518 4.226521 45 H 3.308901 1.090307 2.180505 2.762174 4.198935 46 H 6.024479 4.220776 2.782029 2.169588 1.092041 47 H 6.795264 4.715256 3.510883 2.171451 1.092338 48 H 5.800461 4.242329 2.824932 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226554 1.365997 0.000000 19 C 7.734814 6.613607 5.702110 0.000000 20 C 3.596575 2.537499 1.474666 4.227525 0.000000 21 C 4.716917 3.034756 2.503543 3.719555 1.400271 22 C 5.972902 4.411617 3.775452 2.453541 2.420888 23 C 6.316402 5.202677 4.266712 1.435406 2.792119 24 C 5.538516 4.939371 3.764809 2.453727 2.421042 25 C 4.155916 3.756645 2.486862 3.720021 1.399888 26 C 3.866641 6.243100 5.748411 10.258334 6.749354 27 C 4.882138 7.240725 6.554649 10.497526 7.363627 28 C 6.137802 8.534620 7.908688 11.833291 8.745129 29 C 6.585757 8.991458 8.551204 12.879046 9.538996 30 C 5.874256 8.214317 7.955346 12.693653 9.079825 31 C 4.527882 6.848504 6.598273 11.451048 7.747304 32 H 6.813575 8.023807 7.121821 8.900311 7.202453 33 H 5.697535 7.608528 7.193656 11.236433 8.050523 34 H 2.451992 4.194225 3.174498 7.071606 3.771571 35 H 2.120068 4.267417 4.329162 9.789929 5.699104 36 H 3.489657 1.079784 2.208825 6.611451 2.940125 37 H 4.822887 2.753572 2.729256 4.584710 2.161177 38 H 6.859453 5.077064 4.648566 2.675478 3.403657 39 H 6.179947 5.875689 4.633373 2.675759 3.404001 40 H 3.778784 4.023062 2.686562 4.593494 2.150984 41 H 4.904010 7.143181 6.283067 9.739450 6.904963 42 H 7.650929 10.059259 9.629032 13.897651 10.610875 43 H 6.517911 8.773534 8.654999 13.585557 9.854565 44 H 3.355889 5.095249 4.950990 9.787831 6.059361 45 H 2.579866 3.931218 3.509397 8.029959 4.423668 46 H 2.771800 4.805602 4.202176 8.590209 5.102609 47 H 2.697383 4.501031 4.416680 9.468475 5.611669 48 H 3.440366 5.716459 5.412397 10.249417 6.538341 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426803 1.399165 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005670 9.042164 8.997693 7.904411 6.702315 27 C 8.678477 9.580634 9.337006 8.131213 7.056164 28 C 10.061675 10.963913 10.697461 9.471499 8.420888 29 C 10.818116 11.820047 11.680443 10.509916 9.377792 30 C 10.293779 11.396282 11.419282 10.342851 9.121065 31 C 8.937340 10.064300 10.147523 9.121755 7.867542 32 H 7.960977 8.394940 8.119249 7.370230 6.881600 33 H 9.047363 10.006054 10.068945 9.184630 8.136952 34 H 5.091041 5.977825 5.817867 4.708883 3.526330 35 H 6.793416 8.061482 8.385654 7.534652 6.162429 36 H 2.942684 4.262047 5.272454 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873480 3.402043 38 H 2.146804 1.083858 2.157661 3.408601 3.873037 39 H 3.873299 3.408707 2.157097 1.083981 2.147619 40 H 3.395756 3.872755 3.390707 2.142399 1.083568 41 H 8.238484 9.025706 8.650149 7.391620 6.418421 42 H 11.896104 12.886881 12.719255 11.529072 10.418886 43 H 11.021547 12.176226 12.282560 11.252443 9.997908 44 H 6.996628 8.149016 8.469415 7.717635 6.493461 45 H 5.341903 6.429280 6.724778 6.024529 4.851886 46 H 6.461369 7.448519 7.318850 6.159204 4.927723 47 H 6.817020 7.974624 8.117484 7.145016 5.828623 48 H 7.844000 8.946116 8.937866 7.824469 6.542413 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384319 32 H 5.558353 5.490940 6.267626 7.034747 7.088519 33 H 3.050972 3.546315 3.921067 3.901356 3.445883 34 H 3.196727 3.609202 4.993522 5.877002 5.634877 35 H 2.758588 4.040292 4.998820 5.055931 4.099677 36 H 7.296758 8.315925 9.604796 10.031285 9.209672 37 H 8.304468 9.118004 10.486853 11.128939 10.480269 38 H 10.013478 10.596767 11.980937 12.806956 12.337474 39 H 8.131396 8.173740 9.460930 10.592127 10.566698 40 H 5.897946 6.137000 7.479963 8.485729 8.320006 41 H 2.146072 1.081635 2.145966 3.402897 3.867486 42 H 3.908238 3.404927 2.147746 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753117 3.993503 4.929150 4.988483 4.059694 45 H 3.461369 4.469051 5.690002 6.121754 5.431181 46 H 3.332426 3.678429 4.770517 5.475887 5.248027 47 H 4.010076 4.742948 5.666556 5.989658 5.425131 48 H 2.668707 3.205923 3.956549 4.270626 3.875162 31 32 33 34 35 31 C 0.000000 32 H 6.397951 0.000000 33 H 2.983407 4.162815 0.000000 34 H 4.434694 5.028124 4.942264 0.000000 35 H 2.824031 7.125561 4.716780 3.490232 0.000000 36 H 7.846191 8.838095 8.537119 5.234499 5.212479 37 H 9.101632 8.418607 9.218561 5.621504 6.806379 38 H 10.990838 9.141481 10.837555 6.998533 8.928220 39 H 9.422110 7.418115 9.465261 4.995672 8.072097 40 H 7.124523 6.528414 7.565178 2.751934 5.623878 41 H 3.367037 5.153562 4.130043 3.169743 4.522758 42 H 3.386795 7.792886 4.663333 6.930437 6.063188 43 H 2.135622 7.880953 3.960708 6.556436 4.572388 44 H 2.822177 5.161150 2.695137 3.633991 2.562070 45 H 4.114050 4.606101 3.796246 2.540244 3.070568 46 H 4.258807 7.390716 6.181448 2.647030 3.061420 47 H 4.432383 8.586987 6.758013 3.887959 2.512295 48 H 3.076413 7.832993 5.641100 3.742156 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726904 2.457287 0.000000 39 H 6.291958 4.957421 4.303629 0.000000 40 H 4.747577 4.298186 4.956596 2.472026 0.000000 41 H 8.218915 8.789508 10.064148 7.331669 5.454571 42 H 11.095207 12.212006 13.878302 11.570498 9.507111 43 H 9.719859 11.124361 13.085666 11.528665 9.238342 44 H 5.985282 6.999982 8.945140 8.242401 6.076090 45 H 4.836681 5.447640 7.241219 6.599077 4.561757 46 H 5.816464 6.898884 8.475436 6.380428 4.040392 47 H 5.393011 7.007433 8.908413 7.555988 5.157801 48 H 6.714289 8.125772 9.936600 8.085432 5.699979 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476345 5.985454 4.539453 0.000000 45 H 4.538407 7.176928 6.087831 1.771896 0.000000 46 H 3.518086 6.435710 6.082415 4.762046 4.411703 47 H 4.911867 6.909050 6.005492 4.906299 4.853273 48 H 3.564006 5.171809 4.573274 4.423894 4.756475 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318854 0.0729694 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4672083396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4247515876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000032 0.000030 -0.000032 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3662 3572. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2708 2643. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001136 0.000002066 0.000000577 2 9 0.000000770 0.000001919 0.000000906 3 9 -0.000001609 -0.000000879 -0.000000871 4 8 -0.000000831 0.000000476 -0.000001223 5 7 0.000001495 -0.000001286 0.000001549 6 7 0.000001583 -0.000000561 -0.000001092 7 7 0.000003296 -0.000001856 -0.000000413 8 7 -0.000000882 0.000000690 0.000000597 9 7 0.000000439 -0.000003695 -0.000001341 10 6 0.000001628 -0.000001206 -0.000001153 11 6 0.000002419 0.000000147 0.000000606 12 6 0.000000221 -0.000000174 0.000000357 13 6 -0.000000182 -0.000000654 -0.000000561 14 6 -0.000000920 0.000002145 0.000001267 15 6 -0.000002033 0.000001602 0.000000346 16 6 -0.000001370 0.000001325 0.000000322 17 6 0.000000102 0.000001147 0.000000844 18 6 0.000000235 -0.000000133 0.000000705 19 6 0.000000095 -0.000001994 -0.000001319 20 6 -0.000000176 0.000000083 0.000001374 21 6 0.000000373 -0.000000159 -0.000000775 22 6 0.000000129 -0.000001150 -0.000000556 23 6 -0.000000719 -0.000001315 -0.000000989 24 6 -0.000000261 -0.000001867 -0.000002311 25 6 -0.000000369 -0.000001223 -0.000000929 26 6 -0.000000347 -0.000000152 -0.000000251 27 6 -0.000001052 0.000000188 -0.000000347 28 6 -0.000000844 -0.000000325 0.000000768 29 6 -0.000000910 0.000000964 -0.000000110 30 6 -0.000000539 0.000001622 0.000000736 31 6 -0.000000042 0.000000879 0.000001629 32 1 0.000002351 -0.000002362 -0.000001141 33 1 0.000001607 0.000000072 0.000000275 34 1 -0.000000255 -0.000000771 -0.000000164 35 1 0.000000069 0.000001232 0.000001413 36 1 0.000000448 0.000001492 0.000001006 37 1 0.000001264 0.000000003 0.000000018 38 1 0.000000846 -0.000001164 -0.000000386 39 1 -0.000000995 -0.000002270 -0.000001741 40 1 -0.000000993 -0.000000870 -0.000000934 41 1 -0.000001137 -0.000000532 -0.000000594 42 1 -0.000001061 0.000000851 0.000000272 43 1 -0.000000084 0.000001839 0.000001098 44 1 0.000001208 0.000000779 0.000001052 45 1 0.000001585 0.000000968 0.000000115 46 1 -0.000001731 0.000000749 0.000000146 47 1 -0.000002045 0.000001851 0.000000648 48 1 -0.000001913 0.000001505 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001216 RMS 0.000000339 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= 2.64D-11 DEPred=-3.59D-11 R=-7.34D-01 Trust test=-7.34D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00199 0.00338 0.00420 0.00536 0.00757 Eigenvalues --- 0.00819 0.00943 0.01039 0.01402 0.01618 Eigenvalues --- 0.01750 0.01790 0.01872 0.01937 0.01973 Eigenvalues --- 0.02062 0.02104 0.02147 0.02150 0.02182 Eigenvalues --- 0.02190 0.02197 0.02229 0.02291 0.02322 Eigenvalues --- 0.02372 0.02526 0.02572 0.02816 0.02883 Eigenvalues --- 0.02924 0.03553 0.03862 0.04284 0.04714 Eigenvalues --- 0.04861 0.04937 0.05283 0.05375 0.05561 Eigenvalues --- 0.05709 0.05888 0.06049 0.06923 0.07080 Eigenvalues --- 0.07614 0.08049 0.08839 0.09281 0.11358 Eigenvalues --- 0.12107 0.12650 0.13625 0.14206 0.14436 Eigenvalues --- 0.14710 0.15043 0.15467 0.15749 0.15802 Eigenvalues --- 0.15921 0.15957 0.16046 0.16626 0.17713 Eigenvalues --- 0.18064 0.19772 0.19989 0.20459 0.21356 Eigenvalues --- 0.21490 0.21788 0.22002 0.22216 0.22569 Eigenvalues --- 0.22807 0.23418 0.23682 0.24090 0.24608 Eigenvalues --- 0.24803 0.24969 0.26322 0.26950 0.27311 Eigenvalues --- 0.27847 0.28426 0.29530 0.30350 0.30613 Eigenvalues --- 0.31632 0.32375 0.33878 0.34245 0.34455 Eigenvalues --- 0.34481 0.34798 0.34940 0.35284 0.35364 Eigenvalues --- 0.35482 0.35503 0.35548 0.35642 0.35808 Eigenvalues --- 0.36062 0.36198 0.36282 0.36510 0.37503 Eigenvalues --- 0.37620 0.38306 0.39053 0.39262 0.41417 Eigenvalues --- 0.42479 0.42852 0.43232 0.44209 0.44557 Eigenvalues --- 0.45931 0.46050 0.46820 0.47721 0.47761 Eigenvalues --- 0.48724 0.49604 0.50056 0.50355 0.51355 Eigenvalues --- 0.52443 0.53262 0.53918 0.57323 0.60234 Eigenvalues --- 0.64011 0.65980 1.26989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-5.47988164D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20524 0.50305 0.02441 0.26722 0.00008 Iteration 1 RMS(Cart)= 0.00004714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86047 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00000 0.00000 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00001 0.00000 0.00001 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15174 0.00000 0.00000 0.00000 0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13749 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.411043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927892 6.677679 2 9 0 -2.006181 10.812524 2.835526 3 9 0 2.413167 9.468308 0.000842 4 8 0 1.073029 8.393393 4.472320 5 7 0 1.116867 11.170572 5.083991 6 7 0 2.152636 10.907533 5.912793 7 7 0 2.697561 12.553288 4.461017 8 7 0 -0.511491 7.358100 6.486378 9 7 0 3.790004 4.281192 11.977999 10 6 0 3.071315 11.761248 5.500753 11 6 0 1.461863 12.147070 4.227214 12 6 0 -0.104898 10.396318 5.145679 13 6 0 -0.064359 9.169086 4.193961 14 6 0 -1.365212 8.319717 4.372525 15 6 0 -1.374017 7.104577 3.433816 16 6 0 -1.499541 7.859483 5.800689 17 6 0 -2.209290 7.235580 8.040791 18 6 0 -0.891019 7.006883 7.765460 19 6 0 2.997883 4.743544 11.268001 20 6 0 0.109589 6.428523 8.681388 21 6 0 -0.108405 6.397940 10.064246 22 6 0 0.832846 5.842978 10.916276 23 6 0 2.017458 5.315501 10.389352 24 6 0 2.251148 5.348229 9.010228 25 6 0 1.300417 5.902021 8.167177 26 6 0 0.063026 9.652210 2.751845 27 6 0 1.188619 9.324932 1.997861 28 6 0 1.314185 9.798903 0.702240 29 6 0 0.354142 10.599522 0.106106 30 6 0 -0.774467 10.932156 0.846912 31 6 0 -0.898446 10.457619 2.141433 32 1 0 4.042948 11.818886 5.970694 33 1 0 0.791097 12.526701 3.469997 34 1 0 0.903505 7.945453 5.320819 35 1 0 -2.219675 8.957459 4.136196 36 1 0 -2.757835 7.021986 8.946003 37 1 0 -1.011529 6.825032 10.485979 38 1 0 0.658269 5.824786 11.985828 39 1 0 3.169749 4.939628 8.604970 40 1 0 1.475132 5.923623 7.098005 41 1 0 1.961685 8.704698 2.431005 42 1 0 0.486798 10.952841 -0.909180 43 1 0 -1.557594 11.555479 0.432307 44 1 0 -0.946562 11.045004 4.901388 45 1 0 -0.209766 10.061725 6.178064 46 1 0 -0.495100 6.482290 3.614980 47 1 0 -2.270844 6.503546 3.600146 48 1 0 -1.365174 7.427028 2.390258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904780 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648879 4.244152 4.790150 0.000000 5 N 5.472203 3.864870 5.515116 2.844079 0.000000 6 N 5.994986 5.174395 6.090190 3.092154 1.352375 7 N 7.660890 5.272349 5.430574 4.465866 2.190570 8 N 2.553165 5.243650 7.420834 2.763867 4.376435 9 N 9.348776 12.642740 13.124563 8.979274 10.106263 10 C 7.270109 5.812442 5.994978 4.048861 2.083856 11 C 6.606902 3.968014 5.093424 3.781714 1.344112 12 C 4.096427 3.020747 5.802689 2.419222 1.447751 13 C 4.035564 2.883905 4.879540 1.404576 2.488653 14 C 2.848970 2.997882 5.891267 2.441394 3.846332 15 C 3.717698 3.808735 5.631634 2.954246 5.045780 16 C 1.733180 4.215368 7.178846 2.944102 4.280485 17 C 1.717969 6.319064 9.539024 4.984790 5.940551 18 C 2.539573 6.326986 8.790083 4.077335 5.343986 19 C 8.191497 11.531688 12.231687 7.950330 9.115201 20 C 3.986025 7.607237 9.481490 4.743962 6.036795 21 C 4.704243 8.680121 10.819316 6.053698 7.005872 22 C 6.078561 9.902272 11.609786 6.934470 7.904395 23 C 6.760532 10.171884 11.194800 6.736218 7.952344 24 C 6.292495 9.279564 9.908094 5.590491 7.113480 25 C 4.975473 7.967003 8.980292 4.462130 6.107156 26 C 5.265371 2.373805 3.622844 2.358975 2.975720 27 C 6.429426 3.622342 2.346947 2.646522 3.596628 28 C 7.599838 4.074698 1.344996 4.030771 4.595666 29 C 7.843843 3.614723 2.351662 4.944455 5.068253 30 C 6.924226 2.342225 3.608282 4.796056 4.646163 31 C 5.600338 1.354548 4.065421 3.685211 3.637092 32 H 8.071111 6.887235 6.619708 4.774887 3.125460 33 H 6.764385 3.341514 4.901011 4.262438 2.133118 34 H 4.125936 4.781532 5.735881 0.974340 3.240833 35 H 2.849039 2.275652 6.230999 3.357536 4.114449 36 H 2.453816 7.229875 10.617894 6.047323 6.865801 37 H 4.432300 8.684403 11.342555 6.555092 7.252259 38 H 6.777207 10.756619 12.648906 7.951262 8.742030 39 H 7.114943 9.724590 9.752558 5.779578 7.445554 40 H 4.914986 7.361360 7.988393 3.627074 5.631614 41 H 6.571574 4.511156 2.587012 2.248019 3.719218 42 H 8.878009 4.500828 2.596705 5.987904 6.030133 43 H 7.363706 2.555127 4.506594 5.765473 5.379504 44 H 4.130266 2.333372 6.147284 3.360638 2.075295 45 H 3.542414 3.868251 6.737209 2.708958 2.046092 46 H 4.208194 4.652079 5.516912 2.616558 5.170727 47 H 3.467179 4.384289 6.609445 3.938743 5.954789 48 H 4.613278 3.474297 4.914468 3.348683 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474936 6.433513 0.000000 9 N 9.131051 11.230584 7.624180 0.000000 10 C 1.320067 1.359437 5.761569 9.920810 0.000000 11 C 2.203360 1.321600 5.650857 11.285697 2.088324 12 C 2.438496 3.602091 3.345678 9.962210 3.475262 13 C 3.300250 4.376339 2.955465 9.966889 4.273109 14 C 4.630818 5.868311 2.474252 10.036393 5.727112 15 C 5.748485 6.879051 3.182194 10.375051 6.761494 16 C 4.758316 6.437561 1.302996 8.884966 6.017180 17 C 6.085887 8.072793 2.305154 7.760254 7.403935 18 C 5.283113 7.386465 1.379654 6.861986 6.590371 19 C 8.208987 10.364233 6.481939 1.159880 9.083761 20 C 5.648069 7.875397 2.463315 5.387405 6.879405 21 C 6.533246 8.783959 3.726329 4.831218 7.726653 22 C 7.240608 9.496093 4.871020 3.508734 8.328539 23 C 7.164404 9.380472 5.079469 2.595287 8.158228 24 C 6.364721 8.532729 4.247537 3.509176 7.356351 25 C 5.555509 7.741252 2.868494 4.831925 6.676559 26 C 3.991729 4.275312 4.420379 11.307525 4.588501 27 C 4.331357 4.332012 5.187060 11.480840 4.663737 28 C 5.392766 4.860943 6.538108 12.795216 5.473941 29 C 6.086630 5.317336 7.208607 13.880501 6.151005 30 C 5.850786 5.267334 6.681812 13.746666 6.093905 31 C 4.871825 4.764825 5.351196 12.525488 5.361295 32 H 2.099332 2.151403 6.395894 9.642019 1.080850 33 H 3.231524 2.148822 6.124519 12.221619 3.147902 34 H 3.268743 5.018968 1.925026 8.128760 4.392274 35 H 5.106485 6.100385 3.316503 10.930580 6.141484 36 H 6.957770 8.970605 3.347953 7.718753 8.264947 37 H 6.898752 9.103320 4.065834 5.634888 8.117162 38 H 8.059107 10.298263 5.827807 3.491491 9.117048 39 H 6.625574 8.681194 4.887634 3.492217 7.495356 40 H 5.167504 7.238818 2.525566 5.645402 6.259144 41 H 4.124535 4.412947 4.937203 10.679666 4.471815 42 H 7.022563 6.023946 8.283298 14.882925 6.958484 43 H 6.649915 5.944112 7.440706 14.656571 6.867189 44 H 3.262953 3.968436 4.036674 10.874862 4.124995 45 H 2.523233 4.196271 2.737825 9.113285 3.756677 46 H 5.645638 6.911286 3.002039 9.651272 6.644009 47 H 6.656622 7.875629 3.486534 10.576443 7.732684 48 H 6.074303 6.860933 4.184701 11.331237 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760472 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560317 1.535519 0.000000 16 C 5.443265 2.968097 2.521187 1.506490 2.487514 17 C 7.221043 4.774977 4.810123 3.917142 4.683915 18 C 6.669090 4.355400 4.256066 3.668842 4.359584 19 C 10.331711 8.891790 8.888464 8.909165 9.276985 20 C 7.373607 5.318894 5.260983 4.931324 5.495011 21 C 8.342013 6.338718 6.491644 6.137466 6.787025 22 C 9.213077 7.410267 7.553641 7.333920 7.902473 23 C 9.216885 7.603631 7.587289 7.527947 7.942441 24 C 8.350115 6.780036 6.569394 6.589089 6.879167 25 C 7.385798 5.594914 5.321914 5.229743 5.568073 26 C 3.218351 2.512437 1.526216 2.538111 3.003434 27 C 3.606819 3.567886 2.533199 3.629262 3.682261 28 C 4.238058 4.702643 3.806463 4.778927 4.684798 29 C 4.539326 5.064514 4.351074 5.133811 5.125898 30 C 4.231269 4.383474 3.849079 4.427614 4.658530 31 C 3.574323 3.107888 2.562985 3.125103 3.624820 32 H 3.132001 4.461948 5.200788 6.636756 7.616034 33 H 1.080474 2.854689 3.539705 4.812789 5.838532 34 H 4.377364 2.655991 1.924538 2.487250 3.074891 35 H 4.871922 2.749846 2.166451 1.092095 2.154448 36 H 8.144894 5.732945 5.869136 4.953807 5.683834 37 H 8.579854 6.488055 6.780945 6.303451 7.067004 38 H 10.040574 8.262503 8.509978 8.263264 8.882846 39 H 8.604002 7.243305 6.914099 7.064309 7.216207 40 H 6.853678 5.129627 4.619148 4.608369 4.789424 41 H 3.914858 3.808122 2.725531 3.871170 3.833135 42 H 5.362787 6.109103 5.433931 6.185442 6.093717 43 H 4.885532 5.066543 4.698368 5.102204 5.371526 44 H 2.733051 1.090353 2.190389 2.807517 4.226517 45 H 3.308900 1.090306 2.180507 2.762176 4.198940 46 H 6.024472 4.220772 2.782019 2.169587 1.092042 47 H 6.795269 4.715259 3.510882 2.171455 1.092338 48 H 5.800460 4.242325 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702110 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716915 3.034753 2.503540 3.719554 1.400269 22 C 5.972902 4.411615 3.775451 2.453539 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939373 3.764810 2.453732 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399889 26 C 3.866644 6.243114 5.748417 10.258329 6.749356 27 C 4.882135 7.240731 6.554651 10.497526 7.363628 28 C 6.137799 8.534625 7.908690 11.833292 8.745130 29 C 6.585759 8.991469 8.551210 12.879043 9.538999 30 C 5.874263 8.214335 7.955355 12.693646 9.079828 31 C 4.527889 6.848524 6.598282 11.451039 7.747307 32 H 6.813586 8.023869 7.121840 8.900230 7.202443 33 H 5.697550 7.608577 7.193672 11.236384 8.050517 34 H 2.451998 4.194241 3.174508 7.071607 3.771578 35 H 2.120066 4.267416 4.329160 9.789925 5.699101 36 H 3.489657 1.079784 2.208826 6.611450 2.940126 37 H 4.822881 2.753565 2.729252 4.584707 2.161174 38 H 6.859452 5.077061 4.648564 2.675473 3.403656 39 H 6.179953 5.875692 4.633374 2.675766 3.404002 40 H 3.778791 4.023064 2.686563 4.593499 2.150985 41 H 4.904003 7.143181 6.283065 9.739454 6.904963 42 H 7.650931 10.059270 9.629037 13.897650 10.610878 43 H 6.517920 8.773555 8.655010 13.585548 9.854568 44 H 3.355900 5.095296 4.951001 9.787789 6.059352 45 H 2.579884 3.931278 3.509415 8.029914 4.423661 46 H 2.771802 4.805591 4.202195 8.590280 5.102650 47 H 2.697381 4.500999 4.416685 9.468532 5.611694 48 H 3.440365 5.716442 5.412407 10.249473 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386113 0.000000 26 C 8.005678 9.042169 8.997687 7.904397 6.702304 27 C 8.678487 9.580642 9.337004 8.131200 7.056152 28 C 10.061683 10.963921 10.697459 9.471486 8.420876 29 C 10.818124 11.820053 11.680439 10.509904 9.377783 30 C 10.293785 11.396284 11.419275 10.342839 9.121057 31 C 8.937345 10.064301 10.147514 9.121740 7.867532 32 H 7.961003 8.394940 8.119186 7.370123 6.881520 33 H 9.047372 10.006047 10.068905 9.184572 8.136909 34 H 5.091057 5.977837 5.817867 4.708870 3.526316 35 H 6.793406 8.061474 8.385649 7.534652 6.162430 36 H 2.942682 4.262045 5.272454 5.281619 4.281390 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238494 9.025716 8.650148 7.391606 6.418407 42 H 11.896112 12.886887 12.719252 11.529061 10.418878 43 H 11.021552 12.176226 12.282552 11.252431 9.997901 44 H 6.996629 8.149002 8.469378 7.717587 6.493424 45 H 5.341911 6.429270 6.724739 6.024474 4.851841 46 H 6.461400 7.448563 7.318912 6.159275 4.927788 47 H 6.817029 7.974647 8.117530 7.145079 5.828679 48 H 7.844016 8.946144 8.937911 7.824525 6.542462 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558350 5.490938 6.267622 7.034737 7.088506 33 H 3.050988 3.546341 3.921094 3.901373 3.445887 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758592 4.040295 4.998824 5.055940 4.099689 36 H 7.296776 8.315933 9.604803 10.031298 9.209694 37 H 8.304483 9.118021 10.486868 11.128953 10.480281 38 H 10.013488 10.596781 11.980950 12.806966 12.337480 39 H 8.131374 8.173717 9.460909 10.592107 10.566679 40 H 5.897925 6.136975 7.479940 8.485711 8.319992 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993509 4.929157 4.988488 4.059696 45 H 3.461372 4.469054 5.690004 6.121755 5.431181 46 H 3.332402 3.678396 4.770480 5.475857 5.248005 47 H 4.010069 4.742934 5.666539 5.989648 5.425130 48 H 2.668696 3.205912 3.956533 4.270611 3.875148 31 32 33 34 35 31 C 0.000000 32 H 6.397942 0.000000 33 H 2.983410 4.162814 0.000000 34 H 4.434693 5.028113 4.942268 0.000000 35 H 2.824041 7.125559 4.716785 3.490234 0.000000 36 H 7.846214 8.838177 8.537181 5.234516 5.212477 37 H 9.101644 8.418677 9.218595 5.621528 6.806364 38 H 10.990842 9.141506 10.837559 6.998551 8.928209 39 H 9.422088 7.417957 9.465179 4.995648 8.072100 40 H 7.124507 6.528295 7.565116 2.751898 5.623884 41 H 3.367036 5.153564 4.130071 3.169736 4.522757 42 H 3.386796 7.792875 4.663349 6.930434 6.063198 43 H 2.135623 7.880938 3.960704 6.556435 4.572402 44 H 2.822178 5.161155 2.695138 3.633989 2.562065 45 H 4.114049 4.606104 3.796243 2.540245 3.070563 46 H 4.258787 7.390706 6.181442 2.647042 3.061419 47 H 4.432383 8.586985 6.758019 3.887969 2.512301 48 H 3.076399 7.832990 5.641100 3.742173 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726901 2.457288 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747580 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789525 10.064166 7.331645 5.454539 42 H 11.095220 12.212020 13.878313 11.570480 9.507094 43 H 9.719885 11.124371 13.085669 11.528646 9.238331 44 H 5.985340 7.000002 8.945135 8.242339 6.076040 45 H 4.836751 5.447673 7.241219 6.599005 4.561695 46 H 5.816447 6.898899 8.475475 6.380512 4.040469 47 H 5.392970 7.007419 8.908427 7.556067 5.157874 48 H 6.714265 8.125772 9.936623 8.085502 5.700039 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476351 5.985459 4.539453 0.000000 45 H 4.538410 7.176929 6.087829 1.771893 0.000000 46 H 3.518051 6.435679 6.082397 4.762039 4.411708 47 H 4.911849 6.909040 6.005494 4.906301 4.853281 48 H 3.563999 5.171793 4.573260 4.423885 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4664290619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4239723450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000036 -0.000027 0.000027 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3669 3508. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000229 0.000002005 0.000001452 2 9 0.000000400 0.000001830 0.000001236 3 9 -0.000001699 -0.000000558 -0.000000653 4 8 -0.000000505 -0.000000365 -0.000000332 5 7 0.000001263 -0.000000535 0.000000071 6 7 0.000001710 -0.000001217 -0.000000455 7 7 0.000002225 -0.000001329 -0.000000471 8 7 -0.000000042 0.000000327 -0.000000007 9 7 -0.000000206 -0.000002887 -0.000002224 10 6 0.000001998 -0.000001717 -0.000000708 11 6 0.000002002 -0.000000661 0.000000100 12 6 0.000001066 0.000000464 0.000000369 13 6 0.000000005 0.000000387 0.000000020 14 6 -0.000000450 0.000001038 0.000000748 15 6 -0.000001611 0.000001517 0.000000556 16 6 -0.000000636 0.000001124 0.000000730 17 6 0.000000255 0.000001308 0.000000701 18 6 -0.000000464 0.000000597 0.000000356 19 6 0.000000240 -0.000002833 -0.000001225 20 6 0.000000276 -0.000000183 -0.000000570 21 6 0.000000548 -0.000000519 0.000000201 22 6 0.000000293 -0.000000917 -0.000000620 23 6 -0.000000061 -0.000001695 -0.000001253 24 6 -0.000000527 -0.000001759 -0.000000952 25 6 -0.000000687 -0.000000810 -0.000000862 26 6 -0.000000406 0.000000587 0.000000384 27 6 -0.000000942 -0.000000116 -0.000000108 28 6 -0.000000964 -0.000000095 -0.000000361 29 6 -0.000000849 0.000000779 0.000000213 30 6 -0.000000316 0.000001300 0.000000848 31 6 -0.000000103 0.000001252 0.000000755 32 1 0.000002308 -0.000002425 -0.000001107 33 1 0.000001838 -0.000000016 0.000000434 34 1 -0.000000386 -0.000000364 -0.000000308 35 1 -0.000000342 0.000001760 0.000001110 36 1 0.000000453 0.000001555 0.000001003 37 1 0.000000890 0.000000226 0.000000340 38 1 0.000000913 -0.000001060 -0.000000496 39 1 -0.000001062 -0.000002319 -0.000001630 40 1 -0.000001057 -0.000001005 -0.000000796 41 1 -0.000001074 -0.000000646 -0.000000660 42 1 -0.000001024 0.000000772 0.000000298 43 1 -0.000000100 0.000001859 0.000001150 44 1 0.000001421 0.000000862 0.000000835 45 1 0.000001333 0.000000268 0.000000507 46 1 -0.000002106 0.000000777 0.000000028 47 1 -0.000002111 0.000001941 0.000000834 48 1 -0.000001935 0.000001496 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 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 0.000000323 RMS 0.000000075 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= -1.47D-10 DEPred=-9.41D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00004 0.00212 0.00333 0.00604 0.00710 Eigenvalues --- 0.00828 0.00939 0.01050 0.01246 0.01526 Eigenvalues --- 0.01657 0.01705 0.01761 0.01931 0.01971 Eigenvalues --- 0.02036 0.02128 0.02135 0.02150 0.02162 Eigenvalues --- 0.02192 0.02212 0.02258 0.02308 0.02324 Eigenvalues --- 0.02376 0.02536 0.02733 0.02828 0.02950 Eigenvalues --- 0.03194 0.03643 0.03908 0.04423 0.04663 Eigenvalues --- 0.04844 0.05065 0.05380 0.05468 0.05516 Eigenvalues --- 0.05727 0.05910 0.06539 0.06841 0.07306 Eigenvalues --- 0.07905 0.08662 0.08931 0.09432 0.11418 Eigenvalues --- 0.12167 0.12760 0.13554 0.14039 0.14450 Eigenvalues --- 0.14809 0.15026 0.15580 0.15647 0.15831 Eigenvalues --- 0.15862 0.15950 0.16049 0.16670 0.17011 Eigenvalues --- 0.17172 0.19134 0.19554 0.20745 0.20812 Eigenvalues --- 0.21477 0.21948 0.22269 0.22549 0.22659 Eigenvalues --- 0.23073 0.23462 0.23701 0.24368 0.24590 Eigenvalues --- 0.24958 0.25186 0.25926 0.26642 0.27533 Eigenvalues --- 0.28576 0.28589 0.29884 0.30584 0.31130 Eigenvalues --- 0.31516 0.32149 0.33200 0.33789 0.34439 Eigenvalues --- 0.34554 0.34743 0.34824 0.35039 0.35309 Eigenvalues --- 0.35396 0.35484 0.35509 0.35575 0.35823 Eigenvalues --- 0.35939 0.36101 0.36308 0.36599 0.37035 Eigenvalues --- 0.37570 0.38492 0.39315 0.40126 0.40752 Eigenvalues --- 0.42782 0.43093 0.43439 0.44249 0.45214 Eigenvalues --- 0.45843 0.46391 0.47157 0.47187 0.48048 Eigenvalues --- 0.48650 0.49315 0.50598 0.50925 0.51996 Eigenvalues --- 0.53084 0.53830 0.53996 0.59501 0.60329 Eigenvalues --- 0.63718 0.71273 1.29406 Eigenvalue 1 is 3.61D-05 Eigenvector: D74 D57 D52 D34 D31 1 0.18852 0.17558 0.17441 -0.17155 -0.16696 D59 D73 D35 D58 D32 1 0.16649 0.16538 -0.15892 0.15716 -0.15432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-2.87018197D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43613 0.19480 0.08433 0.00870 0.27604 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.356335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927899 6.677683 2 9 0 -2.006184 10.812518 2.835522 3 9 0 2.413174 9.468316 0.000847 4 8 0 1.073029 8.393394 4.472322 5 7 0 1.116865 11.170574 5.083988 6 7 0 2.152634 10.907537 5.912789 7 7 0 2.697558 12.553289 4.461010 8 7 0 -0.511491 7.358099 6.486378 9 7 0 3.790004 4.281183 11.977996 10 6 0 3.071313 11.761251 5.500747 11 6 0 1.461859 12.147071 4.227210 12 6 0 -0.104900 10.396319 5.145678 13 6 0 -0.064359 9.169085 4.193961 14 6 0 -1.365212 8.319716 4.372526 15 6 0 -1.374016 7.104575 3.433819 16 6 0 -1.499541 7.859484 5.800691 17 6 0 -2.209288 7.235587 8.040795 18 6 0 -0.891018 7.006885 7.765462 19 6 0 2.997882 4.743536 11.268000 20 6 0 0.109590 6.428524 8.681389 21 6 0 -0.108405 6.397939 10.064247 22 6 0 0.832846 5.842975 10.916277 23 6 0 2.017457 5.315496 10.389353 24 6 0 2.251147 5.348226 9.010228 25 6 0 1.300417 5.902020 8.167177 26 6 0 0.063026 9.652209 2.751845 27 6 0 1.188621 9.324934 1.997863 28 6 0 1.314189 9.798906 0.702243 29 6 0 0.354145 10.599524 0.106107 30 6 0 -0.774467 10.932154 0.846911 31 6 0 -0.898447 10.457616 2.141432 32 1 0 4.042947 11.818889 5.970686 33 1 0 0.791092 12.526702 3.469993 34 1 0 0.903506 7.945455 5.320821 35 1 0 -2.219675 8.957456 4.136197 36 1 0 -2.757833 7.021997 8.946007 37 1 0 -1.011529 6.825031 10.485980 38 1 0 0.658268 5.824782 11.985829 39 1 0 3.169747 4.939622 8.604970 40 1 0 1.475132 5.923622 7.098005 41 1 0 1.961688 8.704703 2.431008 42 1 0 0.486802 10.952844 -0.909178 43 1 0 -1.557594 11.555475 0.432304 44 1 0 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6.319062 9.539024 4.984789 5.940548 18 C 2.539573 6.326985 8.790084 4.077335 5.343987 19 C 8.191497 11.531691 12.231687 7.950331 9.115209 20 C 3.986025 7.607237 9.481489 4.743962 6.036798 21 C 4.704243 8.680123 10.819316 6.053698 7.005877 22 C 6.078561 9.902274 11.609787 6.934470 7.904402 23 C 6.760533 10.171887 11.194800 6.736219 7.952351 24 C 6.292495 9.279566 9.908095 5.590492 7.113487 25 C 4.975473 7.967003 8.980292 4.462130 6.107160 26 C 5.265370 2.373805 3.622844 2.358975 2.975718 27 C 6.429427 3.622342 2.346947 2.646522 3.596624 28 C 7.599839 4.074698 1.344996 4.030771 4.595661 29 C 7.843843 3.614723 2.351661 4.944455 5.068248 30 C 6.924225 2.342225 3.608282 4.796056 4.646160 31 C 5.600337 1.354548 4.065421 3.685211 3.637091 32 H 8.071107 6.887236 6.619693 4.774885 3.125460 33 H 6.764381 3.341517 4.901004 4.262439 2.133118 34 H 4.125936 4.781533 5.735881 0.974340 3.240834 35 H 2.849038 2.275651 6.231002 3.357536 4.114450 36 H 2.453816 7.229872 10.617894 6.047321 6.865797 37 H 4.432299 8.684406 11.342556 6.555092 7.252263 38 H 6.777206 10.756622 12.648906 7.951262 8.742037 39 H 7.114944 9.724592 9.752559 5.779580 7.445562 40 H 4.914987 7.361360 7.988394 3.627075 5.631618 41 H 6.571575 4.511156 2.587011 2.248019 3.719214 42 H 8.878010 4.500828 2.596705 5.987904 6.030127 43 H 7.363705 2.555127 4.506594 5.765473 5.379502 44 H 4.130260 2.333375 6.147282 3.360638 2.075296 45 H 3.542410 3.868253 6.737206 2.708958 2.046091 46 H 4.208197 4.652078 5.516919 2.616560 5.170729 47 H 3.467185 4.384284 6.609452 3.938744 5.954789 48 H 4.613282 3.474294 4.914474 3.348683 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474939 6.433515 0.000000 9 N 9.131061 11.230595 7.624181 0.000000 10 C 1.320067 1.359437 5.761571 9.920821 0.000000 11 C 2.203360 1.321600 5.650859 11.285705 2.088324 12 C 2.438496 3.602091 3.345680 9.962215 3.475261 13 C 3.300249 4.376338 2.955466 9.966890 4.273108 14 C 4.630818 5.868311 2.474251 10.036392 5.727111 15 C 5.748485 6.879050 3.182192 10.375047 6.761492 16 C 4.758316 6.437561 1.302996 8.884966 6.017180 17 C 6.085884 8.072791 2.305154 7.760255 7.403933 18 C 5.283115 7.386466 1.379654 6.861987 6.590372 19 C 8.208997 10.364244 6.481940 1.159880 9.083773 20 C 5.648073 7.875400 2.463315 5.387405 6.879409 21 C 6.533252 8.783965 3.726330 4.831219 7.726659 22 C 7.240616 9.496101 4.871021 3.508736 8.328547 23 C 7.164412 9.380481 5.079469 2.595287 8.158237 24 C 6.364729 8.532737 4.247538 3.509175 7.356360 25 C 5.555514 7.741257 2.868494 4.831925 6.676564 26 C 3.991726 4.275309 4.420379 11.307526 4.588498 27 C 4.331351 4.332004 5.187060 11.480839 4.663728 28 C 5.392759 4.860932 6.538109 12.795215 5.473931 29 C 6.086624 5.317327 7.208607 13.880501 6.150996 30 C 5.850782 5.267329 6.681813 13.746667 6.093900 31 C 4.871823 4.764823 5.351197 12.525490 5.361292 32 H 2.099332 2.151403 6.395897 9.642032 1.080850 33 H 3.231524 2.148821 6.124521 12.221627 3.147901 34 H 3.268743 5.018968 1.925027 8.128760 4.392273 35 H 5.106485 6.100385 3.316503 10.930580 6.141483 36 H 6.957767 8.970601 3.347953 7.718755 8.264944 37 H 6.898758 9.103326 4.065835 5.634890 8.117168 38 H 8.059115 10.298272 5.827808 3.491493 9.117058 39 H 6.625584 8.681204 4.887634 3.492215 7.495366 40 H 5.167509 7.238823 2.525566 5.645401 6.259149 41 H 4.124529 4.412939 4.937204 10.679665 4.471806 42 H 7.022556 6.023935 8.283299 14.882925 6.958474 43 H 6.649912 5.944108 7.440706 14.656573 6.867185 44 H 3.262954 3.968437 4.036676 10.874867 4.124995 45 H 2.523232 4.196271 2.737828 9.113291 3.756677 46 H 5.645639 6.911287 3.002037 9.651267 6.644010 47 H 6.656621 7.875627 3.486532 10.576440 7.732683 48 H 6.074301 6.860930 4.184700 11.331233 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760472 2.549202 1.563820 0.000000 15 C 5.839386 3.921313 2.560316 1.535518 0.000000 16 C 5.443265 2.968097 2.521187 1.506490 2.487514 17 C 7.221040 4.774974 4.810121 3.917141 4.683916 18 C 6.669091 4.355400 4.256066 3.668842 4.359583 19 C 10.331719 8.891796 8.888466 8.909165 9.276982 20 C 7.373610 5.318896 5.260983 4.931323 5.495009 21 C 8.342018 6.338721 6.491645 6.137466 6.787024 22 C 9.213083 7.410271 7.553643 7.333920 7.902471 23 C 9.216893 7.603636 7.587291 7.527947 7.942439 24 C 8.350122 6.780041 6.569396 6.589089 6.879165 25 C 7.385802 5.594917 5.321915 5.229743 5.568071 26 C 3.218349 2.512436 1.526216 2.538112 3.003435 27 C 3.606813 3.567885 2.533199 3.629264 3.682265 28 C 4.238051 4.702641 3.806463 4.778930 4.684802 29 C 4.539319 5.064512 4.351074 5.133813 5.125902 30 C 4.231265 4.383473 3.849079 4.427615 4.658531 31 C 3.574321 3.107888 2.562985 3.125103 3.624819 32 H 3.132000 4.461947 5.200786 6.636755 7.616032 33 H 1.080474 2.854690 3.539706 4.812790 5.838533 34 H 4.377365 2.655992 1.924538 2.487251 3.074892 35 H 4.871922 2.749846 2.166451 1.092095 2.154448 36 H 8.144890 5.732941 5.869134 4.953807 5.683836 37 H 8.579859 6.488059 6.780946 6.303452 7.067003 38 H 10.040581 8.262508 8.509980 8.263265 8.882844 39 H 8.604010 7.243311 6.914101 7.064309 7.216204 40 H 6.853682 5.129630 4.619149 4.608368 4.789421 41 H 3.914852 3.808121 2.725531 3.871172 3.833140 42 H 5.362779 6.109101 5.433931 6.185444 6.093721 43 H 4.885529 5.066543 4.698368 5.102205 5.371527 44 H 2.733052 1.090353 2.190389 2.807516 4.226517 45 H 3.308900 1.090306 2.180508 2.762177 4.198941 46 H 6.024474 4.220773 2.782020 2.169588 1.092042 47 H 6.795268 4.715259 3.510882 2.171454 1.092338 48 H 5.800459 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453732 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399888 26 C 3.866645 6.243113 5.748417 10.258331 6.749356 27 C 4.882137 7.240731 6.554651 10.497527 7.363628 28 C 6.137801 8.534625 7.908690 11.833292 8.745130 29 C 6.585761 8.991469 8.551210 12.879044 9.538999 30 C 5.874263 8.214334 7.955355 12.693648 9.079828 31 C 4.527889 6.848522 6.598281 11.451041 7.747307 32 H 6.813586 8.023867 7.121841 8.900243 7.202447 33 H 5.697550 7.608574 7.193673 11.236392 8.050519 34 H 2.451999 4.194240 3.174508 7.071608 3.771578 35 H 2.120065 4.267415 4.329160 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822882 2.753564 2.729252 4.584708 2.161175 38 H 6.859452 5.077060 4.648564 2.675474 3.403656 39 H 6.179953 5.875692 4.633375 2.675765 3.404002 40 H 3.778792 4.023065 2.686564 4.593498 2.150984 41 H 4.904005 7.143182 6.283066 9.739454 6.904963 42 H 7.650933 10.059270 9.629037 13.897651 10.610878 43 H 6.517921 8.773555 8.655009 13.585550 9.854568 44 H 3.355899 5.095292 4.951001 9.787794 6.059353 45 H 2.579884 3.931275 3.509416 8.029920 4.423663 46 H 2.771803 4.805592 4.202193 8.590277 5.102647 47 H 2.697381 4.501002 4.416685 9.468530 5.611693 48 H 3.440366 5.716444 5.412406 10.249470 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005679 9.042170 8.997689 7.904398 6.702304 27 C 8.678487 9.580643 9.337005 8.131201 7.056152 28 C 10.061684 10.963921 10.697459 9.471487 8.420876 29 C 10.818125 11.820054 11.680440 10.509905 9.377783 30 C 10.293786 11.396286 11.419276 10.342840 9.121057 31 C 8.937346 10.064303 10.147516 9.121742 7.867532 32 H 7.961010 8.394949 8.119196 7.370132 6.881525 33 H 9.047377 10.006053 10.068912 9.184579 8.136913 34 H 5.091057 5.977838 5.817867 4.708870 3.526316 35 H 6.793407 8.061474 8.385650 7.534652 6.162430 36 H 2.942682 4.262044 5.272455 5.281620 4.281391 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238494 9.025717 8.650149 7.391607 6.418407 42 H 11.896113 12.886888 12.719253 11.529062 10.418878 43 H 11.021554 12.176228 12.282554 11.252432 9.997901 44 H 6.996631 8.149006 8.469382 7.717591 6.493426 45 H 5.341914 6.429275 6.724744 6.024479 4.851844 46 H 6.461398 7.448561 7.318909 6.159272 4.927785 47 H 6.817028 7.974646 8.117529 7.145077 5.828678 48 H 7.844015 8.946143 8.937909 7.824522 6.542460 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558346 5.490929 6.267610 7.034728 7.088501 33 H 3.050987 3.546338 3.921089 3.901367 3.445885 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758593 4.040297 4.998827 5.055942 4.099690 36 H 7.296774 8.315932 9.604803 10.031298 9.209692 37 H 8.304484 9.118022 10.486869 11.128954 10.480283 38 H 10.013489 10.596782 11.980951 12.806968 12.337482 39 H 8.131375 8.173719 9.460910 10.592109 10.566680 40 H 5.897925 6.136975 7.479940 8.485712 8.319992 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993508 4.929155 4.988487 4.059696 45 H 3.461371 4.469052 5.690002 6.121754 5.431180 46 H 3.332404 3.678401 4.770486 5.475861 5.248007 47 H 4.010069 4.742937 5.666544 5.989652 5.425130 48 H 2.668696 3.205915 3.956538 4.270614 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397939 0.000000 33 H 2.983410 4.162814 0.000000 34 H 4.434693 5.028112 4.942269 0.000000 35 H 2.824042 7.125558 4.716785 3.490235 0.000000 36 H 7.846212 8.838174 8.537177 5.234515 5.212475 37 H 9.101646 8.418684 9.218600 5.621528 6.806366 38 H 10.990845 9.141516 10.837566 6.998551 8.928210 39 H 9.422090 7.417968 9.465187 4.995649 8.072100 40 H 7.124507 6.528300 7.565120 2.751899 5.623883 41 H 3.367036 5.153553 4.130068 3.169736 4.522759 42 H 3.386796 7.792864 4.663342 6.930434 6.063200 43 H 2.135623 7.880934 3.960702 6.556436 4.572403 44 H 2.822178 5.161155 2.695139 3.633990 2.562065 45 H 4.114050 4.606104 3.796243 2.540246 3.070565 46 H 4.258789 7.390705 6.181445 2.647043 3.061419 47 H 4.432382 8.586983 6.758018 3.887970 2.512299 48 H 3.076398 7.832986 5.641099 3.742173 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726899 2.457288 0.000000 39 H 6.291962 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218917 8.789526 10.064166 7.331647 5.454540 42 H 11.095219 12.212022 13.878315 11.570481 9.507095 43 H 9.719884 11.124374 13.085672 11.528648 9.238331 44 H 5.985334 7.000005 8.945139 8.242343 6.076042 45 H 4.836747 5.447676 7.241224 6.599011 4.561698 46 H 5.816448 6.898897 8.475472 6.380508 4.040466 47 H 5.392973 7.007418 8.908426 7.556065 5.157872 48 H 6.714267 8.125771 9.936621 8.085498 5.700036 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476350 5.985457 4.539453 0.000000 45 H 4.538408 7.176927 6.087829 1.771894 0.000000 46 H 3.518058 6.435685 6.082398 4.762040 4.411710 47 H 4.911854 6.909044 6.005494 4.906300 4.853282 48 H 3.564003 5.171798 4.573260 4.423884 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665238745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240671459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1440 983. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3655 3478. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 2 cycles NFock= 2 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 0.000000168 0.000001858 0.000001308 2 9 0.000000397 0.000001894 0.000001274 3 9 -0.000001679 -0.000000655 -0.000000730 4 8 -0.000000555 -0.000000387 -0.000000367 5 7 0.000001352 -0.000000502 0.000000041 6 7 0.000001796 -0.000001268 -0.000000465 7 7 0.000002124 -0.000001411 -0.000000417 8 7 -0.000000190 0.000000411 0.000000188 9 7 -0.000000194 -0.000002940 -0.000002065 10 6 0.000002079 -0.000001705 -0.000000620 11 6 0.000001879 -0.000000536 0.000000060 12 6 0.000001111 0.000000304 0.000000380 13 6 0.000000001 0.000000490 0.000000240 14 6 -0.000000460 0.000001256 0.000000673 15 6 -0.000001705 0.000001404 0.000000501 16 6 -0.000000379 0.000001252 0.000000603 17 6 0.000000209 0.000001203 0.000000791 18 6 -0.000000237 0.000000574 0.000000464 19 6 0.000000252 -0.000002726 -0.000001302 20 6 0.000000027 -0.000000322 -0.000000243 21 6 0.000000543 -0.000000355 -0.000000089 22 6 0.000000409 -0.000001025 -0.000000576 23 6 -0.000000197 -0.000001675 -0.000001193 24 6 -0.000000616 -0.000001668 -0.000001278 25 6 -0.000000649 -0.000000992 -0.000000751 26 6 -0.000000390 0.000000543 0.000000312 27 6 -0.000000965 -0.000000142 -0.000000149 28 6 -0.000001012 -0.000000004 -0.000000273 29 6 -0.000000875 0.000000735 0.000000225 30 6 -0.000000303 0.000001352 0.000000808 31 6 -0.000000030 0.000001206 0.000000788 32 1 0.000002337 -0.000002437 -0.000001063 33 1 0.000001790 -0.000000031 0.000000361 34 1 -0.000000478 -0.000000310 -0.000000402 35 1 -0.000000281 0.000001804 0.000001078 36 1 0.000000487 0.000001505 0.000000995 37 1 0.000000933 0.000000209 0.000000317 38 1 0.000000926 -0.000001077 -0.000000486 39 1 -0.000000997 -0.000002240 -0.000001615 40 1 -0.000001012 -0.000000935 -0.000000821 41 1 -0.000001113 -0.000000664 -0.000000649 42 1 -0.000001028 0.000000740 0.000000270 43 1 -0.000000086 0.000001903 0.000001184 44 1 0.000001408 0.000000918 0.000000809 45 1 0.000001302 0.000000256 0.000000468 46 1 -0.000002069 0.000000789 0.000000070 47 1 -0.000002079 0.000001905 0.000000796 48 1 -0.000001952 0.000001498 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000294 RMS 0.000000066 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 3.64D-11 DEPred=-3.36D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00188 0.00211 0.00269 0.00458 Eigenvalues --- 0.00670 0.00802 0.01075 0.01267 0.01513 Eigenvalues --- 0.01703 0.01734 0.01823 0.01919 0.02019 Eigenvalues --- 0.02041 0.02080 0.02127 0.02137 0.02154 Eigenvalues --- 0.02182 0.02215 0.02228 0.02295 0.02325 Eigenvalues --- 0.02413 0.02452 0.02627 0.02797 0.02961 Eigenvalues --- 0.03097 0.03246 0.03801 0.04245 0.04538 Eigenvalues --- 0.04660 0.04884 0.04958 0.05269 0.05525 Eigenvalues --- 0.05787 0.05917 0.06367 0.06816 0.06892 Eigenvalues --- 0.07848 0.08819 0.09466 0.10547 0.10772 Eigenvalues --- 0.11157 0.12669 0.12968 0.13909 0.14331 Eigenvalues --- 0.14655 0.14988 0.15316 0.15489 0.15661 Eigenvalues --- 0.15790 0.15927 0.16030 0.16117 0.16615 Eigenvalues --- 0.17820 0.18729 0.19212 0.19586 0.20778 Eigenvalues --- 0.21320 0.21662 0.22115 0.22577 0.22691 Eigenvalues --- 0.23001 0.23275 0.23695 0.24038 0.24568 Eigenvalues --- 0.24736 0.25049 0.26070 0.26937 0.27442 Eigenvalues --- 0.28119 0.28707 0.29168 0.30531 0.30896 Eigenvalues --- 0.31855 0.32484 0.33017 0.33998 0.34211 Eigenvalues --- 0.34476 0.34628 0.34765 0.35050 0.35288 Eigenvalues --- 0.35323 0.35465 0.35502 0.35570 0.35765 Eigenvalues --- 0.35814 0.36018 0.36211 0.36315 0.36745 Eigenvalues --- 0.37106 0.37873 0.38757 0.39773 0.40858 Eigenvalues --- 0.41993 0.42920 0.43127 0.43684 0.44644 Eigenvalues --- 0.45044 0.46140 0.47383 0.47620 0.48023 Eigenvalues --- 0.48637 0.48793 0.49517 0.51396 0.52019 Eigenvalues --- 0.52547 0.54073 0.54392 0.58483 0.60650 Eigenvalues --- 0.60985 0.65821 1.29404 Eigenvalue 1 is 1.20D-06 Eigenvector: D66 D64 D68 D40 A84 1 0.30077 0.27617 0.23493 -0.20356 -0.19523 D101 D39 D106 D41 D19 1 0.17936 -0.17878 -0.17312 -0.16756 -0.15527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-2.68544687D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.00120 0.11976 0.16935 0.70780 0.00429 Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00001 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71254 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00001 0.00001 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00001 -3.13162 D93 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10972 0.00000 0.00000 0.00002 0.00002 -3.10970 D102 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 -0.00001 -0.00001 -0.02204 D106 3.10883 0.00000 0.00000 -0.00002 -0.00002 3.10881 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13910 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00001 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 -0.00001 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.876861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927880 6.677679 2 9 0 -2.006183 10.812516 2.835518 3 9 0 2.413183 9.468312 0.000854 4 8 0 1.073021 8.393392 4.472337 5 7 0 1.116864 11.170560 5.083994 6 7 0 2.152616 10.907535 5.912822 7 7 0 2.697568 12.553274 4.461033 8 7 0 -0.511486 7.358106 6.486370 9 7 0 3.790000 4.281196 11.978012 10 6 0 3.071293 11.761259 5.500796 11 6 0 1.461881 12.147041 4.227205 12 6 0 -0.104909 10.396313 5.145673 13 6 0 -0.064368 9.169079 4.193956 14 6 0 -1.365223 8.319717 4.372523 15 6 0 -1.374044 7.104581 3.433813 16 6 0 -1.499548 7.859471 5.800683 17 6 0 -2.209283 7.235575 8.040789 18 6 0 -0.891012 7.006891 7.765454 19 6 0 2.997899 4.743543 11.267990 20 6 0 0.109602 6.428536 8.681380 21 6 0 -0.108391 6.397954 10.064239 22 6 0 0.832859 5.842992 10.916269 23 6 0 2.017468 5.315505 10.389341 24 6 0 2.251155 5.348229 9.010216 25 6 0 1.300424 5.902030 8.167166 26 6 0 0.063020 9.652196 2.751840 27 6 0 1.188612 9.324915 1.997859 28 6 0 1.314193 9.798901 0.702243 29 6 0 0.354160 10.599534 0.106112 30 6 0 -0.774456 10.932160 0.846913 31 6 0 -0.898446 10.457610 2.141427 32 1 0 4.042915 11.818911 5.970758 33 1 0 0.791134 12.526657 3.469964 34 1 0 0.903492 7.945449 5.320831 35 1 0 -2.219686 8.957461 4.136201 36 1 0 -2.757819 7.021988 8.946007 37 1 0 -1.011509 6.825058 10.485970 38 1 0 0.658290 5.824805 11.985822 39 1 0 3.169754 4.939624 8.604960 40 1 0 1.475135 5.923631 7.097994 41 1 0 1.961676 8.704675 2.430999 42 1 0 0.486820 10.952864 -0.909170 43 1 0 -1.557577 11.555487 0.432307 44 1 0 -0.946568 11.045005 4.901381 45 1 0 -0.209769 10.061717 6.178058 46 1 0 -0.495138 6.482277 3.614969 47 1 0 -2.270881 6.503563 3.600146 48 1 0 -1.365202 7.427034 2.390256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904787 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648865 4.244153 4.790161 0.000000 5 N 5.472199 3.864875 5.515107 2.844066 0.000000 6 N 5.994971 5.174402 6.090207 3.092157 1.352376 7 N 7.660889 5.272363 5.430567 4.465860 2.190572 8 N 2.553166 5.243642 7.420820 2.763839 4.376413 9 N 9.348773 12.642748 13.124561 8.979270 10.106259 10 C 7.270096 5.812451 5.995004 4.048871 2.083853 11 C 6.606907 3.968024 5.093388 3.781691 1.344113 12 C 4.096425 3.020742 5.802683 2.419213 1.447754 13 C 4.035562 2.883901 4.879538 1.404578 2.488655 14 C 2.848967 2.997876 5.891274 2.441398 3.846330 15 C 3.717685 3.808718 5.631653 2.954267 5.045781 16 C 1.733177 4.215371 7.178847 2.944093 4.280487 17 C 1.717967 6.319067 9.539018 4.984768 5.940539 18 C 2.539568 6.326978 8.790068 4.077306 5.343962 19 C 8.191497 11.531688 12.231667 7.950311 9.115187 20 C 3.986022 7.607228 9.481468 4.743930 6.036766 21 C 4.704238 8.680114 10.819295 6.053666 7.005844 22 C 6.078555 9.902266 11.609765 6.934442 7.904371 23 C 6.760527 10.171880 11.194778 6.736194 7.952325 24 C 6.292491 9.279561 9.908075 5.590471 7.113465 25 C 4.975467 7.966994 8.980270 4.462102 6.107131 26 C 5.265371 2.373804 3.622844 2.358983 2.975729 27 C 6.429422 3.622340 2.346947 2.646533 3.596636 28 C 7.599843 4.074699 1.344995 4.030785 4.595665 29 C 7.843854 3.614725 2.351663 4.944467 5.068245 30 C 6.924235 2.342224 3.608283 4.796062 4.646157 31 C 5.600345 1.354548 4.065421 3.685217 3.637097 32 H 8.071094 6.887245 6.619750 4.774905 3.125457 33 H 6.764400 3.341524 4.900943 4.262405 2.133118 34 H 4.125920 4.781533 5.735889 0.974338 3.240827 35 H 2.849037 2.275651 6.231014 3.357540 4.114448 36 H 2.453816 7.229878 10.617887 6.047297 6.865782 37 H 4.432291 8.684389 11.342528 6.555053 7.252220 38 H 6.777204 10.756614 12.648883 7.951233 8.742003 39 H 7.114941 9.724589 9.752540 5.779565 7.445544 40 H 4.914978 7.361349 7.988372 3.627049 5.631591 41 H 6.571570 4.511156 2.587006 2.248036 3.719232 42 H 8.878021 4.500827 2.596711 5.987916 6.030121 43 H 7.363720 2.555128 4.506594 5.765478 5.379498 44 H 4.130276 2.333372 6.147279 3.360635 2.075298 45 H 3.542415 3.868252 6.737199 2.708938 2.046085 46 H 4.208180 4.652071 5.516934 2.616593 5.170743 47 H 3.467161 4.384266 6.609469 3.938762 5.954786 48 H 4.613269 3.474277 4.914493 3.348707 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.474912 6.433490 0.000000 9 N 9.131042 11.230568 7.624191 0.000000 10 C 1.320068 1.359436 5.761547 9.920797 0.000000 11 C 2.203360 1.321599 5.650832 11.285684 2.088318 12 C 2.438500 3.602095 3.345665 9.962220 3.475263 13 C 3.300264 4.376345 2.955453 9.966899 4.273125 14 C 4.630822 5.868314 2.474250 10.036406 5.727119 15 C 5.748502 6.879060 3.182198 10.375076 6.761516 16 C 4.758316 6.437564 1.302997 8.884975 6.017182 17 C 6.085860 8.072780 2.305157 7.760249 7.403910 18 C 5.283079 7.386438 1.379655 6.861992 6.590338 19 C 8.208966 10.364206 6.481945 1.159880 9.083736 20 C 5.648030 7.875361 2.463315 5.387409 6.879365 21 C 6.533202 8.783922 3.726329 4.831215 7.726606 22 C 7.240569 9.496057 4.871021 3.508730 8.328495 23 C 7.164376 9.380441 5.079470 2.595292 8.158197 24 C 6.364703 8.532704 4.247539 3.509190 7.356332 25 C 5.555481 7.741220 2.868493 4.831939 6.676532 26 C 3.991753 4.275328 4.420365 11.307532 4.588531 27 C 4.331389 4.332029 5.187042 11.480844 4.663779 28 C 5.392787 4.860946 6.538097 12.795220 5.473971 29 C 6.086641 5.317330 7.208599 13.880505 6.151020 30 C 5.850793 5.267335 6.681802 13.746670 6.093916 31 C 4.871841 4.764840 5.351186 12.525495 5.361315 32 H 2.099332 2.151399 6.395874 9.642003 1.080850 33 H 3.231524 2.148818 6.124496 12.221608 3.147895 34 H 3.268748 5.018965 1.924998 8.128760 4.392284 35 H 5.106485 6.100391 3.316501 10.930589 6.141487 36 H 6.957733 8.970584 3.347955 7.718739 8.264909 37 H 6.898694 9.103273 4.065829 5.634884 8.117100 38 H 8.059062 10.298224 5.827810 3.491474 9.116997 39 H 6.625567 8.681173 4.887638 3.492237 7.495348 40 H 5.167486 7.238790 2.525562 5.645421 6.259127 41 H 4.124578 4.412968 4.937187 10.679672 4.471869 42 H 7.022571 6.023935 8.283291 14.882930 6.958496 43 H 6.649919 5.944113 7.440699 14.656576 6.867195 44 H 3.262951 3.968439 4.036671 10.874874 4.124988 45 H 2.523216 4.196265 2.737810 9.113290 3.756660 46 H 5.645674 6.911309 3.002047 9.651303 6.644052 47 H 6.656632 7.875634 3.486546 10.576476 7.732701 48 H 6.074323 6.860944 4.184702 11.331261 6.938549 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346460 1.553549 0.000000 14 C 4.760467 2.549197 1.563818 0.000000 15 C 5.839379 3.921310 2.560317 1.535516 0.000000 16 C 5.443266 2.968101 2.521188 1.506489 2.487505 17 C 7.221037 4.774972 4.810117 3.917139 4.683910 18 C 6.669066 4.355386 4.256054 3.668837 4.359584 19 C 10.331688 8.891793 8.888464 8.909170 9.276999 20 C 7.373576 5.318881 5.260971 4.931320 5.495016 21 C 8.341985 6.338705 6.491633 6.137461 6.787028 22 C 9.213050 7.410258 7.553633 7.333918 7.902479 23 C 9.216859 7.603628 7.587284 7.527947 7.942451 24 C 8.350090 6.780036 6.569392 6.589092 6.879180 25 C 7.385765 5.594905 5.321904 5.229742 5.568082 26 C 3.218348 2.512439 1.526214 2.538109 3.003429 27 C 3.606807 3.567888 2.533197 3.629260 3.682262 28 C 4.238034 4.702640 3.806463 4.778934 4.684811 29 C 4.539299 5.064506 4.351073 5.133820 5.125913 30 C 4.231254 4.383464 3.849074 4.427617 4.658532 31 C 3.574324 3.107886 2.562982 3.125102 3.624812 32 H 3.131994 4.461949 5.200808 6.636767 7.616065 33 H 1.080474 2.854691 3.539686 4.812778 5.838511 34 H 4.377350 2.655991 1.924544 2.487255 3.074910 35 H 4.871923 2.749838 2.166452 1.092095 2.154443 36 H 8.144884 5.732935 5.869129 4.953804 5.683831 37 H 8.579819 6.488032 6.780925 6.303439 7.066999 38 H 10.040546 8.262494 8.509970 8.263263 8.882853 39 H 8.603978 7.243310 6.914101 7.064317 7.216225 40 H 6.853644 5.129618 4.619138 4.608367 4.789434 41 H 3.914848 3.808132 2.725535 3.871172 3.833141 42 H 5.362756 6.109093 5.433929 6.185451 6.093734 43 H 4.885521 5.066533 4.698364 5.102207 5.371526 44 H 2.733061 1.090353 2.190394 2.807518 4.226515 45 H 3.308899 1.090306 2.180506 2.762172 4.198937 46 H 6.024475 4.220783 2.782030 2.169590 1.092042 47 H 6.795259 4.715251 3.510881 2.171450 1.092339 48 H 5.800452 4.242320 2.824929 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226552 1.365996 0.000000 19 C 7.734823 6.613606 5.702116 0.000000 20 C 3.596576 2.537498 1.474667 4.227530 0.000000 21 C 4.716913 3.034750 2.503540 3.719560 1.400270 22 C 5.972901 4.411610 3.775451 2.453546 2.420887 23 C 6.316404 5.202671 4.266711 1.435412 2.792118 24 C 5.538521 4.939369 3.764811 2.453734 2.421042 25 C 4.155919 3.756642 2.486862 3.720029 1.399886 26 C 3.866643 6.243109 5.748403 10.258323 6.749341 27 C 4.882131 7.240722 6.554634 10.497515 7.363608 28 C 6.137802 8.534623 7.908678 11.833280 8.745114 29 C 6.585766 8.991472 8.551202 12.879034 9.538986 30 C 5.874266 8.214337 7.955345 12.693639 9.079815 31 C 4.527892 6.848524 6.598272 11.451036 7.747295 32 H 6.813588 8.023838 7.121804 8.900200 7.202399 33 H 5.697552 7.608581 7.193654 11.236364 8.050492 34 H 2.451990 4.194218 3.174479 7.071594 3.771548 35 H 2.120066 4.267413 4.329154 9.789929 5.699096 36 H 3.489655 1.079782 2.208824 6.611445 2.940122 37 H 4.822873 2.753560 2.729247 4.584715 2.161172 38 H 6.859452 5.077059 4.648567 2.675477 3.403658 39 H 6.179957 5.875689 4.633377 2.675764 3.404002 40 H 3.778787 4.023058 2.686560 4.593505 2.150981 41 H 4.904000 7.143172 6.283049 9.739442 6.904944 42 H 7.650938 10.059273 9.629030 13.897640 10.610866 43 H 6.517926 8.773561 8.655003 13.585543 9.854559 44 H 3.355913 5.095301 4.950996 9.787796 6.059346 45 H 2.579890 3.931273 3.509399 8.029914 4.423644 46 H 2.771795 4.805584 4.202197 8.590298 5.102658 47 H 2.697370 4.500995 4.416692 9.468555 5.611708 48 H 3.440358 5.716438 5.412405 10.249485 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399712 0.000000 24 C 2.789326 2.426807 1.399166 0.000000 25 C 2.414453 2.789206 2.407535 1.386116 0.000000 26 C 8.005664 9.042157 8.997677 7.904388 6.702289 27 C 8.678468 9.580626 9.336988 8.131186 7.056132 28 C 10.061667 10.963906 10.697444 9.471473 8.420859 29 C 10.818111 11.820040 11.680427 10.509894 9.377769 30 C 10.293773 11.396272 11.419264 10.342829 9.121043 31 C 8.937335 10.064292 10.147507 9.121734 7.867520 32 H 7.960948 8.394888 8.119151 7.370105 6.881493 33 H 9.047354 10.006028 10.068883 9.184547 8.136877 34 H 5.091028 5.977813 5.817847 4.708855 3.526293 35 H 6.793399 8.061468 8.385647 7.534653 6.162427 36 H 2.942674 4.262034 5.272444 5.281611 4.281382 37 H 1.084388 2.133379 3.385674 3.873480 3.402038 38 H 2.146807 1.083858 2.157661 3.408603 3.873039 39 H 3.873301 3.408710 2.157097 1.083981 2.147623 40 H 3.395754 3.872757 3.390710 2.142403 1.083568 41 H 8.238477 9.025701 8.650133 7.391592 6.418387 42 H 11.896099 12.886875 12.719239 11.529052 10.418865 43 H 11.021543 12.176217 12.282543 11.252424 9.997890 44 H 6.996622 8.148999 8.469379 7.717591 6.493421 45 H 5.341895 6.429259 6.724733 6.024471 4.851828 46 H 6.461406 7.448573 7.318925 6.159292 4.927801 47 H 6.817039 7.974661 8.117549 7.145101 5.828699 48 H 7.844017 8.946148 8.937918 7.824535 6.542469 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405785 1.385299 0.000000 29 C 2.825259 2.428924 1.384937 0.000000 30 C 2.443034 2.785955 2.380685 1.390396 0.000000 31 C 1.394888 2.378955 2.720463 2.394091 1.384318 32 H 5.558385 5.490992 6.267664 7.034762 7.088524 33 H 3.050963 3.546299 3.921036 3.901314 3.445850 34 H 3.196732 3.609205 4.993527 5.877009 5.634881 35 H 2.758598 4.040300 4.998839 5.055958 4.099700 36 H 7.296769 8.315922 9.604799 10.031301 9.209695 37 H 8.304462 9.117996 10.486846 11.128934 10.480262 38 H 10.013476 10.596765 11.980935 12.806954 12.337468 39 H 8.131368 8.173707 9.460899 10.592100 10.566672 40 H 5.897908 6.136954 7.479923 8.485698 8.319977 41 H 2.146073 1.081635 2.145964 3.402896 3.867484 42 H 3.908239 3.404930 2.147750 1.083161 2.162192 43 H 3.410145 3.868846 3.377207 2.162172 1.083382 44 H 2.753127 3.993513 4.929155 4.988481 4.059687 45 H 3.461371 4.469051 5.689998 6.121748 5.431173 46 H 3.332405 3.678403 4.770497 5.475874 5.248010 47 H 4.010063 4.742935 5.666555 5.989665 5.425130 48 H 2.668691 3.205916 3.956551 4.270629 3.875151 31 32 33 34 35 31 C 0.000000 32 H 6.397966 0.000000 33 H 2.983395 4.162806 0.000000 34 H 4.434698 5.028129 4.942246 0.000000 35 H 2.824048 7.125564 4.716786 3.490238 0.000000 36 H 7.846214 8.838131 8.537183 5.234490 5.212473 37 H 9.101627 8.418605 9.218573 5.621491 6.806349 38 H 10.990834 9.141444 10.837542 6.998526 8.928204 39 H 9.422085 7.417953 9.465151 4.995641 8.072105 40 H 7.124494 6.528284 7.565079 2.751878 5.623881 41 H 3.367036 5.153631 4.130032 3.169749 4.522765 42 H 3.386795 7.792898 4.663287 6.930445 6.063215 43 H 2.135622 7.880948 3.960679 6.556440 4.572413 44 H 2.822179 5.161147 2.695154 3.633993 2.562063 45 H 4.114049 4.606086 3.796249 2.540232 3.070558 46 H 4.258786 7.390759 6.181428 2.647075 3.061419 47 H 4.432372 8.587010 6.757998 3.887986 2.512288 48 H 3.076389 7.833027 5.641074 3.742192 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726894 2.457294 0.000000 39 H 6.291954 4.957421 4.303630 0.000000 40 H 4.747572 4.298180 4.956599 2.472034 0.000000 41 H 8.218905 8.789502 10.064150 7.331634 5.454518 42 H 11.095223 12.212001 13.878300 11.570473 9.507082 43 H 9.719891 11.124356 13.085661 11.528641 9.238319 44 H 5.985340 6.999986 8.945131 8.242347 6.076037 45 H 4.836740 5.447647 7.241207 6.599005 4.561682 46 H 5.816440 6.898897 8.475485 6.380534 4.040485 47 H 5.392968 7.007421 8.908441 7.556095 5.157896 48 H 6.714262 8.125765 9.936627 8.085517 5.700047 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950459 2.518387 0.000000 44 H 4.476361 5.985448 4.539444 0.000000 45 H 4.538413 7.176919 6.087823 1.771900 0.000000 46 H 3.518064 6.435699 6.082399 4.762051 4.411717 47 H 4.911856 6.909060 6.005492 4.906292 4.853274 48 H 3.564007 5.171815 4.573259 4.423880 4.756472 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729699 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4678225256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4253657672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000036 -0.000004 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3661 3511. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3661 3511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001417 0.000001525 0.000000865 2 9 0.000000471 0.000001716 0.000000828 3 9 -0.000001745 -0.000000750 -0.000001010 4 8 -0.000000103 0.000000568 -0.000005775 5 7 0.000001055 -0.000001467 -0.000002555 6 7 0.000000653 0.000002583 -0.000000032 7 7 0.000001854 -0.000001524 0.000000538 8 7 -0.000003889 -0.000000534 0.000000969 9 7 0.000000814 -0.000003279 -0.000002998 10 6 0.000005843 -0.000004719 -0.000000147 11 6 -0.000001113 0.000000107 0.000000143 12 6 0.000003414 0.000000919 0.000000026 13 6 0.000000571 -0.000000002 0.000004175 14 6 -0.000000988 -0.000000200 0.000000453 15 6 -0.000001936 0.000000069 -0.000000378 16 6 0.000002366 0.000003922 0.000001394 17 6 0.000001314 0.000002581 0.000000350 18 6 0.000001862 -0.000000904 0.000001337 19 6 -0.000004371 -0.000000663 -0.000001503 20 6 -0.000001674 0.000000031 0.000000093 21 6 0.000001012 0.000000285 0.000000116 22 6 0.000002233 -0.000001853 -0.000001036 23 6 0.000002135 -0.000002853 -0.000000372 24 6 -0.000001749 -0.000000158 -0.000001540 25 6 0.000001877 -0.000002783 -0.000000211 26 6 0.000000057 0.000000112 0.000000719 27 6 0.000000918 0.000000463 -0.000001757 28 6 -0.000001465 -0.000000156 0.000001119 29 6 -0.000001901 0.000000049 0.000001166 30 6 0.000000286 0.000001485 -0.000001318 31 6 -0.000000493 0.000001881 0.000002331 32 1 0.000002548 -0.000002552 -0.000000715 33 1 0.000001312 -0.000000120 0.000000152 34 1 -0.000001728 -0.000000542 0.000001039 35 1 -0.000000054 0.000002078 0.000001186 36 1 -0.000000167 0.000000982 0.000001483 37 1 0.000000475 -0.000000016 0.000000829 38 1 0.000000453 -0.000001030 -0.000000562 39 1 -0.000001253 -0.000002386 -0.000002001 40 1 -0.000000695 -0.000001076 -0.000000887 41 1 -0.000001471 -0.000000542 -0.000000215 42 1 -0.000000637 0.000000898 0.000000058 43 1 -0.000000231 0.000002076 0.000001325 44 1 0.000001354 0.000000747 0.000001257 45 1 0.000000003 0.000000340 0.000000230 46 1 -0.000002052 0.000001263 0.000000263 47 1 -0.000001838 0.000001894 0.000000587 48 1 -0.000001911 0.000001534 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003557 RMS 0.000000728 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= 2.44D-10 DEPred=-9.88D-12 R=-2.47D+01 Trust test=-2.47D+01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00191 0.00328 0.00420 0.00557 Eigenvalues --- 0.00704 0.00859 0.00912 0.01242 0.01384 Eigenvalues --- 0.01571 0.01713 0.01732 0.01872 0.01894 Eigenvalues --- 0.01987 0.02042 0.02097 0.02104 0.02132 Eigenvalues --- 0.02158 0.02181 0.02221 0.02232 0.02271 Eigenvalues --- 0.02313 0.02400 0.02470 0.02582 0.02843 Eigenvalues --- 0.02856 0.03125 0.03772 0.04181 0.04407 Eigenvalues --- 0.04791 0.04857 0.05189 0.05277 0.05402 Eigenvalues --- 0.05563 0.05845 0.06118 0.06674 0.06813 Eigenvalues --- 0.07551 0.08411 0.08538 0.09065 0.10976 Eigenvalues --- 0.11740 0.12032 0.13444 0.13609 0.14134 Eigenvalues --- 0.14194 0.14434 0.15014 0.15441 0.15674 Eigenvalues --- 0.15764 0.15838 0.15914 0.16053 0.16640 Eigenvalues --- 0.17228 0.18100 0.19410 0.20054 0.20577 Eigenvalues --- 0.21350 0.21847 0.21900 0.22169 0.22482 Eigenvalues --- 0.22597 0.22860 0.23520 0.23953 0.24407 Eigenvalues --- 0.24817 0.25043 0.25541 0.26593 0.26946 Eigenvalues --- 0.27873 0.28265 0.28749 0.29704 0.30485 Eigenvalues --- 0.31047 0.31669 0.33208 0.33641 0.34139 Eigenvalues --- 0.34269 0.34696 0.34822 0.34962 0.35123 Eigenvalues --- 0.35381 0.35503 0.35540 0.35569 0.35747 Eigenvalues --- 0.35925 0.36035 0.36161 0.36288 0.36594 Eigenvalues --- 0.37240 0.37636 0.38284 0.38835 0.40396 Eigenvalues --- 0.41510 0.42052 0.42969 0.43860 0.44211 Eigenvalues --- 0.45423 0.45637 0.46247 0.46452 0.47141 Eigenvalues --- 0.48017 0.48426 0.49134 0.49320 0.50695 Eigenvalues --- 0.51858 0.52228 0.52859 0.54094 0.60253 Eigenvalues --- 0.60495 0.63241 1.27720 Eigenvalue 1 is 6.55D-06 Eigenvector: D16 D15 D31 D19 D34 1 0.26635 0.24731 0.23957 0.21928 0.21244 D30 D14 D32 D75 D73 1 0.21067 0.20964 0.20912 0.20841 0.20199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-2.74521439D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01283 0.23639 0.12736 0.10793 0.51550 Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73586 0.00000 0.00000 0.00000 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71254 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 -0.00001 0.00000 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 -0.00001 0.00000 -0.00001 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78843 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95760 0.00000 0.00001 0.00000 0.00000 1.95761 A9 2.00887 0.00000 -0.00001 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15150 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86045 0.00000 0.00001 0.00000 0.00001 1.86047 A18 1.93143 0.00000 -0.00001 0.00000 -0.00001 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89704 0.00000 -0.00001 0.00000 -0.00001 1.89702 A21 1.91343 0.00000 0.00001 0.00000 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 -0.00001 0.00000 -0.00001 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15174 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 -0.00001 0.00000 -0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10126 0.00000 0.00001 0.00000 0.00001 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07606 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 -0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00003 0.00000 0.00003 3.14157 A85 3.14182 0.00000 0.00000 -0.00001 -0.00001 3.14181 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D2 3.12759 0.00000 -0.00001 0.00000 -0.00001 3.12757 D3 0.00806 0.00000 -0.00001 0.00000 -0.00001 0.00806 D4 -3.11317 0.00000 0.00001 0.00000 0.00001 -3.11316 D5 1.26609 0.00000 -0.00001 0.00000 -0.00001 1.26608 D6 -0.84721 0.00000 -0.00002 0.00000 -0.00002 -0.84723 D7 -2.94834 0.00000 -0.00001 0.00000 -0.00001 -2.94835 D8 0.00505 0.00000 -0.00002 0.00000 -0.00002 0.00503 D9 3.08679 0.00000 -0.00002 0.00000 -0.00002 3.08676 D10 -0.00602 0.00000 0.00001 0.00000 0.00001 -0.00601 D11 -3.13995 0.00000 0.00001 0.00001 0.00001 -3.13994 D12 -3.08143 0.00000 0.00002 0.00000 0.00002 -3.08142 D13 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0.00001 0.00001 2.04360 D51 -1.06621 0.00000 -0.00001 0.00001 0.00000 -1.06621 D52 -2.13093 0.00000 0.00000 0.00001 0.00001 -2.13093 D53 1.04245 0.00000 -0.00001 0.00000 0.00000 1.04245 D54 1.00724 0.00000 -0.00001 0.00000 -0.00001 1.00723 D55 3.10365 0.00000 -0.00001 0.00000 -0.00001 3.10364 D56 -1.08913 0.00000 0.00000 0.00000 0.00000 -1.08913 D57 -1.13136 0.00000 0.00000 0.00000 -0.00001 -1.13136 D58 0.96505 0.00000 0.00000 0.00000 0.00000 0.96505 D59 3.05546 0.00000 0.00000 0.00000 0.00000 3.05546 D60 3.08521 0.00000 -0.00001 0.00000 -0.00001 3.08520 D61 -1.10156 0.00000 -0.00001 0.00000 -0.00001 -1.10157 D62 0.98884 0.00000 -0.00001 0.00000 0.00000 0.98884 D63 2.36970 0.00000 -0.00001 0.00000 -0.00001 2.36969 D64 -0.78753 0.00000 -0.00003 0.00000 -0.00004 -0.78756 D65 -1.76449 0.00000 -0.00001 0.00000 -0.00001 -1.76450 D66 1.36147 0.00000 -0.00004 0.00000 -0.00004 1.36143 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84756 0.00000 -0.00003 0.00000 -0.00003 -2.84760 D69 -0.01466 0.00000 0.00001 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00000 0.00000 -0.00001 3.13761 D71 3.10452 0.00000 -0.00001 -0.00001 -0.00002 3.10450 D72 -0.02639 0.00000 -0.00002 -0.00001 -0.00003 -0.02641 D73 2.83189 0.00000 0.00001 -0.00001 0.00000 2.83189 D74 -0.30746 0.00000 0.00001 -0.00001 0.00000 -0.30745 D75 -0.32087 0.00000 0.00001 -0.00001 0.00001 -0.32086 D76 2.82296 0.00000 0.00002 -0.00001 0.00001 2.82298 D77 3.13268 0.00000 0.00001 0.00000 0.00001 3.13268 D78 -0.02740 0.00000 0.00002 0.00000 0.00002 -0.02738 D79 -0.01114 0.00000 0.00000 0.00000 0.00000 -0.01114 D80 3.11196 0.00000 0.00001 0.00000 0.00001 3.11198 D81 -3.13631 0.00000 -0.00001 0.00000 -0.00001 -3.13633 D82 -0.00130 0.00000 -0.00001 0.00000 -0.00001 -0.00131 D83 0.00748 0.00000 0.00000 0.00000 -0.00001 0.00747 D84 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00001 0.00000 0.00001 3.13922 D87 -3.11609 0.00000 -0.00001 0.00000 -0.00001 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D91 0.00593 0.00000 0.00000 0.00000 -0.00001 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 -0.00001 -3.13163 D93 -3.14150 0.00000 -0.00001 0.00000 0.00000 -3.14150 D94 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14084 0.00000 0.00001 0.00000 0.00001 3.14085 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00338 0.00000 -0.00001 0.00000 -0.00001 0.00337 D101 -3.10970 0.00000 -0.00002 0.00000 -0.00002 -3.10973 D102 0.02732 0.00000 -0.00001 0.00000 -0.00001 0.02731 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00001 0.00000 0.00001 -0.02203 D106 3.10881 0.00000 0.00002 0.00000 0.00002 3.10883 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 -0.00001 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 -0.00001 3.14027 D117 0.00071 0.00000 -0.00001 0.00000 0.00000 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00001 0.00000 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.282030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927902 6.677682 2 9 0 -2.006170 10.812528 2.835534 3 9 0 2.413170 9.468300 0.000843 4 8 0 1.073033 8.393382 4.472322 5 7 0 1.116863 11.170572 5.083989 6 7 0 2.152645 10.907532 5.912773 7 7 0 2.697537 12.553309 4.461008 8 7 0 -0.511494 7.358092 6.486376 9 7 0 3.790015 4.281204 11.977993 10 6 0 3.071310 11.761261 5.500730 11 6 0 1.461839 12.147084 4.227218 12 6 0 -0.104894 10.396309 5.145684 13 6 0 -0.064353 9.169077 4.193963 14 6 0 -1.365210 8.319711 4.372525 15 6 0 -1.374015 7.104571 3.433816 16 6 0 -1.499543 7.859480 5.800689 17 6 0 -2.209291 7.235588 8.040793 18 6 0 -0.891023 7.006883 7.765461 19 6 0 2.997885 4.743547 11.267999 20 6 0 0.109587 6.428523 8.681387 21 6 0 -0.108405 6.397945 10.064247 22 6 0 0.832846 5.842985 10.916276 23 6 0 2.017455 5.315499 10.389351 24 6 0 2.251140 5.348217 9.010224 25 6 0 1.300409 5.902011 8.167174 26 6 0 0.063034 9.652208 2.751850 27 6 0 1.188624 9.324925 1.997863 28 6 0 1.314192 9.798899 0.702244 29 6 0 0.354153 10.599529 0.106115 30 6 0 -0.774453 10.932166 0.846922 31 6 0 -0.898434 10.457623 2.141441 32 1 0 4.042949 11.818901 5.970658 33 1 0 0.791058 12.526722 3.470017 34 1 0 0.903506 7.945440 5.320818 35 1 0 -2.219672 8.957452 4.136193 36 1 0 -2.757838 7.021998 8.946005 37 1 0 -1.011527 6.825042 10.485980 38 1 0 0.658271 5.824799 11.985829 39 1 0 3.169736 4.939606 8.604965 40 1 0 1.475120 5.923604 7.098000 41 1 0 1.961686 8.704683 2.431004 42 1 0 0.486812 10.952852 -0.909170 43 1 0 -1.557577 11.555495 0.432321 44 1 0 -0.946565 11.044988 4.901397 45 1 0 -0.209756 10.061715 6.178069 46 1 0 -0.495102 6.482281 3.614981 47 1 0 -2.270846 6.503545 3.600144 48 1 0 -1.365168 7.427023 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904773 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648880 4.244152 4.790151 0.000000 5 N 5.472195 3.864851 5.515117 2.844090 0.000000 6 N 5.994990 5.174375 6.090171 3.092154 1.352375 7 N 7.660881 5.272318 5.430582 4.465886 2.190570 8 N 2.553166 5.243646 7.420834 2.763867 4.376442 9 N 9.348777 12.642725 13.124549 8.979259 10.106257 10 C 7.270110 5.812414 5.994963 4.048870 2.083855 11 C 6.606888 3.967985 5.093443 3.781736 1.344113 12 C 4.096416 3.020741 5.802692 2.419224 1.447750 13 C 4.035562 2.883906 4.879541 1.404576 2.488654 14 C 2.848971 2.997884 5.891266 2.441396 3.846333 15 C 3.717705 3.808740 5.631633 2.954246 5.045781 16 C 1.733180 4.215365 7.178847 2.944105 4.280487 17 C 1.717968 6.319057 9.539023 4.984790 5.940547 18 C 2.539572 6.326979 8.790083 4.077335 5.343988 19 C 8.191497 11.531676 12.231680 7.950319 9.115201 20 C 3.986025 7.607228 9.481487 4.743957 6.036797 21 C 4.704242 8.680111 10.819313 6.053692 7.005870 22 C 6.078560 9.902260 11.609782 6.934462 7.904393 23 C 6.760532 10.171874 11.194796 6.736210 7.952347 24 C 6.292494 9.279557 9.908092 5.590485 7.113489 25 C 4.975472 7.966996 8.980291 4.462125 6.107165 26 C 5.265370 2.373805 3.622844 2.358975 2.975711 27 C 6.429426 3.622342 2.346947 2.646522 3.596628 28 C 7.599837 4.074699 1.344995 4.030772 4.595662 29 C 7.843841 3.614723 2.351661 4.944455 5.068238 30 C 6.924223 2.342225 3.608281 4.796056 4.646143 31 C 5.600335 1.354548 4.065421 3.685211 3.637073 32 H 8.071116 6.887207 6.619683 4.774892 3.125459 33 H 6.764362 3.341483 4.901057 4.262467 2.133118 34 H 4.125938 4.781532 5.735881 0.974340 3.240847 35 H 2.849038 2.275655 6.230996 3.357538 4.114448 36 H 2.453815 7.229867 10.617893 6.047322 6.865795 37 H 4.432298 8.684392 11.342551 6.555087 7.252254 38 H 6.777205 10.756606 12.648900 7.951253 8.742025 39 H 7.114942 9.724584 9.752558 5.779573 7.445570 40 H 4.914985 7.361357 7.988395 3.627074 5.631632 41 H 6.571574 4.511156 2.587012 2.248020 3.719229 42 H 8.878008 4.500828 2.596704 5.987904 6.030117 43 H 7.363703 2.555126 4.506593 5.765473 5.379480 44 H 4.130242 2.333364 6.147291 3.360639 2.075293 45 H 3.542409 3.868250 6.737211 2.708959 2.046092 46 H 4.208200 4.652086 5.516915 2.616560 5.170734 47 H 3.467189 4.384292 6.609443 3.938744 5.954789 48 H 4.613285 3.474306 4.914463 3.348681 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474951 6.433528 0.000000 9 N 9.131051 11.230596 7.624177 0.000000 10 C 1.320067 1.359437 5.761586 9.920822 0.000000 11 C 2.203360 1.321600 5.650866 11.285698 2.088322 12 C 2.438495 3.602090 3.345675 9.962192 3.475259 13 C 3.300244 4.376343 2.955462 9.966873 4.273107 14 C 4.630819 5.868313 2.474249 10.036385 5.727113 15 C 5.748484 6.879056 3.182191 10.375045 6.761495 16 C 4.758326 6.437566 1.302996 8.884963 6.017189 17 C 6.085896 8.072793 2.305155 7.760257 7.403944 18 C 5.283127 7.386475 1.379655 6.861987 6.590387 19 C 8.208995 10.364253 6.481937 1.159880 9.083782 20 C 5.648083 7.875411 2.463314 5.387405 6.879424 21 C 6.533258 8.783969 3.726328 4.831221 7.726670 22 C 7.240619 9.496106 4.871018 3.508739 8.328557 23 C 7.164416 9.380494 5.079467 2.595287 8.158251 24 C 6.364738 8.532760 4.247535 3.509174 7.356382 25 C 5.555527 7.741279 2.868492 4.831924 6.676588 26 C 3.991710 4.275303 4.420377 11.307510 4.588483 27 C 4.331339 4.332017 5.187058 11.480824 4.663724 28 C 5.392743 4.860939 6.538107 12.795201 5.473920 29 C 6.086601 5.317311 7.208605 13.880485 6.150970 30 C 5.850756 5.267299 6.681810 13.746650 6.093867 31 C 4.871801 4.764798 5.351194 12.525472 5.361265 32 H 2.099332 2.151402 6.395915 9.642039 1.080850 33 H 3.231524 2.148820 6.124524 12.221618 3.147900 34 H 3.268754 5.018992 1.925026 8.128747 4.392292 35 H 5.106486 6.100380 3.316501 10.930574 6.141481 36 H 6.957781 8.970603 3.347954 7.718761 8.264956 37 H 6.898763 9.103323 4.065834 5.634893 8.117175 38 H 8.059115 10.298271 5.827806 3.491499 9.117063 39 H 6.625596 8.681235 4.887632 3.492213 7.495394 40 H 5.167529 7.238856 2.525564 5.645400 6.259180 41 H 4.124527 4.412971 4.937202 10.679651 4.471817 42 H 7.022532 6.023917 8.283297 14.882909 6.958446 43 H 6.649884 5.944068 7.440703 14.656554 6.867147 44 H 3.262955 3.968432 4.036663 10.874841 4.124993 45 H 2.523237 4.196271 2.737824 9.113264 3.756679 46 H 5.645641 6.911302 3.002036 9.651265 6.644018 47 H 6.656623 7.875631 3.486532 10.576445 7.732686 48 H 6.074296 6.860932 4.184698 11.331229 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760473 2.549202 1.563821 0.000000 15 C 5.839391 3.921313 2.560317 1.535518 0.000000 16 C 5.443266 2.968093 2.521186 1.506489 2.487515 17 C 7.221035 4.774966 4.810119 3.917141 4.683919 18 C 6.669092 4.355392 4.256062 3.668840 4.359584 19 C 10.331718 8.891777 8.888453 8.909159 9.276981 20 C 7.373612 5.318884 5.260976 4.931320 5.495009 21 C 8.342012 6.338705 6.491636 6.137462 6.787025 22 C 9.213078 7.410253 7.553631 7.333915 7.902471 23 C 9.216894 7.603620 7.587280 7.527942 7.942438 24 C 8.350134 6.780029 6.569387 6.589083 6.879161 25 C 7.385814 5.594908 5.321907 5.229738 5.568067 26 C 3.218349 2.512434 1.526216 2.538113 3.003438 27 C 3.606834 3.567888 2.533199 3.629261 3.682261 28 C 4.238067 4.702644 3.806464 4.778928 4.684799 29 C 4.539315 5.064511 4.351074 5.133813 5.125904 30 C 4.231244 4.383469 3.849079 4.427616 4.658538 31 C 3.574301 3.107883 2.562985 3.125105 3.624827 32 H 3.131999 4.461945 5.200783 6.636757 7.616034 33 H 1.080474 2.854689 3.539718 4.812791 5.838542 34 H 4.377386 2.655994 1.924537 2.487250 3.074889 35 H 4.871915 2.749848 2.166454 1.092095 2.154446 36 H 8.144884 5.732934 5.869132 4.953806 5.683838 37 H 8.579847 6.488042 6.780937 6.303448 7.067004 38 H 10.040570 8.262488 8.509967 8.263259 8.882844 39 H 8.604029 7.243303 6.914094 7.064304 7.216199 40 H 6.853705 5.129627 4.619146 4.608364 4.789416 41 H 3.914888 3.808127 2.725531 3.871168 3.833131 42 H 5.362774 6.109100 5.433930 6.185443 6.093723 43 H 4.885498 5.066536 4.698368 5.102207 5.371535 44 H 2.733046 1.090353 2.190388 2.807508 4.226510 45 H 3.308899 1.090307 2.180509 2.762181 4.198943 46 H 6.024487 4.220773 2.782021 2.169587 1.092042 47 H 6.795270 4.715257 3.510882 2.171453 1.092338 48 H 5.800462 4.242325 2.824930 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734816 6.613608 5.702111 0.000000 20 C 3.596576 2.537501 1.474666 4.227526 0.000000 21 C 4.716914 3.034754 2.503540 3.719556 1.400270 22 C 5.972900 4.411615 3.775450 2.453542 2.420886 23 C 6.316402 5.202677 4.266711 1.435408 2.792118 24 C 5.538518 4.939374 3.764810 2.453732 2.421042 25 C 4.155920 3.756647 2.486863 3.720024 1.399889 26 C 3.866644 6.243111 5.748414 10.258319 6.749350 27 C 4.882136 7.240729 6.554650 10.497517 7.363624 28 C 6.137800 8.534624 7.908689 11.833283 8.745126 29 C 6.585760 8.991466 8.551208 12.879033 9.538994 30 C 5.874262 8.214331 7.955351 12.693635 9.079822 31 C 4.527888 6.848519 6.598277 11.451027 7.747299 32 H 6.813598 8.023885 7.121862 8.900260 7.202470 33 H 5.697546 7.608560 7.193668 11.236388 8.050516 34 H 2.452001 4.194242 3.174508 7.071598 3.771574 35 H 2.120064 4.267414 4.329158 9.789921 5.699098 36 H 3.489656 1.079784 2.208826 6.611455 2.940129 37 H 4.822880 2.753566 2.729251 4.584710 2.161175 38 H 6.859449 5.077060 4.648563 2.675478 3.403655 39 H 6.179951 5.875692 4.633375 2.675766 3.404001 40 H 3.778790 4.023064 2.686564 4.593499 2.150985 41 H 4.904003 7.143181 6.283065 9.739445 6.904960 42 H 7.650931 10.059267 9.629035 13.897640 10.610873 43 H 6.517919 8.773550 8.655005 13.585536 9.854561 44 H 3.355886 5.095274 4.950984 9.787771 6.059334 45 H 2.579885 3.931269 3.509407 8.029898 4.423649 46 H 2.771804 4.805594 4.202195 8.590275 5.102647 47 H 2.697382 4.501005 4.416687 9.468533 5.611695 48 H 3.440366 5.716446 5.412407 10.249467 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789327 2.426806 1.399167 0.000000 25 C 2.414456 2.789205 2.407535 1.386114 0.000000 26 C 8.005671 9.042160 8.997679 7.904391 6.702299 27 C 8.678481 9.580635 9.336997 8.131196 7.056148 28 C 10.061678 10.963914 10.697453 9.471482 8.420873 29 C 10.818117 11.820044 11.680432 10.509900 9.377779 30 C 10.293777 11.396274 11.419266 10.342833 9.121052 31 C 8.937336 10.064291 10.147505 9.121734 7.867526 32 H 7.961029 8.394968 8.119219 7.370162 6.881555 33 H 9.047364 10.006041 10.068910 9.184588 8.136923 34 H 5.091053 5.977831 5.817860 4.708864 3.526312 35 H 6.793404 8.061470 8.385645 7.534647 6.162426 36 H 2.942685 4.262047 5.272457 5.281621 4.281392 37 H 1.084389 2.133378 3.385674 3.873482 3.402043 38 H 2.146804 1.083858 2.157663 3.408604 3.873039 39 H 3.873302 3.408711 2.157100 1.083982 2.147619 40 H 3.395757 3.872757 3.390709 2.142400 1.083569 41 H 8.238490 9.025710 8.650143 7.391603 6.418404 42 H 11.896105 12.886879 12.719244 11.529057 10.418874 43 H 11.021543 12.176215 12.282542 11.252424 9.997896 44 H 6.996609 8.148982 8.469362 7.717575 6.493412 45 H 5.341896 6.429254 6.724725 6.024465 4.851832 46 H 6.461399 7.448561 7.318907 6.159269 4.927781 47 H 6.817032 7.974650 8.117531 7.145076 5.828676 48 H 7.844015 8.946141 8.937906 7.824518 6.542456 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443036 2.785958 2.380686 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558328 5.490919 6.267592 7.034695 7.088464 33 H 3.051002 3.546378 3.921129 3.901383 3.445876 34 H 3.196725 3.609197 4.993516 5.876998 5.634876 35 H 2.758594 4.040294 4.998823 5.055940 4.099690 36 H 7.296772 8.315931 9.604801 10.031295 9.209689 37 H 8.304476 9.118015 10.486862 11.128945 10.480272 38 H 10.013477 10.596773 11.980942 12.806956 12.337468 39 H 8.131370 8.173715 9.460907 10.592105 10.566675 40 H 5.897924 6.136975 7.479941 8.485712 8.319991 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993514 4.929162 4.988489 4.059694 45 H 3.461371 4.469054 5.690004 6.121753 5.431178 46 H 3.332409 3.678400 4.770486 5.475866 5.248015 47 H 4.010072 4.742933 5.666540 5.989653 5.425136 48 H 2.668700 3.205909 3.956533 4.270617 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397909 0.000000 33 H 2.983399 4.162812 0.000000 34 H 4.434692 5.028130 4.942292 0.000000 35 H 2.824043 7.125557 4.716776 3.490236 0.000000 36 H 7.846209 8.838194 8.537160 5.234517 5.212475 37 H 9.101635 8.418699 9.218579 5.621524 6.806363 38 H 10.990830 9.141531 10.837548 6.998544 8.928205 39 H 9.422084 7.418004 9.465206 4.995643 8.072095 40 H 7.124505 6.528337 7.565142 2.751897 5.623879 41 H 3.367036 5.153558 4.130120 3.169735 4.522755 42 H 3.386796 7.792828 4.663358 6.930434 6.063197 43 H 2.135623 7.880891 3.960678 6.556435 4.572403 44 H 2.822174 5.161154 2.695128 3.633989 2.562058 45 H 4.114047 4.606107 3.796239 2.540247 3.070572 46 H 4.258796 7.390713 6.181463 2.647039 3.061417 47 H 4.432388 8.586987 6.758021 3.887968 2.512295 48 H 3.076408 7.832981 5.641110 3.742169 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726902 2.457286 0.000000 39 H 6.291962 4.957423 4.303634 0.000000 40 H 4.747580 4.298186 4.956598 2.472027 0.000000 41 H 8.218916 8.789521 10.064159 7.331643 5.454540 42 H 11.095217 12.212013 13.878303 11.570478 9.507095 43 H 9.719879 11.124361 13.085656 11.528642 9.238330 44 H 5.985317 6.999981 8.945113 8.242332 6.076035 45 H 4.836742 5.447659 7.241201 6.598999 4.561693 46 H 5.816450 6.898898 8.475473 6.380503 4.040460 47 H 5.392976 7.007423 8.908430 7.556062 5.157867 48 H 6.714269 8.125772 9.936620 8.085492 5.700031 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476358 5.985460 4.539449 0.000000 45 H 4.538413 7.176927 6.087826 1.771893 0.000000 46 H 3.518051 6.435690 6.082408 4.762035 4.411711 47 H 4.911845 6.909046 6.005502 4.906290 4.853284 48 H 3.563991 5.171800 4.573272 4.423880 4.756480 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729697 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670388116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245820706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000031 0.000002 0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1364 734. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000002020 0.000000808 2 9 0.000000406 0.000001959 0.000001274 3 9 -0.000001248 -0.000000715 -0.000000884 4 8 -0.000000487 -0.000000356 -0.000000307 5 7 0.000001842 -0.000000078 -0.000000432 6 7 0.000001741 -0.000000800 -0.000000485 7 7 0.000002394 -0.000001659 -0.000000089 8 7 -0.000001140 0.000000588 0.000000950 9 7 0.000000144 -0.000003420 -0.000001577 10 6 0.000003044 -0.000001735 -0.000000456 11 6 0.000001076 -0.000000810 0.000000427 12 6 0.000000326 0.000000001 0.000000525 13 6 -0.000000806 0.000001071 0.000000120 14 6 -0.000000430 0.000001472 0.000000356 15 6 -0.000001685 0.000001458 0.000000573 16 6 0.000000270 0.000000853 0.000000526 17 6 0.000000190 0.000001187 0.000001174 18 6 0.000000718 0.000000332 -0.000000365 19 6 -0.000000714 -0.000001876 -0.000002320 20 6 0.000000002 -0.000000643 -0.000000119 21 6 0.000000456 -0.000000235 -0.000000629 22 6 0.000001597 -0.000001558 -0.000000477 23 6 -0.000000320 -0.000001731 -0.000001107 24 6 -0.000000605 -0.000001793 -0.000000469 25 6 -0.000001187 -0.000000798 -0.000000554 26 6 -0.000000389 -0.000000096 0.000000030 27 6 -0.000001030 -0.000000010 -0.000000254 28 6 -0.000001790 0.000000458 0.000000116 29 6 -0.000000447 0.000000439 0.000000167 30 6 -0.000000328 0.000001271 0.000000883 31 6 -0.000000162 0.000001150 0.000000723 32 1 0.000002413 -0.000002416 -0.000001038 33 1 0.000001680 -0.000000140 0.000000077 34 1 -0.000000429 -0.000000375 -0.000000189 35 1 -0.000000174 0.000002140 0.000000984 36 1 0.000000583 0.000001642 0.000001090 37 1 0.000000928 0.000000256 0.000000276 38 1 0.000001077 -0.000001138 -0.000000592 39 1 -0.000001055 -0.000002125 -0.000001486 40 1 -0.000001015 -0.000000883 -0.000000663 41 1 -0.000001054 -0.000000624 -0.000000624 42 1 -0.000001092 0.000000791 0.000000298 43 1 -0.000000101 0.000001908 0.000001126 44 1 0.000001457 0.000000891 0.000000833 45 1 0.000001478 0.000000203 0.000000337 46 1 -0.000002012 0.000000652 0.000000073 47 1 -0.000002072 0.000001787 0.000000705 48 1 -0.000001969 0.000001485 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001063 RMS 0.000000203 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= -2.81D-10 DEPred=-4.28D-10 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00019 0.00211 0.00506 0.00534 0.00753 Eigenvalues --- 0.00938 0.01005 0.01109 0.01523 0.01575 Eigenvalues --- 0.01676 0.01755 0.01826 0.01915 0.01963 Eigenvalues --- 0.02047 0.02076 0.02129 0.02141 0.02173 Eigenvalues --- 0.02197 0.02219 0.02247 0.02280 0.02382 Eigenvalues --- 0.02406 0.02463 0.02598 0.02758 0.02942 Eigenvalues --- 0.03074 0.03321 0.03948 0.04378 0.04665 Eigenvalues --- 0.04748 0.05066 0.05331 0.05360 0.05526 Eigenvalues --- 0.05729 0.05932 0.06297 0.06992 0.07346 Eigenvalues --- 0.07761 0.08515 0.09020 0.09235 0.10302 Eigenvalues --- 0.11643 0.12466 0.13479 0.14007 0.14279 Eigenvalues --- 0.14573 0.14828 0.15175 0.15485 0.15744 Eigenvalues --- 0.15797 0.15877 0.16018 0.16042 0.17086 Eigenvalues --- 0.17556 0.19486 0.19867 0.20388 0.20657 Eigenvalues --- 0.21282 0.21504 0.21891 0.22358 0.22381 Eigenvalues --- 0.22867 0.23058 0.23906 0.23919 0.24568 Eigenvalues --- 0.24811 0.24915 0.25620 0.26863 0.27606 Eigenvalues --- 0.27857 0.28663 0.28839 0.30326 0.31265 Eigenvalues --- 0.31478 0.32090 0.33497 0.33700 0.34363 Eigenvalues --- 0.34493 0.34714 0.34989 0.35165 0.35353 Eigenvalues --- 0.35460 0.35500 0.35548 0.35608 0.35798 Eigenvalues --- 0.36031 0.36169 0.36276 0.36433 0.36999 Eigenvalues --- 0.37687 0.38320 0.38917 0.40036 0.40915 Eigenvalues --- 0.42249 0.42546 0.43723 0.44835 0.44986 Eigenvalues --- 0.45414 0.45893 0.46346 0.47084 0.47265 Eigenvalues --- 0.48405 0.48630 0.50106 0.50687 0.51473 Eigenvalues --- 0.52483 0.53792 0.54134 0.55227 0.60834 Eigenvalues --- 0.62135 0.64891 1.28438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-1.97771206D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14823 0.01501 0.24868 0.54322 0.04487 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 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 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.081744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927896 6.677680 2 9 0 -2.006182 10.812522 2.835525 3 9 0 2.413169 9.468312 0.000843 4 8 0 1.073028 8.393391 4.472319 5 7 0 1.116865 11.170570 5.083992 6 7 0 2.152633 10.907531 5.912795 7 7 0 2.697560 12.553286 4.461021 8 7 0 -0.511491 7.358098 6.486376 9 7 0 3.790009 4.281195 11.977996 10 6 0 3.071313 11.761247 5.500757 11 6 0 1.461862 12.147068 4.227216 12 6 0 -0.104900 10.396316 5.145678 13 6 0 -0.064360 9.169084 4.193960 14 6 0 -1.365213 8.319715 4.372524 15 6 0 -1.374016 7.104574 3.433816 16 6 0 -1.499542 7.859482 5.800688 17 6 0 -2.209288 7.235585 8.040792 18 6 0 -0.891019 7.006885 7.765460 19 6 0 2.997885 4.743544 11.268000 20 6 0 0.109591 6.428525 8.681387 21 6 0 -0.108403 6.397944 10.064246 22 6 0 0.832848 5.842982 10.916276 23 6 0 2.017458 5.315501 10.389352 24 6 0 2.251147 5.348226 9.010227 25 6 0 1.300416 5.902019 8.167176 26 6 0 0.063025 9.652210 2.751844 27 6 0 1.188619 9.324932 1.997861 28 6 0 1.314186 9.798905 0.702241 29 6 0 0.354144 10.599526 0.106107 30 6 0 -0.774466 10.932158 0.846912 31 6 0 -0.898446 10.457619 2.141433 32 1 0 4.042945 11.818885 5.970699 33 1 0 0.791098 12.526700 3.469998 34 1 0 0.903504 7.945451 5.320818 35 1 0 -2.219676 8.957455 4.136194 36 1 0 -2.757833 7.021994 8.946005 37 1 0 -1.011526 6.825038 10.485979 38 1 0 0.658271 5.824792 11.985828 39 1 0 3.169745 4.939620 8.604969 40 1 0 1.475130 5.923617 7.098004 41 1 0 1.961685 8.704698 2.431004 42 1 0 0.486801 10.952846 -0.909178 43 1 0 -1.557593 11.555481 0.432308 44 1 0 -0.946563 11.045002 4.901386 45 1 0 -0.209768 10.061723 6.178063 46 1 0 -0.495101 6.482286 3.614980 47 1 0 -2.270844 6.503545 3.600145 48 1 0 -1.365171 7.427025 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904777 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648879 4.244152 4.790149 0.000000 5 N 5.472197 3.864871 5.515114 2.844079 0.000000 6 N 5.994980 5.174395 6.090190 3.092154 1.352375 7 N 7.660885 5.272351 5.430574 4.465866 2.190570 8 N 2.553166 5.243650 7.420834 2.763867 4.376433 9 N 9.348777 12.642739 13.124559 8.979272 10.106259 10 C 7.270103 5.812443 5.994978 4.048862 2.083856 11 C 6.606898 3.968016 5.093422 3.781714 1.344112 12 C 4.096422 3.020747 5.802688 2.419222 1.447751 13 C 4.035562 2.883906 4.879540 1.404576 2.488653 14 C 2.848971 2.997882 5.891268 2.441394 3.846332 15 C 3.717701 3.808736 5.631636 2.954245 5.045779 16 C 1.733180 4.215368 7.178847 2.944102 4.280484 17 C 1.717968 6.319062 9.539023 4.984788 5.940545 18 C 2.539573 6.326984 8.790083 4.077334 5.343982 19 C 8.191498 11.531688 12.231686 7.950329 9.115199 20 C 3.986025 7.607235 9.481488 4.743960 6.036791 21 C 4.704243 8.680120 10.819315 6.053696 7.005867 22 C 6.078561 9.902271 11.609785 6.934469 7.904391 23 C 6.760533 10.171885 11.194800 6.736218 7.952342 24 C 6.292495 9.279565 9.908096 5.590492 7.113481 25 C 4.975473 7.967003 8.980293 4.462130 6.107155 26 C 5.265370 2.373805 3.622844 2.358975 2.975719 27 C 6.429426 3.622342 2.346947 2.646521 3.596628 28 C 7.599838 4.074698 1.344996 4.030771 4.595665 29 C 7.843843 3.614723 2.351661 4.944455 5.068251 30 C 6.924225 2.342225 3.608281 4.796055 4.646161 31 C 5.600337 1.354548 4.065421 3.685211 3.637091 32 H 8.071104 6.887236 6.619709 4.774888 3.125461 33 H 6.764382 3.341517 4.901009 4.262438 2.133118 34 H 4.125936 4.781532 5.735880 0.974340 3.240833 35 H 2.849038 2.275653 6.231000 3.357536 4.114450 36 H 2.453816 7.229872 10.617893 6.047321 6.865793 37 H 4.432299 8.684401 11.342553 6.555090 7.252252 38 H 6.777207 10.756617 12.648904 7.951260 8.742025 39 H 7.114944 9.724592 9.752561 5.779581 7.445558 40 H 4.914987 7.361362 7.988395 3.627077 5.631616 41 H 6.571574 4.511156 2.587011 2.248019 3.719218 42 H 8.878010 4.500828 2.596705 5.987903 6.030130 43 H 7.363706 2.555127 4.506593 5.765473 5.379502 44 H 4.130262 2.333371 6.147282 3.360638 2.075295 45 H 3.542408 3.868251 6.737209 2.708960 2.046091 46 H 4.208197 4.652082 5.516917 2.616559 5.170728 47 H 3.467184 4.384288 6.609448 3.938742 5.954788 48 H 4.613282 3.474299 4.914469 3.348681 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474933 6.433511 0.000000 9 N 9.131046 11.230577 7.624180 0.000000 10 C 1.320067 1.359437 5.761567 9.920802 0.000000 11 C 2.203360 1.321600 5.650856 11.285691 2.088324 12 C 2.438496 3.602091 3.345677 9.962208 3.475261 13 C 3.300250 4.376340 2.955464 9.966887 4.273110 14 C 4.630817 5.868312 2.474251 10.036392 5.727112 15 C 5.748485 6.879051 3.182192 10.375049 6.761494 16 C 4.758314 6.437560 1.302996 8.884966 6.017178 17 C 6.085878 8.072786 2.305154 7.760255 7.403927 18 C 5.283107 7.386460 1.379655 6.861987 6.590364 19 C 8.208983 10.364229 6.481940 1.159880 9.083756 20 C 5.648063 7.875391 2.463315 5.387406 6.879398 21 C 6.533239 8.783952 3.726329 4.831220 7.726645 22 C 7.240602 9.496087 4.871020 3.508736 8.328531 23 C 7.164401 9.380469 5.079470 2.595287 8.158223 24 C 6.364720 8.532729 4.247538 3.509174 7.356350 25 C 5.555507 7.741250 2.868495 4.831924 6.676557 26 C 3.991729 4.275313 4.420378 11.307523 4.588502 27 C 4.331357 4.332012 5.187059 11.480837 4.663738 28 C 5.392766 4.860943 6.538108 12.795213 5.473942 29 C 6.086629 5.317335 7.208606 13.880498 6.151004 30 C 5.850785 5.267334 6.681812 13.746664 6.093905 31 C 4.871825 4.764826 5.351196 12.525486 5.361295 32 H 2.099333 2.151403 6.395892 9.642010 1.080850 33 H 3.231524 2.148821 6.124519 12.221614 3.147901 34 H 3.268742 5.018967 1.925025 8.128758 4.392274 35 H 5.106485 6.100387 3.316503 10.930580 6.141485 36 H 6.957761 8.970596 3.347953 7.718755 8.264937 37 H 6.898744 9.103311 4.065834 5.634891 8.117152 38 H 8.059099 10.298255 5.827808 3.491495 9.117039 39 H 6.625578 8.681197 4.887635 3.492214 7.495359 40 H 5.167507 7.238821 2.525567 5.645400 6.259146 41 H 4.124537 4.412948 4.937203 10.679663 4.471817 42 H 7.022561 6.023944 8.283298 14.882922 6.958483 43 H 6.649914 5.944112 7.440706 14.656569 6.867189 44 H 3.262953 3.968436 4.036674 10.874861 4.124994 45 H 2.523232 4.196270 2.737825 9.113284 3.756676 46 H 5.645639 6.911289 3.002037 9.651269 6.644011 47 H 6.656621 7.875629 3.486533 10.576444 7.732684 48 H 6.074302 6.860933 4.184700 11.331234 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839387 3.921313 2.560316 1.535518 0.000000 16 C 5.443264 2.968096 2.521187 1.506490 2.487514 17 C 7.221037 4.774972 4.810120 3.917141 4.683917 18 C 6.669086 4.355397 4.256064 3.668841 4.359584 19 C 10.331707 8.891790 8.888464 8.909164 9.276984 20 C 7.373603 5.318892 5.260981 4.931323 5.495010 21 C 8.342008 6.338715 6.491642 6.137465 6.787025 22 C 9.213072 7.410265 7.553640 7.333919 7.902473 23 C 9.216883 7.603631 7.587289 7.527947 7.942441 24 C 8.350115 6.780038 6.569395 6.589089 6.879166 25 C 7.385796 5.594914 5.321914 5.229743 5.568072 26 C 3.218351 2.512436 1.526216 2.538111 3.003435 27 C 3.606819 3.567886 2.533198 3.629262 3.682262 28 C 4.238057 4.702642 3.806463 4.778928 4.684800 29 C 4.539324 5.064513 4.351074 5.133813 5.125901 30 C 4.231267 4.383473 3.849079 4.427615 4.658533 31 C 3.574323 3.107887 2.562984 3.125104 3.624822 32 H 3.132000 4.461948 5.200788 6.636755 7.616034 33 H 1.080474 2.854690 3.539706 4.812791 5.838534 34 H 4.377364 2.655991 1.924538 2.487250 3.074890 35 H 4.871924 2.749847 2.166451 1.092095 2.154447 36 H 8.144887 5.732939 5.869134 4.953807 5.683836 37 H 8.579847 6.488051 6.780942 6.303450 7.067004 38 H 10.040568 8.262500 8.509976 8.263264 8.882846 39 H 8.604005 7.243309 6.914102 7.064310 7.216206 40 H 6.853681 5.129630 4.619150 4.608369 4.789422 41 H 3.914858 3.808123 2.725531 3.871170 3.833135 42 H 5.362784 6.109101 5.433930 6.185443 6.093721 43 H 4.885531 5.066541 4.698368 5.102205 5.371529 44 H 2.733051 1.090353 2.190389 2.807517 4.226517 45 H 3.308900 1.090307 2.180508 2.762176 4.198940 46 H 6.024475 4.220773 2.782020 2.169588 1.092042 47 H 6.795269 4.715258 3.510882 2.171454 1.092338 48 H 5.800461 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453541 2.420887 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399888 26 C 3.866644 6.243113 5.748416 10.258329 6.749354 27 C 4.882136 7.240730 6.554650 10.497526 7.363627 28 C 6.137800 8.534624 7.908689 11.833291 8.745129 29 C 6.585760 8.991468 8.551209 12.879043 9.538997 30 C 5.874263 8.214333 7.955354 12.693646 9.079827 31 C 4.527889 6.848522 6.598280 11.451038 7.747305 32 H 6.813584 8.023861 7.121833 8.900224 7.202436 33 H 5.697550 7.608573 7.193669 11.236382 8.050514 34 H 2.451998 4.194240 3.174507 7.071607 3.771576 35 H 2.120065 4.267415 4.329159 9.789925 5.699100 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822881 2.753565 2.729252 4.584709 2.161175 38 H 6.859452 5.077060 4.648564 2.675475 3.403656 39 H 6.179954 5.875692 4.633375 2.675764 3.404001 40 H 3.778792 4.023065 2.686564 4.593498 2.150984 41 H 4.904003 7.143181 6.283065 9.739453 6.904962 42 H 7.650932 10.059269 9.629036 13.897649 10.610877 43 H 6.517921 8.773554 8.655008 13.585547 9.854567 44 H 3.355900 5.095292 4.950999 9.787789 6.059350 45 H 2.579883 3.931272 3.509411 8.029915 4.423658 46 H 2.771803 4.805591 4.202194 8.590279 5.102648 47 H 2.697381 4.501002 4.416687 9.468533 5.611695 48 H 3.440366 5.716444 5.412406 10.249471 6.538367 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005676 9.042167 8.997687 7.904398 6.702304 27 C 8.678485 9.580641 9.337004 8.131202 7.056152 28 C 10.061682 10.963919 10.697459 9.471487 8.420876 29 C 10.818122 11.820052 11.680439 10.509906 9.377784 30 C 10.293783 11.396283 11.419275 10.342840 9.121057 31 C 8.937343 10.064300 10.147514 9.121741 7.867532 32 H 7.960994 8.394931 8.119180 7.370122 6.881517 33 H 9.047368 10.006043 10.068904 9.184573 8.136909 34 H 5.091056 5.977836 5.817867 4.708871 3.526317 35 H 6.793406 8.061473 8.385649 7.534652 6.162430 36 H 2.942682 4.262045 5.272454 5.281619 4.281390 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238493 9.025715 8.650149 7.391608 6.418407 42 H 11.896110 12.886886 12.719252 11.529063 10.418878 43 H 11.021551 12.176225 12.282552 11.252432 9.997901 44 H 6.996627 8.149001 8.469379 7.717589 6.493425 45 H 5.341907 6.429268 6.724740 6.024476 4.851841 46 H 6.461399 7.448562 7.318911 6.159274 4.927786 47 H 6.817031 7.974649 8.117532 7.145079 5.828680 48 H 7.844016 8.946144 8.937910 7.824523 6.542461 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558351 5.490940 6.267623 7.034737 7.088506 33 H 3.050988 3.546340 3.921092 3.901370 3.445886 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040295 4.998825 5.055941 4.099690 36 H 7.296773 8.315931 9.604802 10.031297 9.209692 37 H 8.304480 9.118018 10.486865 11.128951 10.480278 38 H 10.013486 10.596780 11.980949 12.806964 12.337478 39 H 8.131376 8.173721 9.460912 10.592110 10.566682 40 H 5.897927 6.136977 7.479942 8.485714 8.319994 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993507 4.929154 4.988485 4.059693 45 H 3.461372 4.469054 5.690003 6.121754 5.431179 46 H 3.332405 3.678400 4.770485 5.475862 5.248009 47 H 4.010069 4.742935 5.666541 5.989651 5.425131 48 H 2.668696 3.205912 3.956535 4.270614 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397942 0.000000 33 H 2.983411 4.162814 0.000000 34 H 4.434693 5.028113 4.942268 0.000000 35 H 2.824042 7.125560 4.716788 3.490235 0.000000 36 H 7.846212 8.838166 8.537175 5.234515 5.212475 37 H 9.101642 8.418666 9.218590 5.621526 6.806364 38 H 10.990840 9.141495 10.837554 6.998550 8.928208 39 H 9.422091 7.417961 9.465183 4.995650 8.072101 40 H 7.124509 6.528297 7.565119 2.751901 5.623884 41 H 3.367036 5.153566 4.130070 3.169736 4.522757 42 H 3.386796 7.792874 4.663345 6.930434 6.063199 43 H 2.135623 7.880938 3.960704 6.556435 4.572403 44 H 2.822175 5.161155 2.695138 3.633990 2.562066 45 H 4.114048 4.606103 3.796243 2.540247 3.070564 46 H 4.258791 7.390707 6.181445 2.647042 3.061419 47 H 4.432384 8.586984 6.758020 3.887969 2.512299 48 H 3.076402 7.832989 5.641101 3.742171 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747580 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789523 10.064164 7.331648 5.454542 42 H 11.095219 12.212018 13.878311 11.570483 9.507097 43 H 9.719883 11.124369 13.085667 11.528649 9.238333 44 H 5.985335 6.999999 8.945133 8.242342 6.076043 45 H 4.836744 5.447668 7.241216 6.599010 4.561699 46 H 5.816448 6.898898 8.475474 6.380510 4.040467 47 H 5.392974 7.007421 8.908429 7.556067 5.157873 48 H 6.714267 8.125772 9.936622 8.085499 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476350 5.985455 4.539450 0.000000 45 H 4.538411 7.176928 6.087828 1.771894 0.000000 46 H 3.518055 6.435686 6.082401 4.762040 4.411709 47 H 4.911850 6.909044 6.005496 4.906300 4.853281 48 H 3.563998 5.171797 4.573264 4.423885 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666532453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241965252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000001 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3050 2948. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3664 3574. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 0.000002007 0.000001271 2 9 0.000000451 0.000001841 0.000001246 3 9 -0.000001549 -0.000000649 -0.000000762 4 8 -0.000000432 -0.000000323 -0.000000301 5 7 0.000001658 -0.000000449 0.000000243 6 7 0.000001831 -0.000001390 -0.000000562 7 7 0.000002338 -0.000001250 -0.000000282 8 7 -0.000000359 0.000000371 0.000000160 9 7 0.000000042 -0.000003061 -0.000001945 10 6 0.000001930 -0.000001784 -0.000000824 11 6 0.000001809 -0.000000472 0.000000050 12 6 0.000001060 0.000000242 0.000000432 13 6 -0.000000086 0.000000378 0.000000275 14 6 -0.000000648 0.000001277 0.000000650 15 6 -0.000001746 0.000001346 0.000000508 16 6 -0.000000310 0.000001160 0.000000558 17 6 0.000000151 0.000001312 0.000000904 18 6 -0.000000035 0.000000413 0.000000372 19 6 -0.000000199 -0.000002519 -0.000001554 20 6 -0.000000062 -0.000000327 -0.000000010 21 6 0.000000497 -0.000000295 -0.000000136 22 6 0.000000412 -0.000000977 -0.000000565 23 6 -0.000000044 -0.000001723 -0.000001155 24 6 -0.000000571 -0.000001763 -0.000001311 25 6 -0.000000578 -0.000000999 -0.000000717 26 6 -0.000000329 0.000000535 0.000000214 27 6 -0.000000901 -0.000000119 -0.000000245 28 6 -0.000001154 -0.000000011 -0.000000150 29 6 -0.000000819 0.000000749 0.000000260 30 6 -0.000000345 0.000001383 0.000000788 31 6 -0.000000193 0.000001216 0.000000790 32 1 0.000002298 -0.000002469 -0.000001095 33 1 0.000001666 0.000000045 0.000000337 34 1 -0.000000424 -0.000000329 -0.000000353 35 1 -0.000000246 0.000001817 0.000001076 36 1 0.000000460 0.000001525 0.000001050 37 1 0.000001012 0.000000166 0.000000292 38 1 0.000000909 -0.000001072 -0.000000485 39 1 -0.000001044 -0.000002232 -0.000001636 40 1 -0.000001005 -0.000000954 -0.000000848 41 1 -0.000001141 -0.000000658 -0.000000650 42 1 -0.000001019 0.000000760 0.000000246 43 1 -0.000000066 0.000001910 0.000001186 44 1 0.000001338 0.000000910 0.000000854 45 1 0.000001290 0.000000257 0.000000407 46 1 -0.000002061 0.000000774 0.000000079 47 1 -0.000002058 0.000001913 0.000000772 48 1 -0.000001956 0.000001519 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000332 RMS 0.000000087 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.18D-10 DEPred=-3.08D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00029 0.00163 0.00306 0.00354 Eigenvalues --- 0.00749 0.00812 0.00959 0.01080 0.01325 Eigenvalues --- 0.01413 0.01530 0.01710 0.01762 0.01857 Eigenvalues --- 0.01899 0.01980 0.01998 0.02093 0.02125 Eigenvalues --- 0.02142 0.02187 0.02194 0.02213 0.02256 Eigenvalues --- 0.02320 0.02341 0.02418 0.02608 0.02896 Eigenvalues --- 0.03202 0.03318 0.03381 0.03707 0.04207 Eigenvalues --- 0.04427 0.04858 0.04971 0.05108 0.05231 Eigenvalues --- 0.05558 0.05951 0.06116 0.06455 0.06852 Eigenvalues --- 0.07728 0.08183 0.08942 0.09236 0.10236 Eigenvalues --- 0.10685 0.11115 0.12203 0.13355 0.13835 Eigenvalues --- 0.14173 0.14869 0.15072 0.15551 0.15595 Eigenvalues --- 0.15693 0.15821 0.15889 0.16082 0.16374 Eigenvalues --- 0.16652 0.17301 0.18073 0.19472 0.20415 Eigenvalues --- 0.20606 0.21071 0.21569 0.22136 0.22346 Eigenvalues --- 0.22653 0.22789 0.23438 0.24092 0.24457 Eigenvalues --- 0.24769 0.25107 0.25714 0.26479 0.26750 Eigenvalues --- 0.27519 0.27863 0.28268 0.29680 0.30033 Eigenvalues --- 0.30306 0.31125 0.31630 0.33182 0.34083 Eigenvalues --- 0.34323 0.34405 0.34682 0.34921 0.35181 Eigenvalues --- 0.35376 0.35423 0.35519 0.35540 0.35580 Eigenvalues --- 0.35764 0.36004 0.36143 0.36294 0.36906 Eigenvalues --- 0.37359 0.37699 0.38359 0.39400 0.40222 Eigenvalues --- 0.40998 0.41881 0.42792 0.43647 0.44196 Eigenvalues --- 0.44432 0.45582 0.46729 0.47457 0.47880 Eigenvalues --- 0.48485 0.48977 0.50224 0.51033 0.51709 Eigenvalues --- 0.52430 0.53433 0.53804 0.56784 0.59962 Eigenvalues --- 0.60692 0.64532 1.28939 Eigenvalue 1 is 2.73D-11 Eigenvector: D76 D75 D34 D35 D74 1 -0.28046 -0.23802 -0.21505 -0.21311 -0.21040 D37 D38 D31 D32 D33 1 -0.21037 -0.20843 -0.20829 -0.20634 -0.20135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-5.22401063D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50846 0.33711 -0.01097 -0.12440 0.28979 Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 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 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.275444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927893 6.677674 2 9 0 -2.006185 10.812516 2.835524 3 9 0 2.413154 9.468299 0.000827 4 8 0 1.073030 8.393384 4.472308 5 7 0 1.116869 11.170565 5.083994 6 7 0 2.152635 10.907528 5.912800 7 7 0 2.697551 12.553311 4.461054 8 7 0 -0.511488 7.358093 6.486370 9 7 0 3.790016 4.281203 11.977998 10 6 0 3.071310 11.761258 5.500780 11 6 0 1.461859 12.147082 4.227238 12 6 0 -0.104895 10.396310 5.145674 13 6 0 -0.064357 9.169078 4.193952 14 6 0 -1.365209 8.319711 4.372519 15 6 0 -1.374017 7.104573 3.433808 16 6 0 -1.499539 7.859478 5.800683 17 6 0 -2.209284 7.235581 8.040786 18 6 0 -0.891014 7.006882 7.765455 19 6 0 2.997886 4.743545 11.268004 20 6 0 0.109595 6.428525 8.681385 21 6 0 -0.108392 6.397969 10.064247 22 6 0 0.832855 5.843008 10.916281 23 6 0 2.017456 5.315501 10.389360 24 6 0 2.251137 5.348203 9.010234 25 6 0 1.300409 5.901995 8.167177 26 6 0 0.063025 9.652206 2.751839 27 6 0 1.188613 9.324924 1.997850 28 6 0 1.314180 9.798901 0.702232 29 6 0 0.354141 10.599531 0.106105 30 6 0 -0.774465 10.932164 0.846914 31 6 0 -0.898444 10.457620 2.141433 32 1 0 4.042940 11.818901 5.970726 33 1 0 0.791097 12.526721 3.470023 34 1 0 0.903501 7.945439 5.320804 35 1 0 -2.219670 8.957455 4.136192 36 1 0 -2.757829 7.021987 8.945999 37 1 0 -1.011507 6.825085 10.485975 38 1 0 0.658285 5.824839 11.985834 39 1 0 3.169728 4.939577 8.604979 40 1 0 1.475119 5.923576 7.098004 41 1 0 1.961675 8.704681 2.430989 42 1 0 0.486798 10.952858 -0.909178 43 1 0 -1.557591 11.555493 0.432313 44 1 0 -0.946556 11.044998 4.901382 45 1 0 -0.209767 10.061712 6.178057 46 1 0 -0.495102 6.482283 3.614968 47 1 0 -2.270846 6.503543 3.600138 48 1 0 -1.365174 7.427023 2.390249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728030 5.419684 0.000000 4 O 4.648879 4.244152 4.790148 0.000000 5 N 5.472193 3.864878 5.515129 2.844084 0.000000 6 N 5.994977 5.174402 6.090212 3.092165 1.352375 7 N 7.660880 5.272366 5.430636 4.465891 2.190570 8 N 2.553165 5.243648 7.420834 2.763869 4.376431 9 N 9.348779 12.642738 13.124570 8.979277 10.106251 10 C 7.270100 5.812456 5.995024 4.048882 2.083859 11 C 6.606893 3.968030 5.093465 3.781732 1.344111 12 C 4.096420 3.020749 5.802691 2.419223 1.447751 13 C 4.035561 2.883906 4.879538 1.404575 2.488658 14 C 2.848969 2.997879 5.891262 2.441392 3.846332 15 C 3.717700 3.808730 5.631628 2.954244 5.045782 16 C 1.733178 4.215364 7.178844 2.944104 4.280483 17 C 1.717969 6.319057 9.539021 4.984790 5.940540 18 C 2.539574 6.326981 8.790082 4.077336 5.343976 19 C 8.191499 11.531689 12.231700 7.950338 9.115195 20 C 3.986027 7.607234 9.481493 4.743965 6.036785 21 C 4.704243 8.680108 10.819313 6.053694 7.005844 22 C 6.078561 9.902263 11.609790 6.934471 7.904372 23 C 6.760534 10.171888 11.194817 6.736231 7.952342 24 C 6.292496 9.279577 9.908121 5.590513 7.113496 25 C 4.975475 7.967014 8.980312 4.462149 6.107170 26 C 5.265367 2.373805 3.622844 2.358974 2.975727 27 C 6.429422 3.622342 2.346947 2.646520 3.596641 28 C 7.599834 4.074698 1.344995 4.030770 4.595675 29 C 7.843840 3.614723 2.351660 4.944453 5.068256 30 C 6.924221 2.342225 3.608280 4.796054 4.646163 31 C 5.600333 1.354549 4.065419 3.685209 3.637093 32 H 8.071103 6.887250 6.619760 4.774912 3.125464 33 H 6.764381 3.341537 4.901054 4.262457 2.133118 34 H 4.125931 4.781529 5.735879 0.974341 3.240839 35 H 2.849036 2.275647 6.230993 3.357533 4.114447 36 H 2.453817 7.229867 10.617891 6.047323 6.865789 37 H 4.432295 8.684377 11.342540 6.555078 7.252212 38 H 6.777206 10.756603 12.648904 7.951258 8.741995 39 H 7.114946 9.724613 9.752598 5.779610 7.445587 40 H 4.914989 7.361382 7.988422 3.627107 5.631649 41 H 6.571568 4.511156 2.587012 2.248018 3.719236 42 H 8.878007 4.500828 2.596703 5.987902 6.030132 43 H 7.363702 2.555126 4.506592 5.765471 5.379502 44 H 4.130262 2.333373 6.147282 3.360638 2.075292 45 H 3.542401 3.868249 6.737212 2.708960 2.046091 46 H 4.208198 4.652078 5.516907 2.616558 5.170732 47 H 3.467183 4.384282 6.609438 3.938742 5.954791 48 H 4.613281 3.474295 4.914459 3.348681 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474934 6.433516 0.000000 9 N 9.131036 11.230569 7.624182 0.000000 10 C 1.320068 1.359438 5.761571 9.920792 0.000000 11 C 2.203358 1.321600 5.650858 11.285683 2.088324 12 C 2.438498 3.602091 3.345676 9.962204 3.475264 13 C 3.300257 4.376358 2.955465 9.966889 4.273125 14 C 4.630820 5.868323 2.474251 10.036394 5.727121 15 C 5.748491 6.879073 3.182195 10.375058 6.761511 16 C 4.758315 6.437565 1.302996 8.884968 6.017183 17 C 6.085874 8.072779 2.305153 7.760256 7.403922 18 C 5.283102 7.386456 1.379655 6.861987 6.590361 19 C 8.208980 10.364227 6.481943 1.159879 9.083753 20 C 5.648057 7.875386 2.463317 5.387406 6.879393 21 C 6.533213 8.783924 3.726329 4.831224 7.726617 22 C 7.240581 9.496063 4.871022 3.508742 8.328507 23 C 7.164400 9.380470 5.079475 2.595286 8.158224 24 C 6.364739 8.532755 4.247546 3.509167 7.356374 25 C 5.555526 7.741276 2.868502 4.831921 6.676581 26 C 3.991740 4.275343 4.420378 11.307526 4.588525 27 C 4.331375 4.332061 5.187059 11.480843 4.663774 28 C 5.392780 4.860991 6.538108 12.795219 5.473976 29 C 6.086637 5.317369 7.208607 13.880502 6.151027 30 C 5.850789 5.267355 6.681812 13.746665 6.093919 31 C 4.871829 4.764845 5.351195 12.525486 5.361309 32 H 2.099335 2.151404 6.395898 9.642000 1.080850 33 H 3.231522 2.148818 6.124525 12.221609 3.147900 34 H 3.268756 5.018990 1.925023 8.128765 4.392296 35 H 5.106484 6.100391 3.316501 10.930579 6.141488 36 H 6.957756 8.970587 3.347952 7.718755 8.264930 37 H 6.898700 9.103260 4.065828 5.634899 8.117104 38 H 8.059067 10.298216 5.827808 3.491506 9.117000 39 H 6.625613 8.681244 4.887645 3.492201 7.495404 40 H 5.167545 7.238869 2.525578 5.645394 6.259192 41 H 4.124562 4.413006 4.937202 10.679671 4.471864 42 H 7.022567 6.023975 8.283299 14.882927 6.958503 43 H 6.649915 5.944125 7.440706 14.656569 6.867198 44 H 3.262952 3.968427 4.036675 10.874858 4.124991 45 H 2.523234 4.196267 2.737819 9.113279 3.756677 46 H 5.645648 6.911315 3.002042 9.651282 6.644031 47 H 6.656627 7.875648 3.486536 10.576454 7.732699 48 H 6.074312 6.860961 4.184703 11.331244 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346483 1.553549 0.000000 14 C 4.760482 2.549200 1.563818 0.000000 15 C 5.839403 3.921312 2.560315 1.535519 0.000000 16 C 5.443267 2.968094 2.521187 1.506490 2.487516 17 C 7.221031 4.774970 4.810120 3.917140 4.683918 18 C 6.669082 4.355394 4.256065 3.668842 4.359588 19 C 10.331705 8.891790 8.888469 8.909168 9.276994 20 C 7.373598 5.318889 5.260984 4.931325 5.495017 21 C 8.341982 6.338699 6.491636 6.137463 6.787033 22 C 9.213050 7.410253 7.553638 7.333919 7.902483 23 C 9.216883 7.603633 7.587297 7.527953 7.942454 24 C 8.350136 6.780052 6.569412 6.589099 6.879179 25 C 7.385817 5.594929 5.321929 5.229752 5.568082 26 C 3.218377 2.512436 1.526214 2.538109 3.003432 27 C 3.606856 3.567888 2.533197 3.629257 3.682256 28 C 4.238093 4.702642 3.806461 4.778925 4.684796 29 C 4.539349 5.064510 4.351072 5.133812 5.125902 30 C 4.231284 4.383469 3.849077 4.427615 4.658534 31 C 3.574339 3.107884 2.562982 3.125103 3.624821 32 H 3.132001 4.461952 5.200804 6.636766 7.616053 33 H 1.080473 2.854691 3.539723 4.812804 5.838555 34 H 4.377380 2.655993 1.924535 2.487241 3.074882 35 H 4.871927 2.749841 2.166448 1.092095 2.154448 36 H 8.144880 5.732938 5.869134 4.953806 5.683837 37 H 8.579801 6.488020 6.780925 6.303440 7.067007 38 H 10.040533 8.262481 8.509969 8.263261 8.882856 39 H 8.604043 7.243334 6.914126 7.064324 7.216220 40 H 6.853722 5.129658 4.619176 4.608383 4.789432 41 H 3.914901 3.808128 2.725530 3.871163 3.833124 42 H 5.362806 6.109098 5.433928 6.185443 6.093723 43 H 4.885541 5.066537 4.698367 5.102206 5.371532 44 H 2.733043 1.090352 2.190390 2.807517 4.226517 45 H 3.308897 1.090307 2.180507 2.762170 4.198935 46 H 6.024493 4.220773 2.782020 2.169588 1.092042 47 H 6.795283 4.715258 3.510882 2.171455 1.092339 48 H 5.800483 4.242326 2.824930 2.174002 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734822 6.613607 5.702112 0.000000 20 C 3.596580 2.537500 1.474667 4.227526 0.000000 21 C 4.716914 3.034754 2.503540 3.719558 1.400271 22 C 5.972902 4.411614 3.775451 2.453545 2.420887 23 C 6.316410 5.202676 4.266713 1.435407 2.792120 24 C 5.538528 4.939370 3.764811 2.453726 2.421041 25 C 4.155929 3.756644 2.486863 3.720022 1.399887 26 C 3.866643 6.243111 5.748415 10.258335 6.749356 27 C 4.882134 7.240728 6.554650 10.497535 7.363630 28 C 6.137799 8.534623 7.908689 11.833301 8.745133 29 C 6.585760 8.991467 8.551209 12.879051 9.539000 30 C 5.874262 8.214331 7.955353 12.693650 9.079828 31 C 4.527888 6.848519 6.598278 11.451041 7.747305 32 H 6.813591 8.023857 7.121831 8.900222 7.202432 33 H 5.697557 7.608570 7.193668 11.236381 8.050512 34 H 2.451994 4.194238 3.174506 7.071617 3.771581 35 H 2.120064 4.267413 4.329158 9.789927 5.699100 36 H 3.489655 1.079784 2.208825 6.611449 2.940125 37 H 4.822873 2.753566 2.729249 4.584715 2.161174 38 H 6.859450 5.077061 4.648564 2.675483 3.403657 39 H 6.179964 5.875688 4.633375 2.675754 3.404000 40 H 3.778803 4.023061 2.686564 4.593495 2.150983 41 H 4.904000 7.143178 6.283064 9.739465 6.904966 42 H 7.650932 10.059268 9.629037 13.897657 10.610880 43 H 6.517920 8.773551 8.655007 13.585551 9.854567 44 H 3.355901 5.095292 4.950998 9.787789 6.059349 45 H 2.579876 3.931265 3.509404 8.029913 4.423652 46 H 2.771806 4.805595 4.202200 8.590292 5.102659 47 H 2.697382 4.501003 4.416690 9.468542 5.611702 48 H 3.440368 5.716445 5.412411 10.249482 6.538374 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789324 2.426802 1.399166 0.000000 25 C 2.414453 2.789204 2.407536 1.386115 0.000000 26 C 8.005670 9.042165 8.997696 7.904416 6.702320 27 C 8.678481 9.580643 9.337017 8.131223 7.056170 28 C 10.061678 10.963921 10.697472 9.471510 8.420894 29 C 10.818117 11.820050 11.680450 10.509927 9.377801 30 C 10.293775 11.396278 11.419282 10.342857 9.121072 31 C 8.937333 10.064294 10.147520 9.121756 7.867545 32 H 7.960966 8.394907 8.119182 7.370149 6.881544 33 H 9.047346 10.006025 10.068907 9.184595 8.136931 34 H 5.091055 5.977840 5.817880 4.708891 3.526335 35 H 6.793401 8.061470 8.385653 7.534660 6.162437 36 H 2.942684 4.262044 5.272450 5.281611 4.281383 37 H 1.084389 2.133380 3.385675 3.873479 3.402040 38 H 2.146805 1.083858 2.157661 3.408600 3.873038 39 H 3.873298 3.408706 2.157097 1.083982 2.147620 40 H 3.395755 3.872756 3.390710 2.142401 1.083569 41 H 8.238491 9.025719 8.650164 7.391631 6.418425 42 H 11.896105 12.886885 12.719263 11.529084 10.418896 43 H 11.021541 12.176219 12.282558 11.252448 9.997916 44 H 6.996611 8.148989 8.469381 7.717602 6.493439 45 H 5.341887 6.429253 6.724739 6.024487 4.851853 46 H 6.461412 7.448578 7.318928 6.159290 4.927798 47 H 6.817042 7.974661 8.117543 7.145088 5.828685 48 H 7.844023 8.946154 8.937924 7.824538 6.542472 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443035 2.785957 2.380684 1.390394 0.000000 31 C 1.394887 2.378955 2.720462 2.394090 1.384320 32 H 5.558375 5.490978 6.267659 7.034762 7.088522 33 H 3.051019 3.546381 3.921133 3.901402 3.445910 34 H 3.196722 3.609195 4.993514 5.876996 5.634873 35 H 2.758588 4.040289 4.998821 5.055939 4.099689 36 H 7.296772 8.315929 9.604800 10.031295 9.209690 37 H 8.304462 9.118003 10.486850 11.128932 10.480257 38 H 10.013478 10.596776 11.980945 12.806957 12.337467 39 H 8.131404 8.173753 9.460946 10.592142 10.566709 40 H 5.897952 6.137004 7.479969 8.485741 8.320019 41 H 2.146071 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993507 4.929152 4.988480 4.059687 45 H 3.461370 4.469055 5.690004 6.121752 5.431175 46 H 3.332403 3.678393 4.770481 5.475862 5.248010 47 H 4.010067 4.742929 5.666538 5.989652 5.425134 48 H 2.668695 3.205906 3.956531 4.270616 3.875156 31 32 33 34 35 31 C 0.000000 32 H 6.397956 0.000000 33 H 2.983434 4.162813 0.000000 34 H 4.434688 5.028139 4.942284 0.000000 35 H 2.824039 7.125564 4.716796 3.490226 0.000000 36 H 7.846209 8.838160 8.537170 5.234514 5.212474 37 H 9.101619 8.418617 9.218548 5.621516 6.806350 38 H 10.990828 9.141455 10.837523 6.998550 8.928202 39 H 9.422115 7.418011 9.465221 4.995678 8.072113 40 H 7.124532 6.528347 7.565161 2.751930 5.623897 41 H 3.367035 5.153616 4.130113 3.169734 4.522750 42 H 3.386795 7.792897 4.663372 6.930431 6.063198 43 H 2.135624 7.880948 3.960719 6.556432 4.572403 44 H 2.822170 5.161153 2.695131 3.633991 2.562063 45 H 4.114044 4.606106 3.796241 2.540248 3.070555 46 H 4.258791 7.390731 6.181468 2.647034 3.061419 47 H 4.432384 8.587002 6.758040 3.887960 2.512301 48 H 3.076404 7.833013 5.641129 3.742164 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726901 2.457290 0.000000 39 H 6.291951 4.957420 4.303628 0.000000 40 H 4.747572 4.298183 4.956597 2.472029 0.000000 41 H 8.218913 8.789511 10.064164 7.331682 5.454568 42 H 11.095217 12.212000 13.878304 11.570516 9.507124 43 H 9.719880 11.124346 13.085654 11.528675 9.238357 44 H 5.985336 6.999969 8.945113 8.242366 6.076070 45 H 4.836739 5.447632 7.241193 6.599030 4.561723 46 H 5.816450 6.898907 8.475490 6.380527 4.040477 47 H 5.392974 7.007430 8.908443 7.556075 5.157876 48 H 6.714268 8.125773 9.936631 8.085517 5.700050 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476353 5.985449 4.539443 0.000000 45 H 4.538416 7.176924 6.087822 1.771894 0.000000 46 H 3.518042 6.435687 6.082404 4.762041 4.411706 47 H 4.911838 6.909047 6.005501 4.906301 4.853275 48 H 3.563986 5.171801 4.573270 4.423886 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4653247927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4228681779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000016 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3050 2948. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 0.000001628 0.000001990 2 9 0.000001195 0.000002097 0.000001312 3 9 -0.000000784 -0.000000598 -0.000000865 4 8 -0.000000436 -0.000000862 0.000000782 5 7 0.000002428 -0.000000022 0.000000982 6 7 0.000002206 -0.000002311 0.000000103 7 7 0.000003421 -0.000001566 -0.000000524 8 7 0.000000139 0.000000583 0.000000132 9 7 0.000000355 -0.000003718 -0.000001636 10 6 0.000000573 -0.000001504 -0.000001053 11 6 0.000001832 -0.000000114 -0.000000887 12 6 0.000001192 -0.000000206 0.000000829 13 6 0.000000083 0.000001076 0.000000606 14 6 -0.000001549 0.000001026 0.000000184 15 6 -0.000001701 0.000000854 0.000000735 16 6 0.000000690 0.000000800 0.000000551 17 6 0.000000153 0.000001405 0.000001012 18 6 -0.000000753 0.000000504 -0.000000026 19 6 -0.000001013 -0.000001465 -0.000001127 20 6 -0.000001208 0.000000020 0.000000477 21 6 0.000000232 -0.000000224 -0.000000402 22 6 0.000000546 -0.000001152 -0.000000012 23 6 0.000000061 -0.000001715 -0.000001886 24 6 -0.000000624 -0.000001807 -0.000002451 25 6 0.000000724 -0.000001308 -0.000000678 26 6 0.000000167 0.000000516 0.000000460 27 6 -0.000000309 -0.000000014 -0.000000387 28 6 -0.000001697 -0.000000336 -0.000000143 29 6 -0.000000953 0.000001044 0.000000503 30 6 -0.000000544 0.000001502 0.000000862 31 6 -0.000001730 0.000001676 -0.000000149 32 1 0.000001883 -0.000002639 -0.000001099 33 1 0.000001112 -0.000000066 -0.000000037 34 1 0.000000226 -0.000000216 -0.000000640 35 1 -0.000000504 0.000001732 0.000000944 36 1 0.000000465 0.000001668 0.000000999 37 1 0.000001256 -0.000000118 0.000000401 38 1 0.000000740 -0.000001171 -0.000000460 39 1 -0.000001074 -0.000002021 -0.000001794 40 1 -0.000000899 -0.000000979 -0.000000901 41 1 -0.000001121 -0.000000488 -0.000000672 42 1 -0.000001067 0.000000640 0.000000023 43 1 0.000000105 0.000001676 0.000001303 44 1 0.000000986 0.000000825 0.000000839 45 1 0.000001312 0.000000528 0.000000210 46 1 -0.000002237 0.000000853 0.000000164 47 1 -0.000001790 0.000002184 0.000000785 48 1 -0.000002054 0.000001781 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002475 RMS 0.000000405 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 2.06D-10 DEPred=-1.28D-11 R=-1.61D+01 Trust test=-1.61D+01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00197 0.00314 0.00339 0.00385 Eigenvalues --- 0.00622 0.00845 0.00888 0.01046 0.01244 Eigenvalues --- 0.01543 0.01717 0.01752 0.01794 0.01867 Eigenvalues --- 0.01926 0.01977 0.02041 0.02084 0.02116 Eigenvalues --- 0.02164 0.02187 0.02201 0.02227 0.02250 Eigenvalues --- 0.02276 0.02418 0.02424 0.02663 0.02745 Eigenvalues --- 0.02954 0.03044 0.03713 0.03789 0.04602 Eigenvalues --- 0.04710 0.04873 0.05029 0.05296 0.05375 Eigenvalues --- 0.05418 0.05598 0.06098 0.06490 0.06813 Eigenvalues --- 0.07277 0.08202 0.08441 0.08699 0.09322 Eigenvalues --- 0.10616 0.11599 0.12727 0.12973 0.13970 Eigenvalues --- 0.14336 0.14668 0.15027 0.15372 0.15644 Eigenvalues --- 0.15757 0.15836 0.15885 0.15986 0.16545 Eigenvalues --- 0.17222 0.17290 0.18233 0.19070 0.20048 Eigenvalues --- 0.20713 0.21171 0.21536 0.22181 0.22236 Eigenvalues --- 0.22358 0.22839 0.23114 0.23800 0.24142 Eigenvalues --- 0.24299 0.24802 0.25489 0.26080 0.26794 Eigenvalues --- 0.27147 0.27359 0.28438 0.28794 0.30285 Eigenvalues --- 0.30578 0.30768 0.32491 0.33204 0.34019 Eigenvalues --- 0.34180 0.34458 0.34583 0.34844 0.34949 Eigenvalues --- 0.35312 0.35337 0.35513 0.35556 0.35605 Eigenvalues --- 0.35792 0.35866 0.36053 0.36262 0.36384 Eigenvalues --- 0.36462 0.37662 0.37845 0.37909 0.38841 Eigenvalues --- 0.41533 0.42002 0.42203 0.43216 0.43920 Eigenvalues --- 0.44306 0.44895 0.45642 0.46323 0.47164 Eigenvalues --- 0.47830 0.48659 0.49598 0.50508 0.50636 Eigenvalues --- 0.51768 0.52531 0.52965 0.53969 0.60305 Eigenvalues --- 0.60479 0.63793 1.27066 Eigenvalue 1 is 5.53D-10 Eigenvector: D94 D76 D51 D73 D16 1 -0.24159 0.21152 -0.20074 -0.19523 -0.18819 D89 D72 D50 D15 D93 1 0.18659 -0.15373 -0.14824 -0.14284 -0.14082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-8.08070356D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04955 0.39497 0.26393 -0.00696 0.29851 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 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2.04360 D51 -1.06621 0.00000 0.00000 0.00000 0.00000 -1.06621 D52 -2.13093 0.00000 0.00000 0.00000 0.00000 -2.13093 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00723 0.00000 0.00000 0.00000 0.00000 1.00723 D55 3.10364 0.00000 0.00000 0.00000 0.00000 3.10365 D56 -1.08913 0.00000 0.00000 0.00000 0.00000 -1.08913 D57 -1.13137 0.00000 0.00000 0.00000 0.00001 -1.13136 D58 0.96504 0.00000 0.00000 0.00001 0.00001 0.96505 D59 3.05546 0.00000 0.00000 0.00000 0.00001 3.05546 D60 3.08520 0.00000 0.00000 0.00000 0.00001 3.08520 D61 -1.10158 0.00000 0.00000 0.00000 0.00001 -1.10157 D62 0.98884 0.00000 0.00000 0.00000 0.00000 0.98884 D63 2.36969 0.00000 0.00000 0.00001 0.00001 2.36970 D64 -0.78756 0.00000 0.00000 0.00001 0.00000 -0.78756 D65 -1.76449 0.00000 0.00000 0.00001 0.00001 -1.76449 D66 1.36144 0.00000 0.00000 0.00001 0.00000 1.36144 D67 0.30967 0.00000 0.00000 0.00001 0.00000 0.30967 D68 -2.84759 0.00000 -0.00001 0.00001 0.00000 -2.84759 D69 -0.01466 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00396 0.00000 0.00000 0.00000 0.00001 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 -0.00001 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 -0.00001 3.13883 D105 -0.02205 0.00000 0.00001 0.00001 0.00002 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00001 3.10883 D107 -3.13281 0.00000 0.00001 0.00001 0.00002 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 -0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00068 0.00000 0.00001 0.00000 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13175 0.00000 -0.00001 -0.00001 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.196046D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927879 6.677670 2 9 0 -2.006172 10.812540 2.835542 3 9 0 2.413159 9.468312 0.000836 4 8 0 1.073030 8.393382 4.472309 5 7 0 1.116873 11.170562 5.083993 6 7 0 2.152650 10.907518 5.912783 7 7 0 2.697558 12.553289 4.461019 8 7 0 -0.511493 7.358092 6.486373 9 7 0 3.790010 4.281229 11.978016 10 6 0 3.071323 11.761239 5.500743 11 6 0 1.461857 12.147071 4.227224 12 6 0 -0.104891 10.396307 5.145685 13 6 0 -0.064356 9.169080 4.193959 14 6 0 -1.365211 8.319713 4.372520 15 6 0 -1.374015 7.104575 3.433809 16 6 0 -1.499542 7.859476 5.800683 17 6 0 -2.209295 7.235568 8.040783 18 6 0 -0.891024 7.006875 7.765455 19 6 0 2.997887 4.743570 11.268014 20 6 0 0.109586 6.428520 8.681386 21 6 0 -0.108408 6.397945 10.064245 22 6 0 0.832846 5.842992 10.916279 23 6 0 2.017458 5.315512 10.389359 24 6 0 2.251145 5.348227 9.010233 25 6 0 1.300412 5.902012 8.167178 26 6 0 0.063026 9.652211 2.751846 27 6 0 1.188614 9.324930 1.997856 28 6 0 1.314179 9.798906 0.702238 29 6 0 0.354138 10.599535 0.106111 30 6 0 -0.774466 10.932171 0.846922 31 6 0 -0.898444 10.457629 2.141441 32 1 0 4.042960 11.818874 5.970675 33 1 0 0.791082 12.526708 3.470016 34 1 0 0.903511 7.945442 5.320809 35 1 0 -2.219673 8.957456 4.136191 36 1 0 -2.757841 7.021975 8.945994 37 1 0 -1.011531 6.825040 10.485976 38 1 0 0.658271 5.824809 11.985831 39 1 0 3.169744 4.939620 8.604978 40 1 0 1.475125 5.923603 7.098006 41 1 0 1.961679 8.704691 2.430994 42 1 0 0.486792 10.952858 -0.909174 43 1 0 -1.557590 11.555501 0.432323 44 1 0 -0.946556 11.044992 4.901400 45 1 0 -0.209752 10.061710 6.178069 46 1 0 -0.495103 6.482283 3.614975 47 1 0 -2.270847 6.503549 3.600133 48 1 0 -1.365166 7.427030 2.390252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728033 5.419686 0.000000 4 O 4.648885 4.244151 4.790146 0.000000 5 N 5.472208 3.864857 5.515116 2.844083 0.000000 6 N 5.995000 5.174382 6.090180 3.092155 1.352375 7 N 7.660895 5.272329 5.430581 4.465875 2.190570 8 N 2.553164 5.243648 7.420837 2.763873 4.376434 9 N 9.348778 12.642729 13.124573 8.979277 10.106242 10 C 7.270121 5.812425 5.994971 4.048866 2.083856 11 C 6.606903 3.967994 5.093435 3.781724 1.344112 12 C 4.096429 3.020741 5.802691 2.419223 1.447751 13 C 4.035566 2.883904 4.879539 1.404576 2.488653 14 C 2.848971 2.997885 5.891263 2.441394 3.846332 15 C 3.717695 3.808746 5.631629 2.954241 5.045778 16 C 1.733180 4.215368 7.178845 2.944106 4.280486 17 C 1.717968 6.319061 9.539024 4.984797 5.940554 18 C 2.539572 6.326981 8.790086 4.077342 5.343985 19 C 8.191499 11.531678 12.231697 7.950333 9.115183 20 C 3.986025 7.607231 9.481495 4.743968 6.036789 21 C 4.704244 8.680110 10.819319 6.053702 7.005862 22 C 6.078562 9.902260 11.609791 6.934474 7.904381 23 C 6.760533 10.171876 11.194808 6.736223 7.952331 24 C 6.292496 9.279562 9.908107 5.590499 7.113474 25 C 4.975473 7.967002 8.980303 4.462139 6.107154 26 C 5.265371 2.373805 3.622844 2.358973 2.975717 27 C 6.429425 3.622341 2.346947 2.646518 3.596630 28 C 7.599835 4.074698 1.344996 4.030768 4.595666 29 C 7.843840 3.614724 2.351662 4.944452 5.068249 30 C 6.924223 2.342225 3.608282 4.796053 4.646156 31 C 5.600337 1.354548 4.065421 3.685210 3.637085 32 H 8.071125 6.887217 6.619696 4.774890 3.125460 33 H 6.764379 3.341491 4.901034 4.262449 2.133118 34 H 4.125946 4.781533 5.735877 0.974340 3.240833 35 H 2.849040 2.275655 6.230993 3.357537 4.114451 36 H 2.453816 7.229870 10.617894 6.047329 6.865802 37 H 4.432300 8.684389 11.342555 6.555096 7.252246 38 H 6.777208 10.756603 12.648908 7.951264 8.742011 39 H 7.114944 9.724592 9.752576 5.779587 7.445552 40 H 4.914986 7.361368 7.988410 3.627089 5.631622 41 H 6.571574 4.511156 2.587010 2.248016 3.719223 42 H 8.878006 4.500828 2.596706 5.987901 6.030128 43 H 7.363703 2.555128 4.506594 5.765471 5.379495 44 H 4.130262 2.333364 6.147287 3.360638 2.075295 45 H 3.542424 3.868250 6.737210 2.708960 2.046091 46 H 4.208189 4.652093 5.516916 2.616556 5.170729 47 H 3.467177 4.384296 6.609438 3.938740 5.954788 48 H 4.613278 3.474312 4.914456 3.348671 5.237441 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474940 6.433516 0.000000 9 N 9.131030 11.230569 7.624183 0.000000 10 C 1.320067 1.359437 5.761575 9.920793 0.000000 11 C 2.203360 1.321601 5.650857 11.285679 2.088325 12 C 2.438497 3.602091 3.345672 9.962188 3.475262 13 C 3.300248 4.376341 2.955465 9.966884 4.273109 14 C 4.630819 5.868312 2.474252 10.036396 5.727113 15 C 5.748482 6.879051 3.182195 10.375062 6.761492 16 C 4.758323 6.437564 1.302996 8.884968 6.017186 17 C 6.085899 8.072798 2.305154 7.760257 7.403947 18 C 5.283120 7.386469 1.379655 6.861989 6.590379 19 C 8.208970 10.364221 6.481941 1.159880 9.083749 20 C 5.648070 7.875398 2.463316 5.387407 6.879409 21 C 6.533244 8.783954 3.726329 4.831218 7.726653 22 C 7.240600 9.496084 4.871021 3.508733 8.328533 23 C 7.164393 9.380466 5.079470 2.595288 8.158222 24 C 6.364716 8.532734 4.247540 3.509178 7.356354 25 C 5.555510 7.741260 2.868497 4.831927 6.676567 26 C 3.991722 4.275311 4.420379 11.307523 4.588495 27 C 4.331350 4.332018 5.187061 11.480844 4.663734 28 C 5.392757 4.860947 6.538110 12.795222 5.473935 29 C 6.086619 5.317330 7.208607 13.880503 6.150993 30 C 5.850774 5.267321 6.681812 13.746663 6.093890 31 C 4.871816 4.764815 5.351196 12.525483 5.361283 32 H 2.099332 2.151402 6.395902 9.642003 1.080850 33 H 3.231525 2.148824 6.124516 12.221602 3.147903 34 H 3.268742 5.018973 1.925035 8.128761 4.392276 35 H 5.106489 6.100384 3.316504 10.930582 6.141486 36 H 6.957782 8.970608 3.347953 7.718756 8.264958 37 H 6.898751 9.103311 4.065834 5.634887 8.117161 38 H 8.059095 10.298248 5.827808 3.491488 9.117038 39 H 6.625571 8.681204 4.887638 3.492220 7.495362 40 H 5.167514 7.238838 2.525571 5.645404 6.259161 41 H 4.124532 4.412961 4.937206 10.679674 4.471818 42 H 7.022551 6.023939 8.283299 14.882929 6.958471 43 H 6.649902 5.944094 7.440705 14.656565 6.867172 44 H 3.262955 3.968433 4.036663 10.874836 4.124994 45 H 2.523235 4.196269 2.737818 9.113257 3.756678 46 H 5.645637 6.911294 3.002039 9.651285 6.644012 47 H 6.656622 7.875628 3.486539 10.576466 7.732684 48 H 6.074293 6.860927 4.184701 11.331246 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760472 2.549202 1.563819 0.000000 15 C 5.839387 3.921312 2.560315 1.535518 0.000000 16 C 5.443265 2.968095 2.521187 1.506490 2.487513 17 C 7.221043 4.774975 4.810124 3.917142 4.683915 18 C 6.669089 4.355393 4.256066 3.668843 4.359585 19 C 10.331696 8.891770 8.888460 8.909167 9.276995 20 C 7.373603 5.318883 5.260982 4.931325 5.495015 21 C 8.342002 6.338702 6.491640 6.137466 6.787030 22 C 9.213063 7.410249 7.553637 7.333920 7.902480 23 C 9.216876 7.603614 7.587286 7.527949 7.942449 24 C 8.350116 6.780026 6.569396 6.589093 6.879175 25 C 7.385802 5.594907 5.321917 5.229747 5.568079 26 C 3.218352 2.512437 1.526215 2.538109 3.003433 27 C 3.606830 3.567888 2.533198 3.629258 3.682256 28 C 4.238067 4.702645 3.806463 4.778924 4.684794 29 C 4.539326 5.064515 4.351074 5.133809 5.125899 30 C 4.231260 4.383474 3.849078 4.427613 4.658534 31 C 3.574314 3.107888 2.562984 3.125103 3.624824 32 H 3.132001 4.461947 5.200786 6.636757 7.616031 33 H 1.080475 2.854688 3.539708 4.812787 5.838534 34 H 4.377369 2.655989 1.924538 2.487254 3.074890 35 H 4.871919 2.749850 2.166452 1.092095 2.154447 36 H 8.144891 5.732941 5.869136 4.953807 5.683835 37 H 8.579839 6.488039 6.780939 6.303450 7.067007 38 H 10.040555 8.262482 8.509971 8.263264 8.882853 39 H 8.604008 7.243298 6.914103 7.064315 7.216215 40 H 6.853694 5.129629 4.619157 4.608376 4.789430 41 H 3.914875 3.808125 2.725531 3.871166 3.833127 42 H 5.362786 6.109104 5.433930 6.185440 6.093717 43 H 4.885518 5.066542 4.698368 5.102204 5.371533 44 H 2.733047 1.090352 2.190387 2.807513 4.226514 45 H 3.308898 1.090306 2.180509 2.762181 4.198942 46 H 6.024481 4.220772 2.782022 2.169588 1.092042 47 H 6.795267 4.715258 3.510881 2.171454 1.092338 48 H 5.800457 4.242323 2.824925 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734820 6.613609 5.702113 0.000000 20 C 3.596579 2.537500 1.474667 4.227527 0.000000 21 C 4.716915 3.034755 2.503541 3.719554 1.400270 22 C 5.972903 4.411617 3.775453 2.453538 2.420887 23 C 6.316406 5.202678 4.266713 1.435408 2.792119 24 C 5.538523 4.939374 3.764812 2.453734 2.421043 25 C 4.155925 3.756647 2.486864 3.720026 1.399888 26 C 3.866643 6.243114 5.748417 10.258328 6.749356 27 C 4.882134 7.240731 6.554653 10.497531 7.363631 28 C 6.137798 8.534625 7.908691 11.833298 8.745133 29 C 6.585758 8.991468 8.551210 12.879046 9.539000 30 C 5.874261 8.214332 7.955353 12.693644 9.079827 31 C 4.527888 6.848522 6.598280 11.451035 7.747304 32 H 6.813594 8.023886 7.121851 8.900219 7.202451 33 H 5.697545 7.608570 7.193666 11.236369 8.050510 34 H 2.452006 4.194252 3.174517 7.071609 3.771585 35 H 2.120067 4.267417 4.329161 9.789927 5.699102 36 H 3.489657 1.079783 2.208825 6.611453 2.940126 37 H 4.822881 2.753569 2.729252 4.584707 2.161175 38 H 6.859452 5.077064 4.648566 2.675471 3.403657 39 H 6.179956 5.875692 4.633376 2.675768 3.404002 40 H 3.778796 4.023063 2.686564 4.593501 2.150984 41 H 4.904003 7.143184 6.283070 9.739462 6.904969 42 H 7.650930 10.059268 9.629037 13.897653 10.610880 43 H 6.517919 8.773552 8.655007 13.585543 9.854565 44 H 3.355893 5.095287 4.950988 9.787764 6.059335 45 H 2.579886 3.931279 3.509408 8.029888 4.423646 46 H 2.771801 4.805587 4.202194 8.590291 5.102652 47 H 2.697382 4.501002 4.416691 9.468553 5.611704 48 H 3.440364 5.716442 5.412407 10.249480 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042165 8.997687 7.904401 6.702309 27 C 8.678487 9.580644 9.337008 8.131209 7.056160 28 C 10.061684 10.963922 10.697464 9.471496 8.420885 29 C 10.818121 11.820051 11.680441 10.509913 9.377791 30 C 10.293779 11.396278 11.419273 10.342843 9.121062 31 C 8.937338 10.064294 10.147511 9.121743 7.867536 32 H 7.961008 8.394939 8.119183 7.370128 6.881529 33 H 9.047358 10.006030 10.068895 9.184573 8.136912 34 H 5.091063 5.977841 5.817870 4.708874 3.526323 35 H 6.793406 8.061474 8.385651 7.534656 6.162434 36 H 2.942685 4.262048 5.272456 5.281619 4.281389 37 H 1.084389 2.133379 3.385673 3.873480 3.402041 38 H 2.146805 1.083858 2.157660 3.408601 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083568 41 H 8.238498 9.025721 8.650156 7.391618 6.418418 42 H 11.896110 12.886886 12.719255 11.529071 10.418886 43 H 11.021544 12.176218 12.282548 11.252434 9.997905 44 H 6.996607 8.148978 8.469357 7.717573 6.493413 45 H 5.341892 6.429248 6.724717 6.024458 4.851828 46 H 6.461403 7.448569 7.318920 6.159283 4.927793 47 H 6.817041 7.974663 8.117547 7.145094 5.828692 48 H 7.844019 8.946149 8.937917 7.824531 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558342 5.490932 6.267611 7.034722 7.088489 33 H 3.050994 3.546360 3.921113 3.901381 3.445883 34 H 3.196724 3.609194 4.993513 5.876997 5.634875 35 H 2.758589 4.040289 4.998818 5.055935 4.099685 36 H 7.296774 8.315932 9.604802 10.031296 9.209690 37 H 8.304477 9.118018 10.486865 11.128947 10.480271 38 H 10.013482 10.596780 11.980949 12.806961 12.337471 39 H 8.131382 8.173731 9.460924 10.592120 10.566688 40 H 5.897936 6.136990 7.479955 8.485726 8.320004 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753122 3.993511 4.929160 4.988490 4.059696 45 H 3.461373 4.469055 5.690005 6.121757 5.431181 46 H 3.332409 3.678399 4.770486 5.475866 5.248016 47 H 4.010066 4.742926 5.666532 5.989644 5.425129 48 H 2.668691 3.205899 3.956523 4.270608 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397928 0.000000 33 H 2.983403 4.162816 0.000000 34 H 4.434693 5.028115 4.942274 0.000000 35 H 2.824039 7.125561 4.716778 3.490239 0.000000 36 H 7.846211 8.838193 8.537170 5.234526 5.212477 37 H 9.101634 8.418681 9.218575 5.621534 6.806363 38 H 10.990832 9.141501 10.837536 6.998554 8.928208 39 H 9.422095 7.417964 9.465187 4.995653 8.072105 40 H 7.124518 6.528313 7.565132 2.751910 5.623891 41 H 3.367036 5.153562 4.130094 3.169732 4.522753 42 H 3.386796 7.792858 4.663357 6.930432 6.063192 43 H 2.135622 7.880918 3.960692 6.556435 4.572399 44 H 2.822177 5.161155 2.695131 3.633987 2.562065 45 H 4.114050 4.606105 3.796240 2.540244 3.070574 46 H 4.258798 7.390707 6.181453 2.647041 3.061419 47 H 4.432383 8.586985 6.758016 3.887973 2.512297 48 H 3.076404 7.832978 5.641100 3.742166 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726906 2.457288 0.000000 39 H 6.291960 4.957421 4.303630 0.000000 40 H 4.747577 4.298184 4.956597 2.472027 0.000000 41 H 8.218919 8.789527 10.064169 7.331661 5.454556 42 H 11.095217 12.212014 13.878309 11.570495 9.507110 43 H 9.719880 11.124360 13.085657 11.528654 9.238343 44 H 5.985329 6.999979 8.945107 8.242328 6.076039 45 H 4.836750 5.447655 7.241194 6.598991 4.561691 46 H 5.816444 6.898901 8.475481 6.380520 4.040474 47 H 5.392974 7.007430 8.908443 7.556082 5.157884 48 H 6.714266 8.125773 9.936627 8.085508 5.700044 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476354 5.985461 4.539453 0.000000 45 H 4.538412 7.176930 6.087830 1.771893 0.000000 46 H 3.518051 6.435689 6.082409 4.762039 4.411709 47 H 4.911841 6.909036 6.005495 4.906296 4.853285 48 H 3.563983 5.171791 4.573269 4.423883 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4664916155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240348993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000000 -0.000003 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3660 3590. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2250 205. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 0.000002261 0.000001105 2 9 0.000000211 0.000001720 0.000001051 3 9 -0.000002075 -0.000000554 -0.000000625 4 8 -0.000000561 -0.000000381 0.000000260 5 7 0.000001461 0.000000039 -0.000000157 6 7 0.000001331 -0.000001629 -0.000000305 7 7 0.000001355 -0.000001127 -0.000001102 8 7 0.000000147 0.000000577 0.000000112 9 7 -0.000000223 -0.000002773 -0.000002226 10 6 0.000002001 -0.000001710 -0.000000713 11 6 0.000002751 -0.000000695 0.000000319 12 6 0.000001339 0.000000164 0.000000354 13 6 0.000000012 0.000000047 0.000000175 14 6 -0.000000580 0.000000994 0.000001093 15 6 -0.000001769 0.000001274 0.000000408 16 6 -0.000000543 0.000000965 0.000000841 17 6 0.000000224 0.000001568 0.000000826 18 6 0.000000571 0.000000149 0.000000186 19 6 -0.000000214 -0.000002916 -0.000001879 20 6 -0.000000087 -0.000000346 -0.000000040 21 6 0.000000649 -0.000000221 0.000000114 22 6 0.000000035 -0.000000709 -0.000001025 23 6 0.000000470 -0.000001853 -0.000000824 24 6 -0.000000791 -0.000001541 -0.000001149 25 6 -0.000000486 -0.000001226 -0.000000561 26 6 -0.000000813 0.000000979 0.000000066 27 6 -0.000000715 -0.000000108 -0.000000404 28 6 -0.000000517 -0.000000048 -0.000000221 29 6 -0.000001014 0.000000737 0.000000295 30 6 -0.000000376 0.000001257 0.000000642 31 6 0.000000506 0.000001103 0.000001256 32 1 0.000002486 -0.000002381 -0.000001011 33 1 0.000002149 -0.000000050 0.000000704 34 1 -0.000000549 -0.000000270 -0.000000382 35 1 -0.000000124 0.000001742 0.000001247 36 1 0.000000242 0.000001345 0.000001260 37 1 0.000000798 0.000000207 0.000000316 38 1 0.000000757 -0.000001019 -0.000000404 39 1 -0.000000932 -0.000002247 -0.000001731 40 1 -0.000000918 -0.000000869 -0.000001010 41 1 -0.000001217 -0.000000595 -0.000000699 42 1 -0.000000968 0.000000780 0.000000238 43 1 -0.000000159 0.000001975 0.000001093 44 1 0.000001243 0.000001143 0.000000903 45 1 0.000001217 0.000000046 0.000000418 46 1 -0.000002162 0.000000937 0.000000022 47 1 -0.000002117 0.000001881 0.000000828 48 1 -0.000001893 0.000001378 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002916 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 0.000000930 RMS 0.000000185 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -8.37D-11 DEPred=-1.20D-10 R= 7.00D-01 Trust test= 7.00D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00200 0.00409 0.00496 0.00738 Eigenvalues --- 0.00941 0.00995 0.01044 0.01378 0.01522 Eigenvalues --- 0.01643 0.01761 0.01809 0.01895 0.01966 Eigenvalues --- 0.01980 0.02063 0.02109 0.02149 0.02175 Eigenvalues --- 0.02196 0.02217 0.02230 0.02277 0.02345 Eigenvalues --- 0.02417 0.02533 0.02559 0.02662 0.02882 Eigenvalues --- 0.03015 0.03477 0.03568 0.04061 0.04378 Eigenvalues --- 0.04688 0.04973 0.05190 0.05372 0.05504 Eigenvalues --- 0.05886 0.05990 0.06492 0.07268 0.07438 Eigenvalues --- 0.07849 0.08182 0.08737 0.09459 0.10301 Eigenvalues --- 0.11326 0.12421 0.13064 0.13693 0.14404 Eigenvalues --- 0.14555 0.14935 0.15145 0.15515 0.15630 Eigenvalues --- 0.15790 0.15852 0.16005 0.16322 0.17133 Eigenvalues --- 0.17801 0.18075 0.18771 0.19605 0.20535 Eigenvalues --- 0.21038 0.21282 0.21864 0.22022 0.22255 Eigenvalues --- 0.22558 0.22758 0.23164 0.23835 0.24407 Eigenvalues --- 0.24438 0.24919 0.25490 0.26484 0.27212 Eigenvalues --- 0.27932 0.28375 0.28931 0.30009 0.30722 Eigenvalues --- 0.31464 0.31902 0.33169 0.33300 0.33752 Eigenvalues --- 0.34470 0.34492 0.34661 0.34850 0.35117 Eigenvalues --- 0.35334 0.35425 0.35528 0.35578 0.35684 Eigenvalues --- 0.35842 0.36039 0.36210 0.36277 0.36522 Eigenvalues --- 0.36555 0.37124 0.38286 0.39243 0.40112 Eigenvalues --- 0.41282 0.42245 0.43064 0.43300 0.44285 Eigenvalues --- 0.44805 0.45196 0.45989 0.46964 0.47307 Eigenvalues --- 0.47884 0.48791 0.49538 0.50852 0.51344 Eigenvalues --- 0.52059 0.53875 0.54207 0.55941 0.59930 Eigenvalues --- 0.62198 0.64719 1.27642 Eigenvalue 1 is 1.18D-09 Eigenvector: D94 D76 D38 D73 D68 1 0.20707 -0.19707 -0.17764 0.17698 0.17180 D37 D64 D51 D96 D36 1 -0.17014 0.16313 0.15694 0.15448 -0.14826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-1.62547184D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52739 0.15237 -0.10401 0.29619 0.12805 Iteration 1 RMS(Cart)= 0.00007573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 -0.00001 -0.00001 2.55561 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49747 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04920 0.00000 0.00000 -0.00001 -0.00001 2.04919 R37 2.64507 0.00000 0.00000 0.00001 0.00002 2.64508 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 -0.00001 -0.00001 2.61714 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00001 1.56337 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25531 0.00000 0.00000 -0.00001 -0.00001 2.25530 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00001 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00888 A10 2.12279 0.00000 0.00000 -0.00001 0.00000 2.12278 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00001 0.00001 1.93143 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89703 0.00000 0.00000 0.00002 0.00002 1.89704 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91343 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00001 0.00001 1.94420 A28 1.92661 0.00000 0.00000 0.00002 0.00002 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00001 0.00001 1.92522 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14655 0.00000 0.00000 -0.00001 -0.00001 2.14654 A41 2.15175 0.00000 0.00000 0.00001 0.00001 2.15176 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92593 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00001 0.00001 2.08177 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11334 0.00000 0.00000 0.00000 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07941 0.00000 0.00000 0.00001 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10628 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00001 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 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0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 A85 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 D1 0.00028 0.00000 0.00000 0.00001 0.00000 0.00029 D2 3.12757 0.00000 0.00000 0.00000 0.00000 3.12757 D3 0.00805 0.00000 0.00000 -0.00002 -0.00002 0.00803 D4 -3.11317 0.00000 0.00000 -0.00001 0.00000 -3.11317 D5 1.26608 0.00000 0.00001 0.00001 0.00002 1.26610 D6 -0.84724 0.00000 0.00001 0.00001 0.00002 -0.84722 D7 -2.94836 0.00000 0.00001 0.00001 0.00001 -2.94834 D8 0.00503 0.00000 0.00000 -0.00002 -0.00002 0.00501 D9 3.08677 0.00000 0.00000 -0.00001 -0.00001 3.08676 D10 -0.00601 0.00000 0.00000 0.00002 0.00002 -0.00599 D11 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D12 -3.08142 0.00000 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-0.00874 0.00000 0.00000 0.00000 0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.016847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992854 7.927917 6.677686 2 9 0 -2.006210 10.812441 2.835544 3 9 0 2.413154 9.468395 0.000803 4 8 0 1.073092 8.393422 4.472308 5 7 0 1.116908 11.170627 5.083942 6 7 0 2.152714 10.907626 5.912703 7 7 0 2.697528 12.553397 4.460896 8 7 0 -0.511468 7.358057 6.486396 9 7 0 3.789907 4.281091 11.978081 10 6 0 3.071344 11.761368 5.500612 11 6 0 1.461827 12.147145 4.227149 12 6 0 -0.104838 10.396335 5.145674 13 6 0 -0.064313 9.169097 4.193958 14 6 0 -1.365162 8.319715 4.372543 15 6 0 -1.373983 7.104572 3.433836 16 6 0 -1.499498 7.859475 5.800703 17 6 0 -2.209282 7.235578 8.040810 18 6 0 -0.891017 7.006825 7.765472 19 6 0 2.997804 4.743461 11.268075 20 6 0 0.109567 6.428446 8.681416 21 6 0 -0.108444 6.397896 10.064272 22 6 0 0.832793 5.842950 10.916317 23 6 0 2.017405 5.315435 10.389410 24 6 0 2.251109 5.348134 9.010288 25 6 0 1.300393 5.901932 8.167221 26 6 0 0.063045 9.652219 2.751837 27 6 0 1.188632 9.324971 1.997840 28 6 0 1.314171 9.798960 0.702218 29 6 0 0.354100 10.599551 0.106102 30 6 0 -0.774515 10.932143 0.846926 31 6 0 -0.898464 10.457593 2.141439 32 1 0 4.042995 11.819039 5.970510 33 1 0 0.791015 12.526762 3.469961 34 1 0 0.903583 7.945483 5.320802 35 1 0 -2.219626 8.957449 4.136217 36 1 0 -2.757835 7.022000 8.946021 37 1 0 -1.011559 6.825018 10.485983 38 1 0 0.658208 5.824785 11.985869 39 1 0 3.169718 4.939535 8.605046 40 1 0 1.475122 5.923536 7.098050 41 1 0 1.961720 8.704754 2.430969 42 1 0 0.486721 10.952863 -0.909191 43 1 0 -1.557670 11.555437 0.432329 44 1 0 -0.946524 11.045009 4.901418 45 1 0 -0.209644 10.061726 6.178059 46 1 0 -0.495065 6.482282 3.614982 47 1 0 -2.270805 6.503536 3.600179 48 1 0 -1.365160 7.427019 2.390277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904692 0.000000 3 F 8.728044 5.419685 0.000000 4 O 4.648903 4.244143 4.790166 0.000000 5 N 5.472233 3.864901 5.515083 2.844096 0.000000 6 N 5.995059 5.174420 6.090137 3.092174 1.352371 7 N 7.660918 5.272366 5.430518 4.465905 2.190570 8 N 2.553156 5.243639 7.420907 2.763940 4.376548 9 N 9.348763 12.642764 13.124738 8.979364 10.106422 10 C 7.270168 5.812453 5.994901 4.048886 2.083845 11 C 6.606905 3.968033 5.093400 3.781753 1.344117 12 C 4.096436 3.020773 5.802676 2.419215 1.447757 13 C 4.035565 2.883892 4.879546 1.404578 2.488669 14 C 2.848960 2.997831 5.891285 2.441407 3.846356 15 C 3.717687 3.808669 5.631677 2.954274 5.045809 16 C 1.733175 4.215321 7.178879 2.944138 4.280543 17 C 1.717971 6.319018 9.539083 4.984856 5.940641 18 C 2.539568 6.326971 8.790162 4.077414 5.344119 19 C 8.191483 11.531707 12.231853 7.950420 9.115357 20 C 3.986020 7.607243 9.481606 4.744060 6.036956 21 C 4.704226 8.680106 10.819419 6.053776 7.006007 22 C 6.078540 9.902256 11.609902 6.934544 7.904521 23 C 6.760521 10.171895 11.194947 6.736307 7.952493 24 C 6.292492 9.279595 9.908260 5.590596 7.113650 25 C 4.975470 7.967026 8.980438 4.462238 6.107325 26 C 5.265361 2.373803 3.622842 2.358979 2.975719 27 C 6.429428 3.622338 2.346951 2.646531 3.596612 28 C 7.599835 4.074697 1.344997 4.030785 4.595638 29 C 7.843816 3.614725 2.351660 4.944463 5.068224 30 C 6.924173 2.342221 3.608284 4.796056 4.646145 31 C 5.600292 1.354548 4.065421 3.685212 3.637096 32 H 8.071189 6.887245 6.619615 4.774912 3.125448 33 H 6.764359 3.341535 4.901020 4.262484 2.133130 34 H 4.125974 4.781512 5.735892 0.974333 3.240859 35 H 2.849014 2.275586 6.231000 3.357540 4.114462 36 H 2.453826 7.229821 10.617952 6.047389 6.865886 37 H 4.432272 8.684359 11.342623 6.555147 7.252361 38 H 6.777184 10.756593 12.649013 7.951328 8.742141 39 H 7.114944 9.724629 9.752741 5.779680 7.445717 40 H 4.914983 7.361388 7.988544 3.627187 5.631777 41 H 6.571596 4.511152 2.587015 2.248033 3.719207 42 H 8.877975 4.500829 2.596705 5.987913 6.030108 43 H 7.363637 2.555127 4.506595 5.765473 5.379494 44 H 4.130237 2.333422 6.147290 3.360639 2.075295 45 H 3.542460 3.868286 6.737181 2.708918 2.046092 46 H 4.208202 4.652028 5.516965 2.616598 5.170772 47 H 3.467169 4.384215 6.609491 3.938772 5.954821 48 H 4.613260 3.474232 4.914515 3.348710 5.237470 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.475090 6.433650 0.000000 9 N 9.131275 11.230868 7.624182 0.000000 10 C 1.320066 1.359433 5.761723 9.921112 0.000000 11 C 2.203366 1.321603 5.650969 11.285907 2.088319 12 C 2.438502 3.602095 3.345746 9.962280 3.475259 13 C 3.300269 4.376357 2.955518 9.966954 4.273120 14 C 4.630856 5.868331 2.474259 10.036405 5.727137 15 C 5.748530 6.879080 3.182186 10.375062 6.761527 16 C 4.758405 6.437624 1.302996 8.884967 6.017260 17 C 6.086032 8.072903 2.305163 7.760242 7.404079 18 C 5.283304 7.386632 1.379658 6.861979 6.590567 19 C 8.209209 10.364504 6.481940 1.159880 9.084055 20 C 5.648299 7.875618 2.463326 5.387396 6.879658 21 C 6.533454 8.784161 3.726329 4.831218 7.726893 22 C 7.240807 9.496304 4.871015 3.508742 8.328784 23 C 7.164622 9.380721 5.079470 2.595285 8.158503 24 C 6.364956 8.532999 4.247547 3.509170 7.356642 25 C 5.555743 7.741499 2.868504 4.831920 6.676830 26 C 3.991721 4.275303 4.420427 11.307612 4.588479 27 C 4.331328 4.331990 5.187122 11.480965 4.663694 28 C 5.392721 4.860890 6.538171 12.795359 5.473873 29 C 6.086587 5.317273 7.208651 13.880619 6.150933 30 C 5.850758 5.267288 6.681834 13.746747 6.093853 31 C 4.871822 4.764812 5.351219 12.525555 5.361274 32 H 2.099328 2.151395 6.396064 9.642387 1.080849 33 H 3.231534 2.148825 6.124611 12.221806 3.147900 34 H 3.268787 5.019019 1.925110 8.128837 4.392323 35 H 5.106510 6.100381 3.316504 10.930582 6.141490 36 H 6.957917 8.970712 3.347963 7.718737 8.265094 37 H 6.898928 9.103479 4.065823 5.634891 8.117362 38 H 8.059291 10.298459 5.827801 3.491502 9.117280 39 H 6.625792 8.681465 4.887643 3.492212 7.495638 40 H 5.167721 7.239055 2.525572 5.645401 6.259394 41 H 4.124511 4.412943 4.937281 10.679813 4.471785 42 H 7.022522 6.023887 8.283340 14.883056 6.958415 43 H 6.649895 5.944071 7.440717 14.656639 6.867145 44 H 3.262951 3.968426 4.036712 10.874903 4.124981 45 H 2.523232 4.196275 2.737881 9.113309 3.756674 46 H 5.645700 6.911343 3.002045 9.651303 6.644067 47 H 6.656673 7.875657 3.486506 10.576423 7.732723 48 H 6.074335 6.860951 4.184703 11.331265 6.938540 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346487 1.553550 0.000000 14 C 4.760486 2.549216 1.563826 0.000000 15 C 5.839410 3.921330 2.560329 1.535520 0.000000 16 C 5.443311 2.968131 2.521209 1.506488 2.487507 17 C 7.221118 4.775027 4.810162 3.917152 4.683919 18 C 6.669220 4.355479 4.256122 3.668850 4.359573 19 C 10.331912 8.891859 8.888529 8.909176 9.276996 20 C 7.373779 5.318983 5.261054 4.931340 5.495012 21 C 8.342159 6.338780 6.491694 6.137467 6.787021 22 C 9.213225 7.410316 7.553685 7.333918 7.902472 23 C 9.217070 7.603698 7.587350 7.527957 7.942451 24 C 8.350325 6.780122 6.569473 6.589111 6.879184 25 C 7.385994 5.595005 5.321993 5.229765 5.568084 26 C 3.218353 2.512440 1.526217 2.538115 3.003444 27 C 3.606816 3.567877 2.533201 3.629273 3.682290 28 C 4.238032 4.702632 3.806467 4.778941 4.684831 29 C 4.539288 5.064505 4.351073 5.133813 5.125911 30 C 4.231237 4.383468 3.849070 4.427597 4.658516 31 C 3.574318 3.107898 2.562980 3.125085 3.624798 32 H 3.131994 4.461945 5.200799 6.636786 7.616073 33 H 1.080477 2.854696 3.539728 4.812796 5.838551 34 H 4.377406 2.655986 1.924535 2.487258 3.074911 35 H 4.871912 2.749859 2.166449 1.092091 2.154438 36 H 8.144962 5.732990 5.869173 4.953817 5.683841 37 H 8.579958 6.488093 6.780970 6.303436 7.066985 38 H 10.040706 8.262540 8.510014 8.263258 8.882844 39 H 8.604215 7.243386 6.914178 7.064335 7.216232 40 H 6.853872 5.129715 4.619229 4.608392 4.789437 41 H 3.914870 3.808114 2.725537 3.871189 3.833176 42 H 5.362755 6.109097 5.433930 6.185439 6.093722 43 H 4.885503 5.066544 4.698360 5.102180 5.371498 44 H 2.733038 1.090356 2.190397 2.807524 4.226531 45 H 3.308903 1.090305 2.180496 2.762193 4.198953 46 H 6.024521 4.220795 2.782039 2.169592 1.092042 47 H 6.795289 4.715279 3.510897 2.171461 1.092339 48 H 5.800478 4.242342 2.824944 2.174002 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431280 0.000000 18 C 2.226562 1.366001 0.000000 19 C 7.734819 6.613594 5.702102 0.000000 20 C 3.596588 2.537498 1.474668 4.227516 0.000000 21 C 4.716913 3.034736 2.503537 3.719553 1.400268 22 C 5.972894 4.411595 3.775440 2.453545 2.420876 23 C 6.316406 5.202667 4.266705 1.435405 2.792111 24 C 5.538531 4.939374 3.764808 2.453729 2.421040 25 C 4.155933 3.756649 2.486860 3.720020 1.399886 26 C 3.866659 6.243145 5.748468 10.258412 6.749428 27 C 4.882161 7.240779 6.554718 10.497647 7.363724 28 C 6.137824 8.534669 7.908756 11.833428 8.745229 29 C 6.585767 8.991487 8.551254 12.879154 9.539074 30 C 5.874248 8.214324 7.955374 12.693720 9.079875 31 C 4.527877 6.848519 6.598303 11.451100 7.747352 32 H 6.813678 8.024040 7.122062 8.900586 7.202733 33 H 5.697577 7.608619 7.193772 11.236560 8.050658 34 H 2.452040 4.194322 3.174599 7.071687 3.771682 35 H 2.120057 4.267411 4.329160 9.789926 5.699108 36 H 3.489671 1.079784 2.208831 6.611434 2.940122 37 H 4.822866 2.753537 2.729242 4.584707 2.161169 38 H 6.859442 5.077039 4.648556 2.675481 3.403648 39 H 6.179965 5.875696 4.633373 2.675765 3.404000 40 H 3.778801 4.023069 2.686556 4.593500 2.150983 41 H 4.904042 7.143252 6.283151 9.739597 6.905081 42 H 7.650934 10.059283 9.629079 13.897770 10.610954 43 H 6.517895 8.773527 8.655015 13.585608 9.854601 44 H 3.355908 5.095302 4.951042 9.787827 6.059403 45 H 2.579928 3.931349 3.509497 8.029939 4.423733 46 H 2.771808 4.805616 4.202200 8.590312 5.102669 47 H 2.697367 4.500986 4.416648 9.468512 5.611665 48 H 3.440359 5.716443 5.412402 10.249499 6.538379 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407628 1.399718 0.000000 24 C 2.789332 2.426811 1.399166 0.000000 25 C 2.414457 2.789204 2.407531 1.386115 0.000000 26 C 8.005731 9.042222 8.997762 7.904491 6.702392 27 C 8.678566 9.580727 9.337114 8.131329 7.056270 28 C 10.061765 10.964012 10.697580 9.471627 8.421002 29 C 10.818179 11.820116 11.680535 10.510022 9.377886 30 C 10.293809 11.396313 11.419336 10.342922 9.121129 31 C 8.937368 10.064327 10.147567 9.121813 7.867596 32 H 7.961289 8.395239 8.119517 7.370462 6.881828 33 H 9.047484 10.006163 10.069063 9.184759 8.137081 34 H 5.091142 5.977913 5.817949 4.708965 3.526423 35 H 6.793396 8.061459 8.385649 7.534666 6.162444 36 H 2.942663 4.262023 5.272443 5.281618 4.281390 37 H 1.084385 2.133373 3.385674 3.873483 3.402039 38 H 2.146799 1.083859 2.157669 3.408608 3.873038 39 H 3.873306 3.408717 2.157100 1.083981 2.147620 40 H 3.395758 3.872757 3.390709 2.142405 1.083570 41 H 8.238597 9.025825 8.650281 7.391757 6.418547 42 H 11.896169 12.886955 12.719354 11.529185 10.418984 43 H 11.021561 12.176240 12.282599 11.252501 9.997960 44 H 6.996649 8.149012 8.469412 7.717646 6.493485 45 H 5.341960 6.429295 6.724768 6.024515 4.851893 46 H 6.461419 7.448587 7.318942 6.159309 4.927814 47 H 6.816998 7.974620 8.117511 7.145064 5.828658 48 H 7.844019 8.946152 8.937934 7.824558 6.542488 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405782 1.385302 0.000000 29 C 2.825255 2.428924 1.384933 0.000000 30 C 2.443031 2.785957 2.380684 1.390399 0.000000 31 C 1.394889 2.378955 2.720461 2.394089 1.384314 32 H 5.558324 5.490890 6.267543 7.034656 7.088449 33 H 3.051007 3.546365 3.921097 3.901357 3.445869 34 H 3.196722 3.609200 4.993524 5.876999 5.634867 35 H 2.758587 4.040292 4.998821 5.055927 4.099658 36 H 7.296803 8.315979 9.604844 10.031310 9.209675 37 H 8.304508 9.118069 10.486916 11.128974 10.480271 38 H 10.013531 10.596857 11.981032 12.807019 12.337498 39 H 8.131473 8.173856 9.461065 10.592240 10.566776 40 H 5.898017 6.137099 7.480072 8.485820 8.320070 41 H 2.146068 1.081635 2.145969 3.402897 3.867485 42 H 3.908235 3.404929 2.147745 1.083161 2.162197 43 H 3.410143 3.868847 3.377207 2.162176 1.083382 44 H 2.753143 3.993519 4.929165 4.988498 4.059708 45 H 3.461366 4.469029 5.689982 6.121742 5.431177 46 H 3.332418 3.678433 4.770523 5.475877 5.247999 47 H 4.010080 4.742963 5.666573 5.989661 5.425113 48 H 2.668709 3.205945 3.956572 4.270629 3.875137 31 32 33 34 35 31 C 0.000000 32 H 6.397917 0.000000 33 H 2.983417 4.162810 0.000000 34 H 4.434684 5.028167 4.942308 0.000000 35 H 2.824012 7.125570 4.716763 3.490237 0.000000 36 H 7.846203 8.838356 8.537211 5.234598 5.212470 37 H 9.101638 8.418923 9.218662 5.621593 6.806336 38 H 10.990857 9.141795 10.837658 6.998620 8.928188 39 H 9.422170 7.418286 9.465376 4.995733 8.072118 40 H 7.124576 6.528574 7.565291 2.752005 5.623899 41 H 3.367035 5.153525 4.130109 3.169745 4.522762 42 H 3.386794 7.792794 4.663339 6.930435 6.063179 43 H 2.135619 7.880887 3.960683 6.556425 4.572364 44 H 2.822208 5.161142 2.695126 3.633985 2.562075 45 H 4.114060 4.606101 3.796251 2.540207 3.070598 46 H 4.258775 7.390770 6.181487 2.647073 3.061413 47 H 4.432359 8.587032 6.758029 3.887994 2.512299 48 H 3.076378 7.833010 5.641116 3.742189 2.473992 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726876 2.457284 0.000000 39 H 6.291964 4.957423 4.303639 0.000000 40 H 4.747584 4.298179 4.956599 2.472034 0.000000 41 H 8.218988 8.789598 10.064267 7.331805 5.454685 42 H 11.095226 12.212041 13.878371 11.570622 9.507206 43 H 9.719846 11.124345 13.085671 11.528732 9.238397 44 H 5.985337 6.999994 8.945130 8.242398 6.076105 45 H 4.836820 5.447711 7.241236 6.599030 4.561737 46 H 5.816477 6.898905 8.475499 6.380552 4.040494 47 H 5.392961 7.007378 8.908401 7.556063 5.157855 48 H 6.714266 8.125755 9.936627 8.085546 5.700069 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476359 5.985471 4.539471 0.000000 45 H 4.538378 7.176919 6.087837 1.771906 0.000000 46 H 3.518105 6.435693 6.082378 4.762060 4.411718 47 H 4.911892 6.909043 6.005459 4.906314 4.853305 48 H 3.564042 5.171801 4.573232 4.423905 4.756490 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774683 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318866 0.0729682 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4569295786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4144730852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000019 0.000015 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3658 3508. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000004650 0.000003153 0.000004167 2 9 0.000000997 0.000003289 0.000001217 3 9 -0.000002464 -0.000000295 -0.000000014 4 8 -0.000001995 0.000000163 -0.000003377 5 7 -0.000007275 0.000000634 -0.000005437 6 7 0.000002632 -0.000001701 -0.000003053 7 7 -0.000002253 -0.000001399 -0.000001778 8 7 0.000002503 -0.000001982 0.000000029 9 7 -0.000000494 -0.000002742 -0.000002193 10 6 0.000008792 -0.000000844 0.000003801 11 6 0.000003549 -0.000003524 0.000001383 12 6 0.000001238 0.000001446 -0.000000354 13 6 0.000000647 0.000000258 0.000000024 14 6 0.000001151 0.000000328 0.000000193 15 6 -0.000000247 0.000001266 -0.000000172 16 6 0.000002406 0.000000875 0.000004728 17 6 0.000004501 -0.000000354 -0.000005717 18 6 -0.000003090 0.000006165 0.000001352 19 6 0.000001298 -0.000002485 -0.000000703 20 6 -0.000000283 0.000002736 -0.000005239 21 6 0.000000793 0.000000758 -0.000002259 22 6 0.000007504 -0.000006771 0.000001230 23 6 -0.000005297 -0.000000385 0.000000872 24 6 -0.000000663 0.000000826 -0.000001018 25 6 0.000000214 -0.000002034 -0.000001334 26 6 -0.000003409 -0.000000902 0.000003484 27 6 0.000002046 0.000001232 -0.000003296 28 6 0.000000851 -0.000003336 0.000002156 29 6 -0.000005152 0.000001679 0.000000920 30 6 0.000001831 0.000001875 -0.000005436 31 6 -0.000000769 0.000001124 0.000003944 32 1 0.000002963 -0.000002535 -0.000000773 33 1 0.000002629 -0.000001547 0.000002045 34 1 -0.000001067 -0.000003066 0.000003500 35 1 -0.000001785 0.000003284 0.000001040 36 1 0.000000058 0.000001510 0.000000190 37 1 -0.000001304 0.000000721 0.000001534 38 1 0.000001431 -0.000001230 -0.000001108 39 1 -0.000001412 -0.000003417 -0.000001593 40 1 -0.000001274 -0.000001470 0.000000237 41 1 -0.000000906 -0.000000502 -0.000000651 42 1 -0.000000588 0.000001674 0.000000653 43 1 0.000000049 0.000001798 0.000001366 44 1 0.000001876 -0.000001115 0.000001936 45 1 -0.000000263 0.000001182 0.000001602 46 1 -0.000001578 0.000000969 0.000000272 47 1 -0.000002057 0.000002915 0.000001385 48 1 -0.000001682 0.000001778 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008792 RMS 0.000002575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007053 RMS 0.000001726 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= 1.53D-09 DEPred=-4.02D-11 R=-3.82D+01 Trust test=-3.82D+01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00199 0.00289 0.00413 0.00500 Eigenvalues --- 0.00786 0.00851 0.00959 0.01162 0.01493 Eigenvalues --- 0.01572 0.01717 0.01821 0.01888 0.01923 Eigenvalues --- 0.01998 0.02027 0.02085 0.02123 0.02140 Eigenvalues --- 0.02154 0.02165 0.02200 0.02251 0.02298 Eigenvalues --- 0.02350 0.02375 0.02420 0.02774 0.02791 Eigenvalues --- 0.02946 0.03378 0.03769 0.04107 0.04422 Eigenvalues --- 0.04601 0.04926 0.05057 0.05358 0.05503 Eigenvalues --- 0.05692 0.05720 0.06168 0.06324 0.07011 Eigenvalues --- 0.07275 0.08094 0.08484 0.08855 0.10618 Eigenvalues --- 0.11961 0.12051 0.13041 0.13975 0.14183 Eigenvalues --- 0.14719 0.14812 0.15484 0.15612 0.15728 Eigenvalues --- 0.15795 0.15920 0.15963 0.16282 0.17051 Eigenvalues --- 0.17964 0.18276 0.19403 0.19715 0.20163 Eigenvalues --- 0.21140 0.21372 0.21711 0.22079 0.22359 Eigenvalues --- 0.22470 0.22959 0.23575 0.23789 0.23817 Eigenvalues --- 0.24375 0.24772 0.25874 0.26745 0.27148 Eigenvalues --- 0.27600 0.28411 0.28662 0.28973 0.30541 Eigenvalues --- 0.30796 0.31765 0.32612 0.33729 0.34165 Eigenvalues --- 0.34333 0.34513 0.34629 0.34989 0.35076 Eigenvalues --- 0.35329 0.35449 0.35518 0.35550 0.35665 Eigenvalues --- 0.35741 0.35798 0.36136 0.36418 0.36669 Eigenvalues --- 0.36805 0.37635 0.38181 0.39088 0.39929 Eigenvalues --- 0.41183 0.42403 0.43025 0.43256 0.44420 Eigenvalues --- 0.45130 0.45723 0.45954 0.46385 0.47217 Eigenvalues --- 0.48301 0.48998 0.49449 0.50405 0.51351 Eigenvalues --- 0.52034 0.52500 0.53056 0.54224 0.60295 Eigenvalues --- 0.61566 0.64051 1.27761 Eigenvalue 1 is 2.98D-09 Eigenvector: D73 D74 D17 D18 D36 1 0.33640 0.33506 0.21653 0.19669 0.19543 D75 D76 D33 D30 D19 1 0.18940 0.18805 0.18018 0.17871 0.17290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-1.28904395D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01084 0.22979 0.02451 0.32676 0.40810 Iteration 1 RMS(Cart)= 0.00007132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24650 0.00000 -0.00001 0.00000 -0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84122 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55561 0.00000 0.00001 0.00000 0.00001 2.55562 R8 2.54001 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73586 0.00000 -0.00001 0.00000 -0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56896 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60718 -0.00001 -0.00001 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 -0.00001 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 -0.00001 -0.00001 0.00000 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04919 0.00000 0.00001 0.00000 0.00001 2.04920 R37 2.64508 -0.00001 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00001 0.00000 0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00000 0.00001 0.00000 0.00001 2.61715 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00001 0.00000 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 -0.00001 -0.00001 0.00000 -0.00001 1.56336 A2 1.86042 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0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.510574D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927899 6.677681 2 9 0 -2.006175 10.812525 2.835529 3 9 0 2.413173 9.468310 0.000844 4 8 0 1.073031 8.393384 4.472320 5 7 0 1.116865 11.170571 5.083987 6 7 0 2.152646 10.907530 5.912772 7 7 0 2.697542 12.553305 4.461008 8 7 0 -0.511491 7.358094 6.486378 9 7 0 3.790007 4.281196 11.977998 10 6 0 3.071314 11.761256 5.500730 11 6 0 1.461843 12.147082 4.227217 12 6 0 -0.104895 10.396310 5.145681 13 6 0 -0.064356 9.169079 4.193961 14 6 0 -1.365210 8.319712 4.372525 15 6 0 -1.374018 7.104571 3.433818 16 6 0 -1.499541 7.859480 5.800689 17 6 0 -2.209290 7.235587 8.040794 18 6 0 -0.891020 7.006884 7.765462 19 6 0 2.997882 4.743543 11.268002 20 6 0 0.109587 6.428522 8.681389 21 6 0 -0.108407 6.397940 10.064248 22 6 0 0.832844 5.842978 10.916278 23 6 0 2.017455 5.315498 10.389353 24 6 0 2.251144 5.348223 9.010228 25 6 0 1.300413 5.902017 8.167177 26 6 0 0.063030 9.652207 2.751846 27 6 0 1.188623 9.324929 1.997862 28 6 0 1.314191 9.798905 0.702243 29 6 0 0.354151 10.599531 0.106112 30 6 0 -0.774458 10.932163 0.846918 31 6 0 -0.898440 10.457620 2.141437 32 1 0 4.042953 11.818895 5.970658 33 1 0 0.791064 12.526718 3.470013 34 1 0 0.903507 7.945445 5.320819 35 1 0 -2.219672 8.957454 4.136195 36 1 0 -2.757835 7.021999 8.946007 37 1 0 -1.011530 6.825034 10.485981 38 1 0 0.658267 5.824788 11.985829 39 1 0 3.169743 4.939619 8.604970 40 1 0 1.475128 5.923617 7.098005 41 1 0 1.961687 8.704691 2.431003 42 1 0 0.486809 10.952854 -0.909172 43 1 0 -1.557582 11.555490 0.432314 44 1 0 -0.946564 11.044991 4.901396 45 1 0 -0.209754 10.061714 6.178066 46 1 0 -0.495106 6.482279 3.614984 47 1 0 -2.270849 6.503545 3.600146 48 1 0 -1.365171 7.427021 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904775 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648879 4.244153 4.790150 0.000000 5 N 5.472196 3.864859 5.515110 2.844086 0.000000 6 N 5.994991 5.174383 6.090165 3.092152 1.352375 7 N 7.660883 5.272328 5.430572 4.465883 2.190570 8 N 2.553165 5.243650 7.420837 2.763868 4.376440 9 N 9.348775 12.642734 13.124558 8.979268 10.106264 10 C 7.270111 5.812425 5.994955 4.048868 2.083856 11 C 6.606890 3.967995 5.093434 3.781733 1.344112 12 C 4.096417 3.020745 5.802688 2.419222 1.447751 13 C 4.035561 2.883906 4.879540 1.404576 2.488654 14 C 2.848970 2.997884 5.891269 2.441395 3.846332 15 C 3.717700 3.808740 5.631641 2.954247 5.045782 16 C 1.733180 4.215368 7.178848 2.944103 4.280486 17 C 1.717968 6.319060 9.539025 4.984790 5.940548 18 C 2.539572 6.326983 8.790085 4.077336 5.343988 19 C 8.191496 11.531684 12.231686 7.950326 9.115205 20 C 3.986024 7.607234 9.481491 4.743961 6.036799 21 C 4.704242 8.680118 10.819317 6.053697 7.005876 22 C 6.078560 9.902268 11.609787 6.934468 7.904399 23 C 6.760531 10.171881 11.194801 6.736216 7.952349 24 C 6.292494 9.279562 9.908096 5.590489 7.113487 25 C 4.975472 7.967000 8.980294 4.462128 6.107161 26 C 5.265369 2.373805 3.622844 2.358976 2.975714 27 C 6.429426 3.622342 2.346947 2.646522 3.596625 28 C 7.599838 4.074698 1.344996 4.030772 4.595659 29 C 7.843843 3.614723 2.351661 4.944455 5.068239 30 C 6.924224 2.342225 3.608281 4.796056 4.646148 31 C 5.600336 1.354548 4.065421 3.685212 3.637080 32 H 8.071117 6.887217 6.619675 4.774891 3.125461 33 H 6.764365 3.341492 4.901043 4.262461 2.133118 34 H 4.125937 4.781533 5.735881 0.974340 3.240841 35 H 2.849037 2.275654 6.230999 3.357536 4.114447 36 H 2.453815 7.229870 10.617895 6.047322 6.865796 37 H 4.432299 8.684400 11.342556 6.555092 7.252261 38 H 6.777206 10.756615 12.648906 7.951260 8.742033 39 H 7.114942 9.724587 9.752560 5.779575 7.445562 40 H 4.914985 7.361358 7.988396 3.627072 5.631621 41 H 6.571574 4.511156 2.587011 2.248020 3.719221 42 H 8.878010 4.500828 2.596705 5.987904 6.030118 43 H 7.363705 2.555127 4.506593 5.765474 5.379487 44 H 4.130246 2.333371 6.147289 3.360638 2.075295 45 H 3.542410 3.868255 6.737205 2.708954 2.046092 46 H 4.208194 4.652087 5.516926 2.616562 5.170735 47 H 3.467184 4.384290 6.609453 3.938745 5.954789 48 H 4.613282 3.474305 4.914473 3.348681 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474947 6.433525 0.000000 9 N 9.131058 11.230602 7.624177 0.000000 10 C 1.320067 1.359437 5.761583 9.920828 0.000000 11 C 2.203360 1.321600 5.650864 11.285704 2.088324 12 C 2.438497 3.602091 3.345675 9.962200 3.475262 13 C 3.300246 4.376344 2.955465 9.966882 4.273109 14 C 4.630819 5.868313 2.474251 10.036388 5.727113 15 C 5.748485 6.879057 3.182192 10.375047 6.761496 16 C 4.758323 6.437565 1.302996 8.884963 6.017188 17 C 6.085896 8.072793 2.305154 7.760255 7.403944 18 C 5.283125 7.386474 1.379655 6.861986 6.590385 19 C 8.208998 10.364254 6.481937 1.159880 9.083783 20 C 5.648083 7.875411 2.463314 5.387405 6.879424 21 C 6.533262 8.783972 3.726329 4.831219 7.726674 22 C 7.240624 9.496110 4.871019 3.508736 8.328561 23 C 7.164418 9.380494 5.079467 2.595287 8.158251 24 C 6.364733 8.532754 4.247535 3.509174 7.356375 25 C 5.555521 7.741273 2.868492 4.831924 6.676580 26 C 3.991714 4.275308 4.420379 11.307519 4.588488 27 C 4.331338 4.332013 5.187061 11.480834 4.663722 28 C 5.392742 4.860935 6.538110 12.795210 5.473918 29 C 6.086604 5.317314 7.208608 13.880494 6.150974 30 C 5.850763 5.267308 6.681813 13.746659 6.093876 31 C 4.871808 4.764807 5.351197 12.525481 5.361274 32 H 2.099333 2.151403 6.395911 9.642045 1.080850 33 H 3.231524 2.148821 6.124523 12.221624 3.147901 34 H 3.268747 5.018985 1.925027 8.128754 4.392286 35 H 5.106485 6.100380 3.316503 10.930576 6.141482 36 H 6.957780 8.970602 3.347954 7.718757 8.264955 37 H 6.898770 9.103329 4.065835 5.634890 8.117182 38 H 8.059123 10.298278 5.827807 3.491495 9.117071 39 H 6.625586 8.681222 4.887631 3.492215 7.495381 40 H 5.167514 7.238841 2.525563 5.645400 6.259164 41 H 4.124522 4.412962 4.937205 10.679661 4.471810 42 H 7.022534 6.023920 8.283300 14.882919 6.958450 43 H 6.649892 5.944080 7.440707 14.656564 6.867158 44 H 3.262956 3.968433 4.036665 10.874848 4.124995 45 H 2.523236 4.196271 2.737821 9.113270 3.756679 46 H 5.645641 6.911303 3.002036 9.651267 6.644019 47 H 6.656623 7.875633 3.486535 10.576446 7.732687 48 H 6.074297 6.860935 4.184700 11.331232 6.938517 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760474 2.549201 1.563820 0.000000 15 C 5.839393 3.921313 2.560317 1.535518 0.000000 16 C 5.443265 2.968093 2.521186 1.506490 2.487514 17 C 7.221036 4.774968 4.810120 3.917141 4.683917 18 C 6.669092 4.355393 4.256064 3.668841 4.359584 19 C 10.331721 8.891783 8.888460 8.909162 9.276982 20 C 7.373613 5.318888 5.260981 4.931322 5.495010 21 C 8.342017 6.338712 6.491642 6.137464 6.787024 22 C 9.213083 7.410261 7.553638 7.333918 7.902472 23 C 9.216896 7.603625 7.587286 7.527944 7.942439 24 C 8.350130 6.780031 6.569391 6.589086 6.879165 25 C 7.385810 5.594908 5.321911 5.229740 5.568071 26 C 3.218353 2.512435 1.526216 2.538112 3.003438 27 C 3.606830 3.567886 2.533198 3.629263 3.682266 28 C 4.238063 4.702641 3.806463 4.778930 4.684806 29 C 4.539317 5.064511 4.351074 5.133815 5.125909 30 C 4.231252 4.383471 3.849079 4.427617 4.658539 31 C 3.574310 3.107886 2.562985 3.125105 3.624826 32 H 3.132000 4.461948 5.200785 6.636757 7.616035 33 H 1.080474 2.854688 3.539715 4.812790 5.838542 34 H 4.377380 2.655990 1.924538 2.487251 3.074892 35 H 4.871916 2.749845 2.166451 1.092095 2.154447 36 H 8.144884 5.732935 5.869133 4.953806 5.683836 37 H 8.579854 6.488050 6.780944 6.303451 7.067003 38 H 10.040578 8.262497 8.509975 8.263263 8.882845 39 H 8.604021 7.243301 6.914096 7.064306 7.216204 40 H 6.853694 5.129622 4.619145 4.608366 4.789421 41 H 3.914880 3.808124 2.725531 3.871170 3.833138 42 H 5.362776 6.109100 5.433931 6.185446 6.093728 43 H 4.885509 5.066540 4.698369 5.102208 5.371536 44 H 2.733047 1.090353 2.190389 2.807511 4.226513 45 H 3.308898 1.090306 2.180507 2.762178 4.198941 46 H 6.024489 4.220774 2.782023 2.169587 1.092042 47 H 6.795272 4.715257 3.510883 2.171454 1.092338 48 H 5.800465 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734816 6.613607 5.702110 0.000000 20 C 3.596577 2.537500 1.474666 4.227525 0.000000 21 C 4.716914 3.034753 2.503540 3.719555 1.400270 22 C 5.972900 4.411614 3.775450 2.453540 2.420886 23 C 6.316402 5.202676 4.266711 1.435407 2.792118 24 C 5.538518 4.939373 3.764810 2.453731 2.421042 25 C 4.155920 3.756647 2.486863 3.720024 1.399888 26 C 3.866645 6.243113 5.748416 10.258326 6.749355 27 C 4.882137 7.240731 6.554652 10.497524 7.363628 28 C 6.137801 8.534626 7.908691 11.833290 8.745131 29 C 6.585762 8.991469 8.551211 12.879040 9.538999 30 C 5.874264 8.214333 7.955354 12.693643 9.079827 31 C 4.527890 6.848521 6.598280 11.451035 7.747304 32 H 6.813596 8.023884 7.121859 8.900261 7.202468 33 H 5.697546 7.608563 7.193668 11.236391 8.050518 34 H 2.452000 4.194242 3.174509 7.071603 3.771577 35 H 2.120065 4.267414 4.329159 9.789922 5.699099 36 H 3.489656 1.079783 2.208826 6.611453 2.940128 37 H 4.822881 2.753565 2.729252 4.584708 2.161175 38 H 6.859451 5.077060 4.648564 2.675475 3.403655 39 H 6.179950 5.875692 4.633374 2.675765 3.404001 40 H 3.778789 4.023064 2.686563 4.593498 2.150985 41 H 4.904004 7.143183 6.283067 9.739453 6.904965 42 H 7.650934 10.059270 9.629038 13.897647 10.610878 43 H 6.517922 8.773554 8.655009 13.585544 9.854567 44 H 3.355889 5.095277 4.950987 9.787777 6.059339 45 H 2.579883 3.931271 3.509407 8.029901 4.423651 46 H 2.771801 4.805590 4.202193 8.590276 5.102646 47 H 2.697382 4.501003 4.416688 9.468535 5.611696 48 H 3.440365 5.716444 5.412406 10.249468 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042166 8.997685 7.904395 6.702302 27 C 8.678487 9.580642 9.337003 8.131200 7.056152 28 C 10.061683 10.963920 10.697458 9.471487 8.420877 29 C 10.818123 11.820051 11.680438 10.509904 9.377783 30 C 10.293783 11.396281 11.419272 10.342837 9.121056 31 C 8.937342 10.064298 10.147512 9.121738 7.867530 32 H 7.961032 8.394971 8.119218 7.370154 6.881546 33 H 9.047370 10.006047 10.068912 9.184585 8.136919 34 H 5.091057 5.977836 5.817864 4.708867 3.526314 35 H 6.793405 8.061472 8.385647 7.534649 6.162427 36 H 2.942683 4.262046 5.272456 5.281621 4.281392 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025717 8.650149 7.391608 6.418408 42 H 11.896111 12.886886 12.719251 11.529062 10.418878 43 H 11.021550 12.176223 12.282549 11.252429 9.997900 44 H 6.996615 8.148989 8.469367 7.717577 6.493413 45 H 5.341902 6.429260 6.724728 6.024463 4.851829 46 H 6.461397 7.448560 7.318908 6.159272 4.927784 47 H 6.817032 7.974650 8.117533 7.145081 5.828681 48 H 7.844015 8.946142 8.937908 7.824521 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558334 5.490918 6.267591 7.034700 7.088474 33 H 3.051001 3.546369 3.921119 3.901381 3.445881 34 H 3.196726 3.609198 4.993517 5.877000 5.634877 35 H 2.758592 4.040295 4.998825 5.055942 4.099691 36 H 7.296773 8.315932 9.604803 10.031297 9.209691 37 H 8.304482 9.118021 10.486868 11.128952 10.480279 38 H 10.013485 10.596781 11.980950 12.806964 12.337477 39 H 8.131372 8.173718 9.460910 10.592108 10.566678 40 H 5.897923 6.136975 7.479941 8.485713 8.319992 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753124 3.993513 4.929161 4.988491 4.059698 45 H 3.461371 4.469051 5.690001 6.121753 5.431180 46 H 3.332411 3.678408 4.770495 5.475872 5.248018 47 H 4.010072 4.742938 5.666546 5.989657 5.425137 48 H 2.668699 3.205915 3.956540 4.270622 3.875160 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983404 4.162814 0.000000 34 H 4.434694 5.028124 4.942285 0.000000 35 H 2.824043 7.125558 4.716776 3.490235 0.000000 36 H 7.846211 8.838192 8.537161 5.234517 5.212475 37 H 9.101642 8.418705 9.218587 5.621529 6.806364 38 H 10.990839 9.141538 10.837556 6.998550 8.928207 39 H 9.422086 7.417988 9.465198 4.995645 8.072096 40 H 7.124506 6.528319 7.565131 2.751896 5.623880 41 H 3.367036 5.153551 4.130107 3.169737 4.522757 42 H 3.386796 7.792833 4.663355 6.930435 6.063200 43 H 2.135623 7.880903 3.960687 6.556437 4.572405 44 H 2.822179 5.161156 2.695130 3.633987 2.562059 45 H 4.114050 4.606107 3.796239 2.540240 3.070569 46 H 4.258798 7.390714 6.181463 2.647044 3.061418 47 H 4.432387 8.586989 6.758022 3.887972 2.512297 48 H 3.076407 7.832983 5.641110 3.742171 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726901 2.457287 0.000000 39 H 6.291963 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789527 10.064166 7.331646 5.454541 42 H 11.095219 12.212020 13.878311 11.570481 9.507097 43 H 9.719882 11.124369 13.085666 11.528645 9.238331 44 H 5.985319 6.999989 8.945122 8.242330 6.076031 45 H 4.836743 5.447666 7.241210 6.598994 4.561684 46 H 5.816446 6.898896 8.475471 6.380507 4.040465 47 H 5.392975 7.007421 8.908429 7.556068 5.157875 48 H 6.714268 8.125771 9.936620 8.085496 5.700035 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476356 5.985462 4.539454 0.000000 45 H 4.538407 7.176927 6.087830 1.771894 0.000000 46 H 3.518061 6.435696 6.082410 4.762038 4.411708 47 H 4.911853 6.909050 6.005502 4.906293 4.853282 48 H 3.563998 5.171805 4.573273 4.423884 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4667080797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242513512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000002111 0.000001097 2 9 0.000000453 0.000001709 0.000001230 3 9 -0.000001501 -0.000000603 -0.000000746 4 8 -0.000000405 -0.000000324 -0.000000504 5 7 0.000001770 -0.000000298 0.000000025 6 7 0.000001709 -0.000001260 -0.000000405 7 7 0.000002142 -0.000001405 -0.000000454 8 7 -0.000000665 0.000000385 0.000000408 9 7 -0.000000025 -0.000003226 -0.000001845 10 6 0.000001968 -0.000001816 -0.000000603 11 6 0.000001720 -0.000000674 -0.000000085 12 6 0.000001136 0.000000492 0.000000528 13 6 -0.000000177 0.000000561 0.000000259 14 6 -0.000000653 0.000001311 0.000000525 15 6 -0.000001771 0.000001469 0.000000456 16 6 -0.000000256 0.000001160 0.000000776 17 6 0.000000261 0.000001356 0.000000853 18 6 0.000000196 0.000000309 0.000000013 19 6 -0.000000226 -0.000002332 -0.000001800 20 6 -0.000000014 -0.000000268 -0.000000122 21 6 0.000000452 -0.000000381 -0.000000073 22 6 0.000000468 -0.000001032 -0.000000537 23 6 0.000000124 -0.000001807 -0.000001080 24 6 -0.000000520 -0.000001747 -0.000000979 25 6 -0.000000627 -0.000000975 -0.000000881 26 6 -0.000000261 0.000000354 0.000000070 27 6 -0.000001059 -0.000000068 -0.000000087 28 6 -0.000001169 0.000000098 -0.000000189 29 6 -0.000000791 0.000000589 0.000000145 30 6 -0.000000416 0.000001264 0.000001051 31 6 -0.000000164 0.000001394 0.000000696 32 1 0.000002317 -0.000002455 -0.000001072 33 1 0.000001815 0.000000018 0.000000372 34 1 -0.000000510 -0.000000347 -0.000000320 35 1 -0.000000293 0.000001850 0.000001057 36 1 0.000000499 0.000001505 0.000001089 37 1 0.000001022 0.000000178 0.000000274 38 1 0.000000981 -0.000001067 -0.000000475 39 1 -0.000001049 -0.000002240 -0.000001583 40 1 -0.000001060 -0.000000963 -0.000000713 41 1 -0.000001056 -0.000000635 -0.000000582 42 1 -0.000001006 0.000000749 0.000000257 43 1 -0.000000118 0.000001852 0.000001184 44 1 0.000001482 0.000000793 0.000000895 45 1 0.000001230 0.000000292 0.000000477 46 1 -0.000001936 0.000000687 0.000000046 47 1 -0.000002015 0.000001942 0.000000778 48 1 -0.000001931 0.000001497 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000346 RMS 0.000000087 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= -1.51D-09 DEPred=-1.51D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00041 0.00114 0.00442 0.00510 Eigenvalues --- 0.00578 0.00755 0.00914 0.01144 0.01214 Eigenvalues --- 0.01464 0.01525 0.01746 0.01831 0.01911 Eigenvalues --- 0.01951 0.02013 0.02081 0.02121 0.02150 Eigenvalues --- 0.02177 0.02180 0.02220 0.02241 0.02266 Eigenvalues --- 0.02288 0.02376 0.02498 0.02694 0.02780 Eigenvalues --- 0.02865 0.03375 0.03811 0.04172 0.04412 Eigenvalues --- 0.04542 0.04847 0.04944 0.05196 0.05427 Eigenvalues --- 0.05509 0.05559 0.06355 0.06969 0.07203 Eigenvalues --- 0.07752 0.08445 0.08787 0.09463 0.10711 Eigenvalues --- 0.11597 0.12386 0.13187 0.13712 0.14299 Eigenvalues --- 0.14460 0.14552 0.15383 0.15447 0.15761 Eigenvalues --- 0.15793 0.15872 0.16044 0.16100 0.16360 Eigenvalues --- 0.17444 0.17747 0.18548 0.19120 0.20016 Eigenvalues --- 0.20724 0.20968 0.21260 0.21548 0.22368 Eigenvalues --- 0.22458 0.22732 0.23106 0.23572 0.23948 Eigenvalues --- 0.24736 0.25043 0.26048 0.26557 0.27095 Eigenvalues --- 0.27272 0.28022 0.28938 0.29486 0.30378 Eigenvalues --- 0.30625 0.32143 0.33505 0.34152 0.34228 Eigenvalues --- 0.34459 0.34615 0.34760 0.35125 0.35205 Eigenvalues --- 0.35324 0.35392 0.35480 0.35605 0.35660 Eigenvalues --- 0.35730 0.35993 0.36289 0.36536 0.36831 Eigenvalues --- 0.37166 0.37837 0.38374 0.39968 0.40178 Eigenvalues --- 0.41377 0.42921 0.43736 0.44026 0.44662 Eigenvalues --- 0.44915 0.45707 0.46710 0.47108 0.47547 Eigenvalues --- 0.48308 0.48811 0.49121 0.50200 0.51843 Eigenvalues --- 0.52808 0.53962 0.54475 0.56590 0.59121 Eigenvalues --- 0.63705 0.66092 1.27036 Eigenvalue 1 is 5.84D-11 Eigenvector: D30 D36 D33 D31 D37 1 0.28398 0.26956 0.25516 0.22989 0.21547 D32 D34 D38 D35 D67 1 0.21285 0.20107 0.19843 0.18403 -0.17005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-3.53733029D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86975 0.02027 0.10168 0.07397 -0.06567 Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13882 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10883 D107 -3.13279 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.055852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927942 6.677695 2 9 0 -2.006172 10.812513 2.835528 3 9 0 2.413185 9.468315 0.000850 4 8 0 1.073038 8.393386 4.472333 5 7 0 1.116859 11.170595 5.083973 6 7 0 2.152660 10.907568 5.912739 7 7 0 2.697500 12.553360 4.460972 8 7 0 -0.511485 7.358103 6.486385 9 7 0 3.789970 4.281121 11.977997 10 6 0 3.071307 11.761312 5.500682 11 6 0 1.461804 12.147116 4.227202 12 6 0 -0.104889 10.396312 5.145685 13 6 0 -0.064346 9.169081 4.193966 14 6 0 -1.365201 8.319713 4.372529 15 6 0 -1.374000 7.104561 3.433834 16 6 0 -1.499533 7.859494 5.800696 17 6 0 -2.209278 7.235620 8.040806 18 6 0 -0.891013 7.006893 7.765468 19 6 0 2.997860 4.743493 11.268002 20 6 0 0.109587 6.428516 8.681393 21 6 0 -0.108406 6.397936 10.064252 22 6 0 0.832837 5.842956 10.916279 23 6 0 2.017441 5.315463 10.389354 24 6 0 2.251130 5.348191 9.010229 25 6 0 1.300404 5.901995 8.167180 26 6 0 0.063039 9.652206 2.751849 27 6 0 1.188637 9.324937 1.997868 28 6 0 1.314201 9.798906 0.702247 29 6 0 0.354152 10.599516 0.106110 30 6 0 -0.774458 10.932147 0.846914 31 6 0 -0.898434 10.457612 2.141437 32 1 0 4.042952 11.818968 5.970596 33 1 0 0.791004 12.526740 3.470012 34 1 0 0.903515 7.945438 5.320827 35 1 0 -2.219662 8.957453 4.136191 36 1 0 -2.757821 7.022042 8.946023 37 1 0 -1.011525 6.825041 10.485984 38 1 0 0.658261 5.824761 11.985831 39 1 0 3.169725 4.939576 8.604970 40 1 0 1.475118 5.923597 7.098007 41 1 0 1.961706 8.704709 2.431014 42 1 0 0.486806 10.952833 -0.909178 43 1 0 -1.557587 11.555465 0.432307 44 1 0 -0.946568 11.044983 4.901409 45 1 0 -0.209730 10.061714 6.178070 46 1 0 -0.495095 6.482265 3.615018 47 1 0 -2.270838 6.503543 3.600153 48 1 0 -1.365135 7.427003 2.390273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904753 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648869 4.244154 4.790159 0.000000 5 N 5.472178 3.864848 5.515103 2.844102 0.000000 6 N 5.994994 5.174374 6.090136 3.092162 1.352376 7 N 7.660863 5.272300 5.430564 4.465914 2.190570 8 N 2.553165 5.243643 7.420839 2.763862 4.376455 9 N 9.348776 12.642748 13.124579 8.979278 10.106332 10 C 7.270109 5.812405 5.994924 4.048889 2.083857 11 C 6.606859 3.967969 5.093442 3.781762 1.344112 12 C 4.096391 3.020749 5.802689 2.419221 1.447753 13 C 4.035550 2.883905 4.879542 1.404577 2.488658 14 C 2.848969 2.997877 5.891270 2.441392 3.846336 15 C 3.717711 3.808742 5.631650 2.954242 5.045787 16 C 1.733179 4.215356 7.178850 2.944098 4.280489 17 C 1.717970 6.319045 9.539024 4.984779 5.940545 18 C 2.539575 6.326976 8.790086 4.077327 5.344004 19 C 8.191498 11.531693 12.231701 7.950332 9.115263 20 C 3.986026 7.607234 9.481497 4.743959 6.036832 21 C 4.704242 8.680118 10.819321 6.053692 7.005906 22 C 6.078561 9.902273 11.609795 6.934467 7.904442 23 C 6.760533 10.171887 11.194811 6.736219 7.952401 24 C 6.292497 9.279567 9.908108 5.590493 7.113540 25 C 4.975475 7.967003 8.980304 4.462132 6.107209 26 C 5.265360 2.373804 3.622844 2.358981 2.975708 27 C 6.429423 3.622341 2.346947 2.646530 3.596616 28 C 7.599833 4.074698 1.344996 4.030780 4.595650 29 C 7.843831 3.614723 2.351661 4.944463 5.068232 30 C 6.924208 2.342224 3.608282 4.796062 4.646138 31 C 5.600320 1.354547 4.065421 3.685215 3.637069 32 H 8.071124 6.887198 6.619636 4.774913 3.125461 33 H 6.764317 3.341457 4.901074 4.262489 2.133116 34 H 4.125933 4.781538 5.735888 0.974340 3.240872 35 H 2.849037 2.275642 6.230995 3.357534 4.114445 36 H 2.453818 7.229854 10.617894 6.047311 6.865790 37 H 4.432295 8.684396 11.342556 6.555083 7.252281 38 H 6.777207 10.756622 12.648914 7.951260 8.742076 39 H 7.114946 9.724595 9.752575 5.779584 7.445621 40 H 4.914987 7.361359 7.988406 3.627077 5.631666 41 H 6.571577 4.511155 2.587011 2.248029 3.719214 42 H 8.877998 4.500828 2.596706 5.987912 6.030111 43 H 7.363686 2.555128 4.506593 5.765479 5.379478 44 H 4.130200 2.333381 6.147300 3.360638 2.075292 45 H 3.542393 3.868267 6.737200 2.708940 2.046095 46 H 4.208196 4.652097 5.516956 2.616565 5.170751 47 H 3.467207 4.384281 6.609457 3.938745 5.954795 48 H 4.613295 3.474313 4.914468 3.348665 5.237442 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474980 6.433551 0.000000 9 N 9.131152 11.230721 7.624181 0.000000 10 C 1.320068 1.359438 5.761619 9.920954 0.000000 11 C 2.203360 1.321600 5.650878 11.285790 2.088324 12 C 2.438500 3.602092 3.345671 9.962228 3.475264 13 C 3.300248 4.376349 2.955463 9.966898 4.273112 14 C 4.630830 5.868315 2.474249 10.036391 5.727122 15 C 5.748493 6.879065 3.182182 10.375024 6.761504 16 C 4.758342 6.437571 1.302997 8.884967 6.017205 17 C 6.085916 8.072796 2.305152 7.760252 7.403964 18 C 5.283163 7.386502 1.379653 6.861985 6.590427 19 C 8.209082 10.364357 6.481940 1.159879 9.083895 20 C 5.648142 7.875466 2.463316 5.387404 6.879492 21 C 6.533319 8.784025 3.726329 4.831218 7.726741 22 C 7.240694 9.496183 4.871020 3.508733 8.328648 23 C 7.164496 9.380583 5.079469 2.595287 8.158352 24 C 6.364811 8.532845 4.247538 3.509175 7.356475 25 C 5.555593 7.741351 2.868496 4.831925 6.676668 26 C 3.991701 4.275298 4.420378 11.307536 4.588473 27 C 4.331313 4.332004 5.187063 11.480853 4.663697 28 C 5.392715 4.860920 6.538111 12.795230 5.473887 29 C 6.086581 5.317293 7.208606 13.880514 6.150944 30 C 5.850744 5.267280 6.681809 13.746678 6.093847 31 C 4.871792 4.764782 5.351192 12.525498 5.361250 32 H 2.099333 2.151404 6.395956 9.642199 1.080850 33 H 3.231523 2.148822 6.124524 12.221696 3.147902 34 H 3.268783 5.019032 1.925023 8.128761 4.392330 35 H 5.106493 6.100370 3.316504 10.930585 6.141482 36 H 6.957798 8.970602 3.347952 7.718749 8.264973 37 H 6.898816 9.103366 4.065832 5.634890 8.117235 38 H 8.059194 10.298352 5.827808 3.491489 9.117158 39 H 6.625667 8.681326 4.887636 3.492216 7.495489 40 H 5.167581 7.238917 2.525565 5.645402 6.259247 41 H 4.124496 4.412962 4.937212 10.679680 4.471789 42 H 7.022512 6.023899 8.283297 14.882940 6.958419 43 H 6.649876 5.944048 7.440701 14.656582 6.867129 44 H 3.262957 3.968427 4.036649 10.874867 4.124994 45 H 2.523244 4.196274 2.737814 9.113287 3.756686 46 H 5.645657 6.911331 3.002017 9.651229 6.644042 47 H 6.656638 7.875638 3.486535 10.576428 7.732700 48 H 6.074289 6.860928 4.184686 11.331202 6.938508 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346481 1.553548 0.000000 14 C 4.760471 2.549200 1.563820 0.000000 15 C 5.839399 3.921314 2.560319 1.535520 0.000000 16 C 5.443262 2.968083 2.521182 1.506489 2.487513 17 C 7.221025 4.774951 4.810112 3.917139 4.683915 18 C 6.669105 4.355389 4.256061 3.668839 4.359572 19 C 10.331794 8.891804 8.888471 8.909163 9.276960 20 C 7.373649 5.318895 5.260984 4.931322 5.494993 21 C 8.342049 6.338716 6.491644 6.137464 6.787009 22 C 9.213131 7.410273 7.553644 7.333919 7.902453 23 C 9.216958 7.603642 7.587294 7.527945 7.942418 24 C 8.350196 6.780048 6.569401 6.589086 6.879142 25 C 7.385866 5.594924 5.321919 5.229740 5.568049 26 C 3.218351 2.512437 1.526216 2.538111 3.003444 27 C 3.606833 3.567885 2.533200 3.629266 3.682278 28 C 4.238064 4.702643 3.806464 4.778930 4.684814 29 C 4.539313 5.064517 4.351075 5.133811 5.125911 30 C 4.231237 4.383477 3.849079 4.427612 4.658542 31 C 3.574292 3.107890 2.562985 3.125101 3.624832 32 H 3.132001 4.461951 5.200790 6.636770 7.616046 33 H 1.080474 2.854685 3.539719 4.812778 5.838542 34 H 4.377420 2.656001 1.924545 2.487252 3.074881 35 H 4.871901 2.749847 2.166451 1.092095 2.154450 36 H 8.144869 5.732916 5.869125 4.953805 5.683837 37 H 8.579871 6.488047 6.780941 6.303448 7.066989 38 H 10.040626 8.262510 8.509982 8.263265 8.882828 39 H 8.604097 7.243322 6.914108 7.064307 7.216180 40 H 6.853750 5.129636 4.619152 4.608363 4.789396 41 H 3.914890 3.808120 2.725533 3.871177 3.833152 42 H 5.362773 6.109106 5.433932 6.185441 6.093730 43 H 4.885489 5.066547 4.698369 5.102201 5.371537 44 H 2.733040 1.090353 2.190388 2.807501 4.226512 45 H 3.308900 1.090306 2.180505 2.762183 4.198941 46 H 6.024514 4.220778 2.782033 2.169590 1.092042 47 H 6.795272 4.715258 3.510885 2.171455 1.092338 48 H 5.800462 4.242324 2.824924 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734820 6.613605 5.702110 0.000000 20 C 3.596579 2.537499 1.474666 4.227525 0.000000 21 C 4.716915 3.034750 2.503540 3.719554 1.400269 22 C 5.972903 4.411612 3.775450 2.453538 2.420886 23 C 6.316405 5.202675 4.266710 1.435407 2.792118 24 C 5.538522 4.939373 3.764810 2.453733 2.421042 25 C 4.155923 3.756647 2.486862 3.720024 1.399888 26 C 3.866641 6.243106 5.748414 10.258338 6.749358 27 C 4.882138 7.240729 6.554652 10.497537 7.363634 28 C 6.137801 8.534623 7.908691 11.833304 8.745136 29 C 6.585756 8.991461 8.551207 12.879054 9.539001 30 C 5.874256 8.214322 7.955349 12.693655 9.079828 31 C 4.527882 6.848511 6.598275 11.451046 7.747306 32 H 6.813621 8.023915 7.121912 8.900397 7.202552 33 H 5.697529 7.608535 7.193666 11.236450 8.050538 34 H 2.452000 4.194235 3.174503 7.071607 3.771575 35 H 2.120065 4.267416 4.329162 9.789929 5.699104 36 H 3.489656 1.079784 2.208826 6.611447 2.940124 37 H 4.822879 2.753558 2.729249 4.584709 2.161173 38 H 6.859454 5.077058 4.648564 2.675471 3.403655 39 H 6.179955 5.875693 4.633374 2.675766 3.404002 40 H 3.778791 4.023064 2.686561 4.593500 2.150984 41 H 4.904011 7.143186 6.283071 9.739467 6.904973 42 H 7.650928 10.059262 9.629034 13.897662 10.610881 43 H 6.517912 8.773541 8.655003 13.585557 9.854568 44 H 3.355865 5.095243 4.950969 9.787788 6.059333 45 H 2.579878 3.931257 3.509402 8.029913 4.423654 46 H 2.771794 4.805576 4.202168 8.590240 5.102615 47 H 2.697389 4.501014 4.416687 9.468520 5.611689 48 H 3.440364 5.716444 5.412394 10.249441 6.538347 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789203 2.407533 1.386114 0.000000 26 C 8.005679 9.042173 8.997694 7.904404 6.702310 27 C 8.678490 9.580649 9.337013 8.131212 7.056162 28 C 10.061686 10.963927 10.697469 9.471497 8.420886 29 C 10.818125 11.820058 11.680447 10.509914 9.377790 30 C 10.293784 11.396287 11.419281 10.342845 9.121062 31 C 8.937344 10.064304 10.147520 9.121746 7.867536 32 H 7.961116 8.395078 8.119340 7.370275 6.881651 33 H 9.047385 10.006079 10.068960 9.184637 8.136961 34 H 5.091053 5.977835 5.817865 4.708869 3.526316 35 H 6.793411 8.061479 8.385653 7.534653 6.162431 36 H 2.942676 4.262039 5.272451 5.281619 4.281390 37 H 1.084389 2.133381 3.385675 3.873481 3.402041 38 H 2.146806 1.083858 2.157660 3.408601 3.873036 39 H 3.873301 3.408708 2.157098 1.083981 2.147619 40 H 3.395755 3.872755 3.390708 2.142401 1.083569 41 H 8.238500 9.025725 8.650160 7.391621 6.418421 42 H 11.896113 12.886893 12.719261 11.529071 10.418885 43 H 11.021551 12.176230 12.282558 11.252437 9.997905 44 H 6.996607 8.148990 8.469373 7.717585 6.493418 45 H 5.341904 6.429268 6.724737 6.024471 4.851837 46 H 6.461366 7.448525 7.318871 6.159235 4.927748 47 H 6.817026 7.974640 8.117519 7.145066 5.828668 48 H 7.843998 8.946121 8.937881 7.824491 6.542431 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558317 5.490890 6.267554 7.034664 7.088441 33 H 3.051006 3.546387 3.921140 3.901393 3.445873 34 H 3.196733 3.609206 4.993524 5.877007 5.634884 35 H 2.758587 4.040292 4.998819 5.055931 4.099679 36 H 7.296766 8.315931 9.604800 10.031289 9.209680 37 H 8.304480 9.118020 10.486867 11.128950 10.480275 38 H 10.013493 10.596788 11.980958 12.806972 12.337485 39 H 8.131384 8.173732 9.460924 10.592120 10.566689 40 H 5.897930 6.136986 7.479950 8.485718 8.319995 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753133 3.993520 4.929173 4.988507 4.059714 45 H 3.461371 4.469045 5.689998 6.121756 5.431187 46 H 3.332432 3.678439 4.770524 5.475895 5.248037 47 H 4.010072 4.742947 5.666549 5.989650 5.425127 48 H 2.668698 3.205914 3.956538 4.270619 3.875162 31 32 33 34 35 31 C 0.000000 32 H 6.397894 0.000000 33 H 2.983388 4.162815 0.000000 34 H 4.434700 5.028170 4.942318 0.000000 35 H 2.824033 7.125562 4.716748 3.490240 0.000000 36 H 7.846200 8.838222 8.537128 5.234510 5.212477 37 H 9.101639 8.418774 9.218587 5.621522 6.806368 38 H 10.990846 9.141646 10.837589 6.998550 8.928216 39 H 9.422097 7.418118 9.465261 4.995649 8.072101 40 H 7.124509 6.528416 7.565174 2.751897 5.623880 41 H 3.367036 5.153526 4.130131 3.169745 4.522758 42 H 3.386796 7.792795 4.663370 6.930442 6.063188 43 H 2.135624 7.880870 3.960670 6.556444 4.572392 44 H 2.822192 5.161155 2.695117 3.633993 2.562052 45 H 4.114056 4.606115 3.796236 2.540237 3.070584 46 H 4.258816 7.390739 6.181486 2.647030 3.061422 47 H 4.432382 8.587007 6.758011 3.887969 2.512295 48 H 3.076414 7.832973 5.641107 3.742152 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726894 2.457292 0.000000 39 H 6.291961 4.957422 4.303629 0.000000 40 H 4.747580 4.298183 4.956596 2.472029 0.000000 41 H 8.218920 8.789528 10.064174 7.331663 5.454556 42 H 11.095211 12.212017 13.878320 11.570494 9.507101 43 H 9.719869 11.124366 13.085674 11.528655 9.238333 44 H 5.985282 6.999972 8.945123 8.242344 6.076035 45 H 4.836727 5.447664 7.241219 6.599004 4.561689 46 H 5.816433 6.898866 8.475438 6.380471 4.040428 47 H 5.392988 7.007417 8.908421 7.556052 5.157859 48 H 6.714271 8.125758 9.936602 8.085463 5.700003 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476359 5.985480 4.539472 0.000000 45 H 4.538395 7.176931 6.087841 1.771896 0.000000 46 H 3.518096 6.435718 6.082426 4.762041 4.411703 47 H 4.911868 6.909040 6.005488 4.906286 4.853288 48 H 3.563996 5.171801 4.573277 4.423888 4.756477 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659741537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235174144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000035 0.000011 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3671 3472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 0.000000955 0.000002098 2 9 0.000000159 0.000002122 0.000001459 3 9 -0.000001735 -0.000000424 -0.000000561 4 8 0.000000849 0.000000121 -0.000002269 5 7 0.000001178 -0.000001736 0.000000896 6 7 0.000001881 -0.000000765 -0.000001098 7 7 0.000002742 -0.000001636 -0.000000476 8 7 -0.000000785 -0.000000840 -0.000001445 9 7 0.000001111 -0.000002897 -0.000001166 10 6 0.000001058 -0.000001639 -0.000000076 11 6 0.000001635 -0.000000947 -0.000000213 12 6 0.000001817 0.000001239 -0.000000026 13 6 0.000000031 -0.000000226 0.000000943 14 6 -0.000000308 0.000001124 0.000000524 15 6 -0.000002160 0.000002245 0.000000629 16 6 0.000000616 0.000001435 0.000001611 17 6 -0.000000146 0.000001189 0.000000729 18 6 -0.000001511 0.000001626 0.000001504 19 6 -0.000001355 -0.000003213 -0.000002593 20 6 0.000000470 0.000000070 -0.000000836 21 6 0.000000353 -0.000001225 0.000000565 22 6 -0.000000196 -0.000000418 -0.000000547 23 6 0.000000390 -0.000001353 -0.000000978 24 6 -0.000000674 -0.000002048 -0.000001277 25 6 -0.000000195 -0.000000453 -0.000000982 26 6 0.000000441 0.000000583 0.000000977 27 6 -0.000001126 -0.000000452 -0.000000140 28 6 -0.000000878 -0.000000573 -0.000000375 29 6 -0.000001076 0.000001409 0.000000154 30 6 0.000000063 0.000001269 0.000000510 31 6 -0.000000392 0.000000721 0.000000584 32 1 0.000002344 -0.000002541 -0.000001319 33 1 0.000001919 0.000000306 0.000000232 34 1 -0.000001543 0.000000492 -0.000000564 35 1 -0.000000409 0.000001491 0.000000987 36 1 0.000000436 0.000001507 0.000000690 37 1 0.000001157 0.000000145 0.000000591 38 1 0.000000798 -0.000000868 -0.000000425 39 1 -0.000000912 -0.000002205 -0.000001753 40 1 -0.000000981 -0.000001203 -0.000000688 41 1 -0.000001069 -0.000000845 -0.000000484 42 1 -0.000000981 0.000000691 0.000000450 43 1 -0.000000089 0.000001855 0.000001326 44 1 0.000001098 0.000000819 0.000001001 45 1 0.000001307 0.000000687 0.000000490 46 1 -0.000001808 0.000000917 0.000000116 47 1 -0.000001960 0.000002075 0.000000921 48 1 -0.000001896 0.000001411 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003213 RMS 0.000001218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002495 RMS 0.000000400 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -1.55D-11 DEPred=-9.06D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00148 0.00252 0.00398 0.00572 Eigenvalues --- 0.00687 0.00829 0.00919 0.01156 0.01265 Eigenvalues --- 0.01541 0.01668 0.01744 0.01871 0.01930 Eigenvalues --- 0.01976 0.02014 0.02076 0.02109 0.02156 Eigenvalues --- 0.02163 0.02186 0.02225 0.02245 0.02292 Eigenvalues --- 0.02321 0.02329 0.02416 0.02678 0.02807 Eigenvalues --- 0.02980 0.03471 0.03630 0.03875 0.04552 Eigenvalues --- 0.04717 0.04774 0.05121 0.05412 0.05520 Eigenvalues --- 0.05600 0.05852 0.06062 0.07050 0.07261 Eigenvalues --- 0.07618 0.08267 0.08438 0.08780 0.11121 Eigenvalues --- 0.11819 0.12531 0.12838 0.13193 0.13644 Eigenvalues --- 0.14302 0.14670 0.15298 0.15537 0.15620 Eigenvalues --- 0.15815 0.15820 0.15942 0.16088 0.17438 Eigenvalues --- 0.17698 0.18158 0.18670 0.19725 0.20261 Eigenvalues --- 0.20592 0.21171 0.21615 0.21977 0.22229 Eigenvalues --- 0.22393 0.22787 0.23488 0.23564 0.24030 Eigenvalues --- 0.24500 0.25257 0.25406 0.26535 0.27787 Eigenvalues --- 0.27912 0.28180 0.28572 0.29626 0.29854 Eigenvalues --- 0.30621 0.31577 0.33061 0.33977 0.34359 Eigenvalues --- 0.34484 0.34520 0.34581 0.34773 0.35085 Eigenvalues --- 0.35281 0.35429 0.35458 0.35569 0.35593 Eigenvalues --- 0.35673 0.35800 0.36208 0.36274 0.36611 Eigenvalues --- 0.36933 0.37155 0.38192 0.38705 0.39971 Eigenvalues --- 0.41449 0.42664 0.43078 0.43257 0.43855 Eigenvalues --- 0.45089 0.45609 0.46012 0.46251 0.47149 Eigenvalues --- 0.47935 0.48401 0.48876 0.49994 0.50980 Eigenvalues --- 0.51789 0.52584 0.53149 0.54183 0.60087 Eigenvalues --- 0.61402 0.63624 1.27558 Eigenvalue 1 is 6.21D-10 Eigenvector: D59 D36 D33 D30 D57 1 -0.23353 0.21367 0.20465 0.20226 -0.18841 D58 D37 D34 D31 D62 1 -0.18485 0.17175 0.16272 0.16033 -0.15842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-8.44634680D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06226 0.70855 0.03816 0.54364 -0.35260 Iteration 1 RMS(Cart)= 0.00025899 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 3.27523 0.00000 0.00000 -0.00002 -0.00002 3.27522 R2 3.24649 0.00000 0.00000 0.00002 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54168 R5 2.65426 0.00000 0.00000 -0.00001 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00002 0.00002 1.84125 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00002 0.00002 2.54002 R9 2.73586 0.00000 0.00000 0.00001 0.00001 2.73587 R10 2.49457 0.00000 0.00000 0.00002 0.00002 2.49459 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00003 -0.00003 2.49743 R13 2.46231 0.00000 0.00000 0.00001 0.00000 2.46231 R14 2.60717 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19185 0.00000 0.00000 0.00001 0.00001 2.19187 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00003 -0.00003 2.04177 R18 2.93578 0.00000 0.00000 -0.00003 -0.00003 2.93575 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R21 2.95519 0.00000 0.00000 0.00000 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00005 0.00004 2.88418 R23 2.90171 0.00000 0.00000 0.00004 0.00004 2.90175 R24 2.84685 0.00000 0.00000 0.00003 0.00003 2.84688 R25 2.06376 0.00000 0.00000 -0.00002 -0.00002 2.06374 R26 2.06366 0.00000 0.00000 0.00002 0.00002 2.06368 R27 2.06422 0.00000 0.00000 -0.00002 -0.00002 2.06420 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00003 0.00002 2.58138 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00002 0.00002 2.78673 R32 2.71253 0.00000 0.00000 -0.00007 -0.00007 2.71246 R33 2.64612 0.00000 0.00000 -0.00001 -0.00001 2.64611 R34 2.64541 0.00000 0.00000 0.00004 0.00004 2.64544 R35 2.61841 0.00000 0.00000 -0.00003 -0.00003 2.61838 R36 2.04920 0.00000 0.00000 -0.00002 -0.00002 2.04918 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00002 0.00002 2.64406 R40 2.61938 0.00000 0.00000 -0.00003 -0.00003 2.61935 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00002 -0.00002 2.63380 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00002 0.00002 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61599 0.00000 0.00000 0.00001 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 -0.00003 -0.00004 1.86039 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11321 0.00000 0.00000 0.00002 0.00002 2.11323 A5 2.25531 0.00000 0.00000 -0.00003 -0.00003 2.25528 A6 1.78844 0.00000 0.00000 -0.00003 -0.00003 1.78840 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00002 0.00002 1.95763 A9 2.00886 0.00000 0.00000 0.00002 0.00002 2.00889 A10 2.12279 0.00000 0.00000 -0.00004 -0.00004 2.12274 A11 2.15151 0.00000 0.00000 0.00002 0.00002 2.15153 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95449 0.00000 0.00000 -0.00008 -0.00008 1.95440 A16 1.90044 0.00000 0.00001 0.00002 0.00003 1.90047 A17 1.86047 0.00000 0.00000 0.00003 0.00003 1.86050 A18 1.93142 0.00000 0.00000 0.00003 0.00003 1.93145 A19 1.91787 0.00000 0.00000 0.00003 0.00004 1.91791 A20 1.89703 0.00000 0.00000 -0.00005 -0.00005 1.89698 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91344 A22 1.92946 0.00000 0.00000 0.00002 0.00002 1.92948 A23 1.86973 0.00000 -0.00001 -0.00006 -0.00007 1.86966 A24 1.91494 0.00000 0.00000 0.00005 0.00005 1.91500 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 -0.00001 -0.00001 1.94418 A28 1.92660 0.00000 0.00000 -0.00005 -0.00005 1.92655 A29 1.88489 0.00000 0.00000 -0.00003 -0.00003 1.88487 A30 1.91482 0.00000 0.00000 -0.00004 -0.00004 1.91477 A31 1.90217 0.00000 0.00000 0.00007 0.00007 1.90224 A32 1.88997 0.00000 0.00000 0.00007 0.00007 1.89004 A33 1.92295 0.00000 0.00000 -0.00008 -0.00008 1.92287 A34 1.92521 0.00000 0.00000 0.00003 0.00003 1.92524 A35 1.92879 0.00000 0.00000 0.00001 0.00001 1.92880 A36 1.89862 0.00000 0.00000 0.00002 0.00002 1.89864 A37 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 0.00004 0.00004 1.89082 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00004 0.00004 2.14658 A41 2.15174 0.00000 0.00000 -0.00004 -0.00003 2.15171 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 -0.00001 0.00000 2.24736 A45 1.99295 0.00000 0.00000 -0.00003 -0.00002 1.99292 A46 2.08176 0.00000 0.00000 0.00003 0.00003 2.08179 A47 2.20843 0.00000 0.00000 -0.00001 0.00000 2.20843 A48 2.11334 0.00000 0.00000 -0.00002 -0.00002 2.11332 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07942 0.00000 0.00000 0.00001 0.00001 2.07943 A51 2.10629 0.00000 0.00000 -0.00001 -0.00001 2.10628 A52 2.10033 0.00000 0.00000 0.00000 0.00001 2.10034 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A55 2.09914 0.00000 0.00000 -0.00002 -0.00002 2.09912 A56 2.09610 0.00000 0.00000 0.00002 0.00002 2.09612 A57 2.09184 0.00000 0.00000 -0.00004 -0.00005 2.09180 A58 2.09278 0.00000 0.00000 0.00004 0.00004 2.09282 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08780 A61 2.09581 0.00000 0.00000 0.00001 0.00001 2.09583 A62 2.09956 0.00000 0.00000 -0.00001 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 -0.00001 -0.00001 2.10634 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 -0.00003 -0.00003 2.09926 A67 2.13973 0.00000 0.00000 0.00001 0.00001 2.13975 A68 2.04374 0.00000 0.00000 0.00002 0.00002 2.04376 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A70 2.08888 0.00000 0.00000 -0.00003 -0.00003 2.08886 A71 2.10127 0.00000 0.00000 0.00003 0.00003 2.10130 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06884 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10266 0.00000 0.00000 -0.00003 -0.00003 2.10263 A77 2.11857 0.00000 0.00000 0.00003 0.00003 2.11860 A78 2.08166 0.00000 0.00000 -0.00001 -0.00001 2.08164 A79 2.11823 0.00000 0.00000 0.00003 0.00003 2.11826 A80 2.08330 0.00000 0.00000 -0.00001 -0.00002 2.08328 A81 2.08373 0.00000 0.00000 0.00003 0.00003 2.08376 A82 2.05172 0.00000 0.00000 -0.00003 -0.00003 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14151 A85 3.14183 0.00000 -0.00001 0.00014 0.00013 3.14196 D1 0.00027 0.00000 0.00001 0.00002 0.00003 0.00031 D2 3.12757 0.00000 0.00000 0.00007 0.00007 3.12764 D3 0.00806 0.00000 0.00000 -0.00004 -0.00004 0.00801 D4 -3.11316 0.00000 -0.00001 0.00005 0.00005 -3.11311 D5 1.26609 0.00000 -0.00001 0.00003 0.00002 1.26611 D6 -0.84722 0.00000 -0.00002 -0.00004 -0.00006 -0.84728 D7 -2.94834 0.00000 -0.00002 -0.00001 -0.00003 -2.94837 D8 0.00503 0.00000 0.00000 0.00013 0.00013 0.00516 D9 3.08676 0.00000 0.00000 0.00012 0.00012 3.08688 D10 -0.00601 0.00000 0.00000 -0.00007 -0.00007 -0.00608 D11 -3.13995 0.00000 0.00000 -0.00018 -0.00017 -3.14012 D12 -3.08142 0.00000 0.00001 -0.00006 -0.00006 -3.08148 D13 0.06782 0.00000 0.00001 -0.00017 -0.00016 0.06766 D14 -1.58157 0.00000 0.00000 0.00008 0.00007 -1.58150 D15 2.56003 0.00000 -0.00001 0.00007 0.00006 2.56010 D16 0.51640 0.00000 0.00000 0.00009 0.00009 0.51649 D17 1.48722 0.00000 -0.00001 0.00007 0.00006 1.48728 D18 -0.65437 0.00000 -0.00001 0.00006 0.00005 -0.65432 D19 -2.69800 0.00000 -0.00001 0.00008 0.00007 -2.69792 D20 -0.00261 0.00000 0.00000 -0.00015 -0.00015 -0.00276 D21 3.13198 0.00000 0.00000 -0.00002 -0.00001 3.13197 D22 -0.00082 0.00000 0.00000 0.00011 0.00011 -0.00071 D23 -3.13528 0.00000 0.00000 -0.00002 -0.00003 -3.13531 D24 0.00405 0.00000 0.00000 -0.00002 -0.00002 0.00403 D25 3.13764 0.00000 0.00000 0.00009 0.00009 3.13773 D26 -0.00854 0.00000 -0.00001 0.00000 -0.00002 -0.00856 D27 -3.13579 0.00000 -0.00001 -0.00005 -0.00005 -3.13584 D28 0.01516 0.00000 0.00001 -0.00003 -0.00002 0.01514 D29 -3.13627 0.00000 0.00001 0.00006 0.00007 -3.13620 D30 0.95381 0.00000 -0.00002 -0.00027 -0.00030 0.95351 D31 3.07585 0.00000 -0.00002 -0.00022 -0.00024 3.07561 D32 -1.09101 0.00000 -0.00002 -0.00019 -0.00021 -1.09121 D33 3.07770 0.00000 -0.00002 -0.00027 -0.00029 3.07741 D34 -1.08344 0.00000 -0.00001 -0.00022 -0.00023 -1.08367 D35 1.03289 0.00000 -0.00001 -0.00019 -0.00020 1.03269 D36 -1.11035 0.00000 -0.00002 -0.00029 -0.00031 -1.11066 D37 1.01169 0.00000 -0.00001 -0.00024 -0.00025 1.01144 D38 3.12802 0.00000 -0.00001 -0.00021 -0.00022 3.12780 D39 -1.04273 0.00000 0.00000 0.00005 0.00004 -1.04269 D40 1.08906 0.00000 0.00000 -0.00005 -0.00005 1.08901 D41 -3.13098 0.00000 0.00000 -0.00002 -0.00002 -3.13100 D42 3.12804 0.00000 -0.00001 0.00000 0.00000 3.12803 D43 -1.02335 0.00000 -0.00001 -0.00009 -0.00010 -1.02345 D44 1.03979 0.00000 0.00000 -0.00006 -0.00007 1.03972 D45 1.02345 0.00000 -0.00001 -0.00002 -0.00003 1.02342 D46 -3.12794 0.00000 -0.00001 -0.00012 -0.00013 -3.12807 D47 -1.06480 0.00000 0.00000 -0.00009 -0.00009 -1.06489 D48 -0.02861 0.00000 0.00001 -0.00008 -0.00007 -0.02868 D49 -3.13842 0.00000 0.00000 0.00003 0.00003 -3.13839 D50 2.04359 0.00000 0.00001 -0.00012 -0.00011 2.04347 D51 -1.06622 0.00000 0.00000 -0.00002 -0.00001 -1.06623 D52 -2.13094 0.00000 0.00001 -0.00006 -0.00005 -2.13099 D53 1.04244 0.00000 0.00000 0.00005 0.00005 1.04249 D54 1.00724 0.00000 -0.00001 0.00012 0.00011 1.00736 D55 3.10366 0.00000 -0.00001 0.00012 0.00011 3.10377 D56 -1.08912 0.00000 -0.00001 0.00019 0.00018 -1.08894 D57 -1.13134 0.00000 -0.00001 0.00023 0.00022 -1.13113 D58 0.96507 0.00000 -0.00001 0.00022 0.00021 0.96528 D59 3.05548 0.00000 -0.00001 0.00029 0.00028 3.05575 D60 3.08522 0.00000 -0.00001 0.00013 0.00012 3.08534 D61 -1.10156 0.00000 -0.00001 0.00012 0.00011 -1.10144 D62 0.98885 0.00000 -0.00001 0.00019 0.00018 0.98903 D63 2.36967 0.00000 0.00002 -0.00011 -0.00009 2.36959 D64 -0.78758 0.00000 0.00001 -0.00006 -0.00005 -0.78763 D65 -1.76452 0.00000 0.00002 -0.00019 -0.00017 -1.76468 D66 1.36142 0.00000 0.00002 -0.00014 -0.00013 1.36129 D67 0.30965 0.00000 0.00002 -0.00008 -0.00006 0.30958 D68 -2.84760 0.00000 0.00001 -0.00004 -0.00003 -2.84763 D69 -0.01465 0.00000 -0.00001 0.00005 0.00004 -0.01461 D70 3.13761 0.00000 0.00000 -0.00005 -0.00005 3.13756 D71 3.10452 0.00000 0.00000 -0.00006 -0.00006 3.10446 D72 -0.02641 0.00000 0.00000 -0.00015 -0.00015 -0.02656 D73 2.83189 0.00000 0.00000 -0.00006 -0.00006 2.83183 D74 -0.30745 0.00000 0.00000 -0.00005 -0.00005 -0.30749 D75 -0.32086 0.00000 0.00000 0.00004 0.00004 -0.32082 D76 2.82299 0.00000 0.00000 0.00005 0.00005 2.82304 D77 3.13268 0.00000 0.00001 0.00002 0.00003 3.13271 D78 -0.02738 0.00000 0.00000 0.00003 0.00003 -0.02735 D79 -0.01115 0.00000 0.00001 0.00001 0.00001 -0.01114 D80 3.11198 0.00000 0.00000 0.00001 0.00001 3.11199 D81 -3.13633 0.00000 0.00000 0.00010 0.00010 -3.13623 D82 -0.00131 0.00000 -0.00001 -0.00001 -0.00002 -0.00132 D83 0.00747 0.00000 0.00000 0.00011 0.00012 0.00759 D84 -3.14069 0.00000 -0.00001 0.00000 0.00000 -3.14069 D85 0.00729 0.00000 -0.00001 -0.00012 -0.00013 0.00716 D86 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11609 0.00000 0.00000 -0.00013 -0.00013 -3.11622 D88 0.01586 0.00000 0.00000 -0.00001 -0.00001 0.01585 D89 3.13789 0.00000 0.00000 0.00020 0.00021 3.13810 D90 0.00034 0.00000 0.00000 0.00011 0.00011 0.00045 D91 0.00593 0.00000 0.00000 0.00009 0.00009 0.00601 D92 -3.13163 0.00000 0.00000 -0.00001 0.00000 -3.13163 D93 -3.14151 0.00000 0.00001 -0.00008 -0.00008 -3.14159 D94 0.00329 0.00000 0.00000 -0.00011 -0.00011 0.00318 D95 -0.00396 0.00000 0.00001 0.00001 0.00001 -0.00395 D96 3.14085 0.00000 0.00000 -0.00002 -0.00002 3.14083 D97 -0.00001 0.00000 -0.00001 -0.00012 -0.00013 -0.00013 D98 -3.13501 0.00000 0.00000 -0.00001 -0.00001 -3.13502 D99 3.13837 0.00000 0.00000 -0.00009 -0.00010 3.13827 D100 0.00337 0.00000 0.00001 0.00002 0.00002 0.00339 D101 -3.10973 0.00000 0.00000 0.00007 0.00007 -3.10966 D102 0.02731 0.00000 0.00000 0.00007 0.00007 0.02738 D103 0.00178 0.00000 0.00001 -0.00003 -0.00002 0.00176 D104 3.13882 0.00000 0.00000 -0.00003 -0.00002 3.13880 D105 -0.02203 0.00000 0.00001 -0.00015 -0.00014 -0.02217 D106 3.10883 0.00000 0.00000 -0.00016 -0.00017 3.10866 D107 -3.13279 0.00000 0.00000 -0.00005 -0.00004 -3.13283 D108 -0.00193 0.00000 -0.00001 -0.00006 -0.00007 -0.00200 D109 3.13912 0.00000 -0.00001 0.00017 0.00016 3.13928 D110 -0.00047 0.00000 0.00000 0.00010 0.00010 -0.00037 D111 0.00211 0.00000 0.00000 0.00017 0.00016 0.00227 D112 -3.13748 0.00000 0.00000 0.00010 0.00010 -3.13738 D113 -3.14039 0.00000 0.00000 -0.00015 -0.00014 -3.14053 D114 0.00069 0.00000 0.00001 -0.00016 -0.00015 0.00054 D115 -0.00081 0.00000 0.00000 -0.00008 -0.00008 -0.00089 D116 3.14028 0.00000 0.00000 -0.00009 -0.00009 3.14019 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14115 0.00000 0.00000 -0.00001 -0.00001 3.14114 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 -0.00001 0.00007 0.00006 3.13180 D122 0.00069 0.00000 0.00000 0.00008 0.00009 0.00078 D123 -0.00874 0.00000 -0.00001 0.00007 0.00006 -0.00868 D124 -3.13979 0.00000 0.00000 0.00008 0.00009 -3.13970 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001120 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-3.711702D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992966 7.927933 6.677808 2 9 0 -2.006414 10.812386 2.835183 3 9 0 2.413339 9.468207 0.001111 4 8 0 1.072826 8.393531 4.472415 5 7 0 1.116727 11.170476 5.084059 6 7 0 2.152373 10.907293 5.912976 7 7 0 2.697656 12.552977 4.461212 8 7 0 -0.511596 7.358079 6.486292 9 7 0 3.789952 4.281009 11.977867 10 6 0 3.071159 11.760973 5.501065 11 6 0 1.461960 12.146890 4.227268 12 6 0 -0.105188 10.396435 5.145620 13 6 0 -0.064594 9.169150 4.193997 14 6 0 -1.365422 8.319725 4.372505 15 6 0 -1.374080 7.104524 3.433841 16 6 0 -1.499699 7.859477 5.800684 17 6 0 -2.209226 7.235659 8.040875 18 6 0 -0.890982 7.006886 7.765412 19 6 0 2.997980 4.743561 11.267821 20 6 0 0.109713 6.428586 8.681296 21 6 0 -0.108178 6.398123 10.064166 22 6 0 0.833141 5.843257 10.916159 23 6 0 2.017657 5.315619 10.389185 24 6 0 2.251248 5.348214 9.010031 25 6 0 1.300519 5.902041 8.167023 26 6 0 0.062894 9.652193 2.751837 27 6 0 1.188607 9.324962 1.998035 28 6 0 1.314328 9.798904 0.702426 29 6 0 0.354367 10.599553 0.106170 30 6 0 -0.774358 10.932162 0.846813 31 6 0 -0.898529 10.457555 2.141293 32 1 0 4.042730 11.818498 5.971146 33 1 0 0.791395 12.526490 3.469878 34 1 0 0.903286 7.945634 5.320944 35 1 0 -2.219875 8.957450 4.136139 36 1 0 -2.757699 7.022061 8.946130 37 1 0 -1.011269 6.825229 10.485928 38 1 0 0.658628 5.825167 11.985722 39 1 0 3.169783 4.939506 8.604722 40 1 0 1.475155 5.923551 7.097835 41 1 0 1.961630 8.704784 2.431335 42 1 0 0.487214 10.952904 -0.909086 43 1 0 -1.557432 11.555509 0.432139 44 1 0 -0.946717 11.045225 4.901138 45 1 0 -0.210323 10.061958 6.178001 46 1 0 -0.495178 6.482271 3.615260 47 1 0 -2.270934 6.503506 3.600012 48 1 0 -1.364973 7.426920 2.390270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905011 0.000000 3 F 8.728051 5.419686 0.000000 4 O 4.648785 4.244185 4.790038 0.000000 5 N 5.472083 3.865188 5.515005 2.843845 0.000000 6 N 5.994670 5.174681 6.090091 3.091866 1.352380 7 N 7.660777 5.272751 5.430391 4.465556 2.190567 8 N 2.553157 5.243788 7.420610 2.763738 4.376306 9 N 9.348725 12.642999 13.124205 8.979277 10.106209 10 C 7.269837 5.812787 5.994914 4.048595 2.083839 11 C 6.606899 3.968428 5.093218 3.781432 1.344121 12 C 4.096384 3.020893 5.802634 2.419203 1.447759 13 C 4.035505 2.883967 4.879537 1.404573 2.488580 14 C 2.849004 2.997931 5.891276 2.441410 3.846316 15 C 3.717811 3.808738 5.631623 2.954238 5.045721 16 C 1.733170 4.215523 7.178783 2.944044 4.280414 17 C 1.717976 6.319283 9.538877 4.984619 5.940328 18 C 2.539596 6.327178 8.789824 4.077150 5.343784 19 C 8.191452 11.531869 12.231224 7.950223 9.115002 20 C 3.986054 7.607414 9.481118 4.743761 6.036531 21 C 4.704226 8.680278 10.818897 6.053436 7.005512 22 C 6.078535 9.902399 11.609288 6.934204 7.903991 23 C 6.760536 10.172048 11.194312 6.736053 7.952068 24 C 6.292534 9.279742 9.907636 5.590401 7.113306 25 C 4.975542 7.967172 8.979868 4.462006 6.106951 26 C 5.265415 2.373821 3.622836 2.358937 2.975736 27 C 6.429427 3.622348 2.346954 2.646418 3.596475 28 C 7.599903 4.074694 1.345001 4.030660 4.595538 29 C 7.844018 3.614705 2.351670 4.944372 5.068187 30 C 6.924458 2.342204 3.608295 4.796012 4.646208 31 C 5.600502 1.354547 4.065423 3.685182 3.637222 32 H 8.070742 6.887574 6.619675 4.774612 3.125436 33 H 6.764535 3.341964 4.900627 4.262116 2.133119 34 H 4.125794 4.781593 5.735775 0.974349 3.240567 35 H 2.849151 2.275707 6.231051 3.357524 4.114480 36 H 2.453821 7.230123 10.617750 6.047145 6.865574 37 H 4.432252 8.684564 11.342163 6.554796 7.251877 38 H 6.777147 10.756727 12.648385 7.950964 8.741575 39 H 7.114996 9.724779 9.752101 5.779574 7.445475 40 H 4.915087 7.361538 7.988008 3.627051 5.631517 41 H 6.571458 4.511148 2.587053 2.247857 3.718930 42 H 8.878236 4.500830 2.596679 5.987812 6.030042 43 H 7.363997 2.555080 4.506622 5.765431 5.379566 44 H 4.130521 2.333526 6.147131 3.360630 2.075318 45 H 3.542170 3.868272 6.737219 2.709085 2.046114 46 H 4.208098 4.652124 5.517006 2.616537 5.170577 47 H 3.467442 4.384220 6.609384 3.938783 5.954767 48 H 4.613498 3.474303 4.914323 3.348511 5.237322 6 7 8 9 10 6 N 0.000000 7 N 2.261244 0.000000 8 N 4.474632 6.433288 0.000000 9 N 9.130838 11.230256 7.624242 0.000000 10 C 1.320079 1.359436 5.761274 9.920458 0.000000 11 C 2.203379 1.321583 5.650736 11.285540 2.088303 12 C 2.438523 3.602086 3.345769 9.962437 3.475268 13 C 3.300147 4.376267 2.955402 9.966949 4.273045 14 C 4.630706 5.868295 2.474242 10.036465 5.727048 15 C 5.748307 6.878965 3.182078 10.374962 6.761367 16 C 4.758090 6.437462 1.302999 8.885011 6.016991 17 C 6.085424 8.072505 2.305138 7.760154 7.403483 18 C 5.282679 7.386148 1.379645 6.861947 6.589929 19 C 8.208594 10.363739 6.481964 1.159887 9.083221 20 C 5.647555 7.874942 2.463336 5.387358 6.878836 21 C 6.532617 8.783394 3.726318 4.831132 7.725945 22 C 7.239937 9.495426 4.871010 3.508642 8.327746 23 C 7.163896 9.379904 5.079502 2.595257 8.157584 24 C 6.364345 8.532270 4.247602 3.509215 7.355853 25 C 5.555082 7.740799 2.868565 4.831930 6.676046 26 C 3.991741 4.275334 4.420310 11.307529 4.588558 27 C 4.331209 4.331806 5.186884 11.480658 4.663622 28 C 5.392650 4.860760 6.537945 12.794978 5.473856 29 C 6.086585 5.317260 7.208536 13.880361 6.150995 30 C 5.850844 5.267429 6.681828 13.746677 6.094013 31 C 4.871946 4.765015 5.351213 12.525564 5.361473 32 H 2.099316 2.151414 6.395513 9.641490 1.080850 33 H 3.231530 2.148785 6.124460 12.221505 3.147866 34 H 3.268355 5.018616 1.924875 8.128772 4.391916 35 H 5.106426 6.100459 3.316538 10.930683 6.141482 36 H 6.957288 8.970307 3.347939 7.718583 8.264463 37 H 6.898099 9.102770 4.065796 5.634772 8.116443 38 H 8.058382 10.297539 5.827777 3.491371 9.116188 39 H 6.625338 8.680813 4.887718 3.492325 7.494987 40 H 5.167223 7.238479 2.525675 5.645435 6.258786 41 H 4.124227 4.412564 4.936915 10.679364 4.471530 42 H 7.022489 6.023818 8.283236 14.882735 6.958432 43 H 6.649993 5.944253 7.440763 14.656626 6.867319 44 H 3.263004 3.968413 4.036965 10.875235 4.124989 45 H 2.523324 4.196294 2.738022 9.113726 3.756730 46 H 5.645338 6.911099 3.001688 9.650962 6.643772 47 H 6.656484 7.875573 3.486571 10.576497 7.732588 48 H 6.074057 6.860773 4.184541 11.331020 6.938323 11 12 13 14 15 11 C 0.000000 12 C 2.522582 0.000000 13 C 3.346402 1.553532 0.000000 14 C 4.760501 2.549238 1.563822 0.000000 15 C 5.839358 3.921345 2.560327 1.535539 0.000000 16 C 5.443250 2.968151 2.521153 1.506504 2.487505 17 C 7.220899 4.774932 4.810020 3.917159 4.683954 18 C 6.668915 4.355435 4.255973 3.668849 4.359521 19 C 10.331410 8.891905 8.888430 8.909187 9.276869 20 C 7.373326 5.318929 5.260886 4.931339 5.494935 21 C 8.341644 6.338659 6.491484 6.137444 6.786952 22 C 9.212626 7.410197 7.553473 7.333893 7.902386 23 C 9.216522 7.603692 7.587214 7.527969 7.942346 24 C 8.349837 6.780191 6.569387 6.589144 6.879063 25 C 7.385518 5.595039 5.321886 5.229800 5.567985 26 C 3.218352 2.512438 1.526240 2.538133 3.003438 27 C 3.606588 3.567808 2.533188 3.629280 3.682289 28 C 4.237847 4.702558 3.806454 4.778966 4.684854 29 C 4.539213 5.064435 4.351082 5.133897 5.126027 30 C 4.231331 4.383439 3.849106 4.427718 4.658668 31 C 3.574500 3.107910 2.563012 3.125158 3.624865 32 H 3.131984 4.461948 5.200713 6.636653 7.615858 33 H 1.080460 2.854665 3.539604 4.812844 5.838519 34 H 4.377076 2.655971 1.924524 2.487271 3.074901 35 H 4.872036 2.749842 2.166426 1.092086 2.154513 36 H 8.144756 5.732895 5.869035 4.953828 5.683883 37 H 8.579496 6.487941 6.780748 6.303402 7.066935 38 H 10.040076 8.262378 8.509774 8.263212 8.882754 39 H 8.603787 7.243542 6.914158 7.064391 7.216093 40 H 6.853486 5.129846 4.619200 4.608465 4.789330 41 H 3.914478 3.807987 2.725472 3.871135 3.833121 42 H 5.362636 6.109015 5.433942 6.185555 6.093887 43 H 4.885638 5.066495 4.698388 5.102318 5.371695 44 H 2.733037 1.090353 2.190398 2.807688 4.226668 45 H 3.308902 1.090293 2.180508 2.762145 4.198947 46 H 6.024355 4.220755 2.782024 2.169558 1.092054 47 H 6.795273 4.715321 3.510899 2.171486 1.092329 48 H 5.800364 4.242290 2.824851 2.174019 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431261 0.000000 18 C 2.226567 1.366010 0.000000 19 C 7.734833 6.613526 5.702064 0.000000 20 C 3.596607 2.537515 1.474675 4.227471 0.000000 21 C 4.716901 3.034728 2.503526 3.719486 1.400262 22 C 5.972887 4.411581 3.775426 2.453472 2.420862 23 C 6.316434 5.202658 4.266702 1.435370 2.792101 24 C 5.538587 4.939386 3.764821 2.453739 2.421041 25 C 4.156001 3.756696 2.486896 3.720000 1.399909 26 C 3.866652 6.243082 5.748344 10.258235 6.749245 27 C 4.882088 7.240605 6.554449 10.497238 7.363354 28 C 6.137782 8.534547 7.908510 11.832952 8.744856 29 C 6.585823 8.991514 8.551148 12.878811 9.538847 30 C 5.874381 8.214469 7.955401 12.693570 9.079807 31 C 4.527975 6.848620 6.598325 11.451028 7.747308 32 H 6.813327 8.023287 7.121271 8.899494 7.201714 33 H 5.697612 7.608589 7.193610 11.236144 8.050342 34 H 2.451920 4.194021 3.174282 7.071518 3.771360 35 H 2.120120 4.267510 4.329236 9.789983 5.699174 36 H 3.489650 1.079784 2.208836 6.611327 2.940136 37 H 4.822835 2.753514 2.729226 4.584624 2.161163 38 H 6.859409 5.076997 4.648523 2.675411 3.403624 39 H 6.180042 5.875710 4.633391 2.675818 3.404004 40 H 3.778911 4.023134 2.686611 4.593491 2.151009 41 H 4.903861 7.142919 6.282724 9.739034 6.904541 42 H 7.651022 10.059348 9.628987 13.897372 10.610720 43 H 6.518072 8.773756 8.655115 13.585523 9.854608 44 H 3.356182 5.095553 4.951298 9.788067 6.059620 45 H 2.579879 3.931141 3.509505 8.030244 4.423833 46 H 2.771613 4.805374 4.201862 8.589933 5.102302 47 H 2.697484 4.501235 4.416811 9.468588 5.611821 48 H 3.440375 5.716526 5.412324 10.249229 6.538224 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407618 1.399708 0.000000 24 C 2.789336 2.426813 1.399176 0.000000 25 C 2.414472 2.789202 2.407526 1.386099 0.000000 26 C 8.005522 9.041982 8.997558 7.904310 6.702208 27 C 8.678162 9.580270 9.336678 8.130917 7.055872 28 C 10.061362 10.963533 10.697094 9.471154 8.420567 29 C 10.817931 11.819790 11.680192 10.509683 9.377589 30 C 10.293731 11.396173 11.419184 10.342770 9.121004 31 C 8.937313 10.064230 10.147481 9.121733 7.867525 32 H 7.960107 8.393934 8.118338 7.369451 6.880847 33 H 9.047140 10.005722 10.068624 9.184340 8.136689 34 H 5.090776 5.977571 5.817720 4.708816 3.526221 35 H 6.793447 8.061501 8.385714 7.534743 6.162527 36 H 2.942663 4.262009 5.272416 5.281608 4.281423 37 H 1.084378 2.133358 3.385657 3.873481 3.402052 38 H 2.146777 1.083857 2.157668 3.408616 3.873034 39 H 3.873314 3.408724 2.157118 1.083985 2.147603 40 H 3.395773 3.872755 3.390704 2.142388 1.083570 41 H 8.238015 9.025191 8.649679 7.391189 6.417987 42 H 11.895914 12.886605 12.718968 11.528800 10.418658 43 H 11.021566 12.176180 12.282518 11.252412 9.997901 44 H 6.996825 8.149163 8.469625 7.717895 6.493721 45 H 5.341946 6.429339 6.725005 6.024873 4.852191 46 H 6.461055 7.448214 7.318570 6.158935 4.927448 47 H 6.817177 7.974787 8.117632 7.145147 5.828776 48 H 7.843891 8.945976 8.937696 7.824276 6.542246 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405764 1.385291 0.000000 29 C 2.825244 2.428928 1.384950 0.000000 30 C 2.443037 2.785971 2.380700 1.390396 0.000000 31 C 1.394886 2.378955 2.720459 2.394083 1.384322 32 H 5.558410 5.490842 6.267563 7.034756 7.088633 33 H 3.050882 3.545967 3.920711 3.901103 3.445858 34 H 3.196703 3.609111 4.993423 5.876943 5.634863 35 H 2.758621 4.040335 4.998902 5.056072 4.099837 36 H 7.296752 8.315811 9.604734 10.031365 9.209857 37 H 8.304318 9.117700 10.486566 11.128785 10.480246 38 H 10.013274 10.596383 11.980539 12.806681 12.337348 39 H 8.131325 8.173470 9.460590 10.591888 10.566614 40 H 5.897877 6.136748 7.479672 8.485549 8.319962 41 H 2.146044 1.081635 2.145979 3.402916 3.867500 42 H 3.908229 3.404923 2.147744 1.083167 2.162216 43 H 3.410142 3.868863 3.377236 2.162194 1.083384 44 H 2.753060 3.993359 4.928978 4.988302 4.059562 45 H 3.461380 4.469037 5.689964 6.121684 5.431111 46 H 3.332469 3.678511 4.770637 5.476080 5.248216 47 H 4.010035 4.742929 5.666548 5.989719 5.425204 48 H 2.668590 3.205805 3.956486 4.270696 3.875281 31 32 33 34 35 31 C 0.000000 32 H 6.398123 0.000000 33 H 2.983534 4.162784 0.000000 34 H 4.434689 5.027718 4.941984 0.000000 35 H 2.824124 7.125522 4.716959 3.490225 0.000000 36 H 7.846333 8.837543 8.537221 5.234288 5.212581 37 H 9.101617 8.417772 9.218402 5.621200 6.806388 38 H 10.990748 9.140420 10.837203 6.998250 8.928210 39 H 9.422099 7.417432 9.464972 4.995700 8.072207 40 H 7.124527 6.527807 7.564946 2.751944 5.624005 41 H 3.367023 5.153295 4.129583 3.169580 4.522740 42 H 3.386808 7.792852 4.663049 6.930372 6.063370 43 H 2.135618 7.881090 3.960764 6.556428 4.572566 44 H 2.822131 5.161148 2.695123 3.634035 2.562217 45 H 4.114018 4.606157 3.796221 2.540373 3.070414 46 H 4.258892 7.390407 6.181342 2.646977 3.061439 47 H 4.432365 8.586837 6.758042 3.888060 2.512346 48 H 3.076412 7.832744 5.641019 3.742046 2.474154 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726835 2.457247 0.000000 39 H 6.291949 4.957426 4.303656 0.000000 40 H 4.747627 4.298197 4.956595 2.472007 0.000000 41 H 8.218648 8.789045 10.063613 7.331280 5.454185 42 H 11.095326 12.211859 13.878009 11.570207 9.506903 43 H 9.720125 11.124411 13.085604 11.528624 9.238346 44 H 5.985605 7.000172 8.945248 8.242688 6.076387 45 H 4.836593 5.447583 7.241208 6.599515 4.562164 46 H 5.816231 6.898553 8.475121 6.380187 4.040136 47 H 5.393219 7.007574 8.908570 7.556098 5.157935 48 H 6.714380 8.125688 9.936462 8.085212 5.699790 41 42 43 44 45 41 H 0.000000 42 H 4.287932 0.000000 43 H 4.950476 2.518451 0.000000 44 H 4.476167 5.985264 4.539308 0.000000 45 H 4.538370 7.176848 6.087720 1.771855 0.000000 46 H 3.518117 6.435943 6.082631 4.762134 4.411682 47 H 4.911826 6.909160 6.005601 4.906495 4.853321 48 H 3.563834 5.171935 4.573464 4.423972 4.756422 46 47 48 46 H 0.000000 47 H 1.775949 0.000000 48 H 1.774685 1.771140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318839 0.0729725 0.0655511 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4847380715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4422807270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000010 -0.000018 -0.000016 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3658 3508. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3134 1506. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775719 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002173 0.000000806 0.000007062 2 9 0.000003292 -0.000000088 0.000008519 3 9 -0.000001320 0.000005745 0.000004250 4 8 -0.000005829 -0.000006371 0.000013790 5 7 -0.000006665 -0.000000922 -0.000007920 6 7 -0.000006261 0.000033045 -0.000001403 7 7 0.000014513 0.000004339 0.000013248 8 7 0.000005612 -0.000000787 -0.000001670 9 7 -0.000008108 0.000007026 -0.000012458 10 6 0.000013406 -0.000025789 -0.000000292 11 6 -0.000007691 -0.000015431 0.000006223 12 6 0.000008307 0.000002417 -0.000008054 13 6 0.000002358 -0.000007368 -0.000027746 14 6 0.000012054 -0.000011066 0.000008013 15 6 0.000013804 0.000012595 0.000008560 16 6 -0.000000956 0.000004921 -0.000005430 17 6 0.000005294 -0.000007378 -0.000002300 18 6 -0.000014033 0.000010369 0.000007573 19 6 0.000027928 -0.000023679 0.000021588 20 6 0.000006631 0.000000096 -0.000016151 21 6 0.000000411 0.000004172 -0.000008580 22 6 0.000000641 -0.000012536 0.000004748 23 6 -0.000013239 0.000008121 -0.000015165 24 6 0.000009346 -0.000000989 0.000009497 25 6 -0.000025193 0.000001678 -0.000002750 26 6 -0.000010691 0.000009246 0.000020108 27 6 0.000004765 -0.000004222 -0.000004366 28 6 -0.000008288 0.000000572 -0.000012106 29 6 0.000007134 -0.000002045 -0.000000136 30 6 0.000004536 -0.000001300 0.000000468 31 6 -0.000002689 0.000005597 -0.000004277 32 1 0.000003990 0.000000443 -0.000002894 33 1 -0.000008576 0.000005471 -0.000003001 34 1 0.000003540 -0.000001540 -0.000006214 35 1 -0.000008191 0.000000272 0.000001312 36 1 0.000000663 0.000003522 0.000001028 37 1 -0.000004116 0.000004942 0.000002649 38 1 0.000003623 -0.000001928 0.000000896 39 1 -0.000002572 -0.000002085 0.000001244 40 1 -0.000002174 0.000000818 -0.000000364 41 1 -0.000000900 -0.000001257 -0.000005002 42 1 -0.000004955 -0.000000796 0.000003410 43 1 0.000001482 -0.000000034 -0.000000881 44 1 0.000003110 0.000001738 -0.000002342 45 1 0.000005059 -0.000003837 0.000010045 46 1 -0.000010052 0.000001910 -0.000004258 47 1 -0.000006267 0.000000166 0.000002460 48 1 -0.000004905 0.000001420 -0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033045 RMS 0.000008853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025825 RMS 0.000005430 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= 2.26D-08 DEPred=-3.71D-10 R=-6.09D+01 Trust test=-6.09D+01 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00151 0.00218 0.00399 0.00469 Eigenvalues --- 0.00571 0.00822 0.01052 0.01149 0.01438 Eigenvalues --- 0.01505 0.01655 0.01780 0.01863 0.01917 Eigenvalues --- 0.01990 0.02036 0.02063 0.02106 0.02130 Eigenvalues --- 0.02153 0.02168 0.02198 0.02232 0.02266 Eigenvalues --- 0.02312 0.02333 0.02466 0.02643 0.02836 Eigenvalues --- 0.02969 0.03470 0.03583 0.04195 0.04486 Eigenvalues --- 0.04680 0.04997 0.05084 0.05348 0.05501 Eigenvalues --- 0.05592 0.05701 0.06319 0.07113 0.07211 Eigenvalues --- 0.07689 0.08111 0.08348 0.08650 0.11065 Eigenvalues --- 0.11763 0.12519 0.12836 0.13353 0.14173 Eigenvalues --- 0.14492 0.14533 0.15342 0.15517 0.15657 Eigenvalues --- 0.15797 0.15842 0.15939 0.16189 0.17165 Eigenvalues --- 0.17639 0.17766 0.18383 0.19251 0.20225 Eigenvalues --- 0.20680 0.21050 0.21563 0.21674 0.22226 Eigenvalues --- 0.22402 0.22742 0.23415 0.23599 0.23802 Eigenvalues --- 0.24426 0.25225 0.25343 0.25905 0.26859 Eigenvalues --- 0.27391 0.28244 0.28663 0.29280 0.29907 Eigenvalues --- 0.30362 0.31633 0.32868 0.34176 0.34263 Eigenvalues --- 0.34407 0.34517 0.34719 0.34851 0.35028 Eigenvalues --- 0.35263 0.35444 0.35556 0.35605 0.35696 Eigenvalues --- 0.35722 0.35835 0.36044 0.36295 0.36624 Eigenvalues --- 0.37121 0.37508 0.38012 0.38563 0.39582 Eigenvalues --- 0.40661 0.42898 0.43119 0.43288 0.43916 Eigenvalues --- 0.44715 0.45492 0.46177 0.46266 0.47120 Eigenvalues --- 0.48228 0.48387 0.48929 0.49683 0.50464 Eigenvalues --- 0.51952 0.52535 0.53193 0.54101 0.60091 Eigenvalues --- 0.61599 0.64208 1.28017 Eigenvalue 1 is 1.54D-09 Eigenvector: D63 D65 D67 D19 D64 1 -0.34113 -0.32509 -0.31524 0.22482 -0.21828 D66 D17 D68 D18 D35 1 -0.20224 0.19266 -0.19239 0.17681 0.16956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-1.43723537D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00555 0.09207 0.60449 0.01879 0.27911 Iteration 1 RMS(Cart)= 0.00024183 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 3.27522 0.00000 0.00002 0.00000 0.00002 3.27524 R2 3.24650 -0.00001 -0.00001 0.00000 -0.00002 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00000 -0.00001 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65426 R6 1.84125 -0.00001 -0.00002 0.00000 -0.00002 1.84123 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54002 -0.00001 -0.00002 0.00000 -0.00002 2.54000 R9 2.73587 0.00000 -0.00001 0.00000 -0.00002 2.73585 R10 2.49459 -0.00001 -0.00002 0.00000 -0.00002 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49743 0.00002 0.00003 0.00000 0.00003 2.49746 R13 2.46231 0.00000 -0.00001 0.00000 -0.00001 2.46230 R14 2.60715 0.00000 0.00002 0.00000 0.00002 2.60717 R15 2.19187 -0.00002 -0.00001 0.00000 -0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04177 0.00001 0.00003 0.00000 0.00003 2.04180 R18 2.93575 0.00001 0.00003 0.00000 0.00003 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06036 0.00001 0.00002 0.00000 0.00003 2.06038 R21 2.95520 0.00000 0.00000 0.00000 -0.00001 2.95519 R22 2.88418 -0.00001 -0.00005 0.00000 -0.00005 2.88413 R23 2.90175 -0.00001 -0.00004 0.00000 -0.00004 2.90171 R24 2.84688 0.00000 -0.00003 0.00000 -0.00003 2.84685 R25 2.06374 0.00001 0.00002 0.00000 0.00002 2.06376 R26 2.06368 -0.00001 -0.00002 0.00000 -0.00002 2.06366 R27 2.06420 0.00000 0.00002 0.00000 0.00002 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 -0.00001 -0.00003 0.00000 -0.00003 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 -0.00001 -0.00002 0.00000 -0.00002 2.78672 R32 2.71246 0.00003 0.00007 0.00000 0.00007 2.71253 R33 2.64611 0.00000 0.00001 0.00000 0.00002 2.64613 R34 2.64544 -0.00002 -0.00004 0.00000 -0.00004 2.64541 R35 2.61838 0.00002 0.00003 0.00000 0.00003 2.61841 R36 2.04918 0.00001 0.00002 0.00000 0.00002 2.04920 R37 2.64506 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64406 -0.00001 -0.00002 0.00000 -0.00002 2.64404 R40 2.61935 0.00001 0.00003 0.00000 0.00003 2.61938 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00001 0.00002 0.00000 0.00002 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00000 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 -0.00001 -0.00002 0.00000 -0.00002 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86039 0.00001 0.00003 0.00000 0.00003 1.86042 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11323 0.00000 -0.00002 0.00000 -0.00002 2.11321 A5 2.25528 0.00001 0.00003 0.00000 0.00004 2.25531 A6 1.78840 0.00002 0.00003 0.00000 0.00003 1.78844 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95763 -0.00001 -0.00002 0.00000 -0.00002 1.95761 A9 2.00889 -0.00001 -0.00002 0.00000 -0.00002 2.00886 A10 2.12274 0.00001 0.00004 0.00000 0.00005 2.12279 A11 2.15153 0.00000 -0.00002 0.00000 -0.00002 2.15151 A12 1.92893 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00002 0.00000 0.00001 2.20985 A15 1.95440 0.00002 0.00008 0.00000 0.00008 1.95448 A16 1.90047 -0.00001 -0.00002 0.00000 -0.00002 1.90045 A17 1.86050 -0.00001 -0.00003 0.00000 -0.00004 1.86046 A18 1.93145 -0.00001 -0.00003 0.00000 -0.00003 1.93142 A19 1.91791 0.00000 -0.00003 0.00000 -0.00003 1.91788 A20 1.89698 0.00001 0.00004 0.00000 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0.00000 -0.00006 3.13173 D122 0.00078 0.00000 -0.00008 0.00000 -0.00009 0.00069 D123 -0.00868 0.00000 -0.00006 0.00000 -0.00006 -0.00874 D124 -3.13970 0.00000 -0.00008 0.00000 -0.00009 -3.13979 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001056 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-2.282232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927918 6.677690 2 9 0 -2.006185 10.812511 2.835516 3 9 0 2.413184 9.468318 0.000853 4 8 0 1.073031 8.393394 4.472323 5 7 0 1.116860 11.170579 5.083987 6 7 0 2.152633 10.907546 5.912785 7 7 0 2.697541 12.553310 4.461013 8 7 0 -0.511491 7.358092 6.486377 9 7 0 3.790004 4.281170 11.977987 10 6 0 3.071303 11.761270 5.500746 11 6 0 1.461845 12.147084 4.227213 12 6 0 -0.104900 10.396319 5.145678 13 6 0 -0.064358 9.169085 4.193961 14 6 0 -1.365210 8.319714 4.372526 15 6 0 -1.374012 7.104573 3.433820 16 6 0 -1.499539 7.859485 5.800692 17 6 0 -2.209284 7.235602 8.040800 18 6 0 -0.891017 7.006887 7.765463 19 6 0 2.997880 4.743523 11.267995 20 6 0 0.109590 6.428521 8.681388 21 6 0 -0.108398 6.397947 10.064249 22 6 0 0.832851 5.842981 10.916277 23 6 0 2.017454 5.315486 10.389350 24 6 0 2.251137 5.348202 9.010224 25 6 0 1.300408 5.902000 8.167174 26 6 0 0.063029 9.652208 2.751845 27 6 0 1.188627 9.324935 1.997867 28 6 0 1.314196 9.798906 0.702246 29 6 0 0.354151 10.599520 0.106107 30 6 0 -0.774463 10.932146 0.846907 31 6 0 -0.898445 10.457611 2.141429 32 1 0 4.042938 11.818913 5.970682 33 1 0 0.791074 12.526713 3.469999 34 1 0 0.903505 7.945453 5.320820 35 1 0 -2.219674 8.957453 4.136197 36 1 0 -2.757826 7.022021 8.946016 37 1 0 -1.011515 6.825053 10.485984 38 1 0 0.658280 5.824798 11.985830 39 1 0 3.169730 4.939585 8.604963 40 1 0 1.475117 5.923592 7.098001 41 1 0 1.961695 8.704707 2.431014 42 1 0 0.486809 10.952838 -0.909179 43 1 0 -1.557593 11.555463 0.432298 44 1 0 -0.946569 11.044999 4.901387 45 1 0 -0.209764 10.061728 6.178064 46 1 0 -0.495095 6.482287 3.614987 47 1 0 -2.270839 6.503542 3.600149 48 1 0 -1.365166 7.427021 2.390260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648876 4.244153 4.790148 0.000000 5 N 5.472185 3.864873 5.515106 2.844083 0.000000 6 N 5.994972 5.174397 6.090172 3.092156 1.352375 7 N 7.660871 5.272349 5.430567 4.465878 2.190570 8 N 2.553166 5.243654 7.420835 2.763870 4.376446 9 N 9.348777 12.642745 13.124553 8.979272 10.106281 10 C 7.270094 5.812442 5.994962 4.048868 2.083856 11 C 6.606882 3.968014 5.093422 3.781725 1.344112 12 C 4.096409 3.020753 5.802685 2.419223 1.447751 13 C 4.035557 2.883906 4.879540 1.404576 2.488654 14 C 2.848971 2.997880 5.891271 2.441394 3.846333 15 C 3.717709 3.808729 5.631643 2.954245 5.045780 16 C 1.733180 4.215367 7.178849 2.944103 4.280485 17 C 1.717968 6.319059 9.539024 4.984787 5.940540 18 C 2.539573 6.326986 8.790083 4.077335 5.343989 19 C 8.191498 11.531694 12.231682 7.950331 9.115220 20 C 3.986026 7.607240 9.481488 4.743962 6.036805 21 C 4.704243 8.680124 10.819311 6.053695 7.005875 22 C 6.078561 9.902276 11.609781 6.934468 7.904403 23 C 6.760533 10.171891 11.194797 6.736220 7.952362 24 C 6.292495 9.279573 9.908097 5.590498 7.113508 25 C 4.975473 7.967010 8.980295 4.462137 6.107181 26 C 5.265367 2.373805 3.622844 2.358974 2.975717 27 C 6.429425 3.622342 2.346947 2.646520 3.596622 28 C 7.599838 4.074698 1.344996 4.030769 4.595659 29 C 7.843842 3.614723 2.351661 4.944454 5.068246 30 C 6.924221 2.342224 3.608281 4.796055 4.646160 31 C 5.600332 1.354548 4.065421 3.685210 3.637090 32 H 8.071098 6.887235 6.619687 4.774894 3.125460 33 H 6.764363 3.341515 4.901020 4.262450 2.133118 34 H 4.125932 4.781532 5.735878 0.974340 3.240841 35 H 2.849034 2.275651 6.231005 3.357536 4.114449 36 H 2.453816 7.229868 10.617893 6.047319 6.865785 37 H 4.432299 8.684403 11.342547 6.555086 7.252252 38 H 6.777207 10.756621 12.648897 7.951257 8.742031 39 H 7.114944 9.724601 9.752564 5.779590 7.445592 40 H 4.914987 7.361370 7.988401 3.627090 5.631649 41 H 6.571575 4.511156 2.587011 2.248017 3.719212 42 H 8.878009 4.500828 2.596705 5.987902 6.030125 43 H 7.363701 2.555126 4.506593 5.765472 5.379502 44 H 4.130240 2.333380 6.147283 3.360638 2.075295 45 H 3.542397 3.868259 6.737205 2.708958 2.046091 46 H 4.208205 4.652076 5.516922 2.616558 5.170730 47 H 3.467198 4.384281 6.609455 3.938743 5.954789 48 H 4.613289 3.474291 4.914478 3.348681 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474951 6.433528 0.000000 9 N 9.131075 11.230614 7.624179 0.000000 10 C 1.320067 1.359438 5.761585 9.920841 0.000000 11 C 2.203360 1.321600 5.650869 11.285718 2.088323 12 C 2.438496 3.602091 3.345686 9.962218 3.475261 13 C 3.300249 4.376344 2.955468 9.966889 4.273111 14 C 4.630819 5.868314 2.474251 10.036389 5.727114 15 C 5.748486 6.879056 3.182187 10.375040 6.761497 16 C 4.758319 6.437563 1.302996 8.884964 6.017184 17 C 6.085880 8.072783 2.305154 7.760256 7.403928 18 C 5.283120 7.386471 1.379655 6.861987 6.590379 19 C 8.209013 10.364265 6.481938 1.159880 9.083794 20 C 5.648084 7.875412 2.463315 5.387405 6.879422 21 C 6.533253 8.783966 3.726329 4.831220 7.726662 22 C 7.240620 9.496106 4.871020 3.508737 8.328553 23 C 7.164429 9.380501 5.079469 2.595287 8.158259 24 C 6.364757 8.532771 4.247538 3.509173 7.356396 25 C 5.555542 7.741288 2.868494 4.831923 6.676598 26 C 3.991723 4.275313 4.420381 11.307524 4.588497 27 C 4.331345 4.332011 5.187061 11.480834 4.663728 28 C 5.392752 4.860938 6.538109 12.795209 5.473929 29 C 6.086619 5.317329 7.208608 13.880497 6.150993 30 C 5.850779 5.267329 6.681814 13.746665 6.093897 31 C 4.871821 4.764824 5.351198 12.525489 5.361291 32 H 2.099333 2.151403 6.395912 9.642057 1.080850 33 H 3.231524 2.148821 6.124529 12.221638 3.147901 34 H 3.268751 5.018982 1.925027 8.128759 4.392287 35 H 5.106485 6.100385 3.316503 10.930578 6.141484 36 H 6.957758 8.970588 3.347953 7.718756 8.264934 37 H 6.898748 9.103313 4.065835 5.634891 8.117158 38 H 8.059112 10.298269 5.827807 3.491496 9.117056 39 H 6.625622 8.681250 4.887634 3.492212 7.495415 40 H 5.167548 7.238867 2.525567 5.645398 6.259195 41 H 4.124522 4.412948 4.937205 10.679658 4.471807 42 H 7.022550 6.023936 8.283300 14.882920 6.958470 43 H 6.649910 5.944107 7.440708 14.656572 6.867183 44 H 3.262954 3.968434 4.036678 10.874869 4.124993 45 H 2.523232 4.196269 2.737836 9.113293 3.756675 46 H 5.645640 6.911296 3.002030 9.651258 6.644016 47 H 6.656623 7.875632 3.486527 10.576433 7.732687 48 H 6.074301 6.860937 4.184696 11.331225 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346472 1.553548 0.000000 14 C 4.760474 2.549202 1.563820 0.000000 15 C 5.839389 3.921313 2.560316 1.535518 0.000000 16 C 5.443265 2.968095 2.521186 1.506490 2.487515 17 C 7.221031 4.774965 4.810118 3.917141 4.683921 18 C 6.669093 4.355399 4.256065 3.668841 4.359582 19 C 10.331733 8.891800 8.888467 8.909163 9.276976 20 C 7.373618 5.318898 5.260984 4.931322 5.495006 21 C 8.342016 6.338717 6.491642 6.137464 6.787023 22 C 9.213085 7.410269 7.553641 7.333918 7.902469 23 C 9.216906 7.603641 7.587292 7.527946 7.942435 24 C 8.350148 6.780053 6.569402 6.589088 6.879158 25 C 7.385826 5.594929 5.321921 5.229743 5.568064 26 C 3.218353 2.512436 1.526215 2.538112 3.003435 27 C 3.606821 3.567884 2.533198 3.629265 3.682267 28 C 4.238057 4.702640 3.806463 4.778931 4.684804 29 C 4.539323 5.064513 4.351074 5.133814 5.125902 30 C 4.231267 4.383476 3.849079 4.427615 4.658529 31 C 3.574323 3.107891 2.562985 3.125103 3.624818 32 H 3.132000 4.461947 5.200789 6.636758 7.616037 33 H 1.080474 2.854689 3.539711 4.812791 5.838537 34 H 4.377376 2.655993 1.924537 2.487247 3.074887 35 H 4.871920 2.749846 2.166452 1.092095 2.154448 36 H 8.144876 5.732929 5.869130 4.953807 5.683842 37 H 8.579845 6.488048 6.780940 6.303450 7.067004 38 H 10.040575 8.262501 8.509975 8.263263 8.882843 39 H 8.604046 7.243328 6.914111 7.064310 7.216195 40 H 6.853718 5.129650 4.619161 4.608370 4.789412 41 H 3.914861 3.808119 2.725531 3.871174 3.833143 42 H 5.362783 6.109102 5.433931 6.185445 6.093722 43 H 4.885530 5.066546 4.698368 5.102204 5.371524 44 H 2.733049 1.090353 2.190388 2.807513 4.226514 45 H 3.308898 1.090307 2.180509 2.762179 4.198942 46 H 6.024480 4.220772 2.782019 2.169587 1.092042 47 H 6.795270 4.715258 3.510882 2.171454 1.092338 48 H 5.800464 4.242325 2.824929 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734817 6.613607 5.702111 0.000000 20 C 3.596577 2.537500 1.474667 4.227525 0.000000 21 C 4.716915 3.034754 2.503541 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453541 2.420887 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538520 4.939374 3.764811 2.453730 2.421042 25 C 4.155922 3.756647 2.486864 3.720023 1.399889 26 C 3.866645 6.243111 5.748417 10.258330 6.749356 27 C 4.882137 7.240729 6.554650 10.497524 7.363627 28 C 6.137802 8.534624 7.908690 11.833289 8.745129 29 C 6.585762 8.991468 8.551210 12.879043 9.538999 30 C 5.874263 8.214332 7.955355 12.693648 9.079829 31 C 4.527889 6.848520 6.598281 11.451041 7.747308 32 H 6.813591 8.023865 7.121850 8.900270 7.202464 33 H 5.697549 7.608563 7.193673 11.236404 8.050525 34 H 2.451997 4.194238 3.174508 7.071609 3.771579 35 H 2.120065 4.267412 4.329159 9.789925 5.699100 36 H 3.489656 1.079783 2.208825 6.611452 2.940127 37 H 4.822881 2.753566 2.729252 4.584709 2.161175 38 H 6.859451 5.077061 4.648565 2.675476 3.403656 39 H 6.179953 5.875692 4.633375 2.675763 3.404001 40 H 3.778792 4.023065 2.686564 4.593497 2.150985 41 H 4.904005 7.143181 6.283065 9.739450 6.904962 42 H 7.650933 10.059269 9.629037 13.897648 10.610878 43 H 6.517920 8.773552 8.655009 13.585551 9.854569 44 H 3.355894 5.095279 4.950996 9.787796 6.059352 45 H 2.579885 3.931266 3.509415 8.029924 4.423666 46 H 2.771803 4.805596 4.202192 8.590268 5.102643 47 H 2.697382 4.501009 4.416684 9.468522 5.611689 48 H 3.440367 5.716448 5.412406 10.249463 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386114 0.000000 26 C 8.005676 9.042167 8.997689 7.904403 6.702309 27 C 8.678483 9.580639 9.337003 8.131205 7.056156 28 C 10.061679 10.963917 10.697458 9.471489 8.420879 29 C 10.818122 11.820051 11.680440 10.509909 9.377787 30 C 10.293784 11.396284 11.419277 10.342844 9.121062 31 C 8.937344 10.064302 10.147518 9.121747 7.867537 32 H 7.961015 8.394959 8.119223 7.370175 6.881563 33 H 9.047373 10.006052 10.068924 9.184601 8.136934 34 H 5.091055 5.977836 5.817870 4.708877 3.526324 35 H 6.793406 8.061473 8.385649 7.534652 6.162430 36 H 2.942683 4.262045 5.272455 5.281619 4.281391 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873038 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238489 9.025711 8.650147 7.391610 6.418411 42 H 11.896110 12.886885 12.719252 11.529066 10.418881 43 H 11.021553 12.176227 12.282555 11.252437 9.997906 44 H 6.996625 8.149002 8.469385 7.717600 6.493435 45 H 5.341910 6.429272 6.724749 6.024491 4.851857 46 H 6.461395 7.448557 7.318902 6.159263 4.927776 47 H 6.817029 7.974645 8.117523 7.145067 5.828668 48 H 7.844014 8.946140 8.937904 7.824516 6.542454 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558345 5.490928 6.267606 7.034722 7.088497 33 H 3.050996 3.546351 3.921103 3.901378 3.445892 34 H 3.196724 3.609195 4.993514 5.876997 5.634875 35 H 2.758595 4.040299 4.998829 5.055945 4.099692 36 H 7.296771 8.315930 9.604801 10.031296 9.209690 37 H 8.304478 9.118014 10.486861 11.128949 10.480278 38 H 10.013484 10.596775 11.980944 12.806962 12.337478 39 H 8.131383 8.173726 9.460916 10.592115 10.566688 40 H 5.897935 6.136985 7.479948 8.485720 8.320000 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753122 3.993509 4.929157 4.988491 4.059700 45 H 3.461372 4.469050 5.690001 6.121755 5.431183 46 H 3.332404 3.678403 4.770488 5.475862 5.248006 47 H 4.010070 4.742939 5.666546 5.989653 5.425128 48 H 2.668697 3.205918 3.956540 4.270615 3.875148 31 32 33 34 35 31 C 0.000000 32 H 6.397937 0.000000 33 H 2.983415 4.162813 0.000000 34 H 4.434691 5.028126 4.942279 0.000000 35 H 2.824043 7.125560 4.716783 3.490233 0.000000 36 H 7.846209 8.838166 8.537160 5.234513 5.212473 37 H 9.101641 8.418675 9.218585 5.621523 6.806363 38 H 10.990841 9.141517 10.837559 6.998548 8.928208 39 H 9.422098 7.418025 9.465219 4.995659 8.072101 40 H 7.124516 6.528351 7.565152 2.751915 5.623885 41 H 3.367036 5.153553 4.130082 3.169733 4.522762 42 H 3.386796 7.792858 4.663353 6.930432 6.063203 43 H 2.135623 7.880930 3.960707 6.556434 4.572404 44 H 2.822182 5.161154 2.695135 3.633990 2.562062 45 H 4.114053 4.606103 3.796241 2.540247 3.070567 46 H 4.258787 7.390713 6.181452 2.647037 3.061419 47 H 4.432380 8.586989 6.758021 3.887965 2.512299 48 H 3.076397 7.832990 5.641106 3.742168 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726901 2.457287 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747580 4.298186 4.956597 2.472027 0.000000 41 H 8.218915 8.789517 10.064158 7.331653 5.454550 42 H 11.095218 12.212016 13.878309 11.570488 9.507103 43 H 9.719880 11.124369 13.085669 11.528655 9.238339 44 H 5.985318 6.999992 8.945131 8.242358 6.076058 45 H 4.836734 5.447664 7.241217 6.599028 4.561719 46 H 5.816454 6.898897 8.475469 6.380496 4.040453 47 H 5.392983 7.007424 8.908427 7.556051 5.157858 48 H 6.714273 8.125772 9.936619 8.085490 5.700029 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476350 5.985461 4.539459 0.000000 45 H 4.538405 7.176929 6.087833 1.771893 0.000000 46 H 3.518062 6.435685 6.082395 4.762037 4.411709 47 H 4.911858 6.909045 6.005490 4.906296 4.853283 48 H 3.564007 5.171799 4.573257 4.423884 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662288564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237721434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000018 0.000013 0.000017 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3659 3471. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3646 3540. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000194 0.000001928 0.000001172 2 9 0.000000456 0.000001794 0.000001337 3 9 -0.000001586 -0.000000630 -0.000000716 4 8 -0.000000596 -0.000000282 -0.000000209 5 7 0.000001087 -0.000000451 0.000000041 6 7 0.000001964 -0.000001041 -0.000000302 7 7 0.000002055 -0.000001722 -0.000000072 8 7 -0.000000505 0.000000448 0.000000294 9 7 -0.000000105 -0.000003141 -0.000001957 10 6 0.000002574 -0.000001666 -0.000000869 11 6 0.000002061 -0.000000282 -0.000000250 12 6 0.000001016 -0.000000014 0.000000408 13 6 -0.000000015 0.000000620 0.000000264 14 6 -0.000000836 0.000001245 0.000000593 15 6 -0.000001588 0.000001223 0.000000547 16 6 -0.000000192 0.000001206 0.000000468 17 6 0.000000320 0.000001352 0.000000982 18 6 0.000000232 0.000000419 0.000000268 19 6 0.000000058 -0.000002459 -0.000001359 20 6 -0.000000218 -0.000000335 0.000000072 21 6 0.000000514 -0.000000182 -0.000000471 22 6 0.000000659 -0.000001106 -0.000000511 23 6 -0.000000167 -0.000001755 -0.000001196 24 6 -0.000000631 -0.000001683 -0.000001368 25 6 -0.000000644 -0.000000949 -0.000000594 26 6 -0.000000521 0.000000493 0.000000201 27 6 -0.000000804 -0.000000032 -0.000000369 28 6 -0.000001124 0.000000074 -0.000000253 29 6 -0.000000797 0.000000553 0.000000422 30 6 -0.000000392 0.000001359 0.000000802 31 6 -0.000000217 0.000001373 0.000000759 32 1 0.000002215 -0.000002473 -0.000001040 33 1 0.000001621 -0.000000076 0.000000273 34 1 -0.000000295 -0.000000563 -0.000000114 35 1 -0.000000141 0.000001835 0.000000977 36 1 0.000000372 0.000001465 0.000001093 37 1 0.000000954 0.000000148 0.000000263 38 1 0.000000928 -0.000001108 -0.000000512 39 1 -0.000001089 -0.000002219 -0.000001590 40 1 -0.000001036 -0.000000912 -0.000000889 41 1 -0.000001117 -0.000000629 -0.000000661 42 1 -0.000000980 0.000000776 0.000000198 43 1 -0.000000045 0.000001903 0.000001205 44 1 0.000001282 0.000001092 0.000000753 45 1 0.000001258 0.000000118 0.000000418 46 1 -0.000002119 0.000000758 0.000000037 47 1 -0.000002092 0.000001920 0.000000825 48 1 -0.000001970 0.000001605 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003141 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000386 RMS 0.000000093 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -2.24D-08 DEPred=-2.28D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.29D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00019 0.00073 0.00199 0.00425 Eigenvalues --- 0.00555 0.00598 0.00865 0.01055 0.01183 Eigenvalues --- 0.01323 0.01548 0.01675 0.01795 0.01860 Eigenvalues --- 0.01937 0.01981 0.02049 0.02058 0.02130 Eigenvalues --- 0.02152 0.02165 0.02218 0.02238 0.02272 Eigenvalues --- 0.02314 0.02441 0.02540 0.02621 0.02831 Eigenvalues --- 0.03058 0.03154 0.03363 0.03636 0.04037 Eigenvalues --- 0.04374 0.04579 0.04793 0.05222 0.05343 Eigenvalues --- 0.05554 0.05687 0.06157 0.06312 0.07281 Eigenvalues --- 0.07877 0.08126 0.08443 0.08904 0.09854 Eigenvalues --- 0.10902 0.11842 0.12294 0.13023 0.13646 Eigenvalues --- 0.14206 0.14573 0.15109 0.15270 0.15376 Eigenvalues --- 0.15733 0.15790 0.15868 0.16022 0.16068 Eigenvalues --- 0.16546 0.17349 0.18182 0.19527 0.20195 Eigenvalues --- 0.20540 0.20960 0.21537 0.21766 0.21928 Eigenvalues --- 0.22311 0.22589 0.22990 0.23300 0.23624 Eigenvalues --- 0.24387 0.24781 0.24925 0.25666 0.26580 Eigenvalues --- 0.27083 0.27643 0.28864 0.29650 0.29825 Eigenvalues --- 0.30394 0.31295 0.32028 0.33199 0.33889 Eigenvalues --- 0.34137 0.34245 0.34581 0.34774 0.35044 Eigenvalues --- 0.35107 0.35240 0.35323 0.35533 0.35567 Eigenvalues --- 0.35690 0.35879 0.36152 0.36352 0.36509 Eigenvalues --- 0.36987 0.37236 0.38839 0.39373 0.39672 Eigenvalues --- 0.41121 0.41367 0.42715 0.43074 0.43354 Eigenvalues --- 0.44923 0.45419 0.46041 0.46302 0.46963 Eigenvalues --- 0.48096 0.48352 0.48833 0.49602 0.51214 Eigenvalues --- 0.51780 0.53274 0.54238 0.57141 0.58341 Eigenvalues --- 0.61646 0.75152 1.27454 Eigenvalue 1 is 7.07D-09 Eigenvector: D63 D67 D65 D64 D68 1 0.25511 0.25095 0.24473 0.23498 0.23082 D66 D49 D48 D41 D39 1 0.22460 -0.17559 -0.16483 0.14871 0.14176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-3.37339469D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84040 0.00065 0.00510 0.16150 -0.00766 Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06377 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13789 0.00000 0.00000 0.00002 0.00002 3.13791 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 0.00000 0.00002 0.00001 0.00595 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D93 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D94 0.00329 0.00000 0.00000 -0.00001 -0.00001 0.00328 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 -0.00001 -0.00001 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 -0.00001 -0.00001 0.00337 D101 -3.10972 0.00000 0.00000 0.00001 0.00001 -3.10972 D102 0.02731 0.00000 0.00000 0.00001 0.00001 0.02733 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13882 D105 -0.02203 0.00000 0.00000 -0.00002 -0.00002 -0.02205 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 -0.00001 -0.00001 -3.13749 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13173 0.00000 0.00000 0.00001 0.00001 3.13174 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.857121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927857 6.677662 2 9 0 -2.006209 10.812478 2.835523 3 9 0 2.413189 9.468394 0.000855 4 8 0 1.073039 8.393401 4.472319 5 7 0 1.116873 11.170571 5.083981 6 7 0 2.152667 10.907489 5.912736 7 7 0 2.697575 12.553262 4.460970 8 7 0 -0.511491 7.358132 6.486404 9 7 0 3.789997 4.281137 11.977976 10 6 0 3.071350 11.761191 5.500674 11 6 0 1.461860 12.147071 4.227204 12 6 0 -0.104900 10.396325 5.145671 13 6 0 -0.064357 9.169087 4.193957 14 6 0 -1.365206 8.319722 4.372531 15 6 0 -1.373989 7.104569 3.433836 16 6 0 -1.499540 7.859504 5.800705 17 6 0 -2.209312 7.235546 8.040779 18 6 0 -0.891028 7.006894 7.765477 19 6 0 2.997868 4.743526 11.268012 20 6 0 0.109580 6.428536 8.681407 21 6 0 -0.108421 6.397941 10.064268 22 6 0 0.832831 5.842979 10.916297 23 6 0 2.017445 5.315505 10.389369 24 6 0 2.251142 5.348246 9.010247 25 6 0 1.300411 5.902045 8.167198 26 6 0 0.063023 9.652212 2.751842 27 6 0 1.188632 9.324971 1.997866 28 6 0 1.314192 9.798958 0.702250 29 6 0 0.354129 10.599550 0.106111 30 6 0 -0.774490 10.932154 0.846915 31 6 0 -0.898461 10.457610 2.141434 32 1 0 4.043005 11.818796 5.970572 33 1 0 0.791073 12.526735 3.470021 34 1 0 0.903510 7.945458 5.320816 35 1 0 -2.219674 8.957457 4.136193 36 1 0 -2.757875 7.021927 8.945972 37 1 0 -1.011547 6.825026 10.486003 38 1 0 0.658254 5.824779 11.985850 39 1 0 3.169745 4.939649 8.604989 40 1 0 1.475139 5.923659 7.098029 41 1 0 1.961711 8.704755 2.431010 42 1 0 0.486776 10.952881 -0.909172 43 1 0 -1.557629 11.555457 0.432303 44 1 0 -0.946554 11.045021 4.901373 45 1 0 -0.209773 10.061729 6.178054 46 1 0 -0.495063 6.482298 3.615029 47 1 0 -2.270808 6.503526 3.600168 48 1 0 -1.365136 7.426990 2.390268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904759 0.000000 3 F 8.728058 5.419685 0.000000 4 O 4.648900 4.244149 4.790158 0.000000 5 N 5.472238 3.864898 5.515071 2.844068 0.000000 6 N 5.995028 5.174410 6.090091 3.092093 1.352374 7 N 7.660927 5.272380 5.430462 4.465836 2.190570 8 N 2.553164 5.243627 7.420870 2.763884 4.376419 9 N 9.348788 12.642740 13.124583 8.979280 10.106288 10 C 7.270151 5.812460 5.994840 4.048799 2.083854 11 C 6.606933 3.968051 5.093365 3.781706 1.344112 12 C 4.096459 3.020752 5.802669 2.419225 1.447754 13 C 4.035581 2.883898 4.879542 1.404579 2.488651 14 C 2.848971 2.997851 5.891287 2.441398 3.846325 15 C 3.717680 3.808710 5.631674 2.954231 5.045765 16 C 1.733177 4.215338 7.178875 2.944115 4.280475 17 C 1.717970 6.319049 9.539052 4.984813 5.940587 18 C 2.539578 6.326969 8.790119 4.077358 5.343995 19 C 8.191508 11.531688 12.231723 7.950345 9.115223 20 C 3.986032 7.607225 9.481526 4.743982 6.036804 21 C 4.704261 8.680120 10.819357 6.053726 7.005897 22 C 6.078577 9.902272 11.609826 6.934494 7.904418 23 C 6.760539 10.171877 11.194835 6.736232 7.952356 24 C 6.292497 9.279552 9.908130 5.590500 7.113480 25 C 4.975470 7.966985 8.980328 4.462139 6.107150 26 C 5.265381 2.373803 3.622844 2.358979 2.975716 27 C 6.429446 3.622341 2.346948 2.646527 3.596595 28 C 7.599853 4.074696 1.344998 4.030778 4.595631 29 C 7.843848 3.614724 2.351663 4.944462 5.068238 30 C 6.924220 2.342225 3.608283 4.796059 4.646163 31 C 5.600336 1.354547 4.065422 3.685214 3.637096 32 H 8.071158 6.887250 6.619533 4.774808 3.125459 33 H 6.764409 3.341565 4.901003 4.262459 2.133118 34 H 4.125953 4.781521 5.735891 0.974340 3.240828 35 H 2.849043 2.275612 6.231011 3.357543 4.114452 36 H 2.453810 7.229859 10.617920 6.047347 6.865849 37 H 4.432328 8.684409 11.342599 6.555127 7.252294 38 H 6.777231 10.756625 12.648946 7.951289 8.742060 39 H 7.114942 9.724575 9.752591 5.779579 7.445547 40 H 4.914982 7.361338 7.988428 3.627074 5.631592 41 H 6.571604 4.511155 2.587012 2.248027 3.719174 42 H 8.878011 4.500826 2.596712 5.987912 6.030116 43 H 7.363697 2.555133 4.506592 5.765478 5.379517 44 H 4.130317 2.333385 6.147251 3.360644 2.075292 45 H 3.542444 3.868245 6.737193 2.708958 2.046097 46 H 4.208163 4.652058 5.516970 2.616526 5.170692 47 H 3.467151 4.384262 6.609487 3.938729 5.954778 48 H 4.613273 3.474299 4.914506 3.348669 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474904 6.433495 0.000000 9 N 9.131075 11.230620 7.624176 0.000000 10 C 1.320069 1.359436 5.761540 9.920843 0.000000 11 C 2.203360 1.321600 5.650844 11.285726 2.088321 12 C 2.438501 3.602090 3.345669 9.962236 3.475263 13 C 3.300218 4.376323 2.955470 9.966898 4.273075 14 C 4.630788 5.868293 2.474257 10.036389 5.727080 15 C 5.748431 6.879018 3.182196 10.375011 6.761434 16 C 4.758296 6.437548 1.302996 8.884964 6.017160 17 C 6.085934 8.072835 2.305148 7.760269 7.403985 18 C 5.283121 7.386476 1.379654 6.861990 6.590381 19 C 8.209006 10.364264 6.481939 1.159880 9.083788 20 C 5.648076 7.875409 2.463314 5.387408 6.879415 21 C 6.533281 8.783993 3.726331 4.831232 7.726693 22 C 7.240639 9.496127 4.871020 3.508753 8.328577 23 C 7.164413 9.380491 5.079466 2.595291 8.158243 24 C 6.364704 8.532730 4.247536 3.509161 7.356338 25 C 5.555485 7.741245 2.868491 4.831916 6.676539 26 C 3.991689 4.275286 4.420388 11.307535 4.588453 27 C 4.331274 4.331934 5.187085 11.480853 4.663632 28 C 5.392685 4.860856 6.538134 12.795232 5.473832 29 C 6.086581 5.317286 7.208623 13.880516 6.150936 30 C 5.850761 5.267316 6.681814 13.746676 6.093871 31 C 4.871806 4.764816 5.351194 12.525495 5.361270 32 H 2.099334 2.151400 6.395861 9.642055 1.080850 33 H 3.231525 2.148821 6.124516 12.221651 3.147899 34 H 3.268699 5.018950 1.925039 8.128767 4.392232 35 H 5.106475 6.100379 3.316508 10.930585 6.141471 36 H 6.957840 8.970665 3.347947 7.718783 8.265021 37 H 6.898806 9.103367 4.065839 5.634907 8.117221 38 H 8.059151 10.298307 5.827810 3.491519 9.117101 39 H 6.625541 8.681183 4.887633 3.492190 7.495325 40 H 5.167449 7.238789 2.525568 5.645381 6.259091 41 H 4.124430 4.412849 4.937241 10.679682 4.471681 42 H 7.022513 6.023892 8.283315 14.882944 6.958413 43 H 6.649910 5.944118 7.440704 14.656582 6.867180 44 H 3.262965 3.968428 4.036676 10.874895 4.124998 45 H 2.523258 4.196282 2.737800 9.113315 3.756699 46 H 5.645552 6.911234 3.002025 9.651204 6.643920 47 H 6.656575 7.875602 3.486533 10.576391 7.732633 48 H 6.074257 6.860910 4.184708 11.331193 6.938468 11 12 13 14 15 11 C 0.000000 12 C 2.522584 0.000000 13 C 3.346466 1.553550 0.000000 14 C 4.760465 2.549195 1.563815 0.000000 15 C 5.839375 3.921304 2.560304 1.535521 0.000000 16 C 5.443255 2.968089 2.521190 1.506496 2.487521 17 C 7.221076 4.775010 4.810141 3.917142 4.683892 18 C 6.669099 4.355413 4.256080 3.668848 4.359576 19 C 10.331736 8.891815 8.888479 8.909167 9.276959 20 C 7.373617 5.318908 5.260996 4.931328 5.494998 21 C 8.342038 6.338745 6.491667 6.137477 6.787018 22 C 9.213101 7.410292 7.553661 7.333928 7.902461 23 C 9.216900 7.603647 7.587300 7.527947 7.942419 24 C 8.350119 6.780043 6.569400 6.589086 6.879143 25 C 7.385795 5.594915 5.321917 5.229740 5.568051 26 C 3.218347 2.512433 1.526215 2.538110 3.003433 27 C 3.606778 3.567871 2.533199 3.629276 3.682285 28 C 4.238012 4.702623 3.806462 4.778941 4.684828 29 C 4.539306 5.064502 4.351074 5.133817 5.125919 30 C 4.231270 4.383465 3.849076 4.427608 4.658537 31 C 3.574330 3.107883 2.562981 3.125094 3.624820 32 H 3.131997 4.461951 5.200744 6.636716 7.615956 33 H 1.080475 2.854683 3.539724 4.812798 5.838552 34 H 4.377361 2.655996 1.924537 2.487245 3.074864 35 H 4.871921 2.749846 2.166452 1.092097 2.154457 36 H 8.144939 5.732986 5.869155 4.953803 5.683802 37 H 8.579887 6.488091 6.780976 6.303470 7.067006 38 H 10.040604 8.262535 8.510003 8.263278 8.882838 39 H 8.603999 7.243307 6.914099 7.064303 7.216178 40 H 6.853661 5.129617 4.619143 4.608364 4.789404 41 H 3.914805 3.808107 2.725535 3.871193 3.833165 42 H 5.362764 6.109088 5.433930 6.185446 6.093740 43 H 4.885550 5.066542 4.698368 5.102195 5.371529 44 H 2.733034 1.090352 2.190396 2.807525 4.226527 45 H 3.308901 1.090306 2.180503 2.762159 4.198920 46 H 6.024447 4.220747 2.781996 2.169582 1.092045 47 H 6.795262 4.715254 3.510873 2.171458 1.092338 48 H 5.800466 4.242333 2.824929 2.174014 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431261 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734820 6.613616 5.702114 0.000000 20 C 3.596579 2.537504 1.474667 4.227528 0.000000 21 C 4.716921 3.034771 2.503545 3.719559 1.400273 22 C 5.972906 4.411630 3.775455 2.453546 2.420889 23 C 6.316403 5.202682 4.266711 1.435411 2.792117 24 C 5.538519 4.939374 3.764811 2.453729 2.421043 25 C 4.155918 3.756642 2.486861 3.720023 1.399886 26 C 3.866649 6.243128 5.748431 10.258346 6.749370 27 C 4.882156 7.240754 6.554678 10.497551 7.363655 28 C 6.137819 8.534646 7.908717 11.833321 8.745158 29 C 6.585769 8.991480 8.551227 12.879069 9.539019 30 C 5.874258 8.214335 7.955360 12.693662 9.079836 31 C 4.527882 6.848525 6.598284 11.451051 7.747311 32 H 6.813564 8.023927 7.121851 8.900259 7.202455 33 H 5.697547 7.608602 7.193681 11.236412 8.050528 34 H 2.452005 4.194262 3.174530 7.071623 3.771598 35 H 2.120070 4.267420 4.329168 9.789934 5.699108 36 H 3.489648 1.079781 2.208825 6.611472 2.940137 37 H 4.822893 2.753595 2.729260 4.584713 2.161179 38 H 6.859460 5.077084 4.648572 2.675480 3.403661 39 H 6.179950 5.875690 4.633375 2.675761 3.404003 40 H 3.778791 4.023059 2.686565 4.593492 2.150985 41 H 4.904035 7.143215 6.283104 9.739485 6.905001 42 H 7.650940 10.059279 9.629055 13.897679 10.610899 43 H 6.517912 8.773552 8.655011 13.585564 9.854573 44 H 3.355906 5.095343 4.951024 9.787818 6.059373 45 H 2.579861 3.931311 3.509421 8.029939 4.423670 46 H 2.771796 4.805549 4.202168 8.590230 5.102615 47 H 2.697387 4.500963 4.416670 9.468494 5.611672 48 H 3.440380 5.716429 5.412405 10.249444 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789329 2.426807 1.399165 0.000000 25 C 2.414455 2.789205 2.407532 1.386115 0.000000 26 C 8.005701 9.042190 8.997701 7.904406 6.702311 27 C 8.678520 9.580673 9.337027 8.131222 7.056173 28 C 10.061716 10.963952 10.697486 9.471512 8.420901 29 C 10.818150 11.820079 11.680461 10.509924 9.377800 30 C 10.293801 11.396300 11.419285 10.342846 9.121061 31 C 8.937359 10.064314 10.147521 9.121743 7.867531 32 H 7.961052 8.394987 8.119202 7.370102 6.881492 33 H 9.047392 10.006067 10.068923 9.184586 8.136917 34 H 5.091086 5.977862 5.817881 4.708878 3.526324 35 H 6.793422 8.061487 8.385654 7.534653 6.162430 36 H 2.942711 4.262073 5.272470 5.281627 4.281390 37 H 1.084388 2.133377 3.385672 3.873483 3.402043 38 H 2.146807 1.083859 2.157662 3.408604 3.873039 39 H 3.873304 3.408712 2.157100 1.083983 2.147622 40 H 3.395759 3.872756 3.390703 2.142395 1.083568 41 H 8.238536 9.025754 8.650180 7.391637 6.418439 42 H 11.896139 12.886915 12.719276 11.529085 10.418898 43 H 11.021566 12.176241 12.282561 11.252437 9.997903 44 H 6.996663 8.149034 8.469400 7.717600 6.493432 45 H 5.341936 6.429295 6.724754 6.024479 4.851837 46 H 6.461370 7.448527 7.318866 6.159229 4.927745 47 H 6.817013 7.974625 8.117497 7.145045 5.828649 48 H 7.844014 8.946134 8.937888 7.824498 6.542439 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405782 1.385298 0.000000 29 C 2.825259 2.428926 1.384937 0.000000 30 C 2.443036 2.785960 2.380684 1.390395 0.000000 31 C 1.394889 2.378958 2.720461 2.394091 1.384319 32 H 5.558288 5.490811 6.267487 7.034648 7.088460 33 H 3.051020 3.546348 3.921095 3.901392 3.445920 34 H 3.196725 3.609203 4.993523 5.877004 5.634875 35 H 2.758590 4.040304 4.998830 5.055937 4.099675 36 H 7.296788 8.315955 9.604821 10.031306 9.209691 37 H 8.304513 9.118058 10.486904 11.128983 10.480301 38 H 10.013513 10.596814 11.980984 12.806995 12.337500 39 H 8.131378 8.173735 9.460933 10.592125 10.566684 40 H 5.897926 6.136993 7.479963 8.485726 8.319993 41 H 2.146072 1.081635 2.145966 3.402899 3.867487 42 H 3.908238 3.404932 2.147751 1.083160 2.162190 43 H 3.410149 3.868850 3.377206 2.162170 1.083382 44 H 2.753116 3.993487 4.929126 4.988463 4.059677 45 H 3.461365 4.469040 5.689987 6.121743 5.431168 46 H 3.332403 3.678429 4.770526 5.475893 5.248023 47 H 4.010069 4.742958 5.666570 5.989670 5.425137 48 H 2.668706 3.205939 3.956569 4.270643 3.875174 31 32 33 34 35 31 C 0.000000 32 H 6.397907 0.000000 33 H 2.983446 4.162811 0.000000 34 H 4.434690 5.028057 4.942285 0.000000 35 H 2.824027 7.125542 4.716792 3.490236 0.000000 36 H 7.846214 8.838265 8.537212 5.234539 5.212476 37 H 9.101664 8.418749 9.218618 5.621563 6.806388 38 H 10.990860 9.141572 10.837582 6.998579 8.928228 39 H 9.422088 7.417910 9.465192 4.995649 8.072097 40 H 7.124502 6.528226 7.565118 2.751894 5.623882 41 H 3.367038 5.153400 4.130069 3.169748 4.522775 42 H 3.386794 7.792782 4.663362 6.930440 6.063192 43 H 2.135626 7.880919 3.960747 6.556436 4.572385 44 H 2.822167 5.161164 2.695105 3.634000 2.562080 45 H 4.114038 4.606133 3.796234 2.540248 3.070555 46 H 4.258793 7.390592 6.181456 2.646989 3.061422 47 H 4.432383 8.586917 6.758040 3.887941 2.512313 48 H 3.076421 7.832913 5.641144 3.742148 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.726940 2.457289 0.000000 39 H 6.291965 4.957425 4.303633 0.000000 40 H 4.747577 4.298189 4.956598 2.472022 0.000000 41 H 8.218950 8.789571 10.064205 7.331670 5.454569 42 H 11.095225 12.212050 13.878343 11.570503 9.507113 43 H 9.719878 11.124390 13.085688 11.528650 9.238330 44 H 5.985394 7.000048 8.945174 8.242345 6.076038 45 H 4.836795 5.447707 7.241250 6.599005 4.561678 46 H 5.816396 6.898877 8.475442 6.380462 4.040429 47 H 5.392921 7.007413 8.908410 7.556028 5.157848 48 H 6.714242 8.125780 9.936617 8.085466 5.700016 41 42 43 44 45 41 H 0.000000 42 H 4.287927 0.000000 43 H 4.950463 2.518382 0.000000 44 H 4.476331 5.985429 4.539443 0.000000 45 H 4.538399 7.176914 6.087823 1.771897 0.000000 46 H 3.518090 6.435722 6.082411 4.762033 4.411668 47 H 4.911879 6.909064 6.005497 4.906318 4.853264 48 H 3.564023 5.171827 4.573284 4.423913 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774685 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318862 0.0729697 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668798715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244231103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000011 0.000001 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3671 3570. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3671 3570. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000895 0.000001786 0.000002863 2 9 -0.000000045 0.000003034 0.000001383 3 9 -0.000002847 0.000000037 0.000000110 4 8 -0.000003593 -0.000000520 -0.000000342 5 7 -0.000000383 -0.000002238 -0.000001060 6 7 0.000002706 0.000000241 -0.000000815 7 7 0.000002361 -0.000002674 -0.000001247 8 7 0.000001165 0.000002368 -0.000001791 9 7 -0.000000962 -0.000001923 -0.000001700 10 6 0.000002713 -0.000002063 0.000001037 11 6 0.000000521 0.000001819 -0.000000006 12 6 0.000004748 0.000000224 0.000000352 13 6 0.000000879 0.000002756 0.000000901 14 6 -0.000001540 0.000000202 0.000001251 15 6 -0.000000875 -0.000000897 0.000003196 16 6 0.000000472 -0.000001421 -0.000003688 17 6 -0.000001236 0.000002671 0.000001447 18 6 -0.000000663 -0.000001099 -0.000001093 19 6 -0.000000452 -0.000002960 -0.000003544 20 6 -0.000001862 0.000000668 0.000002774 21 6 0.000001293 -0.000000332 -0.000002078 22 6 0.000001167 -0.000001521 -0.000001117 23 6 0.000001206 -0.000002558 0.000001847 24 6 -0.000001373 -0.000001222 -0.000001634 25 6 0.000002002 -0.000001746 -0.000000733 26 6 -0.000000243 0.000002089 0.000001075 27 6 -0.000001625 0.000000363 -0.000001127 28 6 0.000000651 -0.000001673 -0.000001701 29 6 -0.000001157 0.000001399 0.000002255 30 6 0.000000047 0.000001434 -0.000000102 31 6 0.000000068 -0.000000840 -0.000000166 32 1 0.000002151 -0.000002406 -0.000000635 33 1 0.000002128 -0.000000597 0.000000745 34 1 0.000000194 0.000000166 -0.000000292 35 1 0.000001343 0.000000542 0.000001204 36 1 0.000000253 0.000001130 0.000002823 37 1 0.000000363 0.000000505 -0.000000059 38 1 0.000000751 -0.000001136 -0.000001177 39 1 -0.000001732 -0.000002007 -0.000001361 40 1 -0.000001738 -0.000000897 -0.000001500 41 1 -0.000001030 -0.000000731 -0.000000636 42 1 -0.000000474 0.000000420 -0.000000202 43 1 -0.000000296 0.000001913 0.000001765 44 1 0.000000597 0.000000331 0.000000840 45 1 0.000001275 0.000001172 0.000000970 46 1 -0.000003618 0.000001308 -0.000000847 47 1 -0.000002318 0.000001902 0.000000877 48 1 -0.000001889 0.000002981 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004748 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003543 RMS 0.000000810 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 2.76D-10 DEPred=-7.86D-12 R=-3.51D+01 Trust test=-3.51D+01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00157 0.00244 0.00302 0.00451 Eigenvalues --- 0.00514 0.00715 0.00837 0.00931 0.01053 Eigenvalues --- 0.01207 0.01588 0.01601 0.01839 0.01878 Eigenvalues --- 0.01942 0.01977 0.01999 0.02054 0.02099 Eigenvalues --- 0.02134 0.02153 0.02197 0.02226 0.02268 Eigenvalues --- 0.02286 0.02391 0.02454 0.02659 0.02722 Eigenvalues --- 0.02815 0.03102 0.03413 0.04098 0.04241 Eigenvalues --- 0.04557 0.04631 0.05012 0.05266 0.05386 Eigenvalues --- 0.05484 0.05628 0.05853 0.06264 0.06769 Eigenvalues --- 0.07066 0.07990 0.08209 0.08409 0.10393 Eigenvalues --- 0.11295 0.11968 0.12395 0.12727 0.13778 Eigenvalues --- 0.14134 0.14278 0.14916 0.15246 0.15530 Eigenvalues --- 0.15647 0.15724 0.15880 0.16060 0.16108 Eigenvalues --- 0.16705 0.17366 0.17959 0.19274 0.19622 Eigenvalues --- 0.20121 0.21004 0.21393 0.21588 0.21937 Eigenvalues --- 0.22385 0.22570 0.22971 0.23241 0.23654 Eigenvalues --- 0.24199 0.24461 0.25071 0.25713 0.26244 Eigenvalues --- 0.26899 0.28181 0.28895 0.28976 0.29771 Eigenvalues --- 0.30514 0.30983 0.31953 0.32743 0.33987 Eigenvalues --- 0.34330 0.34428 0.34479 0.34674 0.34900 Eigenvalues --- 0.35187 0.35258 0.35395 0.35547 0.35611 Eigenvalues --- 0.35630 0.35687 0.35905 0.36287 0.36320 Eigenvalues --- 0.36636 0.37264 0.37841 0.38866 0.39042 Eigenvalues --- 0.40615 0.41943 0.43046 0.43277 0.43763 Eigenvalues --- 0.45056 0.45513 0.45999 0.46608 0.47067 Eigenvalues --- 0.47865 0.48497 0.48994 0.49669 0.50336 Eigenvalues --- 0.51767 0.53019 0.53147 0.54118 0.59638 Eigenvalues --- 0.61087 0.63495 1.26564 Eigenvalue 1 is 2.21D-08 Eigenvector: D19 D41 D16 D49 D39 1 -0.19434 -0.18268 -0.18072 0.16958 -0.16117 D40 A84 D18 D30 D81 1 -0.15194 0.14992 -0.14880 -0.14848 -0.14388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-3.48510561D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01128 0.59674 0.00165 0.01660 0.37373 Iteration 1 RMS(Cart)= 0.00004577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 -0.00001 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 -0.00001 0.00000 -0.00002 2.84685 R25 2.06377 0.00000 0.00000 0.00000 -0.00001 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64613 0.00000 -0.00001 0.00000 -0.00001 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00001 0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11322 0.00000 0.00000 0.00000 -0.00001 2.11321 A5 2.25530 0.00000 0.00001 0.00000 0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00001 -0.00001 0.00000 1.95448 A16 1.90044 0.00000 0.00001 0.00000 0.00001 1.90045 A17 1.86047 0.00000 -0.00001 0.00000 -0.00001 1.86046 A18 1.93143 0.00000 -0.00001 0.00000 -0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89703 0.00000 -0.00001 0.00000 -0.00001 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91344 A22 1.92946 0.00000 -0.00001 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00001 1.91495 A25 1.90812 0.00000 0.00000 0.00000 0.00000 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94418 0.00000 0.00001 0.00000 0.00001 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90218 0.00000 -0.00001 0.00000 -0.00001 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92293 0.00000 0.00001 0.00000 0.00002 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92881 0.00000 -0.00002 0.00000 -0.00002 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99294 0.00000 0.00001 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00001 0.00000 0.00001 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 -0.00001 0.00000 -0.00001 2.08530 A65 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00001 0.00000 0.00000 2.13973 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10267 0.00000 -0.00001 0.00000 -0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11822 0.00000 0.00001 0.00000 0.00001 2.11823 A80 2.08330 0.00000 -0.00001 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14159 0.00000 -0.00002 0.00001 -0.00002 3.14157 A85 3.14184 0.00000 -0.00002 0.00000 -0.00002 3.14182 D1 0.00029 0.00000 -0.00001 0.00000 -0.00001 0.00028 D2 3.12753 0.00000 0.00004 0.00000 0.00004 3.12757 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11317 0.00000 0.00000 0.00000 0.00000 -3.11317 D5 1.26610 0.00000 -0.00001 0.00000 -0.00001 1.26609 D6 -0.84721 0.00000 -0.00001 0.00000 -0.00001 -0.84722 D7 -2.94834 0.00000 -0.00001 0.00000 -0.00001 -2.94835 D8 0.00504 0.00000 -0.00001 0.00000 -0.00001 0.00503 D9 3.08673 0.00000 0.00003 0.00000 0.00003 3.08677 D10 -0.00602 0.00000 0.00001 0.00000 0.00001 -0.00601 D11 -3.13994 0.00000 0.00000 -0.00001 -0.00001 -3.13995 D12 -3.08139 0.00000 -0.00003 0.00000 -0.00003 -3.08142 D13 0.06787 0.00000 -0.00005 0.00000 -0.00005 0.06782 D14 -1.58152 0.00000 -0.00006 -0.00001 -0.00007 -1.58159 D15 2.56007 0.00000 -0.00005 -0.00001 -0.00007 2.56001 D16 0.51644 0.00000 -0.00004 -0.00001 -0.00006 0.51638 D17 1.48722 0.00000 -0.00001 -0.00001 -0.00002 1.48720 D18 -0.65437 0.00000 -0.00001 -0.00001 -0.00002 -0.65439 D19 -2.69801 0.00000 0.00000 -0.00002 -0.00001 -2.69802 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 0.00001 0.00000 3.13199 D22 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D23 -3.13530 0.00000 0.00001 -0.00001 0.00000 -3.13529 D24 0.00406 0.00000 -0.00001 0.00000 -0.00001 0.00405 D25 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D26 -0.00857 0.00000 0.00001 0.00000 0.00001 -0.00855 D27 -3.13577 0.00000 -0.00003 0.00000 -0.00003 -3.13580 D28 0.01519 0.00000 -0.00002 0.00000 -0.00001 0.01517 D29 -3.13627 0.00000 0.00001 0.00001 0.00001 -3.13625 D30 0.95376 0.00000 0.00002 -0.00001 0.00001 0.95376 D31 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0.00000 0.00001 0.00001 -3.13841 D50 2.04356 0.00000 0.00003 0.00000 0.00003 2.04359 D51 -1.06622 0.00000 0.00001 0.00000 0.00001 -1.06622 D52 -2.13097 0.00000 0.00003 0.00000 0.00003 -2.13094 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04245 D54 1.00723 0.00000 0.00000 -0.00001 -0.00001 1.00722 D55 3.10363 0.00000 0.00001 -0.00001 0.00000 3.10364 D56 -1.08913 0.00000 0.00000 -0.00001 -0.00001 -1.08914 D57 -1.13136 0.00000 0.00000 -0.00001 -0.00001 -1.13137 D58 0.96504 0.00000 0.00001 -0.00001 0.00000 0.96504 D59 3.05546 0.00000 0.00000 -0.00001 -0.00001 3.05545 D60 3.08521 0.00000 0.00000 0.00000 -0.00001 3.08520 D61 -1.10158 0.00000 0.00001 0.00000 0.00000 -1.10157 D62 0.98884 0.00000 0.00000 -0.00001 -0.00001 0.98884 D63 2.36975 0.00000 -0.00006 -0.00001 -0.00007 2.36968 D64 -0.78756 0.00000 -0.00001 -0.00001 -0.00002 -0.78758 D65 -1.76445 0.00000 -0.00005 -0.00001 -0.00006 -1.76451 D66 1.36143 0.00000 0.00000 -0.00001 -0.00001 1.36142 D67 0.30971 0.00000 -0.00006 -0.00001 -0.00007 0.30964 D68 -2.84759 0.00000 -0.00001 -0.00001 -0.00002 -2.84761 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 -0.00002 -0.00001 -0.00002 3.13760 D71 3.10450 0.00000 0.00001 0.00000 0.00001 3.10451 D72 -0.02639 0.00000 -0.00002 0.00000 -0.00002 -0.02641 D73 2.83188 0.00000 0.00001 0.00000 0.00001 2.83189 D74 -0.30746 0.00000 0.00001 0.00000 0.00001 -0.30745 D75 -0.32090 0.00000 0.00004 0.00000 0.00004 -0.32086 D76 2.82294 0.00000 0.00004 0.00000 0.00004 2.82298 D77 3.13268 0.00000 0.00000 0.00000 0.00001 3.13269 D78 -0.02739 0.00000 0.00000 0.00000 0.00001 -0.02738 D79 -0.01115 0.00000 0.00000 0.00000 0.00001 -0.01114 D80 3.11197 0.00000 0.00000 0.00000 0.00001 3.11198 D81 -3.13632 0.00000 -0.00001 -0.00001 -0.00001 -3.13633 D82 -0.00130 0.00000 -0.00001 0.00000 -0.00001 -0.00131 D83 0.00748 0.00000 -0.00001 -0.00001 -0.00001 0.00747 D84 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00001 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13791 0.00000 -0.00002 -0.00001 -0.00002 3.13789 D90 0.00035 0.00000 -0.00001 -0.00001 -0.00001 0.00033 D91 0.00595 0.00000 -0.00002 0.00000 -0.00002 0.00593 D92 -3.13162 0.00000 -0.00001 0.00000 -0.00001 -3.13163 D93 -3.14152 0.00000 0.00001 0.00000 0.00002 -3.14150 D94 0.00328 0.00000 0.00001 0.00001 0.00002 0.00330 D95 -0.00396 0.00000 0.00000 0.00000 0.00001 -0.00395 D96 3.14084 0.00000 0.00000 0.00001 0.00001 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13500 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00001 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 -0.00001 0.00000 -0.00001 -3.10972 D102 0.02733 0.00000 -0.00001 0.00000 -0.00001 0.02731 D103 0.00178 0.00000 0.00001 0.00000 0.00001 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13882 D105 -0.02205 0.00000 0.00002 0.00000 0.00002 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00192 0.00000 -0.00002 0.00001 -0.00001 -0.00193 D109 3.13912 0.00000 -0.00001 0.00000 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13749 0.00000 0.00001 0.00000 0.00001 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D115 -0.00080 0.00000 -0.00001 0.00000 -0.00001 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 -0.00001 3.14027 D117 0.00070 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00008 D121 3.13174 0.00000 -0.00001 0.00000 -0.00001 3.13173 D122 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13980 0.00000 0.00001 0.00000 0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.956765D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927921 6.677690 2 9 0 -2.006182 10.812517 2.835520 3 9 0 2.413191 9.468324 0.000866 4 8 0 1.073024 8.393403 4.472337 5 7 0 1.116855 11.170573 5.083988 6 7 0 2.152616 10.907539 5.912800 7 7 0 2.697557 12.553280 4.461011 8 7 0 -0.511497 7.358088 6.486371 9 7 0 3.790029 4.281203 11.977980 10 6 0 3.071300 11.761249 5.500757 11 6 0 1.461859 12.147062 4.227205 12 6 0 -0.104913 10.396323 5.145676 13 6 0 -0.064366 9.169086 4.193964 14 6 0 -1.365217 8.319714 4.372526 15 6 0 -1.374017 7.104573 3.433819 16 6 0 -1.499546 7.859486 5.800689 17 6 0 -2.209286 7.235598 8.040797 18 6 0 -0.891021 7.006882 7.765458 19 6 0 2.997896 4.743547 11.267992 20 6 0 0.109589 6.428516 8.681383 21 6 0 -0.108397 6.397945 10.064243 22 6 0 0.832855 5.842985 10.916272 23 6 0 2.017463 5.315497 10.389345 24 6 0 2.251142 5.348208 9.010218 25 6 0 1.300406 5.901997 8.167167 26 6 0 0.063027 9.652208 2.751850 27 6 0 1.188626 9.324937 1.997875 28 6 0 1.314200 9.798909 0.702254 29 6 0 0.354156 10.599523 0.106113 30 6 0 -0.774460 10.932150 0.846911 31 6 0 -0.898444 10.457614 2.141432 32 1 0 4.042932 11.818886 5.970700 33 1 0 0.791101 12.526685 3.469977 34 1 0 0.903501 7.945465 5.320836 35 1 0 -2.219683 8.957451 4.136196 36 1 0 -2.757828 7.022018 8.946013 37 1 0 -1.011516 6.825048 10.485976 38 1 0 0.658285 5.824802 11.985825 39 1 0 3.169735 4.939593 8.604957 40 1 0 1.475112 5.923586 7.097993 41 1 0 1.961695 8.704710 2.431023 42 1 0 0.486817 10.952844 -0.909171 43 1 0 -1.557586 11.555469 0.432300 44 1 0 -0.946575 11.045008 4.901376 45 1 0 -0.209783 10.061737 6.178062 46 1 0 -0.495099 6.482289 3.614980 47 1 0 -2.270842 6.503538 3.600149 48 1 0 -1.365177 7.427022 2.390260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904769 0.000000 3 F 8.728034 5.419684 0.000000 4 O 4.648865 4.244148 4.790152 0.000000 5 N 5.472177 3.864864 5.515095 2.844066 0.000000 6 N 5.994953 5.174387 6.090173 3.092141 1.352375 7 N 7.660864 5.272347 5.430536 4.465850 2.190570 8 N 2.553164 5.243651 7.420827 2.763859 4.376443 9 N 9.348780 12.642733 13.124525 8.979253 10.106256 10 C 7.270077 5.812436 5.994950 4.048845 2.083855 11 C 6.606879 3.968010 5.093389 3.781698 1.344112 12 C 4.096402 3.020738 5.802680 2.419217 1.447752 13 C 4.035550 2.883901 4.879539 1.404575 2.488649 14 C 2.848967 2.997880 5.891272 2.441396 3.846330 15 C 3.717710 3.808733 5.631645 2.954254 5.045777 16 C 1.733177 4.215365 7.178845 2.944097 4.280481 17 C 1.717968 6.319059 9.539017 4.984775 5.940535 18 C 2.539573 6.326985 8.790074 4.077323 5.343985 19 C 8.191501 11.531685 12.231661 7.950315 9.115201 20 C 3.986026 7.607237 9.481476 4.743949 6.036798 21 C 4.704243 8.680119 10.819297 6.053679 7.005866 22 C 6.078561 9.902269 11.609765 6.934451 7.904391 23 C 6.760535 10.171884 11.194779 6.736205 7.952347 24 C 6.292498 9.279567 9.908079 5.590486 7.113496 25 C 4.975474 7.967006 8.980281 4.462127 6.107174 26 C 5.265362 2.373804 3.622844 2.358975 2.975711 27 C 6.429420 3.622340 2.346947 2.646523 3.596612 28 C 7.599834 4.074698 1.344996 4.030773 4.595650 29 C 7.843840 3.614724 2.351661 4.944456 5.068239 30 C 6.924220 2.342225 3.608282 4.796055 4.646153 31 C 5.600330 1.354548 4.065420 3.685209 3.637083 32 H 8.071077 6.887228 6.619677 4.774869 3.125459 33 H 6.764367 3.341512 4.900967 4.262420 2.133116 34 H 4.125925 4.781531 5.735882 0.974339 3.240824 35 H 2.849031 2.275656 6.231008 3.357538 4.114450 36 H 2.453815 7.229867 10.617886 6.047306 6.865779 37 H 4.432295 8.684397 11.342533 6.555067 7.252243 38 H 6.777206 10.756615 12.648881 7.951240 8.742019 39 H 7.114947 9.724596 9.752546 5.779581 7.445580 40 H 4.914987 7.361368 7.988390 3.627085 5.631646 41 H 6.571570 4.511154 2.587010 2.248023 3.719201 42 H 8.878007 4.500828 2.596706 5.987905 6.030117 43 H 7.363702 2.555129 4.506593 5.765472 5.379496 44 H 4.130247 2.333362 6.147273 3.360635 2.075297 45 H 3.542387 3.868244 6.737202 2.708954 2.046090 46 H 4.208209 4.652076 5.516917 2.616568 5.170724 47 H 3.467201 4.384291 6.609460 3.938749 5.954787 48 H 4.613287 3.474294 4.914487 3.348696 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474940 6.433516 0.000000 9 N 9.131038 11.230564 7.624180 0.000000 10 C 1.320068 1.359437 5.761571 9.920790 0.000000 11 C 2.203360 1.321601 5.650862 11.285683 2.088322 12 C 2.438496 3.602092 3.345691 9.962211 3.475261 13 C 3.300246 4.376334 2.955464 9.966878 4.273104 14 C 4.630814 5.868308 2.474248 10.036387 5.727107 15 C 5.748482 6.879045 3.182182 10.375041 6.761488 16 C 4.758308 6.437555 1.302997 8.884967 6.017172 17 C 6.085862 8.072776 2.305153 7.760260 7.403912 18 C 5.283105 7.386460 1.379655 6.861989 6.590362 19 C 8.208982 10.364223 6.481942 1.159879 9.083751 20 C 5.648066 7.875395 2.463317 5.387406 6.879400 21 C 6.533231 8.783948 3.726330 4.831222 7.726636 22 C 7.240595 9.496082 4.871021 3.508741 8.328523 23 C 7.164403 9.380468 5.079471 2.595287 8.158222 24 C 6.364736 8.532739 4.247540 3.509171 7.356363 25 C 5.555527 7.741265 2.868496 4.831924 6.676574 26 C 3.991722 4.275301 4.420375 11.307507 4.588492 27 C 4.331345 4.331987 5.187052 11.480812 4.663718 28 C 5.392753 4.860915 6.538102 12.795186 5.473921 29 C 6.086620 5.317314 7.208602 13.880476 6.150989 30 C 5.850778 5.267322 6.681809 13.746648 6.093895 31 C 4.871818 4.764817 5.351194 12.525474 5.361287 32 H 2.099333 2.151402 6.395894 9.641993 1.080850 33 H 3.231523 2.148821 6.124523 12.221606 3.147899 34 H 3.268730 5.018954 1.925020 8.128741 4.392259 35 H 5.106482 6.100388 3.316501 10.930576 6.141482 36 H 6.957738 8.970581 3.347952 7.718764 8.264916 37 H 6.898725 9.103300 4.065833 5.634896 8.117135 38 H 8.059086 10.298246 5.827808 3.491501 9.117025 39 H 6.625604 8.681214 4.887637 3.492209 7.495381 40 H 5.167542 7.238846 2.525568 5.645399 6.259177 41 H 4.124521 4.412917 4.937197 10.679635 4.471792 42 H 7.022552 6.023921 8.283293 14.882898 6.958467 43 H 6.649909 5.944105 7.440704 14.656557 6.867182 44 H 3.262953 3.968439 4.036692 10.874870 4.124995 45 H 2.523227 4.196270 2.737846 9.113293 3.756673 46 H 5.645637 6.911278 3.002029 9.651262 6.644003 47 H 6.656618 7.875624 3.486520 10.576435 7.732679 48 H 6.074303 6.860928 4.184692 11.331227 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346462 1.553547 0.000000 14 C 4.760469 2.549202 1.563820 0.000000 15 C 5.839380 3.921314 2.560317 1.535519 0.000000 16 C 5.443261 2.968095 2.521183 1.506488 2.487514 17 C 7.221030 4.774965 4.810113 3.917139 4.683918 18 C 6.669088 4.355404 4.256061 3.668840 4.359579 19 C 10.331705 8.891797 8.888460 8.909163 9.276979 20 C 7.373608 5.318903 5.260980 4.931322 5.495004 21 C 8.342007 6.338718 6.491636 6.137462 6.787020 22 C 9.213070 7.410269 7.553634 7.333916 7.902468 23 C 9.216884 7.603640 7.587286 7.527946 7.942435 24 C 8.350126 6.780055 6.569398 6.589089 6.879159 25 C 7.385811 5.594935 5.321918 5.229743 5.568062 26 C 3.218338 2.512432 1.526214 2.538112 3.003435 27 C 3.606793 3.567880 2.533197 3.629264 3.682268 28 C 4.238030 4.702635 3.806462 4.778931 4.684805 29 C 4.539304 5.064506 4.351073 5.133814 5.125903 30 C 4.231255 4.383466 3.849076 4.427615 4.658531 31 C 3.574312 3.107881 2.562982 3.125103 3.624820 32 H 3.131999 4.461947 5.200781 6.636749 7.616026 33 H 1.080473 2.854689 3.539696 4.812785 5.838522 34 H 4.377352 2.655991 1.924540 2.487255 3.074902 35 H 4.871924 2.749846 2.166453 1.092095 2.154447 36 H 8.144875 5.732928 5.869124 4.953804 5.683840 37 H 8.579839 6.488046 6.780931 6.303444 7.066998 38 H 10.040562 8.262501 8.509968 8.263260 8.882841 39 H 8.604021 7.243332 6.914108 7.064311 7.216197 40 H 6.853704 5.129659 4.619161 4.608370 4.789409 41 H 3.914830 3.808118 2.725532 3.871175 3.833146 42 H 5.362763 6.109094 5.433929 6.185445 6.093723 43 H 4.885522 5.066536 4.698366 5.102205 5.371526 44 H 2.733054 1.090353 2.190390 2.807520 4.226519 45 H 3.308900 1.090307 2.180509 2.762179 4.198944 46 H 6.024464 4.220775 2.782020 2.169589 1.092042 47 H 6.795265 4.715260 3.510883 2.171455 1.092338 48 H 5.800455 4.242326 2.824933 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734821 6.613611 5.702113 0.000000 20 C 3.596580 2.537502 1.474667 4.227527 0.000000 21 C 4.716916 3.034754 2.503541 3.719556 1.400270 22 C 5.972902 4.411616 3.775451 2.453543 2.420886 23 C 6.316407 5.202679 4.266713 1.435408 2.792119 24 C 5.538525 4.939376 3.764812 2.453732 2.421042 25 C 4.155925 3.756648 2.486864 3.720026 1.399888 26 C 3.866640 6.243106 5.748411 10.258318 6.749349 27 C 4.882132 7.240722 6.554642 10.497508 7.363617 28 C 6.137798 8.534619 7.908682 11.833272 8.745119 29 C 6.585758 8.991464 8.551205 12.879027 9.538991 30 C 5.874260 8.214330 7.955351 12.693636 9.079824 31 C 4.527886 6.848518 6.598278 11.451031 7.747303 32 H 6.813576 8.023843 7.121827 8.900214 7.202434 33 H 5.697546 7.608568 7.193672 11.236379 8.050519 34 H 2.451997 4.194227 3.174496 7.071594 3.771565 35 H 2.120062 4.267411 4.329158 9.789925 5.699100 36 H 3.489655 1.079783 2.208825 6.611457 2.940128 37 H 4.822878 2.753563 2.729249 4.584711 2.161174 38 H 6.859452 5.077062 4.648565 2.675476 3.403656 39 H 6.179958 5.875695 4.633377 2.675765 3.404002 40 H 3.778796 4.023064 2.686564 4.593501 2.150984 41 H 4.904002 7.143174 6.283057 9.739432 6.904950 42 H 7.650930 10.059265 9.629032 13.897633 10.610870 43 H 6.517918 8.773552 8.655008 13.585541 9.854566 44 H 3.355904 5.095292 4.951012 9.787801 6.059367 45 H 2.579886 3.931266 3.509423 8.029927 4.423675 46 H 2.771806 4.805597 4.202192 8.590275 5.102643 47 H 2.697381 4.501006 4.416680 9.468526 5.611685 48 H 3.440364 5.716444 5.412402 10.249467 6.538362 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789205 2.407536 1.386115 0.000000 26 C 8.005668 9.042157 8.997679 7.904393 6.702302 27 C 8.678471 9.580625 9.336989 8.131191 7.056145 28 C 10.061668 10.963904 10.697443 9.471476 8.420869 29 C 10.818113 11.820040 11.680427 10.509897 9.377778 30 C 10.293778 11.396275 11.419267 10.342835 9.121055 31 C 8.937338 10.064294 10.147509 9.121739 7.867532 32 H 7.960981 8.394919 8.119176 7.370132 6.881532 33 H 9.047369 10.006043 10.068905 9.184580 8.136920 34 H 5.091038 5.977819 5.817855 4.708866 3.526315 35 H 6.793404 8.061471 8.385649 7.534653 6.162431 36 H 2.942684 4.262047 5.272459 5.281623 4.281391 37 H 1.084389 2.133379 3.385675 3.873481 3.402041 38 H 2.146804 1.083858 2.157661 3.408603 3.873038 39 H 3.873301 3.408710 2.157099 1.083982 2.147620 40 H 3.395756 3.872757 3.390710 2.142402 1.083569 41 H 8.238476 9.025696 8.650131 7.391596 6.418399 42 H 11.896101 12.886874 12.719239 11.529053 10.418872 43 H 11.021549 12.176221 12.282548 11.252430 9.997901 44 H 6.996637 8.149012 8.469393 7.717610 6.493449 45 H 5.341914 6.429276 6.724754 6.024501 4.851870 46 H 6.461396 7.448559 7.318906 6.159266 4.927776 47 H 6.817025 7.974642 8.117523 7.145066 5.828663 48 H 7.844012 8.946139 8.937906 7.824518 6.542453 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390395 0.000000 31 C 1.394888 2.378955 2.720462 2.394090 1.384320 32 H 5.558339 5.490918 6.267600 7.034721 7.088496 33 H 3.050969 3.546308 3.921056 3.901340 3.445866 34 H 3.196726 3.609198 4.993518 5.877000 5.634877 35 H 2.758598 4.040301 4.998833 5.055948 4.099695 36 H 7.296765 8.315923 9.604795 10.031292 9.209687 37 H 8.304468 9.118001 10.486849 11.128939 10.480270 38 H 10.013474 10.596761 11.980931 12.806951 12.337469 39 H 8.131374 8.173712 9.460902 10.592103 10.566678 40 H 5.897929 6.136976 7.479939 8.485712 8.319995 41 H 2.146071 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404928 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753117 3.993501 4.929147 4.988478 4.059685 45 H 3.461369 4.469048 5.689998 6.121749 5.431174 46 H 3.332400 3.678398 4.770482 5.475856 5.248001 47 H 4.010072 4.742942 5.666550 5.989657 5.425135 48 H 2.668701 3.205926 3.956547 4.270620 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397933 0.000000 33 H 2.983395 4.162812 0.000000 34 H 4.434693 5.028095 4.942255 0.000000 35 H 2.824047 7.125556 4.716788 3.490238 0.000000 36 H 7.846206 8.838142 8.537167 5.234500 5.212470 37 H 9.101633 8.418644 9.218586 5.621503 6.806359 38 H 10.990833 9.141476 10.837552 6.998530 8.928206 39 H 9.422090 7.417982 9.465193 4.995652 8.072102 40 H 7.124512 6.528327 7.565136 2.751913 5.623886 41 H 3.367035 5.153538 4.130037 3.169738 4.522765 42 H 3.386795 7.792857 4.663315 6.930436 6.063206 43 H 2.135624 7.880931 3.960691 6.556437 4.572408 44 H 2.822169 5.161155 2.695142 3.633992 2.562069 45 H 4.114044 4.606100 3.796244 2.540245 3.070564 46 H 4.258784 7.390697 6.181429 2.647056 3.061419 47 H 4.432386 8.586977 6.758013 3.887977 2.512301 48 H 3.076400 7.832985 5.641088 3.742186 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726902 2.457290 0.000000 39 H 6.291964 4.957422 4.303631 0.000000 40 H 4.747580 4.298184 4.956598 2.472029 0.000000 41 H 8.218907 8.789504 10.064143 7.331639 5.454541 42 H 11.095214 12.212006 13.878297 11.570475 9.507095 43 H 9.719880 11.124364 13.085662 11.528647 9.238335 44 H 5.985330 7.000003 8.945140 8.242367 6.076073 45 H 4.836732 5.447665 7.241219 6.599039 4.561736 46 H 5.816456 6.898895 8.475471 6.380500 4.040453 47 H 5.392981 7.007416 8.908424 7.556051 5.157851 48 H 6.714269 8.125766 9.936618 8.085493 5.700028 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476346 5.985447 4.539443 0.000000 45 H 4.538407 7.176922 6.087823 1.771895 0.000000 46 H 3.518060 6.435680 6.082392 4.762043 4.411717 47 H 4.911861 6.909051 6.005499 4.906305 4.853285 48 H 3.564018 5.171803 4.573259 4.423884 4.756480 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729699 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4684405785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4259837900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000005 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3662 3572. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2430 614. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000991 0.000001669 0.000001711 2 9 0.000000226 0.000001707 0.000001012 3 9 -0.000001628 -0.000000698 -0.000000745 4 8 0.000000174 -0.000000736 -0.000001720 5 7 0.000000348 -0.000000410 0.000000244 6 7 0.000002462 -0.000000306 -0.000000889 7 7 0.000001769 -0.000001915 -0.000000179 8 7 -0.000000708 0.000000594 0.000000865 9 7 0.000000868 -0.000003685 -0.000000815 10 6 0.000002933 -0.000002329 -0.000000079 11 6 0.000001996 -0.000000538 -0.000000104 12 6 0.000001623 0.000000668 0.000000601 13 6 -0.000000148 0.000000797 0.000001137 14 6 -0.000000389 0.000001028 -0.000000013 15 6 -0.000001926 0.000001301 0.000000494 16 6 0.000001331 0.000000126 0.000001708 17 6 0.000000410 0.000001609 0.000000938 18 6 0.000000263 0.000000500 -0.000000323 19 6 -0.000001345 -0.000001811 -0.000003258 20 6 -0.000000845 -0.000000159 -0.000000330 21 6 0.000000205 -0.000000153 -0.000000575 22 6 0.000001514 -0.000001274 -0.000000518 23 6 -0.000000480 -0.000001665 -0.000001230 24 6 -0.000001394 -0.000001659 -0.000001324 25 6 0.000000482 -0.000001150 -0.000000240 26 6 -0.000000600 0.000000508 0.000000063 27 6 -0.000000242 -0.000000305 -0.000001136 28 6 -0.000000883 -0.000000084 0.000000206 29 6 -0.000001365 0.000000953 0.000000615 30 6 0.000000011 0.000001303 0.000000668 31 6 -0.000000704 0.000001547 0.000000416 32 1 0.000002264 -0.000002306 -0.000000887 33 1 0.000001341 0.000000363 0.000000108 34 1 -0.000001030 -0.000000664 -0.000000038 35 1 -0.000000292 0.000002205 0.000000677 36 1 0.000000179 0.000001385 0.000001349 37 1 0.000000957 0.000000131 0.000000521 38 1 0.000000823 -0.000001010 -0.000000409 39 1 -0.000000967 -0.000002082 -0.000001638 40 1 -0.000000905 -0.000000963 -0.000000685 41 1 -0.000001115 -0.000000771 -0.000000504 42 1 -0.000000943 0.000000680 0.000000114 43 1 -0.000000077 0.000001843 0.000001317 44 1 0.000001493 0.000000908 0.000001023 45 1 0.000001037 0.000000239 0.000000332 46 1 -0.000001865 0.000000825 0.000000241 47 1 -0.000001976 0.000002129 0.000000918 48 1 -0.000001892 0.000001656 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001646 RMS 0.000000331 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 55 56 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= -4.58D-10 DEPred=-5.96D-10 R= 7.69D-01 Trust test= 7.69D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00211 0.00378 0.00506 0.00560 Eigenvalues --- 0.00639 0.00934 0.00938 0.01328 0.01359 Eigenvalues --- 0.01515 0.01634 0.01816 0.01869 0.01931 Eigenvalues --- 0.01989 0.02019 0.02069 0.02092 0.02126 Eigenvalues --- 0.02145 0.02187 0.02234 0.02257 0.02304 Eigenvalues --- 0.02358 0.02363 0.02506 0.02732 0.02891 Eigenvalues --- 0.02899 0.03548 0.03982 0.04245 0.04297 Eigenvalues --- 0.04500 0.04762 0.04846 0.05359 0.05422 Eigenvalues --- 0.05662 0.05808 0.06042 0.06670 0.07106 Eigenvalues --- 0.07737 0.08207 0.08607 0.08956 0.10324 Eigenvalues --- 0.12026 0.12141 0.12419 0.13337 0.13711 Eigenvalues --- 0.14505 0.14693 0.15107 0.15301 0.15441 Eigenvalues --- 0.15723 0.15808 0.15965 0.16228 0.16354 Eigenvalues --- 0.16992 0.18052 0.18505 0.19505 0.20334 Eigenvalues --- 0.20449 0.21145 0.21401 0.21652 0.22349 Eigenvalues --- 0.22476 0.22757 0.23248 0.23939 0.23970 Eigenvalues --- 0.24174 0.24658 0.25316 0.26601 0.27211 Eigenvalues --- 0.27346 0.28733 0.29048 0.29784 0.30414 Eigenvalues --- 0.30971 0.31595 0.32683 0.33069 0.33977 Eigenvalues --- 0.34325 0.34440 0.34581 0.34708 0.35132 Eigenvalues --- 0.35266 0.35422 0.35538 0.35584 0.35650 Eigenvalues --- 0.35699 0.35807 0.35920 0.36277 0.36566 Eigenvalues --- 0.37018 0.37904 0.38134 0.39242 0.39719 Eigenvalues --- 0.41588 0.42569 0.42715 0.43741 0.44135 Eigenvalues --- 0.44787 0.45863 0.46296 0.46536 0.47319 Eigenvalues --- 0.48094 0.48598 0.49192 0.49800 0.51131 Eigenvalues --- 0.52281 0.52741 0.53853 0.54356 0.60005 Eigenvalues --- 0.61138 0.64325 1.26079 Eigenvalue 1 is 5.08D-07 Eigenvector: D33 D75 D35 D36 D41 1 -0.17834 0.17007 -0.16455 -0.16073 0.15926 D76 D38 D60 D34 D39 1 0.15656 -0.14695 -0.14545 -0.14396 0.14347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-5.14622868D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24638 0.04379 0.50510 0.00104 0.20369 Iteration 1 RMS(Cart)= 0.00010745 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 3.27523 0.00000 0.00000 -0.00001 -0.00001 3.27522 R2 3.24649 0.00000 0.00000 0.00002 0.00002 3.24651 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54166 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00001 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 -0.00001 -0.00001 2.73584 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46231 0.00000 0.00000 0.00000 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04050 R31 2.78672 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 0.00003 0.00003 2.71256 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64614 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 -0.00001 -0.00001 2.61715 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 2.61599 0.00000 0.00000 -0.00001 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00002 0.00002 1.86044 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00001 0.00002 1.78575 A8 1.95761 0.00000 0.00000 0.00003 0.00003 1.95764 A9 2.00887 0.00000 0.00000 -0.00001 -0.00001 2.00885 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 -0.00002 -0.00003 1.90042 A17 1.86046 0.00000 0.00000 0.00002 0.00003 1.86049 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91344 0.00000 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0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00004 0.00005 -0.00870 D124 -3.13979 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-8.324065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992940 7.927838 6.677623 2 9 0 -2.006210 10.812517 2.835646 3 9 0 2.413054 9.468423 0.000773 4 8 0 1.073003 8.393332 4.472253 5 7 0 1.116957 11.170471 5.083997 6 7 0 2.152711 10.907392 5.912812 7 7 0 2.697678 12.553165 4.461084 8 7 0 -0.511544 7.358076 6.486319 9 7 0 3.789974 4.281414 11.978205 10 6 0 3.071410 11.761101 5.500810 11 6 0 1.461982 12.146981 4.227248 12 6 0 -0.104841 10.396280 5.145687 13 6 0 -0.064368 9.169067 4.193946 14 6 0 -1.365226 8.319705 4.372474 15 6 0 -1.373970 7.104577 3.433742 16 6 0 -1.499595 7.859446 5.800625 17 6 0 -2.209311 7.235525 8.040737 18 6 0 -0.891046 7.006815 7.765396 19 6 0 2.997888 4.743675 11.268114 20 6 0 0.109584 6.428516 8.681346 21 6 0 -0.108430 6.397949 10.064207 22 6 0 0.832829 5.843060 10.916285 23 6 0 2.017471 5.315599 10.389408 24 6 0 2.251184 5.348307 9.010290 25 6 0 1.300450 5.902044 8.167194 26 6 0 0.062994 9.652221 2.751845 27 6 0 1.188565 9.324963 1.997814 28 6 0 1.314084 9.798966 0.702203 29 6 0 0.354009 10.599581 0.106121 30 6 0 -0.774559 10.932223 0.846986 31 6 0 -0.898491 10.457664 2.141498 32 1 0 4.043027 11.818728 5.970783 33 1 0 0.791231 12.526665 3.470036 34 1 0 0.903510 7.945359 5.320743 35 1 0 -2.219688 8.957444 4.136120 36 1 0 -2.757854 7.021946 8.945956 37 1 0 -1.011581 6.825008 10.485924 38 1 0 0.658251 5.824898 11.985838 39 1 0 3.169799 4.939694 8.605073 40 1 0 1.475187 5.923575 7.098028 41 1 0 1.961647 8.704723 2.430927 42 1 0 0.486632 10.952939 -0.909155 43 1 0 -1.557699 11.555565 0.432433 44 1 0 -0.946450 11.045020 4.901381 45 1 0 -0.209749 10.061688 6.178069 46 1 0 -0.495027 6.482315 3.614883 47 1 0 -2.270771 6.503502 3.600045 48 1 0 -1.365125 7.427046 2.390188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904672 0.000000 3 F 8.728030 5.419686 0.000000 4 O 4.648896 4.244113 4.790166 0.000000 5 N 5.472255 3.864892 5.515071 2.844057 0.000000 6 N 5.995032 5.174416 6.090207 3.092164 1.352379 7 N 7.660929 5.272425 5.430563 4.465859 2.190557 8 N 2.553145 5.243530 7.420860 2.763876 4.376401 9 N 9.348823 12.642684 13.124780 8.979372 10.106147 10 C 7.270154 5.812499 5.995016 4.048879 2.083857 11 C 6.606954 3.968086 5.093359 3.781694 1.344111 12 C 4.096481 3.020720 5.802659 2.419221 1.447746 13 C 4.035571 2.883861 4.879543 1.404576 2.488642 14 C 2.848987 2.997802 5.891242 2.441380 3.846344 15 C 3.717740 3.808710 5.631572 2.954162 5.045746 16 C 1.733172 4.215257 7.178852 2.944124 4.280512 17 C 1.717978 6.318947 9.539031 4.984795 5.940553 18 C 2.539585 6.326880 8.790107 4.077342 5.343970 19 C 8.191551 11.531625 12.231854 7.950403 9.115092 20 C 3.986041 7.607119 9.481527 4.743958 6.036708 21 C 4.704243 8.679981 10.819353 6.053700 7.005785 22 C 6.078573 9.902140 11.609856 6.934488 7.904278 23 C 6.760573 10.171796 11.194917 6.736259 7.952222 24 C 6.292547 9.279506 9.908227 5.590534 7.113356 25 C 4.975526 7.966942 8.980389 4.462157 6.107052 26 C 5.265355 2.373798 3.622839 2.358966 2.975711 27 C 6.429429 3.622344 2.346940 2.646533 3.596603 28 C 7.599818 4.074705 1.344990 4.030782 4.595651 29 C 7.843782 3.614731 2.351656 4.944451 5.068260 30 C 6.924152 2.342234 3.608278 4.796041 4.646167 31 C 5.600283 1.354550 4.065419 3.685196 3.637091 32 H 8.071151 6.887294 6.619801 4.774932 3.125462 33 H 6.764450 3.341621 4.900912 4.262425 2.133127 34 H 4.125985 4.781504 5.735899 0.974343 3.240826 35 H 2.849078 2.275545 6.230931 3.357532 4.114507 36 H 2.453821 7.229750 10.617902 6.047329 6.865795 37 H 4.432288 8.684255 11.342582 6.555103 7.252209 38 H 6.777219 10.756473 12.648968 7.951279 8.741908 39 H 7.115013 9.724577 9.752744 5.779651 7.445448 40 H 4.915076 7.361372 7.988528 3.627141 5.631569 41 H 6.571599 4.511151 2.587017 2.248035 3.719166 42 H 8.877943 4.500835 2.596702 5.987902 6.030133 43 H 7.363608 2.555135 4.506592 5.765453 5.379511 44 H 4.130374 2.333326 6.147185 3.360623 2.075268 45 H 3.542460 3.868179 6.737214 2.708999 2.046104 46 H 4.208264 4.652047 5.516844 2.616446 5.170648 47 H 3.467239 4.384280 6.609367 3.938659 5.954781 48 H 4.613315 3.474311 4.914383 3.348607 5.237420 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 4.474909 6.433478 0.000000 9 N 9.130893 11.230409 7.624284 0.000000 10 C 1.320065 1.359438 5.761547 9.920619 0.000000 11 C 2.203364 1.321593 5.650825 11.285567 2.088330 12 C 2.438495 3.602075 3.345653 9.962152 3.475258 13 C 3.300260 4.376343 2.955441 9.966935 4.273130 14 C 4.630836 5.868323 2.474236 10.036484 5.727136 15 C 5.748449 6.879015 3.182179 10.375182 6.761463 16 C 4.758350 6.437582 1.302994 8.885063 6.017215 17 C 6.085878 8.072778 2.305134 7.760273 7.403923 18 C 5.283089 7.386435 1.379654 6.862034 6.590345 19 C 8.208836 10.364069 6.482034 1.159877 9.083582 20 C 5.647962 7.875288 2.463335 5.387448 6.879293 21 C 6.533140 8.783844 3.726342 4.831217 7.726537 22 C 7.240461 9.495935 4.871058 3.508720 8.328374 23 C 7.164241 9.380302 5.079540 2.595300 8.158043 24 C 6.364550 8.532562 4.247619 3.509224 7.356164 25 C 5.555366 7.741118 2.868570 4.831974 6.676410 26 C 3.991752 4.275340 4.420350 11.307593 4.588546 27 C 4.331382 4.332021 5.187070 11.480980 4.663781 28 C 5.392806 4.860980 6.538109 12.795375 5.474011 29 C 6.086685 5.317422 7.208569 13.880615 6.151103 30 C 5.850822 5.267408 6.681750 13.746718 6.093981 31 C 4.871847 4.764875 5.351135 12.525517 5.361347 32 H 2.099331 2.151408 6.395883 9.641797 1.080849 33 H 3.231536 2.148817 6.124500 12.221520 3.147911 34 H 3.268744 5.018957 1.925058 8.128835 4.392277 35 H 5.106546 6.100435 3.316500 10.930672 6.141547 36 H 6.957751 8.970579 3.347940 7.718750 8.264922 37 H 6.898693 9.103246 4.065838 5.634864 8.117093 38 H 8.058958 10.298095 5.827843 3.491430 9.116876 39 H 6.625417 8.681041 4.887737 3.492273 7.495179 40 H 5.167418 7.238744 2.525685 5.645445 6.259053 41 H 4.124534 4.412910 4.937240 10.679839 4.471823 42 H 7.022616 6.024028 8.283263 14.883057 6.958582 43 H 6.649949 5.944196 7.440625 14.656593 6.867266 44 H 3.262933 3.968379 4.036674 10.874811 4.124959 45 H 2.523251 4.196264 2.737813 9.113228 3.756686 46 H 5.645556 6.911196 3.002062 9.651443 6.643928 47 H 6.656601 7.875614 3.486511 10.576572 7.732668 48 H 6.074278 6.860909 4.184692 11.331377 6.938504 11 12 13 14 15 11 C 0.000000 12 C 2.522581 0.000000 13 C 3.346465 1.553544 0.000000 14 C 4.760487 2.549234 1.563815 0.000000 15 C 5.839359 3.921320 2.560290 1.535523 0.000000 16 C 5.443290 2.968132 2.521190 1.506488 2.487517 17 C 7.221045 4.774985 4.810111 3.917151 4.683945 18 C 6.669074 4.355396 4.256053 3.668848 4.359587 19 C 10.331590 8.891737 8.888496 8.909242 9.277089 20 C 7.373521 5.318836 5.260954 4.931332 5.495028 21 C 8.341921 6.338652 6.491610 6.137467 6.787045 22 C 9.212951 7.410185 7.553616 7.333939 7.902520 23 C 9.216755 7.603561 7.587293 7.528000 7.942518 24 C 8.349988 6.779974 6.569411 6.589155 6.879252 25 C 7.385696 5.594865 5.321924 5.229800 5.568139 26 C 3.218355 2.512423 1.526209 2.538080 3.003388 27 C 3.606788 3.567874 2.533208 3.629243 3.682199 28 C 4.238041 4.702625 3.806465 4.778892 4.684728 29 C 4.539355 5.064494 4.351060 5.133748 5.125820 30 C 4.231303 4.383445 3.849056 4.427551 4.658484 31 C 3.574350 3.107861 2.562964 3.125054 3.624799 32 H 3.132006 4.461945 5.200822 6.636788 7.616013 33 H 1.080479 2.854696 3.539711 4.812818 5.838532 34 H 4.377357 2.656018 1.924558 2.487270 3.074834 35 H 4.871976 2.749920 2.166456 1.092099 2.154458 36 H 8.144888 5.732945 5.869122 4.953819 5.683877 37 H 8.579799 6.488012 6.780916 6.303448 7.067019 38 H 10.040440 8.262416 8.509949 8.263282 8.882896 39 H 8.603893 7.243269 6.914150 7.064404 7.216315 40 H 6.853637 5.129642 4.619215 4.608474 4.789515 41 H 3.914789 3.808104 2.725544 3.871166 3.833073 42 H 5.362805 6.109077 5.433916 6.185379 6.093644 43 H 4.885578 5.066508 4.698339 5.102133 5.371490 44 H 2.733005 1.090346 2.190372 2.807571 4.226562 45 H 3.308903 1.090308 2.180516 2.762210 4.198958 46 H 6.024394 4.220750 2.781981 2.169607 1.092045 47 H 6.795269 4.715293 3.510865 2.171463 1.092337 48 H 5.800440 4.242339 2.824916 2.174005 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431271 0.000000 18 C 2.226576 1.365995 0.000000 19 C 7.734909 6.613637 5.702161 0.000000 20 C 3.596605 2.537502 1.474670 4.227571 0.000000 21 C 4.716932 3.034743 2.503544 3.719573 1.400275 22 C 5.972938 4.411615 3.775469 2.453550 2.420908 23 C 6.316473 5.202697 4.266745 1.435423 2.792148 24 C 5.538602 4.939396 3.764839 2.453756 2.421055 25 C 4.155999 3.756672 2.486889 3.720056 1.399889 26 C 3.866624 6.243089 5.748397 10.258375 6.749327 27 C 4.882142 7.240734 6.554662 10.497633 7.363640 28 C 6.137787 8.534613 7.908692 11.833412 8.745140 29 C 6.585708 8.991419 8.551177 12.879123 9.538973 30 C 5.874195 8.214264 7.955300 12.693675 9.079773 31 C 4.527833 6.848463 6.598231 11.451050 7.747248 32 H 6.813628 8.023851 7.121813 8.900023 7.202326 33 H 5.697583 7.608595 7.193672 11.236293 8.050454 34 H 2.452056 4.194268 3.174528 7.071663 3.771575 35 H 2.120073 4.267452 4.329191 9.790010 5.699128 36 H 3.489661 1.079786 2.208828 6.611467 2.940132 37 H 4.822889 2.753548 2.729259 4.584714 2.161185 38 H 6.859486 5.077066 4.648588 2.675457 3.403683 39 H 6.180058 5.875724 4.633411 2.675774 3.404016 40 H 3.778913 4.023113 2.686605 4.593517 2.150984 41 H 4.904034 7.143206 6.283097 9.739588 6.904997 42 H 7.650879 10.059217 9.629005 13.897743 10.610857 43 H 6.517833 8.773462 8.654936 13.585551 9.854493 44 H 3.355963 5.095354 4.951036 9.787750 6.059328 45 H 2.579929 3.931281 3.509419 8.029866 4.423607 46 H 2.771843 4.805651 4.202225 8.590417 5.102695 47 H 2.697378 4.501042 4.416687 9.468635 5.611714 48 H 3.440368 5.716470 5.412413 10.249582 6.538386 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407632 1.399711 0.000000 24 C 2.789313 2.426793 1.399163 0.000000 25 C 2.414441 2.789202 2.407544 1.386120 0.000000 26 C 8.005642 9.042147 8.997702 7.904428 6.702323 27 C 8.678496 9.580674 9.337073 8.131283 7.056213 28 C 10.061689 10.963953 10.697536 9.471580 8.420943 29 C 10.818088 11.820042 11.680477 10.509965 9.377820 30 C 10.293713 11.396230 11.419269 10.342861 9.121064 31 C 8.937270 10.064239 10.147496 9.121748 7.867530 32 H 7.960877 8.394758 8.118978 7.369915 6.881359 33 H 9.047300 10.005944 10.068805 9.184481 8.136842 34 H 5.091065 5.977854 5.817895 4.708891 3.526327 35 H 6.793426 8.061506 8.385712 7.534726 6.162500 36 H 2.942670 4.262039 5.272466 5.281635 4.281412 37 H 1.084392 2.133372 3.385673 3.873470 3.402038 38 H 2.146824 1.083860 2.157650 3.408586 3.873037 39 H 3.873288 3.408694 2.157085 1.083983 2.147631 40 H 3.395746 3.872749 3.390705 2.142393 1.083564 41 H 8.238530 9.025776 8.650242 7.391710 6.418485 42 H 11.896080 12.886883 12.719300 11.529134 10.418923 43 H 11.021454 12.176144 12.282523 11.252434 9.997892 44 H 6.996594 8.148944 8.469329 7.717547 6.493404 45 H 5.341846 6.429189 6.724674 6.024419 4.851799 46 H 6.461451 7.448645 7.319020 6.159388 4.927879 47 H 6.817056 7.974703 8.117609 7.145160 5.828742 48 H 7.844035 8.946191 8.937991 7.824614 6.542532 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405783 1.385295 0.000000 29 C 2.825250 2.428917 1.384934 0.000000 30 C 2.443029 2.785956 2.380686 1.390395 0.000000 31 C 1.394889 2.378962 2.720467 2.394087 1.384315 32 H 5.558415 5.491020 6.267736 7.034873 7.088606 33 H 3.050993 3.546295 3.921048 3.901377 3.445916 34 H 3.196730 3.609213 4.993530 5.877000 5.634872 35 H 2.758545 4.040250 4.998749 5.055831 4.099580 36 H 7.296749 8.315936 9.604790 10.031243 9.209617 37 H 8.304446 9.118028 10.486866 11.128906 10.480197 38 H 10.013459 10.596806 11.980975 12.806945 12.337412 39 H 8.131446 8.173844 9.461054 10.592222 10.566753 40 H 5.898000 6.137082 7.480053 8.485802 8.320063 41 H 2.146072 1.081637 2.145971 3.402897 3.867487 42 H 3.908230 3.404921 2.147745 1.083161 2.162190 43 H 3.410137 3.868847 3.377211 2.162178 1.083382 44 H 2.753065 3.993443 4.929073 4.988399 4.059604 45 H 3.461367 4.469069 5.690009 6.121740 5.431141 46 H 3.332345 3.678320 4.770405 5.475779 5.247959 47 H 4.010029 4.742868 5.666459 5.989560 5.425085 48 H 2.668656 3.205835 3.956445 4.270522 3.875114 31 32 33 34 35 31 C 0.000000 32 H 6.398009 0.000000 33 H 2.983444 4.162822 0.000000 34 H 4.434691 5.028132 4.942276 0.000000 35 H 2.823958 7.125626 4.716847 3.490275 0.000000 36 H 7.846148 8.838142 8.537191 5.234543 5.212514 37 H 9.101562 8.418599 9.218553 5.621553 6.806381 38 H 10.990769 9.141312 10.837446 6.998571 8.928239 39 H 9.422142 7.417757 9.465110 4.995688 8.072201 40 H 7.124570 6.528194 7.565112 2.751939 5.624000 41 H 3.367040 5.153615 4.129995 3.169752 4.522733 42 H 3.386790 7.793015 4.663337 6.930437 6.063083 43 H 2.135614 7.881035 3.960750 6.556426 4.572282 44 H 2.822099 5.161117 2.695098 3.634022 2.562174 45 H 4.114009 4.606112 3.796250 2.540316 3.070630 46 H 4.258761 7.390636 6.181392 2.646953 3.061439 47 H 4.432370 8.586971 6.758051 3.887906 2.512332 48 H 3.076400 7.832984 5.641104 3.742126 2.473999 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726900 2.457295 0.000000 39 H 6.291982 4.957413 4.303607 0.000000 40 H 4.747620 4.298190 4.956592 2.472026 0.000000 41 H 8.218943 8.789562 10.064221 7.331790 5.454655 42 H 11.095162 12.211974 13.878296 11.570611 9.507194 43 H 9.719781 11.124258 13.085570 11.528704 9.238392 44 H 5.985391 6.999991 8.945070 8.242320 6.076084 45 H 4.836741 5.447628 7.241132 6.598978 4.561723 46 H 5.816522 6.898948 8.475561 6.380644 4.040574 47 H 5.393033 7.007444 8.908491 7.556163 5.157947 48 H 6.714305 8.125786 9.936671 8.085619 5.700137 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950462 2.518393 0.000000 44 H 4.476288 5.985359 4.539358 0.000000 45 H 4.538435 7.176909 6.087772 1.771893 0.000000 46 H 3.517968 6.435609 6.082362 4.762052 4.411714 47 H 4.911779 6.908954 6.005462 4.906392 4.853319 48 H 3.563921 5.171711 4.573244 4.423925 4.756498 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774673 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318860 0.0729703 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4678956607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4254390054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000001 -0.000028 0.000038 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3643 3464. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000002222 0.000000691 0.000006393 2 9 0.000001829 0.000005832 -0.000001931 3 9 0.000001367 -0.000002918 -0.000003958 4 8 0.000004189 -0.000002025 0.000002594 5 7 0.000004318 -0.000003218 0.000005713 6 7 -0.000002455 -0.000001169 -0.000001014 7 7 0.000011853 0.000004031 -0.000000871 8 7 0.000012315 -0.000008379 -0.000001500 9 7 0.000004414 -0.000007781 -0.000000253 10 6 -0.000000631 -0.000000544 -0.000003096 11 6 -0.000002519 -0.000000073 -0.000000555 12 6 -0.000001778 -0.000002481 -0.000000535 13 6 0.000003432 -0.000004875 0.000000956 14 6 -0.000004862 -0.000000280 -0.000000225 15 6 -0.000001518 0.000000109 -0.000001370 16 6 0.000005538 0.000001787 0.000005253 17 6 -0.000006357 -0.000000020 0.000000520 18 6 -0.000001591 0.000010843 -0.000001186 19 6 -0.000011939 0.000009298 -0.000009584 20 6 0.000001634 -0.000004029 0.000005445 21 6 0.000000354 0.000001835 0.000005002 22 6 0.000000502 -0.000002028 -0.000003241 23 6 0.000003044 -0.000003984 0.000002968 24 6 -0.000000635 -0.000004570 -0.000003792 25 6 -0.000000012 -0.000004188 0.000000740 26 6 0.000002746 0.000004063 -0.000003576 27 6 -0.000003381 -0.000000872 0.000006320 28 6 -0.000002398 0.000000193 0.000002004 29 6 -0.000000909 0.000007177 0.000000515 30 6 -0.000003278 0.000002414 -0.000002386 31 6 -0.000000639 -0.000005299 0.000003282 32 1 0.000003129 -0.000002946 -0.000002200 33 1 0.000003765 -0.000002590 0.000002696 34 1 -0.000003732 0.000003520 -0.000003221 35 1 0.000002008 -0.000001067 0.000002714 36 1 0.000000825 0.000001226 -0.000000637 37 1 0.000002318 0.000000057 -0.000001533 38 1 -0.000002306 -0.000000422 -0.000002019 39 1 -0.000002049 -0.000000443 -0.000003496 40 1 -0.000000220 0.000001525 -0.000004357 41 1 -0.000002025 0.000000163 -0.000001853 42 1 -0.000001282 -0.000000020 -0.000000369 43 1 0.000000369 0.000001511 0.000000071 44 1 -0.000003971 0.000002053 0.000001631 45 1 0.000002798 0.000000654 -0.000000717 46 1 -0.000003983 0.000003097 0.000002191 47 1 -0.000003104 0.000002052 0.000001249 48 1 -0.000002952 0.000002088 0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012315 RMS 0.000003693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011710 RMS 0.000002703 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 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= 4.51D-09 DEPred=-8.32D-11 R=-5.42D+01 Trust test=-5.42D+01 RLast= 4.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 0 Eigenvalues --- 0.00002 0.00201 0.00318 0.00414 0.00513 Eigenvalues --- 0.00748 0.00845 0.01031 0.01275 0.01408 Eigenvalues --- 0.01557 0.01603 0.01799 0.01886 0.01907 Eigenvalues --- 0.01954 0.02036 0.02068 0.02095 0.02116 Eigenvalues --- 0.02150 0.02170 0.02217 0.02264 0.02275 Eigenvalues --- 0.02320 0.02382 0.02534 0.02648 0.02792 Eigenvalues --- 0.02862 0.03337 0.03683 0.04004 0.04314 Eigenvalues --- 0.04662 0.04782 0.05205 0.05296 0.05527 Eigenvalues --- 0.05553 0.05685 0.05818 0.06568 0.07191 Eigenvalues --- 0.07359 0.07871 0.08476 0.08704 0.10320 Eigenvalues --- 0.10818 0.12401 0.13055 0.13151 0.13867 Eigenvalues --- 0.14338 0.14739 0.15058 0.15447 0.15554 Eigenvalues --- 0.15687 0.15827 0.16014 0.16229 0.16304 Eigenvalues --- 0.17408 0.17616 0.19193 0.19598 0.19848 Eigenvalues --- 0.20434 0.20795 0.21616 0.22130 0.22374 Eigenvalues --- 0.22544 0.22632 0.23191 0.23551 0.23864 Eigenvalues --- 0.24077 0.24672 0.25509 0.25987 0.26245 Eigenvalues --- 0.27290 0.28047 0.28685 0.29092 0.30160 Eigenvalues --- 0.30713 0.31145 0.31806 0.32983 0.33720 Eigenvalues --- 0.34142 0.34343 0.34435 0.34659 0.34902 Eigenvalues --- 0.35294 0.35360 0.35405 0.35519 0.35557 Eigenvalues --- 0.35618 0.35729 0.35870 0.36087 0.36315 Eigenvalues --- 0.36637 0.37070 0.37561 0.38104 0.39496 Eigenvalues --- 0.39858 0.41477 0.42961 0.43115 0.43764 Eigenvalues --- 0.44756 0.45296 0.46218 0.46378 0.46641 Eigenvalues --- 0.47516 0.48669 0.48975 0.50032 0.50953 Eigenvalues --- 0.51851 0.52412 0.53603 0.54059 0.58503 Eigenvalues --- 0.59985 0.64524 1.20054 Eigenvalue 1 is 2.04D-05 Eigenvector: D19 D18 D16 D15 D17 1 0.35072 0.34205 0.30311 0.29444 0.28010 D14 D7 D68 D66 D64 1 0.23249 -0.19700 0.18743 0.17948 0.17776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-3.36717302D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00422 -0.02375 -0.00101 1.02237 -0.00182 Iteration 1 RMS(Cart)= 0.00011505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27522 0.00001 0.00002 0.00000 0.00002 3.27524 R2 3.24651 -0.00001 -0.00002 0.00000 -0.00002 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54166 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 -0.00001 0.00000 0.00000 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00001 2.54001 R9 2.73584 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49745 0.00001 0.00001 0.00000 0.00001 2.49746 R13 2.46230 0.00000 0.00000 -0.00001 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06377 0.00000 -0.00001 0.00000 -0.00001 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 -0.00001 -0.00001 0.00000 -0.00001 2.78672 R32 2.71256 -0.00001 -0.00003 0.00000 -0.00003 2.71252 R33 2.64614 0.00000 -0.00001 0.00000 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64403 0.00000 0.00001 0.00000 0.00000 2.64404 R40 2.61939 -0.00001 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00001 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00001 0.00000 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86044 -0.00001 -0.00003 0.00001 -0.00002 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78575 -0.00001 -0.00001 0.00000 -0.00002 1.78573 A8 1.95764 -0.00001 -0.00003 0.00000 -0.00003 1.95761 A9 2.00885 0.00000 0.00001 0.00000 0.00001 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00001 0.00000 0.00000 1.95448 A16 1.90042 0.00000 0.00002 0.00000 0.00003 1.90045 A17 1.86049 0.00000 -0.00002 0.00000 -0.00003 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93142 A19 1.91789 0.00000 -0.00001 0.00000 -0.00002 1.91787 A20 1.89703 0.00000 -0.00001 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91499 -0.00001 -0.00004 0.00000 -0.00004 1.91495 A25 1.90812 0.00000 0.00000 0.00000 0.00001 1.90813 A26 1.92754 0.00000 0.00003 0.00000 0.00002 1.92757 A27 1.94416 0.00001 0.00003 0.00000 0.00003 1.94419 A28 1.92662 0.00000 -0.00001 0.00000 -0.00001 1.92660 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90218 0.00000 0.00000 0.00000 -0.00001 1.90217 A32 1.88998 0.00000 -0.00001 0.00000 -0.00001 1.88997 A33 1.92296 0.00000 -0.00002 0.00000 -0.00001 1.92295 A34 1.92522 0.00000 -0.00001 0.00000 -0.00001 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89672 0.00000 0.00002 0.00000 0.00002 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98478 0.00000 0.00001 0.00000 0.00002 1.98480 A40 2.14658 -0.00001 -0.00003 0.00000 -0.00003 2.14655 A41 2.15173 0.00000 0.00002 0.00000 0.00002 2.15175 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99295 A46 2.08178 -0.00001 -0.00003 0.00000 -0.00002 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00001 2.11334 A49 2.09046 -0.00001 -0.00003 0.00000 -0.00003 2.09043 A50 2.07939 0.00001 0.00003 0.00000 0.00002 2.07941 A51 2.10631 0.00000 -0.00002 0.00000 -0.00002 2.10629 A52 2.10034 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07640 0.00000 0.00002 0.00000 0.00002 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09917 0.00000 -0.00002 0.00000 -0.00002 2.09914 A56 2.09608 0.00000 0.00002 0.00000 0.00002 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09279 0.00000 -0.00002 0.00000 -0.00002 2.09278 A59 2.09854 0.00000 0.00001 0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09579 0.00000 0.00002 0.00000 0.00002 2.09581 A62 2.09957 0.00000 -0.00001 0.00000 -0.00001 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08531 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A66 2.09931 -0.00001 -0.00002 0.00000 -0.00002 2.09929 A67 2.13971 0.00001 0.00002 0.00000 0.00002 2.13974 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00001 0.00000 0.00001 2.08889 A71 2.10128 0.00000 -0.00001 0.00000 -0.00001 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07606 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11824 0.00000 -0.00001 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08372 0.00000 0.00001 0.00000 0.00001 2.08373 A82 2.05174 -0.00001 -0.00002 0.00000 -0.00002 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00006 0.00000 0.00006 3.14156 A85 3.14177 0.00000 0.00005 0.00000 0.00004 3.14181 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D2 3.12760 0.00000 -0.00002 -0.00001 -0.00003 3.12757 D3 0.00804 0.00000 0.00002 0.00000 0.00002 0.00805 D4 -3.11319 0.00000 0.00002 0.00000 0.00003 -3.11316 D5 1.26610 0.00000 -0.00001 0.00001 0.00000 1.26610 D6 -0.84726 0.00000 0.00004 0.00001 0.00005 -0.84721 D7 -2.94834 0.00000 0.00000 0.00002 0.00001 -2.94833 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08682 0.00000 -0.00005 -0.00001 -0.00006 3.08676 D10 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D11 -3.13992 0.00000 -0.00002 0.00000 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0.95374 0.00000 0.00003 0.00000 0.00003 0.95377 D31 3.07580 0.00000 0.00002 0.00000 0.00001 3.07582 D32 -1.09106 0.00000 0.00003 -0.00001 0.00002 -1.09104 D33 3.07760 0.00000 0.00008 0.00000 0.00008 3.07768 D34 -1.08352 0.00000 0.00006 0.00000 0.00006 -1.08346 D35 1.03280 0.00000 0.00007 0.00000 0.00007 1.03287 D36 -1.11045 0.00000 0.00007 0.00000 0.00007 -1.11038 D37 1.01161 0.00000 0.00005 0.00000 0.00006 1.01167 D38 3.12794 0.00000 0.00006 0.00000 0.00006 3.12800 D39 -1.04268 0.00000 -0.00006 0.00000 -0.00006 -1.04274 D40 1.08911 0.00000 -0.00005 0.00000 -0.00005 1.08906 D41 -3.13091 0.00000 -0.00007 0.00001 -0.00007 -3.13098 D42 3.12807 0.00000 -0.00004 0.00000 -0.00004 3.12803 D43 -1.02334 0.00000 -0.00003 0.00000 -0.00002 -1.02336 D44 1.03983 0.00000 -0.00005 0.00001 -0.00004 1.03978 D45 1.02347 0.00000 -0.00004 0.00000 -0.00004 1.02344 D46 -3.12793 0.00000 -0.00002 0.00000 -0.00002 -3.12795 D47 -1.06477 0.00000 -0.00004 0.00000 -0.00004 -1.06481 D48 -0.02863 0.00000 0.00002 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0.00000 0.00003 0.00728 D86 3.13920 0.00000 0.00002 0.00000 0.00002 3.13922 D87 -3.11611 0.00000 0.00002 0.00000 0.00002 -3.11609 D88 0.01584 0.00000 0.00001 0.00000 0.00001 0.01586 D89 3.13793 0.00000 -0.00004 0.00000 -0.00004 3.13789 D90 0.00037 0.00000 -0.00003 0.00000 -0.00003 0.00034 D91 0.00596 0.00000 -0.00003 0.00000 -0.00003 0.00593 D92 -3.13160 0.00000 -0.00002 0.00000 -0.00002 -3.13162 D93 -3.14153 0.00000 0.00002 0.00000 0.00002 -3.14150 D94 0.00331 0.00000 -0.00002 0.00000 -0.00001 0.00330 D95 -0.00397 0.00000 0.00001 0.00000 0.00002 -0.00395 D96 3.14087 0.00000 -0.00002 0.00000 -0.00002 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13495 0.00000 -0.00005 0.00000 -0.00005 -3.13501 D99 3.13833 0.00000 0.00004 0.00000 0.00004 3.13836 D100 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00337 D101 -3.10973 0.00000 0.00001 0.00000 0.00001 -3.10973 D102 0.02730 0.00000 0.00001 0.00000 0.00001 0.02731 D103 0.00177 0.00000 0.00002 0.00000 0.00002 0.00179 D104 3.13880 0.00000 0.00003 0.00000 0.00003 3.13883 D105 -0.02207 0.00000 0.00004 0.00000 0.00003 -0.02203 D106 3.10884 0.00000 -0.00002 0.00000 -0.00002 3.10883 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00191 0.00000 -0.00003 0.00000 -0.00003 -0.00194 D109 3.13908 0.00000 0.00003 0.00000 0.00003 3.13912 D110 -0.00049 0.00000 0.00001 0.00000 0.00002 -0.00047 D111 0.00208 0.00000 0.00002 0.00000 0.00002 0.00211 D112 -3.13749 0.00000 0.00001 0.00000 0.00001 -3.13748 D113 -3.14033 0.00000 -0.00006 0.00000 -0.00006 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00077 0.00000 -0.00004 0.00000 -0.00005 -0.00081 D116 3.14026 0.00000 0.00002 0.00000 0.00001 3.14027 D117 0.00066 0.00000 0.00004 0.00000 0.00004 0.00070 D118 3.14113 0.00000 0.00003 0.00000 0.00003 3.14115 D119 -3.14035 0.00000 -0.00002 0.00000 -0.00002 -3.14038 D120 0.00011 0.00000 -0.00003 0.00000 -0.00003 0.00007 D121 3.13179 0.00000 -0.00005 0.00001 -0.00005 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00870 0.00000 -0.00004 0.00001 -0.00004 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-4.452015D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992888 7.927935 6.677695 2 9 0 -2.006193 10.812510 2.835510 3 9 0 2.413173 9.468302 0.000849 4 8 0 1.073036 8.393407 4.472328 5 7 0 1.116856 11.170592 5.083990 6 7 0 2.152614 10.907575 5.912809 7 7 0 2.697553 12.553300 4.461004 8 7 0 -0.511490 7.358101 6.486379 9 7 0 3.789998 4.281153 11.977983 10 6 0 3.071295 11.761283 5.500761 11 6 0 1.461860 12.147075 4.227196 12 6 0 -0.104904 10.396331 5.145680 13 6 0 -0.064356 9.169095 4.193964 14 6 0 -1.365206 8.319719 4.372530 15 6 0 -1.373999 7.104574 3.433828 16 6 0 -1.499535 7.859498 5.800697 17 6 0 -2.209281 7.235615 8.040805 18 6 0 -0.891015 7.006895 7.765466 19 6 0 2.997875 4.743507 11.267987 20 6 0 0.109591 6.428522 8.681389 21 6 0 -0.108400 6.397933 10.064247 22 6 0 0.832849 5.842960 10.916272 23 6 0 2.017452 5.315474 10.389344 24 6 0 2.251138 5.348203 9.010221 25 6 0 1.300410 5.902010 8.167174 26 6 0 0.063027 9.652212 2.751846 27 6 0 1.188623 9.324936 1.997866 28 6 0 1.314189 9.798897 0.702243 29 6 0 0.354143 10.599506 0.106101 30 6 0 -0.774470 10.932138 0.846900 31 6 0 -0.898450 10.457610 2.141425 32 1 0 4.042923 11.818933 5.970709 33 1 0 0.791101 12.526689 3.469963 34 1 0 0.903511 7.945455 5.320822 35 1 0 -2.219673 8.957451 4.136193 36 1 0 -2.757826 7.022033 8.946019 37 1 0 -1.011519 6.825029 10.485985 38 1 0 0.658274 5.824766 11.985824 39 1 0 3.169732 4.939592 8.604958 40 1 0 1.475124 5.923611 7.098002 41 1 0 1.961693 8.704710 2.431014 42 1 0 0.486798 10.952819 -0.909187 43 1 0 -1.557598 11.555454 0.432287 44 1 0 -0.946574 11.045008 4.901391 45 1 0 -0.209764 10.061737 6.178065 46 1 0 -0.495084 6.482287 3.615000 47 1 0 -2.270827 6.503544 3.600155 48 1 0 -1.365149 7.427019 2.390268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904766 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648876 4.244159 4.790145 0.000000 5 N 5.472177 3.864882 5.515120 2.844083 0.000000 6 N 5.994957 5.174407 6.090211 3.092170 1.352374 7 N 7.660865 5.272362 5.430567 4.465858 2.190570 8 N 2.553165 5.243655 7.420828 2.763871 4.376447 9 N 9.348776 12.642755 13.124553 8.979275 10.106295 10 C 7.270079 5.812453 5.994990 4.048864 2.083854 11 C 6.606880 3.968027 5.093410 3.781705 1.344114 12 C 4.096401 3.020759 5.802692 2.419224 1.447752 13 C 4.035555 2.883911 4.879537 1.404577 2.488654 14 C 2.848970 2.997883 5.891263 2.441396 3.846334 15 C 3.717714 3.808732 5.631627 2.954243 5.045780 16 C 1.733180 4.215367 7.178842 2.944103 4.280481 17 C 1.717969 6.319060 9.539017 4.984788 5.940537 18 C 2.539573 6.326989 8.790077 4.077336 5.343990 19 C 8.191495 11.531702 12.231678 7.950330 9.115233 20 C 3.986026 7.607246 9.481483 4.743964 6.036811 21 C 4.704244 8.680135 10.819310 6.053698 7.005889 22 C 6.078562 9.902287 11.609779 6.934470 7.904419 23 C 6.760532 10.171898 11.194793 6.736220 7.952374 24 C 6.292496 9.279578 9.908090 5.590497 7.113515 25 C 4.975473 7.967012 8.980286 4.462135 6.107183 26 C 5.265363 2.373808 3.622843 2.358976 2.975723 27 C 6.429421 3.622344 2.346945 2.646520 3.596632 28 C 7.599831 4.074699 1.344995 4.030769 4.595671 29 C 7.843836 3.614724 2.351660 4.944454 5.068259 30 C 6.924218 2.342226 3.608280 4.796057 4.646171 31 C 5.600328 1.354549 4.065420 3.685214 3.637099 32 H 8.071080 6.887246 6.619726 4.774892 3.125458 33 H 6.764367 3.341526 4.900979 4.262421 2.133119 34 H 4.125935 4.781543 5.735874 0.974342 3.240851 35 H 2.849034 2.275653 6.230995 3.357539 4.114455 36 H 2.453815 7.229868 10.617887 6.047320 6.865783 37 H 4.432302 8.684420 11.342552 6.555093 7.252272 38 H 6.777207 10.756636 12.648898 7.951261 8.742051 39 H 7.114944 9.724602 9.752553 5.779585 7.445595 40 H 4.914987 7.361367 7.988388 3.627082 5.631644 41 H 6.571572 4.511159 2.587007 2.248018 3.719222 42 H 8.878003 4.500828 2.596705 5.987902 6.030139 43 H 7.363700 2.555129 4.506591 5.765476 5.379514 44 H 4.130231 2.333390 6.147293 3.360641 2.075297 45 H 3.542390 3.868267 6.737207 2.708955 2.046089 46 H 4.208209 4.652084 5.516913 2.616562 5.170734 47 H 3.467206 4.384279 6.609437 3.938743 5.954788 48 H 4.613294 3.474295 4.914456 3.348676 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474952 6.433521 0.000000 9 N 9.131091 11.230620 7.624181 0.000000 10 C 1.320067 1.359437 5.761580 9.920851 0.000000 11 C 2.203360 1.321599 5.650866 11.285728 2.088321 12 C 2.438493 3.602092 3.345687 9.962230 3.475258 13 C 3.300257 4.376333 2.955468 9.966894 4.273109 14 C 4.630823 5.868309 2.474247 10.036387 5.727112 15 C 5.748492 6.879044 3.182179 10.375026 6.761493 16 C 4.758313 6.437555 1.302993 8.884963 6.017174 17 C 6.085867 8.072779 2.305154 7.760255 7.403916 18 C 5.283116 7.386467 1.379655 6.861986 6.590371 19 C 8.209027 10.364269 6.481938 1.159882 9.083802 20 C 5.648087 7.875411 2.463317 5.387404 6.879420 21 C 6.533260 8.783977 3.726331 4.831216 7.726668 22 C 7.240631 9.496119 4.871022 3.508732 8.328562 23 C 7.164441 9.380505 5.079469 2.595287 8.158265 24 C 6.364769 8.532765 4.247538 3.509174 7.356396 25 C 5.555546 7.741277 2.868494 4.831924 6.676592 26 C 3.991741 4.275308 4.420379 11.307528 4.588506 27 C 4.331375 4.332003 5.187058 11.480837 4.663744 28 C 5.392785 4.860937 6.538105 12.795212 5.473952 29 C 6.086647 5.317336 7.208604 13.880500 6.151016 30 C 5.850800 5.267338 6.681812 13.746671 6.093915 31 C 4.871837 4.764829 5.351198 12.525496 5.361303 32 H 2.099331 2.151401 6.395906 9.642066 1.080850 33 H 3.231524 2.148820 6.124525 12.221647 3.147899 34 H 3.268771 5.018975 1.925029 8.128758 4.392290 35 H 5.106491 6.100389 3.316501 10.930580 6.141487 36 H 6.957746 8.970588 3.347954 7.718758 8.264923 37 H 6.898758 9.103335 4.065839 5.634885 8.117169 38 H 8.059125 10.298288 5.827809 3.491489 9.117069 39 H 6.625633 8.681237 4.887633 3.492216 7.495412 40 H 5.167549 7.238844 2.525565 5.645399 6.259181 41 H 4.124557 4.412935 4.937203 10.679662 4.471823 42 H 7.022580 6.023946 8.283295 14.882924 6.958496 43 H 6.649929 5.944121 7.440708 14.656580 6.867201 44 H 3.262948 3.968444 4.036678 10.874880 4.124993 45 H 2.523219 4.196270 2.737835 9.113303 3.756667 46 H 5.645654 6.911285 3.002022 9.651238 6.644016 47 H 6.656628 7.875622 3.486520 10.576419 7.732684 48 H 6.074309 6.860923 4.184688 11.331209 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346461 1.553549 0.000000 14 C 4.760470 2.549204 1.563822 0.000000 15 C 5.839378 3.921313 2.560316 1.535517 0.000000 16 C 5.443260 2.968091 2.521185 1.506489 2.487516 17 C 7.221033 4.774963 4.810118 3.917140 4.683920 18 C 6.669094 4.355401 4.256066 3.668839 4.359576 19 C 10.331742 8.891810 8.888469 8.909158 9.276958 20 C 7.373622 5.318905 5.260986 4.931320 5.494996 21 C 8.342032 6.338730 6.491648 6.137464 6.787012 22 C 9.213102 7.410283 7.553646 7.333917 7.902456 23 C 9.216914 7.603651 7.587295 7.527942 7.942418 24 C 8.350146 6.780059 6.569403 6.589084 6.879143 25 C 7.385819 5.594931 5.321920 5.229738 5.568051 26 C 3.218343 2.512440 1.526215 2.538111 3.003432 27 C 3.606805 3.567889 2.533197 3.629261 3.682258 28 C 4.238047 4.702646 3.806462 4.778925 4.684793 29 C 4.539321 5.064520 4.351074 5.133810 5.125894 30 C 4.231269 4.383482 3.849081 4.427614 4.658528 31 C 3.574324 3.107895 2.562987 3.125103 3.624818 32 H 3.131996 4.461944 5.200788 6.636757 7.616035 33 H 1.080475 2.854694 3.539692 4.812784 5.838518 34 H 4.377371 2.656006 1.924544 2.487250 3.074879 35 H 4.871926 2.749852 2.166454 1.092095 2.154445 36 H 8.144881 5.732928 5.869130 4.953805 5.683840 37 H 8.579872 6.488066 6.780951 6.303454 7.066998 38 H 10.040599 8.262519 8.509983 8.263262 8.882830 39 H 8.604036 7.243331 6.914108 7.064303 7.216178 40 H 6.853699 5.129646 4.619155 4.608362 4.789399 41 H 3.914841 3.808125 2.725531 3.871171 3.833133 42 H 5.362782 6.109108 5.433930 6.185440 6.093713 43 H 4.885538 5.066553 4.698372 5.102206 5.371526 44 H 2.733065 1.090352 2.190391 2.807517 4.226518 45 H 3.308904 1.090306 2.180507 2.762179 4.198940 46 H 6.024470 4.220777 2.782025 2.169589 1.092042 47 H 6.795261 4.715258 3.510882 2.171452 1.092338 48 H 5.800450 4.242325 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226554 1.365997 0.000000 19 C 7.734814 6.613605 5.702108 0.000000 20 C 3.596577 2.537501 1.474667 4.227523 0.000000 21 C 4.716915 3.034753 2.503540 3.719551 1.400268 22 C 5.972901 4.411616 3.775451 2.453535 2.420886 23 C 6.316402 5.202676 4.266711 1.435406 2.792117 24 C 5.538519 4.939375 3.764811 2.453728 2.421042 25 C 4.155919 3.756648 2.486863 3.720020 1.399887 26 C 3.866642 6.243109 5.748415 10.258331 6.749357 27 C 4.882133 7.240726 6.554648 10.497524 7.363627 28 C 6.137796 8.534620 7.908686 11.833288 8.745127 29 C 6.585757 8.991464 8.551207 12.879043 9.538998 30 C 5.874261 8.214331 7.955354 12.693651 9.079831 31 C 4.527887 6.848519 6.598282 11.451046 7.747311 32 H 6.813580 8.023849 7.121840 8.900277 7.202459 33 H 5.697544 7.608571 7.193676 11.236411 8.050531 34 H 2.451999 4.194240 3.174508 7.071605 3.771578 35 H 2.120064 4.267414 4.329159 9.789924 5.699101 36 H 3.489655 1.079784 2.208828 6.611453 2.940130 37 H 4.822884 2.753565 2.729253 4.584703 2.161174 38 H 6.859451 5.077060 4.648564 2.675470 3.403654 39 H 6.179950 5.875693 4.633374 2.675763 3.404000 40 H 3.778789 4.023067 2.686563 4.593494 2.150983 41 H 4.904003 7.143180 6.283064 9.739450 6.904962 42 H 7.650928 10.059265 9.629034 13.897648 10.610877 43 H 6.517921 8.773554 8.655012 13.585556 9.854574 44 H 3.355890 5.095275 4.950997 9.787806 6.059358 45 H 2.579879 3.931263 3.509416 8.029932 4.423671 46 H 2.771805 4.805593 4.202183 8.590246 5.102628 47 H 2.697385 4.501010 4.416680 9.468505 5.611681 48 H 3.440367 5.716447 5.412399 10.249444 6.538353 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407624 1.399706 0.000000 24 C 2.789323 2.426800 1.399164 0.000000 25 C 2.414450 2.789201 2.407532 1.386114 0.000000 26 C 8.005681 9.042172 8.997691 7.904402 6.702306 27 C 8.678485 9.580641 9.337003 8.131203 7.056152 28 C 10.061681 10.963918 10.697456 9.471486 8.420874 29 C 10.818125 11.820055 11.680440 10.509906 9.377782 30 C 10.293791 11.396291 11.419280 10.342845 9.121060 31 C 8.937352 10.064310 10.147522 9.121749 7.867537 32 H 7.961016 8.394964 8.119227 7.370174 6.881556 33 H 9.047394 10.006072 10.068931 9.184597 8.136926 34 H 5.091057 5.977837 5.817867 4.708872 3.526318 35 H 6.793410 8.061477 8.385649 7.534651 6.162428 36 H 2.942685 4.262049 5.272458 5.281624 4.281394 37 H 1.084389 2.133378 3.385670 3.873478 3.402039 38 H 2.146804 1.083858 2.157658 3.408598 3.873034 39 H 3.873297 3.408704 2.157097 1.083981 2.147618 40 H 3.395753 3.872752 3.390705 2.142399 1.083568 41 H 8.238492 9.025713 8.650147 7.391608 6.418407 42 H 11.896113 12.886889 12.719252 11.529062 10.418876 43 H 11.021563 12.176238 12.282561 11.252439 9.997906 44 H 6.996637 8.149015 8.469394 7.717606 6.493436 45 H 5.341923 6.429286 6.724758 6.024495 4.851857 46 H 6.461379 7.448538 7.318881 6.159244 4.927759 47 H 6.817017 7.974631 8.117508 7.145054 5.828657 48 H 7.844003 8.946127 8.937887 7.824499 6.542439 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825258 2.428922 1.384936 0.000000 30 C 2.443037 2.785957 2.380684 1.390394 0.000000 31 C 1.394890 2.378957 2.720463 2.394090 1.384320 32 H 5.558356 5.490950 6.267637 7.034751 7.088518 33 H 3.050967 3.546310 3.921064 3.901350 3.445876 34 H 3.196728 3.609196 4.993513 5.876999 5.634880 35 H 2.758592 4.040294 4.998822 5.055939 4.099689 36 H 7.296769 8.315928 9.604797 10.031292 9.209688 37 H 8.304488 9.118022 10.486869 11.128958 10.480291 38 H 10.013491 10.596780 11.980949 12.806969 12.337488 39 H 8.131379 8.173720 9.460909 10.592108 10.566684 40 H 5.897927 6.136976 7.479938 8.485710 8.319993 41 H 2.146072 1.081635 2.145963 3.402895 3.867485 42 H 3.908238 3.404926 2.147747 1.083161 2.162191 43 H 3.410148 3.868848 3.377207 2.162172 1.083382 44 H 2.753129 3.993516 4.929167 4.988501 4.059711 45 H 3.461373 4.469052 5.690004 6.121759 5.431189 46 H 3.332409 3.678403 4.770485 5.475861 5.248010 47 H 4.010065 4.742930 5.666532 5.989640 5.425122 48 H 2.668691 3.205904 3.956524 4.270604 3.875145 31 32 33 34 35 31 C 0.000000 32 H 6.397951 0.000000 33 H 2.983401 4.162811 0.000000 34 H 4.434699 5.028130 4.942268 0.000000 35 H 2.824041 7.125562 4.716788 3.490238 0.000000 36 H 7.846207 8.838151 8.537173 5.234515 5.212473 37 H 9.101654 8.418680 9.218619 5.621530 6.806373 38 H 10.990851 9.141526 10.837587 6.998550 8.928213 39 H 9.422096 7.418023 9.465205 4.995650 8.072096 40 H 7.124510 6.528338 7.565129 2.751901 5.623879 41 H 3.367037 5.153576 4.130039 3.169733 4.522758 42 H 3.386795 7.792891 4.663327 6.930433 6.063196 43 H 2.135624 7.880950 3.960702 6.556442 4.572405 44 H 2.822191 5.161152 2.695159 3.634002 2.562070 45 H 4.114057 4.606092 3.796253 2.540255 3.070574 46 H 4.258794 7.390715 6.181432 2.647028 3.061419 47 H 4.432376 8.586986 6.758005 3.887959 2.512292 48 H 3.076396 7.832989 5.641081 3.742158 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336642 0.000000 38 H 4.726902 2.457285 0.000000 39 H 6.291965 4.957418 4.303627 0.000000 40 H 4.747585 4.298183 4.956593 2.472025 0.000000 41 H 8.218915 8.789525 10.064162 7.331648 5.454542 42 H 11.095213 12.212025 13.878315 11.570480 9.507092 43 H 9.719881 11.124386 13.085682 11.528653 9.238333 44 H 5.985314 7.000010 8.945147 8.242360 6.076054 45 H 4.836734 5.447684 7.241234 6.599028 4.561712 46 H 5.816450 6.898885 8.475450 6.380475 4.040438 47 H 5.392983 7.007415 8.908412 7.556036 5.157849 48 H 6.714271 8.125767 9.936607 8.085469 5.700013 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950461 2.518388 0.000000 44 H 4.476358 5.985472 4.539471 0.000000 45 H 4.538408 7.176933 6.087842 1.771894 0.000000 46 H 3.518059 6.435684 6.082403 4.762045 4.411709 47 H 4.911848 6.909032 6.005487 4.906298 4.853282 48 H 3.563991 5.171787 4.573259 4.423889 4.756476 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729695 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662717639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238150249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000038 0.000031 -0.000039 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3658 3470. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3644 3503. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000076 0.000001957 0.000001309 2 9 0.000001342 0.000001692 0.000001129 3 9 -0.000001124 -0.000000644 -0.000001004 4 8 -0.000001044 -0.000000508 0.000001141 5 7 0.000000711 0.000000092 -0.000000812 6 7 0.000002271 -0.000001516 -0.000000563 7 7 0.000002846 -0.000001325 0.000000019 8 7 0.000001760 -0.000000680 0.000002260 9 7 -0.000003479 -0.000001248 -0.000004983 10 6 0.000003974 -0.000001395 0.000000052 11 6 -0.000000718 -0.000001329 -0.000000663 12 6 0.000001697 -0.000000084 -0.000000001 13 6 -0.000000694 -0.000000579 0.000000517 14 6 0.000000446 0.000002240 0.000000583 15 6 -0.000002311 0.000000673 0.000000668 16 6 -0.000002391 0.000001311 -0.000001179 17 6 0.000000731 0.000001151 0.000000545 18 6 -0.000000624 0.000000501 0.000000692 19 6 0.000004313 -0.000004759 0.000002320 20 6 -0.000000860 0.000000122 -0.000001063 21 6 0.000000156 -0.000000154 0.000001571 22 6 -0.000002180 0.000000037 -0.000000012 23 6 0.000001398 -0.000002602 -0.000000707 24 6 -0.000000813 -0.000001243 -0.000003453 25 6 0.000000757 -0.000001736 -0.000001426 26 6 -0.000001273 0.000001422 -0.000000007 27 6 -0.000000751 -0.000000430 0.000000331 28 6 -0.000000804 -0.000000153 -0.000000626 29 6 -0.000001053 0.000001209 -0.000000148 30 6 -0.000000799 0.000001238 0.000001528 31 6 0.000000181 0.000000868 0.000001055 32 1 0.000002558 -0.000002473 -0.000000792 33 1 0.000001954 -0.000000184 0.000000659 34 1 -0.000000662 0.000001013 -0.000001982 35 1 -0.000000256 0.000002235 0.000001002 36 1 0.000000690 0.000001551 0.000001155 37 1 0.000000894 0.000000257 0.000000214 38 1 0.000000852 -0.000001067 -0.000000241 39 1 -0.000000765 -0.000002318 -0.000001701 40 1 -0.000001026 -0.000000872 -0.000000915 41 1 -0.000001290 -0.000000560 -0.000000521 42 1 -0.000000887 0.000000688 0.000000150 43 1 -0.000000190 0.000001844 0.000001356 44 1 0.000001151 0.000000962 0.000000601 45 1 0.000001034 0.000000345 0.000000488 46 1 -0.000001956 0.000000944 0.000000167 47 1 -0.000001933 0.000001895 0.000000715 48 1 -0.000001913 0.000001612 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004900 RMS 0.000000577 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 38 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= -4.45D-09 DEPred=-4.45D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 4.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 0 Eigenvalues --- 0.00055 0.00244 0.00385 0.00449 0.00580 Eigenvalues --- 0.00829 0.00892 0.01239 0.01345 0.01581 Eigenvalues --- 0.01603 0.01668 0.01818 0.01897 0.01955 Eigenvalues --- 0.01997 0.02045 0.02090 0.02130 0.02151 Eigenvalues --- 0.02173 0.02211 0.02237 0.02275 0.02316 Eigenvalues --- 0.02351 0.02432 0.02631 0.02804 0.02887 Eigenvalues --- 0.02994 0.03492 0.03941 0.04258 0.04458 Eigenvalues --- 0.04695 0.04839 0.05253 0.05318 0.05564 Eigenvalues --- 0.05637 0.05826 0.05995 0.07094 0.07227 Eigenvalues --- 0.07957 0.08434 0.08740 0.08851 0.09902 Eigenvalues --- 0.11778 0.12187 0.13143 0.13561 0.14408 Eigenvalues --- 0.14573 0.14790 0.15291 0.15506 0.15562 Eigenvalues --- 0.15780 0.15889 0.16015 0.16301 0.16677 Eigenvalues --- 0.17482 0.18211 0.19465 0.19811 0.20272 Eigenvalues --- 0.20566 0.21442 0.21600 0.22207 0.22476 Eigenvalues --- 0.22508 0.22788 0.23183 0.23774 0.24175 Eigenvalues --- 0.24328 0.24745 0.25931 0.26617 0.27324 Eigenvalues --- 0.27699 0.28544 0.29427 0.29598 0.30144 Eigenvalues --- 0.30854 0.31445 0.32679 0.33452 0.34036 Eigenvalues --- 0.34334 0.34453 0.34519 0.34771 0.35000 Eigenvalues --- 0.35285 0.35364 0.35486 0.35560 0.35630 Eigenvalues --- 0.35698 0.35932 0.36122 0.36315 0.36772 Eigenvalues --- 0.37012 0.37653 0.38192 0.39233 0.40220 Eigenvalues --- 0.41243 0.41388 0.42671 0.43666 0.43825 Eigenvalues --- 0.44534 0.45407 0.46280 0.46302 0.47203 Eigenvalues --- 0.47922 0.48892 0.49025 0.50133 0.51494 Eigenvalues --- 0.52493 0.52839 0.54157 0.54327 0.59290 Eigenvalues --- 0.61053 0.65396 1.28805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-1.19750688D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.17633 0.00797 0.13271 0.00564 0.67734 Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 -0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00001 0.00000 2.20986 A15 1.95448 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00001 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00001 0.00000 1.88998 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.575674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927884 6.677673 2 9 0 -2.006178 10.812541 2.835545 3 9 0 2.413168 9.468345 0.000846 4 8 0 1.073025 8.393378 4.472311 5 7 0 1.116859 11.170560 5.083983 6 7 0 2.152646 10.907514 5.912758 7 7 0 2.697540 12.553281 4.460987 8 7 0 -0.511489 7.358093 6.486372 9 7 0 3.789981 4.281170 11.978012 10 6 0 3.071316 11.761232 5.500705 11 6 0 1.461835 12.147069 4.227207 12 6 0 -0.104901 10.396303 5.145685 13 6 0 -0.064360 9.169075 4.193958 14 6 0 -1.365209 8.319693 4.372517 15 6 0 -1.373988 7.104551 3.433813 16 6 0 -1.499540 7.859467 5.800681 17 6 0 -2.209288 7.235584 8.040792 18 6 0 -0.891016 7.006888 7.765460 19 6 0 2.997868 4.743539 11.268017 20 6 0 0.109592 6.428531 8.681394 21 6 0 -0.108395 6.397978 10.064253 22 6 0 0.832851 5.843012 10.916286 23 6 0 2.017448 5.315504 10.389363 24 6 0 2.251134 5.348208 9.010239 25 6 0 1.300408 5.902003 8.167184 26 6 0 0.063024 9.652215 2.751847 27 6 0 1.188614 9.324940 1.997860 28 6 0 1.314185 9.798931 0.702247 29 6 0 0.354147 10.599563 0.106124 30 6 0 -0.774461 10.932195 0.846934 31 6 0 -0.898445 10.457640 2.141447 32 1 0 4.042957 11.818867 5.970625 33 1 0 0.791050 12.526706 3.470007 34 1 0 0.903497 7.945443 5.320812 35 1 0 -2.219677 8.957421 4.136175 36 1 0 -2.757831 7.021989 8.946006 37 1 0 -1.011512 6.825090 10.485981 38 1 0 0.658282 5.824842 11.985839 39 1 0 3.169725 4.939582 8.604985 40 1 0 1.475116 5.923587 7.098010 41 1 0 1.961676 8.704696 2.430997 42 1 0 0.486805 10.952893 -0.909159 43 1 0 -1.557583 11.555529 0.432337 44 1 0 -0.946569 11.044985 4.901399 45 1 0 -0.209757 10.061709 6.178072 46 1 0 -0.495061 6.482278 3.614976 47 1 0 -2.270804 6.503503 3.600143 48 1 0 -1.365152 7.427001 2.390254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904774 0.000000 3 F 8.728034 5.419687 0.000000 4 O 4.648873 4.244154 4.790151 0.000000 5 N 5.472192 3.864844 5.515092 2.844082 0.000000 6 N 5.994989 5.174368 6.090138 3.092143 1.352373 7 N 7.660879 5.272306 5.430522 4.465868 2.190570 8 N 2.553163 5.243648 7.420838 2.763863 4.376427 9 N 9.348772 12.642744 13.124592 8.979291 10.106281 10 C 7.270108 5.812404 5.994909 4.048851 2.083854 11 C 6.606885 3.967973 5.093401 3.781725 1.344115 12 C 4.096412 3.020738 5.802685 2.419225 1.447750 13 C 4.035556 2.883908 4.879540 1.404575 2.488648 14 C 2.848969 2.997902 5.891268 2.441387 3.846334 15 C 3.717711 3.808777 5.631637 2.954222 5.045772 16 C 1.733179 4.215372 7.178848 2.944099 4.280483 17 C 1.717968 6.319057 9.539029 4.984789 5.940540 18 C 2.539570 6.326977 8.790087 4.077332 5.343973 19 C 8.191494 11.531689 12.231714 7.950344 9.115211 20 C 3.986024 7.607232 9.481500 4.743965 6.036786 21 C 4.704241 8.680102 10.819316 6.053692 7.005846 22 C 6.078558 9.902256 11.609792 6.934469 7.904377 23 C 6.760527 10.171881 11.194819 6.736227 7.952345 24 C 6.292491 9.279574 9.908126 5.590509 7.113497 25 C 4.975470 7.967012 8.980318 4.462145 6.107169 26 C 5.265366 2.373807 3.622844 2.358976 2.975702 27 C 6.429420 3.622343 2.346948 2.646521 3.596612 28 C 7.599835 4.074700 1.344996 4.030772 4.595641 29 C 7.843840 3.614725 2.351661 4.944455 5.068220 30 C 6.924222 2.342225 3.608283 4.796056 4.646127 31 C 5.600333 1.354548 4.065423 3.685213 3.637063 32 H 8.071114 6.887195 6.619625 4.774873 3.125457 33 H 6.764358 3.341466 4.901013 4.262455 2.133121 34 H 4.125926 4.781528 5.735885 0.974340 3.240832 35 H 2.849040 2.275673 6.230990 3.357531 4.114462 36 H 2.453820 7.229868 10.617899 6.047322 6.865791 37 H 4.432295 8.684370 11.342543 6.555077 7.252216 38 H 6.777206 10.756597 12.648906 7.951258 8.742003 39 H 7.114940 9.724611 9.752604 5.779606 7.445589 40 H 4.914980 7.361378 7.988428 3.627098 5.631641 41 H 6.571566 4.511157 2.587014 2.248017 3.719212 42 H 8.878008 4.500830 2.596704 5.987904 6.030100 43 H 7.363706 2.555128 4.506594 5.765474 5.379466 44 H 4.130245 2.333357 6.147280 3.360639 2.075294 45 H 3.542411 3.868251 6.737206 2.708962 2.046092 46 H 4.208215 4.652113 5.516913 2.616528 5.170711 47 H 3.467200 4.384340 6.609450 3.938718 5.954785 48 H 4.613285 3.474345 4.914475 3.348665 5.237441 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474935 6.433509 0.000000 9 N 9.131080 11.230624 7.624186 0.000000 10 C 1.320066 1.359435 5.761567 9.920853 0.000000 11 C 2.203360 1.321601 5.650852 11.285726 2.088323 12 C 2.438495 3.602089 3.345665 9.962211 3.475258 13 C 3.300236 4.376329 2.955459 9.966898 4.273093 14 C 4.630816 5.868307 2.474246 10.036394 5.727106 15 C 5.748465 6.879033 3.182186 10.375037 6.761468 16 C 4.758321 6.437558 1.302994 8.884968 6.017182 17 C 6.085891 8.072786 2.305158 7.760251 7.403939 18 C 5.283112 7.386458 1.379656 6.861988 6.590370 19 C 8.209007 10.364262 6.481945 1.159880 9.083793 20 C 5.648071 7.875397 2.463320 5.387404 6.879410 21 C 6.533233 8.783941 3.726330 4.831220 7.726644 22 C 7.240603 9.496087 4.871022 3.508737 8.328539 23 C 7.164416 9.380490 5.079472 2.595289 8.158249 24 C 6.364744 8.532763 4.247544 3.509173 7.356385 25 C 5.555528 7.741278 2.868501 4.831924 6.676585 26 C 3.991698 4.275280 4.420377 11.307540 4.588462 27 C 4.331318 4.331979 5.187058 11.480861 4.663689 28 C 5.392717 4.860890 6.538110 12.795239 5.473877 29 C 6.086578 5.317269 7.208607 13.880519 6.150934 30 C 5.850738 5.267266 6.681812 13.746678 6.093839 31 C 4.871789 4.764776 5.351195 12.525499 5.361246 32 H 2.099330 2.151399 6.395895 9.642073 1.080849 33 H 3.231525 2.148826 6.124510 12.221645 3.147903 34 H 3.268737 5.018970 1.925019 8.128777 4.392271 35 H 5.106497 6.100388 3.316501 10.930587 6.141489 36 H 6.957778 8.970600 3.347957 7.718743 8.264954 37 H 6.898728 9.103284 4.065831 5.634894 8.117139 38 H 8.059094 10.298246 5.827810 3.491493 9.117040 39 H 6.625613 8.681249 4.887643 3.492211 7.495408 40 H 5.167533 7.238857 2.525571 5.645402 6.259180 41 H 4.124504 4.412932 4.937200 10.679690 4.471780 42 H 7.022509 6.023874 8.283300 14.882945 6.958409 43 H 6.649867 5.944040 7.440707 14.656581 6.867122 44 H 3.262956 3.968432 4.036658 10.874860 4.124994 45 H 2.523237 4.196271 2.737815 9.113279 3.756679 46 H 5.645606 6.911260 3.002039 9.651261 6.643972 47 H 6.656607 7.875615 3.486521 10.576416 7.732664 48 H 6.074283 6.860915 4.184695 11.331230 6.938494 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346465 1.553549 0.000000 14 C 4.760472 2.549210 1.563822 0.000000 15 C 5.839380 3.921316 2.560314 1.535518 0.000000 16 C 5.443261 2.968093 2.521184 1.506488 2.487514 17 C 7.221029 4.774959 4.810118 3.917143 4.683926 18 C 6.669078 4.355379 4.256058 3.668839 4.359583 19 C 10.331731 8.891786 8.888471 8.909166 9.276975 20 C 7.373603 5.318877 5.260980 4.931323 5.495009 21 C 8.341989 6.338684 6.491631 6.137461 6.787025 22 C 9.213063 7.410240 7.553633 7.333916 7.902469 23 C 9.216895 7.603620 7.587290 7.527945 7.942431 24 C 8.350144 6.780039 6.569406 6.589091 6.879156 25 C 7.385820 5.594916 5.321924 5.229745 5.568062 26 C 3.218331 2.512434 1.526216 2.538116 3.003444 27 C 3.606806 3.567884 2.533197 3.629259 3.682257 28 C 4.238030 4.702638 3.806462 4.778931 4.684807 29 C 4.539282 5.064506 4.351073 5.133819 5.125922 30 C 4.231215 4.383463 3.849079 4.427627 4.658565 31 C 3.574281 3.107880 2.562986 3.125117 3.624852 32 H 3.131998 4.461943 5.200769 6.636748 7.616002 33 H 1.080476 2.854688 3.539706 4.812789 5.838533 34 H 4.377371 2.655984 1.924531 2.487238 3.074866 35 H 4.871926 2.749867 2.166454 1.092095 2.154445 36 H 8.144881 5.732928 5.869132 4.953810 5.683846 37 H 8.579811 6.488009 6.780922 6.303442 7.067005 38 H 10.040549 8.262470 8.509966 8.263261 8.882845 39 H 8.604051 7.243323 6.914121 7.064316 7.216193 40 H 6.853715 5.129640 4.619166 4.608371 4.789406 41 H 3.914862 3.808124 2.725528 3.871161 3.833113 42 H 5.362741 6.109095 5.433930 6.185450 6.093742 43 H 4.885473 5.066532 4.698369 5.102221 5.371571 44 H 2.733045 1.090354 2.190389 2.807524 4.226526 45 H 3.308900 1.090307 2.180514 2.762194 4.198950 46 H 6.024460 4.220768 2.782013 2.169589 1.092042 47 H 6.795266 4.715265 3.510881 2.171454 1.092338 48 H 5.800456 4.242333 2.824930 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226555 1.365998 0.000000 19 C 7.734821 6.613603 5.702112 0.000000 20 C 3.596580 2.537501 1.474669 4.227524 0.000000 21 C 4.716914 3.034753 2.503541 3.719555 1.400268 22 C 5.972901 4.411613 3.775451 2.453540 2.420884 23 C 6.316404 5.202671 4.266710 1.435409 2.792115 24 C 5.538523 4.939371 3.764811 2.453731 2.421041 25 C 4.155925 3.756645 2.486864 3.720023 1.399888 26 C 3.866645 6.243112 5.748414 10.258341 6.749358 27 C 4.882133 7.240730 6.554649 10.497545 7.363633 28 C 6.137801 8.534627 7.908691 11.833312 8.745137 29 C 6.585762 8.991469 8.551209 12.879059 9.539003 30 C 5.874266 8.214332 7.955351 12.693656 9.079829 31 C 4.527892 6.848520 6.598277 11.451047 7.747306 32 H 6.813589 8.023879 7.121844 8.900272 7.202454 33 H 5.697540 7.608553 7.193654 11.236400 8.050507 34 H 2.451990 4.194237 3.174503 7.071622 3.771580 35 H 2.120066 4.267420 4.329160 9.789931 5.699105 36 H 3.489661 1.079784 2.208826 6.611440 2.940123 37 H 4.822877 2.753565 2.729250 4.584710 2.161173 38 H 6.859452 5.077061 4.648566 2.675471 3.403654 39 H 6.179958 5.875688 4.633376 2.675763 3.404000 40 H 3.778792 4.023060 2.686561 4.593501 2.150983 41 H 4.903998 7.143181 6.283064 9.739475 6.904969 42 H 7.650935 10.059271 9.629037 13.897666 10.610883 43 H 6.517926 8.773554 8.655007 13.585555 9.854568 44 H 3.355892 5.095271 4.950976 9.787780 6.059331 45 H 2.579890 3.931264 3.509394 8.029903 4.423639 46 H 2.771810 4.805611 4.202203 8.590274 5.102655 47 H 2.697379 4.501010 4.416682 9.468510 5.611686 48 H 3.440363 5.716449 5.412406 10.249468 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789326 2.426803 1.399165 0.000000 25 C 2.414454 2.789203 2.407531 1.386114 0.000000 26 C 8.005668 9.042164 8.997694 7.904415 6.702320 27 C 8.678481 9.580642 9.337016 8.131224 7.056171 28 C 10.061678 10.963921 10.697473 9.471512 8.420898 29 C 10.818115 11.820048 11.680448 10.509927 9.377802 30 C 10.293771 11.396274 11.419279 10.342856 9.121073 31 C 8.937331 10.064291 10.147517 9.121756 7.867546 32 H 7.961002 8.394949 8.119215 7.370163 6.881549 33 H 9.047341 10.006027 10.068911 9.184598 8.136929 34 H 5.091052 5.977837 5.817876 4.708888 3.526333 35 H 6.793406 8.061475 8.385652 7.534658 6.162436 36 H 2.942681 4.262040 5.272443 5.281609 4.281382 37 H 1.084389 2.133381 3.385673 3.873481 3.402041 38 H 2.146806 1.083858 2.157659 3.408600 3.873036 39 H 3.873300 3.408706 2.157096 1.083981 2.147619 40 H 3.395755 3.872755 3.390707 2.142402 1.083569 41 H 8.238491 9.025719 8.650163 7.391632 6.418427 42 H 11.896104 12.886884 12.719262 11.529085 10.418898 43 H 11.021537 12.176215 12.282554 11.252447 9.997916 44 H 6.996590 8.148971 8.469363 7.717587 6.493422 45 H 5.341873 6.429238 6.724722 6.024471 4.851837 46 H 6.461408 7.448566 7.318906 6.159267 4.927781 47 H 6.817028 7.974639 8.117510 7.145053 5.828656 48 H 7.844016 8.946142 8.937906 7.824520 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405783 1.385298 0.000000 29 C 2.825256 2.428923 1.384937 0.000000 30 C 2.443035 2.785958 2.380686 1.390395 0.000000 31 C 1.394890 2.378957 2.720464 2.394091 1.384319 32 H 5.558307 5.490884 6.267547 7.034657 7.088435 33 H 3.050979 3.546347 3.921087 3.901343 3.445838 34 H 3.196724 3.609198 4.993518 5.876998 5.634874 35 H 2.758591 4.040285 4.998818 5.055938 4.099693 36 H 7.296774 8.315932 9.604805 10.031299 9.209692 37 H 8.304462 9.118003 10.486851 11.128931 10.480253 38 H 10.013478 10.596776 11.980945 12.806956 12.337464 39 H 8.131404 8.173754 9.460950 10.592144 10.566710 40 H 5.897949 6.137003 7.479971 8.485741 8.320018 41 H 2.146070 1.081635 2.145966 3.402897 3.867486 42 H 3.908237 3.404927 2.147747 1.083161 2.162194 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993507 4.929152 4.988479 4.059683 45 H 3.461374 4.469053 5.690001 6.121750 5.431175 46 H 3.332409 3.678390 4.770487 5.475877 5.248035 47 H 4.010081 4.742930 5.666551 5.989678 5.425174 48 H 2.668710 3.205911 3.956547 4.270642 3.875195 31 32 33 34 35 31 C 0.000000 32 H 6.397890 0.000000 33 H 2.983371 4.162814 0.000000 34 H 4.434691 5.028109 4.942276 0.000000 35 H 2.824048 7.125564 4.716784 3.490226 0.000000 36 H 7.846211 8.838192 8.537156 5.234512 5.212483 37 H 9.101617 8.418663 9.218543 5.621514 6.806360 38 H 10.990827 9.141507 10.837528 6.998548 8.928210 39 H 9.422116 7.418015 9.465228 4.995676 8.072109 40 H 7.124530 6.528332 7.565152 2.751924 5.623888 41 H 3.367037 5.153519 4.130093 3.169737 4.522743 42 H 3.386796 7.792789 4.663319 6.930434 6.063195 43 H 2.135623 7.880865 3.960644 6.556434 4.572412 44 H 2.822166 5.161154 2.695125 3.633981 2.562087 45 H 4.114048 4.606106 3.796240 2.540238 3.070598 46 H 4.258814 7.390661 6.181440 2.647016 3.061418 47 H 4.432421 8.586958 6.758022 3.887940 2.512301 48 H 3.076441 7.832955 5.641105 3.742155 2.473992 36 37 38 39 40 36 H 0.000000 37 H 2.336647 0.000000 38 H 4.726899 2.457293 0.000000 39 H 6.291949 4.957421 4.303627 0.000000 40 H 4.747569 4.298183 4.956596 2.472031 0.000000 41 H 8.218916 8.789512 10.064164 7.331684 5.454568 42 H 11.095221 12.211999 13.878303 11.570519 9.507125 43 H 9.719884 11.124343 13.085651 11.528676 9.238356 44 H 5.985316 6.999949 8.945096 8.242352 6.076050 45 H 4.836738 5.447622 7.241181 6.599014 4.561703 46 H 5.816467 6.898909 8.475481 6.380498 4.040453 47 H 5.392984 7.007424 8.908425 7.556034 5.157838 48 H 6.714274 8.125771 9.936622 8.085496 5.700030 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518392 0.000000 44 H 4.476352 5.985451 4.539439 0.000000 45 H 4.538411 7.176924 6.087824 1.771897 0.000000 46 H 3.518025 6.435701 6.082435 4.762041 4.411710 47 H 4.911826 6.909072 6.005551 4.906315 4.853294 48 H 3.563979 5.171826 4.573315 4.423897 4.756489 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318866 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4683864944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4259296780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000034 -0.000002 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3660 3553. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000001557 0.000002114 0.000001223 2 9 0.000000653 0.000001501 0.000001298 3 9 -0.000001922 -0.000000770 -0.000000520 4 8 0.000000400 0.000000153 0.000000315 5 7 0.000001405 0.000001954 -0.000001645 6 7 0.000001349 -0.000002375 0.000000561 7 7 0.000000927 -0.000000217 -0.000002390 8 7 0.000001180 -0.000001429 0.000003541 9 7 -0.000000175 -0.000002386 -0.000002061 10 6 0.000003026 -0.000001427 0.000000296 11 6 0.000001691 -0.000001944 0.000001016 12 6 0.000000566 -0.000000313 -0.000000258 13 6 -0.000001744 0.000000289 -0.000000118 14 6 0.000000064 0.000002667 -0.000000732 15 6 -0.000002507 0.000000953 0.000000257 16 6 -0.000002071 0.000002123 0.000000653 17 6 0.000002627 0.000001233 -0.000000541 18 6 0.000000097 -0.000000314 0.000001024 19 6 -0.000000904 -0.000003080 -0.000002491 20 6 -0.000001006 0.000001037 -0.000002431 21 6 -0.000000021 -0.000001003 0.000000433 22 6 -0.000000052 -0.000000596 0.000000034 23 6 0.000001756 -0.000002009 0.000001234 24 6 -0.000000855 -0.000001964 -0.000002402 25 6 -0.000000490 -0.000000722 -0.000001438 26 6 -0.000002139 0.000000470 0.000001239 27 6 0.000000235 -0.000000097 -0.000001158 28 6 -0.000001006 -0.000000364 0.000000083 29 6 -0.000001336 0.000001303 0.000000434 30 6 0.000000089 0.000001085 -0.000000486 31 6 0.000000514 0.000000458 0.000001420 32 1 0.000003249 -0.000002543 -0.000000752 33 1 0.000002698 -0.000000168 0.000001155 34 1 0.000000516 -0.000000848 -0.000000225 35 1 -0.000000668 0.000002265 0.000001371 36 1 0.000000332 0.000001933 0.000000730 37 1 0.000001129 0.000000346 0.000000573 38 1 0.000000620 -0.000001142 -0.000000507 39 1 -0.000000516 -0.000002319 -0.000001977 40 1 -0.000000881 -0.000001152 -0.000000341 41 1 -0.000001207 -0.000000408 -0.000000779 42 1 -0.000001093 0.000000860 0.000000587 43 1 -0.000000154 0.000001851 0.000001201 44 1 0.000001754 0.000000451 0.000001342 45 1 0.000001104 0.000000116 -0.000000061 46 1 -0.000001850 0.000000925 0.000000171 47 1 -0.000002097 0.000002060 0.000000763 48 1 -0.000001731 0.000001445 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002714 RMS 0.000000566 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= 1.71D-10 DEPred=-9.58D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 0 Eigenvalues --- 0.00209 0.00365 0.00435 0.00556 0.00758 Eigenvalues --- 0.00844 0.00869 0.01218 0.01462 0.01623 Eigenvalues --- 0.01647 0.01708 0.01830 0.01934 0.01988 Eigenvalues --- 0.02060 0.02075 0.02100 0.02146 0.02164 Eigenvalues --- 0.02198 0.02207 0.02265 0.02295 0.02341 Eigenvalues --- 0.02373 0.02438 0.02627 0.02815 0.02879 Eigenvalues --- 0.02994 0.03511 0.03874 0.04373 0.04534 Eigenvalues --- 0.04751 0.05047 0.05328 0.05393 0.05590 Eigenvalues --- 0.05829 0.05892 0.06325 0.07165 0.07238 Eigenvalues --- 0.08012 0.08473 0.08782 0.08854 0.11217 Eigenvalues --- 0.12108 0.12917 0.13512 0.13966 0.14412 Eigenvalues --- 0.14556 0.15212 0.15309 0.15523 0.15734 Eigenvalues --- 0.15780 0.15895 0.16005 0.16421 0.17522 Eigenvalues --- 0.18253 0.18858 0.19846 0.20227 0.20617 Eigenvalues --- 0.21470 0.21590 0.21965 0.22263 0.22504 Eigenvalues --- 0.22705 0.22925 0.23198 0.23826 0.24314 Eigenvalues --- 0.24498 0.24763 0.26338 0.26861 0.27540 Eigenvalues --- 0.28330 0.28836 0.29643 0.30087 0.30731 Eigenvalues --- 0.31610 0.32696 0.33362 0.33848 0.34297 Eigenvalues --- 0.34387 0.34500 0.34710 0.35040 0.35203 Eigenvalues --- 0.35357 0.35373 0.35531 0.35600 0.35722 Eigenvalues --- 0.35803 0.35979 0.36281 0.36684 0.36884 Eigenvalues --- 0.37350 0.37556 0.38386 0.39356 0.40151 Eigenvalues --- 0.41297 0.41403 0.42778 0.43629 0.43887 Eigenvalues --- 0.45282 0.45867 0.46221 0.46304 0.47476 Eigenvalues --- 0.48052 0.49007 0.49435 0.50302 0.51797 Eigenvalues --- 0.52122 0.52628 0.53883 0.54861 0.60161 Eigenvalues --- 0.61150 0.65428 1.27701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-1.56343139D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.14548 0.29449 0.00891 0.46121 0.08991 Iteration 1 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 -0.00001 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 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0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 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0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.039491D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927895 6.677682 2 9 0 -2.006185 10.812515 2.835522 3 9 0 2.413178 9.468323 0.000851 4 8 0 1.073027 8.393389 4.472320 5 7 0 1.116866 11.170571 5.083989 6 7 0 2.152636 10.907531 5.912789 7 7 0 2.697561 12.553285 4.461011 8 7 0 -0.511493 7.358098 6.486378 9 7 0 3.790012 4.281201 11.977997 10 6 0 3.071316 11.761245 5.500746 11 6 0 1.461861 12.147069 4.227211 12 6 0 -0.104899 10.396316 5.145678 13 6 0 -0.064360 9.169083 4.193960 14 6 0 -1.365214 8.319715 4.372526 15 6 0 -1.374022 7.104575 3.433818 16 6 0 -1.499543 7.859483 5.800691 17 6 0 -2.209290 7.235582 8.040793 18 6 0 -0.891021 7.006882 7.765461 19 6 0 2.997888 4.743548 11.268001 20 6 0 0.109589 6.428523 8.681388 21 6 0 -0.108405 6.397940 10.064247 22 6 0 0.832847 5.842980 10.916276 23 6 0 2.017459 5.315502 10.389352 24 6 0 2.251147 5.348227 9.010226 25 6 0 1.300415 5.902019 8.167176 26 6 0 0.063026 9.652208 2.751845 27 6 0 1.188623 9.324935 1.997864 28 6 0 1.314192 9.798910 0.702246 29 6 0 0.354148 10.599529 0.106111 30 6 0 -0.774465 10.932156 0.846913 31 6 0 -0.898446 10.457616 2.141432 32 1 0 4.042950 11.818882 5.970685 33 1 0 0.791093 12.526702 3.469997 34 1 0 0.903503 7.945449 5.320818 35 1 0 -2.219677 8.957457 4.136198 36 1 0 -2.757836 7.021989 8.946005 37 1 0 -1.011529 6.825032 10.485980 38 1 0 0.658271 5.824789 11.985828 39 1 0 3.169746 4.939623 8.604968 40 1 0 1.475129 5.923618 7.098003 41 1 0 1.961690 8.704704 2.431010 42 1 0 0.486807 10.952851 -0.909174 43 1 0 -1.557592 11.555477 0.432307 44 1 0 -0.946563 11.045001 4.901386 45 1 0 -0.209767 10.061724 6.178063 46 1 0 -0.495110 6.482282 3.614984 47 1 0 -2.270854 6.503550 3.600144 48 1 0 -1.365172 7.427026 2.390259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728040 5.419685 0.000000 4 O 4.648880 4.244152 4.790149 0.000000 5 N 5.472201 3.864874 5.515104 2.844082 0.000000 6 N 5.994985 5.174398 6.090174 3.092154 1.352375 7 N 7.660889 5.272354 5.430552 4.465867 2.190570 8 N 2.553166 5.243649 7.420837 2.763867 4.376437 9 N 9.348777 12.642737 13.124555 8.979270 10.106259 10 C 7.270108 5.812445 5.994956 4.048861 2.083856 11 C 6.606901 3.968019 5.093409 3.781717 1.344112 12 C 4.096425 3.020750 5.802683 2.419223 1.447751 13 C 4.035564 2.883905 4.879540 1.404576 2.488654 14 C 2.848970 2.997878 5.891273 2.441395 3.846333 15 C 3.717699 3.808727 5.631647 2.954247 5.045781 16 C 1.733180 4.215366 7.178851 2.944103 4.280486 17 C 1.717968 6.319062 9.539026 4.984790 5.940551 18 C 2.539573 6.326984 8.790085 4.077335 5.343987 19 C 8.191498 11.531686 12.231682 7.950327 9.115199 20 C 3.986025 7.607235 9.481489 4.743961 6.036796 21 C 4.704243 8.680121 10.819315 6.053697 7.005873 22 C 6.078561 9.902271 11.609784 6.934468 7.904395 23 C 6.760533 10.171883 11.194796 6.736216 7.952344 24 C 6.292495 9.279563 9.908092 5.590489 7.113481 25 C 4.975473 7.967001 8.980291 4.462128 6.107157 26 C 5.265372 2.373804 3.622844 2.358975 2.975718 27 C 6.429429 3.622342 2.346947 2.646521 3.596622 28 C 7.599841 4.074698 1.344996 4.030770 4.595657 29 C 7.843846 3.614723 2.351662 4.944454 5.068245 30 C 6.924226 2.342225 3.608282 4.796055 4.646159 31 C 5.600338 1.354547 4.065421 3.685211 3.637091 32 H 8.071110 6.887238 6.619683 4.774886 3.125461 33 H 6.764383 3.341521 4.901002 4.262443 2.133118 34 H 4.125937 4.781532 5.735880 0.974340 3.240836 35 H 2.849038 2.275648 6.231005 3.357537 4.114450 36 H 2.453816 7.229873 10.617896 6.047322 6.865800 37 H 4.432299 8.684403 11.342554 6.555092 7.252260 38 H 6.777206 10.756618 12.648902 7.951260 8.742029 39 H 7.114944 9.724588 9.752556 5.779576 7.445557 40 H 4.914986 7.361359 7.988394 3.627074 5.631618 41 H 6.571577 4.511156 2.587011 2.248018 3.719211 42 H 8.878013 4.500828 2.596705 5.987903 6.030123 43 H 7.363707 2.555127 4.506594 5.765472 5.379501 44 H 4.130263 2.333376 6.147278 3.360638 2.075295 45 H 3.542412 3.868253 6.737204 2.708959 2.046092 46 H 4.208191 4.652077 5.516932 2.616564 5.170734 47 H 3.467182 4.384275 6.609459 3.938746 5.954789 48 H 4.613282 3.474290 4.914478 3.348679 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474938 6.433514 0.000000 9 N 9.131046 11.230578 7.624179 0.000000 10 C 1.320067 1.359437 5.761570 9.920804 0.000000 11 C 2.203360 1.321600 5.650859 11.285691 2.088324 12 C 2.438496 3.602091 3.345679 9.962206 3.475262 13 C 3.300249 4.376339 2.955465 9.966885 4.273109 14 C 4.630818 5.868311 2.474252 10.036391 5.727112 15 C 5.748486 6.879051 3.182194 10.375051 6.761493 16 C 4.758317 6.437561 1.302996 8.884965 6.017181 17 C 6.085887 8.072793 2.305154 7.760256 7.403936 18 C 5.283115 7.386466 1.379654 6.861987 6.590372 19 C 8.208985 10.364231 6.481939 1.159880 9.083759 20 C 5.648070 7.875397 2.463314 5.387406 6.879406 21 C 6.533248 8.783961 3.726329 4.831220 7.726655 22 C 7.240608 9.496094 4.871019 3.508736 8.328539 23 C 7.164404 9.380472 5.079468 2.595287 8.158228 24 C 6.364722 8.532731 4.247537 3.509176 7.356353 25 C 5.555510 7.741254 2.868493 4.831925 6.676561 26 C 3.991725 4.275309 4.420379 11.307520 4.588497 27 C 4.331347 4.332000 5.187061 11.480833 4.663724 28 C 5.392753 4.860926 6.538110 12.795209 5.473924 29 C 6.086619 5.317321 7.208608 13.880494 6.150990 30 C 5.850780 5.267326 6.681813 13.746661 6.093897 31 C 4.871823 4.764823 5.351196 12.525484 5.361292 32 H 2.099332 2.151403 6.395896 9.642012 1.080850 33 H 3.231524 2.148821 6.124521 12.221615 3.147901 34 H 3.268745 5.018970 1.925026 8.128756 4.392275 35 H 5.106485 6.100385 3.316503 10.930578 6.141484 36 H 6.957771 8.970605 3.347953 7.718757 8.264948 37 H 6.898755 9.103322 4.065834 5.634890 8.117165 38 H 8.059107 10.298263 5.827807 3.491494 9.117049 39 H 6.625576 8.681196 4.887633 3.492217 7.495358 40 H 5.167508 7.238823 2.525566 5.645401 6.259148 41 H 4.124524 4.412934 4.937205 10.679659 4.471800 42 H 7.022551 6.023928 8.283300 14.882918 6.958468 43 H 6.649911 5.944107 7.440706 14.656566 6.867184 44 H 3.262954 3.968437 4.036675 10.874859 4.124996 45 H 2.523234 4.196272 2.737826 9.113282 3.756678 46 H 5.645643 6.911293 3.002037 9.651270 6.644015 47 H 6.656623 7.875628 3.486538 10.576452 7.732685 48 H 6.074299 6.860929 4.184700 11.331234 6.938517 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553548 0.000000 14 C 4.760473 2.549202 1.563820 0.000000 15 C 5.839387 3.921313 2.560317 1.535518 0.000000 16 C 5.443266 2.968096 2.521187 1.506490 2.487515 17 C 7.221043 4.774976 4.810122 3.917141 4.683915 18 C 6.669091 4.355400 4.256065 3.668841 4.359583 19 C 10.331709 8.891789 8.888462 8.909164 9.276986 20 C 7.373608 5.318894 5.260982 4.931322 5.495010 21 C 8.342014 6.338718 6.491643 6.137465 6.787025 22 C 9.213077 7.410266 7.553640 7.333919 7.902473 23 C 9.216885 7.603630 7.587287 7.527946 7.942442 24 C 8.350117 6.780036 6.569393 6.589088 6.879167 25 C 7.385799 5.594914 5.321913 5.229742 5.568072 26 C 3.218349 2.512435 1.526215 2.538112 3.003436 27 C 3.606811 3.567882 2.533198 3.629266 3.682269 28 C 4.238046 4.702638 3.806463 4.778932 4.684807 29 C 4.539315 5.064510 4.351074 5.133815 5.125906 30 C 4.231263 4.383472 3.849078 4.427616 4.658532 31 C 3.574322 3.107888 2.562984 3.125103 3.624819 32 H 3.132000 4.461948 5.200786 6.636755 7.616033 33 H 1.080474 2.854690 3.539708 4.812791 5.838535 34 H 4.377367 2.655993 1.924538 2.487250 3.074892 35 H 4.871922 2.749846 2.166452 1.092095 2.154447 36 H 8.144894 5.732944 5.869135 4.953806 5.683834 37 H 8.579855 6.488056 6.780945 6.303451 7.067004 38 H 10.040573 8.262502 8.509976 8.263263 8.882846 39 H 8.604004 7.243306 6.914098 7.064308 7.216206 40 H 6.853682 5.129629 4.619149 4.608368 4.789423 41 H 3.914849 3.808118 2.725531 3.871174 3.833146 42 H 5.362774 6.109098 5.433930 6.185446 6.093725 43 H 4.885528 5.066541 4.698368 5.102205 5.371526 44 H 2.733052 1.090353 2.190389 2.807515 4.226515 45 H 3.308901 1.090306 2.180508 2.762176 4.198940 46 H 6.024480 4.220776 2.782023 2.169588 1.092042 47 H 6.795268 4.715258 3.510882 2.171454 1.092338 48 H 5.800458 4.242323 2.824927 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972901 4.411615 3.775451 2.453541 2.420886 23 C 6.316404 5.202677 4.266711 1.435408 2.792119 24 C 5.538520 4.939374 3.764810 2.453732 2.421043 25 C 4.155921 3.756647 2.486863 3.720025 1.399889 26 C 3.866645 6.243114 5.748417 10.258326 6.749355 27 C 4.882138 7.240732 6.554651 10.497522 7.363627 28 C 6.137803 8.534627 7.908691 11.833287 8.745129 29 C 6.585762 8.991471 8.551210 12.879039 9.538998 30 C 5.874264 8.214335 7.955354 12.693643 9.079827 31 C 4.527889 6.848523 6.598281 11.451036 7.747305 32 H 6.813587 8.023870 7.121841 8.900228 7.202445 33 H 5.697551 7.608576 7.193673 11.236382 8.050518 34 H 2.451999 4.194241 3.174508 7.071605 3.771577 35 H 2.120065 4.267414 4.329159 9.789924 5.699100 36 H 3.489656 1.079784 2.208826 6.611453 2.940127 37 H 4.822881 2.753565 2.729252 4.584709 2.161175 38 H 6.859451 5.077061 4.648564 2.675475 3.403656 39 H 6.179952 5.875692 4.633375 2.675766 3.404002 40 H 3.778791 4.023064 2.686564 4.593499 2.150985 41 H 4.904006 7.143183 6.283066 9.739449 6.904962 42 H 7.650934 10.059272 9.629038 13.897646 10.610877 43 H 6.517921 8.773555 8.655009 13.585545 9.854567 44 H 3.355899 5.095295 4.951001 9.787787 6.059351 45 H 2.579883 3.931277 3.509415 8.029913 4.423660 46 H 2.771801 4.805586 4.202191 8.590279 5.102646 47 H 2.697383 4.501002 4.416689 9.468541 5.611699 48 H 3.440366 5.716443 5.412406 10.249470 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414455 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042167 8.997685 7.904395 6.702302 27 C 8.678485 9.580640 9.337001 8.131198 7.056150 28 C 10.061682 10.963918 10.697456 9.471484 8.420875 29 C 10.818123 11.820051 11.680436 10.509903 9.377782 30 C 10.293784 11.396282 11.419272 10.342837 9.121056 31 C 8.937344 10.064300 10.147513 9.121739 7.867530 32 H 7.961006 8.394941 8.119186 7.370125 6.881521 33 H 9.047373 10.006046 10.068905 9.184574 8.136911 34 H 5.091057 5.977836 5.817865 4.708868 3.526315 35 H 6.793406 8.061472 8.385648 7.534651 6.162429 36 H 2.942683 4.262046 5.272456 5.281621 4.281391 37 H 1.084389 2.133378 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873301 3.408710 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238493 9.025713 8.650145 7.391604 6.418405 42 H 11.896111 12.886885 12.719249 11.529059 10.418877 43 H 11.021552 12.176225 12.282550 11.252429 9.997900 44 H 6.996629 8.149002 8.469378 7.717587 6.493424 45 H 5.341911 6.429270 6.724739 6.024475 4.851841 46 H 6.461396 7.448560 7.318909 6.159273 4.927785 47 H 6.817034 7.974654 8.117538 7.145086 5.828686 48 H 7.844015 8.946143 8.937909 7.824522 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558345 5.490925 6.267604 7.034722 7.088498 33 H 3.050990 3.546338 3.921087 3.901365 3.445884 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758594 4.040299 4.998830 5.055945 4.099691 36 H 7.296775 8.315934 9.604805 10.031299 9.209694 37 H 8.304483 9.118020 10.486867 11.128953 10.480281 38 H 10.013486 10.596779 11.980948 12.806964 12.337478 39 H 8.131372 8.173715 9.460907 10.592105 10.566677 40 H 5.897924 6.136975 7.479940 8.485712 8.319992 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993505 4.929152 4.988483 4.059693 45 H 3.461371 4.469050 5.690000 6.121751 5.431178 46 H 3.332410 3.678411 4.770497 5.475870 5.248012 47 H 4.010069 4.742941 5.666548 5.989653 5.425128 48 H 2.668694 3.205917 3.956541 4.270617 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397938 0.000000 33 H 2.983412 4.162814 0.000000 34 H 4.434692 5.028114 4.942272 0.000000 35 H 2.824042 7.125559 4.716786 3.490235 0.000000 36 H 7.846213 8.838178 8.537179 5.234516 5.212475 37 H 9.101644 8.418680 9.218596 5.621528 6.806364 38 H 10.990841 9.141507 10.837558 6.998550 8.928207 39 H 9.422087 7.417960 9.465182 4.995647 8.072098 40 H 7.124506 6.528300 7.565121 2.751899 5.623883 41 H 3.367036 5.153548 4.130068 3.169735 4.522762 42 H 3.386796 7.792857 4.663340 6.930433 6.063203 43 H 2.135623 7.880932 3.960702 6.556435 4.572404 44 H 2.822177 5.161156 2.695137 3.633991 2.562063 45 H 4.114049 4.606105 3.796243 2.540247 3.070563 46 H 4.258792 7.390711 6.181452 2.647045 3.061419 47 H 4.432378 8.586986 6.758019 3.887973 2.512296 48 H 3.076397 7.832984 5.641100 3.742169 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726902 2.457287 0.000000 39 H 6.291962 4.957422 4.303632 0.000000 40 H 4.747580 4.298186 4.956597 2.472027 0.000000 41 H 8.218918 8.789525 10.064163 7.331643 5.454541 42 H 11.095221 12.212020 13.878311 11.570478 9.507095 43 H 9.719885 11.124372 13.085668 11.528644 9.238330 44 H 5.985338 7.000003 8.945134 8.242339 6.076042 45 H 4.836750 5.447673 7.241218 6.599007 4.561698 46 H 5.816442 6.898895 8.475471 6.380509 4.040466 47 H 5.392973 7.007423 8.908433 7.556074 5.157880 48 H 6.714266 8.125771 9.936621 8.085497 5.700035 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476347 5.985453 4.539451 0.000000 45 H 4.538407 7.176925 6.087828 1.771894 0.000000 46 H 3.518070 6.435694 6.082402 4.762041 4.411711 47 H 4.911860 6.909046 6.005489 4.906297 4.853282 48 H 3.564005 5.171801 4.573260 4.423882 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666742285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242174995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3663 3513. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 0.000001902 0.000001137 2 9 0.000000261 0.000001966 0.000001340 3 9 -0.000001644 -0.000000596 -0.000000725 4 8 -0.000000554 -0.000000419 -0.000000268 5 7 0.000001585 -0.000000815 0.000000233 6 7 0.000001908 -0.000001238 -0.000000556 7 7 0.000002168 -0.000001321 -0.000000380 8 7 -0.000000637 0.000000713 -0.000000541 9 7 0.000000016 -0.000003308 -0.000001846 10 6 0.000001810 -0.000001935 -0.000000679 11 6 0.000001891 -0.000000212 0.000000045 12 6 0.000000885 0.000000397 0.000000522 13 6 -0.000000036 0.000000330 0.000000265 14 6 -0.000000608 0.000001278 0.000000858 15 6 -0.000001695 0.000001436 0.000000534 16 6 -0.000000163 0.000000954 0.000000597 17 6 -0.000000209 0.000001326 0.000001051 18 6 0.000000076 0.000000512 0.000000531 19 6 -0.000000494 -0.000002122 -0.000002065 20 6 0.000000130 -0.000000445 0.000000139 21 6 0.000000592 -0.000000263 -0.000000168 22 6 0.000001045 -0.000001244 -0.000000708 23 6 -0.000000236 -0.000001672 -0.000000920 24 6 -0.000000650 -0.000001799 -0.000000798 25 6 -0.000000618 -0.000001072 -0.000000665 26 6 -0.000000237 0.000000554 0.000000144 27 6 -0.000001046 -0.000000099 -0.000000170 28 6 -0.000001237 0.000000090 -0.000000311 29 6 -0.000000696 0.000000638 0.000000249 30 6 -0.000000263 0.000001369 0.000000773 31 6 0.000000005 0.000001145 0.000000657 32 1 0.000002325 -0.000002498 -0.000001155 33 1 0.000001731 -0.000000031 0.000000288 34 1 -0.000000411 -0.000000295 -0.000000315 35 1 -0.000000186 0.000001805 0.000001065 36 1 0.000000532 0.000001533 0.000001070 37 1 0.000000952 0.000000277 0.000000263 38 1 0.000000983 -0.000001025 -0.000000588 39 1 -0.000001127 -0.000002259 -0.000001588 40 1 -0.000001042 -0.000000944 -0.000000887 41 1 -0.000001126 -0.000000698 -0.000000643 42 1 -0.000001015 0.000000768 0.000000319 43 1 -0.000000085 0.000001962 0.000001171 44 1 0.000001410 0.000000911 0.000000843 45 1 0.000001363 0.000000303 0.000000459 46 1 -0.000002027 0.000000771 0.000000048 47 1 -0.000002015 0.000001882 0.000000775 48 1 -0.000001979 0.000001489 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 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 0.000000631 RMS 0.000000145 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= -2.67D-10 DEPred=-2.04D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 -1 Eigenvalues --- 0.00000 0.00000 0.00048 0.00158 0.00395 Eigenvalues --- 0.00633 0.00676 0.00803 0.00953 0.01105 Eigenvalues --- 0.01532 0.01570 0.01717 0.01738 0.01794 Eigenvalues --- 0.01863 0.01932 0.02007 0.02046 0.02087 Eigenvalues --- 0.02165 0.02187 0.02207 0.02229 0.02297 Eigenvalues --- 0.02342 0.02408 0.02465 0.02663 0.02767 Eigenvalues --- 0.02990 0.03143 0.03412 0.03829 0.04136 Eigenvalues --- 0.04375 0.04658 0.04819 0.05253 0.05391 Eigenvalues --- 0.05481 0.05602 0.05953 0.06125 0.06485 Eigenvalues --- 0.07460 0.07594 0.08598 0.08822 0.09006 Eigenvalues --- 0.10705 0.12311 0.12780 0.13273 0.13612 Eigenvalues --- 0.14219 0.14734 0.15135 0.15219 0.15476 Eigenvalues --- 0.15649 0.15778 0.15968 0.16006 0.16166 Eigenvalues --- 0.16794 0.18105 0.18747 0.18986 0.20031 Eigenvalues --- 0.20842 0.21249 0.21665 0.21823 0.22104 Eigenvalues --- 0.22234 0.22719 0.22997 0.23244 0.24137 Eigenvalues --- 0.24618 0.24686 0.25014 0.25644 0.26821 Eigenvalues --- 0.27687 0.28073 0.28368 0.28737 0.29652 Eigenvalues --- 0.30538 0.31696 0.32409 0.33377 0.33657 Eigenvalues --- 0.34328 0.34396 0.34624 0.34839 0.35066 Eigenvalues --- 0.35201 0.35356 0.35436 0.35533 0.35606 Eigenvalues --- 0.35750 0.35991 0.36114 0.36211 0.36682 Eigenvalues --- 0.36851 0.37177 0.37866 0.39192 0.39764 Eigenvalues --- 0.41308 0.42275 0.42670 0.43332 0.43679 Eigenvalues --- 0.44934 0.45180 0.45948 0.46773 0.47498 Eigenvalues --- 0.47732 0.48346 0.49306 0.50480 0.52312 Eigenvalues --- 0.52532 0.53745 0.54958 0.55600 0.59371 Eigenvalues --- 0.62448 0.67699 1.27596 Eigenvalue 1 is 2.83D-13 Eigenvector: D73 D74 D61 D60 D55 1 0.26454 0.25792 -0.24221 -0.23478 -0.23369 D58 D75 D54 D62 D76 1 -0.22767 0.22707 -0.22626 -0.22377 0.22045 Eigenvalue 2 is 8.57D-07 Eigenvector: D75 D76 D42 D43 D44 1 -0.28072 -0.26555 -0.21099 -0.19375 -0.18965 D73 D39 D74 D45 D31 1 -0.17610 -0.16637 -0.16093 -0.15788 0.15093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-1.34979301D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17754 0.02698 0.33069 0.00745 0.45734 Iteration 1 RMS(Cart)= 0.00018238 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 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27522 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54168 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00002 0.00002 1.84125 R7 2.55562 0.00000 0.00000 0.00001 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19186 0.00000 0.00000 0.00001 0.00001 2.19187 R16 2.04251 0.00000 0.00000 0.00001 0.00001 2.04252 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06045 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00001 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00002 0.00001 2.84687 R25 2.06376 0.00000 0.00000 -0.00002 -0.00002 2.06374 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78670 R32 2.71253 0.00000 0.00000 0.00004 0.00004 2.71257 R33 2.64613 0.00000 0.00000 -0.00002 -0.00002 2.64611 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04920 0.00000 0.00000 -0.00001 -0.00001 2.04919 R37 2.64507 0.00000 0.00000 0.00002 0.00002 2.64509 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00003 0.00002 2.64407 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00002 0.00002 1.56338 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00002 0.00001 2.11323 A5 2.25531 0.00000 0.00000 -0.00001 -0.00001 2.25530 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78575 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00000 -0.00002 -0.00002 2.00884 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00002 0.00002 2.15153 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95448 0.00000 0.00000 0.00001 0.00000 1.95449 A16 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90043 A17 1.86046 0.00000 0.00000 0.00001 0.00001 1.86048 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89703 0.00000 0.00000 -0.00002 -0.00002 1.89701 A21 1.91345 0.00000 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0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 -0.00005 -0.00005 -0.02208 D106 3.10882 0.00000 0.00000 -0.00006 -0.00006 3.10877 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 0.00000 -3.14040 D114 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00067 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 -0.00002 -0.00002 3.14025 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D118 3.14115 0.00000 0.00000 -0.00002 -0.00002 3.14114 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00873 D124 -3.13979 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000827 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-1.191204D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992925 7.927900 6.677765 2 9 0 -2.006198 10.812376 2.835361 3 9 0 2.413479 9.468347 0.001097 4 8 0 1.073009 8.393407 4.472412 5 7 0 1.116754 11.170683 5.083963 6 7 0 2.152566 10.907701 5.912733 7 7 0 2.697390 12.553419 4.460891 8 7 0 -0.511542 7.358095 6.486432 9 7 0 3.790127 4.281225 11.977942 10 6 0 3.071214 11.761428 5.500644 11 6 0 1.461700 12.147156 4.227138 12 6 0 -0.104977 10.396373 5.145676 13 6 0 -0.064375 9.169092 4.194009 14 6 0 -1.365253 8.319751 4.372585 15 6 0 -1.374138 7.104629 3.433853 16 6 0 -1.499588 7.859497 5.800749 17 6 0 -2.209328 7.235525 8.040859 18 6 0 -0.891061 7.006846 7.765515 19 6 0 2.998015 4.743516 11.267886 20 6 0 0.109566 6.428453 8.681392 21 6 0 -0.108276 6.398045 10.064268 22 6 0 0.833020 5.843086 10.916259 23 6 0 2.017521 5.315422 10.389247 24 6 0 2.251046 5.347941 9.010076 25 6 0 1.300266 5.901750 8.167087 26 6 0 0.063071 9.652167 2.751880 27 6 0 1.188743 9.324940 1.997997 28 6 0 1.314412 9.798905 0.702389 29 6 0 0.354384 10.599480 0.106162 30 6 0 -0.774309 10.932066 0.846863 31 6 0 -0.898384 10.457522 2.141374 32 1 0 4.042868 11.819089 5.970547 33 1 0 0.790880 12.526771 3.469970 34 1 0 0.903442 7.945439 5.320897 35 1 0 -2.219691 8.957512 4.136278 36 1 0 -2.757883 7.021892 8.946057 37 1 0 -1.011305 6.825273 10.486048 38 1 0 0.658583 5.825058 11.985836 39 1 0 3.169549 4.939186 8.604749 40 1 0 1.474842 5.923196 7.097889 41 1 0 1.961803 8.704749 2.431214 42 1 0 0.487124 10.952820 -0.909108 43 1 0 -1.557419 11.555364 0.432193 44 1 0 -0.946654 11.045012 4.901341 45 1 0 -0.209864 10.061842 6.178072 46 1 0 -0.495292 6.482233 3.615021 47 1 0 -2.271040 6.503703 3.600138 48 1 0 -1.365232 7.427126 2.390313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904886 0.000000 3 F 8.728120 5.419687 0.000000 4 O 4.648882 4.244157 4.790095 0.000000 5 N 5.472231 3.864897 5.514977 2.844147 0.000000 6 N 5.995045 5.174421 6.089931 3.092190 1.352378 7 N 7.660917 5.272316 5.430289 4.465921 2.190568 8 N 2.553145 5.243699 7.420814 2.763865 4.376539 9 N 9.348792 12.642789 13.124260 8.979185 10.106359 10 C 7.270168 5.812448 5.994652 4.048907 2.083871 11 C 6.606920 3.967997 5.093263 3.781782 1.344112 12 C 4.096450 3.020804 5.802632 2.419257 1.447754 13 C 4.035593 2.883919 4.879531 1.404578 2.488665 14 C 2.848985 2.997841 5.891349 2.441417 3.846327 15 C 3.717689 3.808555 5.631787 2.954333 5.045810 16 C 1.733174 4.215410 7.178889 2.944112 4.280535 17 C 1.717974 6.319204 9.539057 4.984801 5.940667 18 C 2.539562 6.327086 8.790060 4.077333 5.344116 19 C 8.191513 11.531726 12.231363 7.950209 9.115290 20 C 3.986014 7.607320 9.481376 4.743920 6.036942 21 C 4.704260 8.680180 10.819122 6.053574 7.005869 22 C 6.078580 9.902319 11.609527 6.934327 7.904395 23 C 6.760526 10.171923 11.194517 6.736099 7.952452 24 C 6.292463 9.279617 9.907867 5.590440 7.113740 25 C 4.975425 7.967074 8.980159 4.462133 6.107453 26 C 5.265433 2.373801 3.622846 2.358958 2.975694 27 C 6.429487 3.622333 2.346945 2.646484 3.596545 28 C 7.599930 4.074696 1.345000 4.030729 4.595546 29 C 7.843965 3.614720 2.351675 4.944423 5.068134 30 C 6.924355 2.342221 3.608293 4.796037 4.646081 31 C 5.600440 1.354544 4.065426 3.685200 3.637061 32 H 8.071176 6.887239 6.619307 4.774910 3.125476 33 H 6.764374 3.341485 4.901006 4.262533 2.133107 34 H 4.125903 4.781551 5.735829 0.974349 3.240963 35 H 2.849061 2.275629 6.231126 3.357541 4.114377 36 H 2.453822 7.230035 10.617930 6.047337 6.865934 37 H 4.432339 8.684459 11.342362 6.554940 7.252155 38 H 6.777247 10.756654 12.648604 7.951082 8.741938 39 H 7.114897 9.724637 9.752321 5.779562 7.445902 40 H 4.914905 7.361445 7.988341 3.627195 5.632073 41 H 6.571607 4.511149 2.586998 2.247972 3.719142 42 H 8.878149 4.500825 2.596724 5.987872 6.029992 43 H 7.363854 2.555122 4.506608 5.765457 5.379419 44 H 4.130290 2.333459 6.147256 3.360659 2.075282 45 H 3.542433 3.868312 6.737149 2.709006 2.046098 46 H 4.208150 4.651973 5.517089 2.616730 5.170884 47 H 3.467166 4.384027 6.609609 3.938846 5.954795 48 H 4.613285 3.474021 4.914630 3.348709 5.237387 6 7 8 9 10 6 N 0.000000 7 N 2.261210 0.000000 8 N 4.475076 6.433619 0.000000 9 N 9.131185 11.230732 7.624183 0.000000 10 C 1.320069 1.359442 5.761707 9.920971 0.000000 11 C 2.203356 1.321597 5.650947 11.285806 2.088334 12 C 2.438511 3.602088 3.345752 9.962265 3.475280 13 C 3.300243 4.376328 2.955482 9.966847 4.273105 14 C 4.630831 5.868289 2.474258 10.036389 5.727120 15 C 5.748551 6.879060 3.182224 10.375100 6.761550 16 C 4.758394 6.437604 1.302997 8.884978 6.017255 17 C 6.086043 8.072921 2.305156 7.760281 7.404095 18 C 5.283288 7.386609 1.379661 6.862002 6.590547 19 C 8.209118 10.364369 6.481922 1.159885 9.083916 20 C 5.648272 7.875575 2.463302 5.387426 6.879618 21 C 6.533272 8.783976 3.726289 4.831213 7.726688 22 C 7.240635 9.496116 4.870982 3.508712 8.328575 23 C 7.164565 9.380630 5.079432 2.595313 8.158412 24 C 6.365073 8.533066 4.247515 3.509257 7.356738 25 C 5.555904 7.741612 2.868482 4.831990 6.676976 26 C 3.991660 4.275234 4.420387 11.307440 4.588422 27 C 4.331194 4.331852 5.187051 11.480660 4.663551 28 C 5.392552 4.860691 6.538105 12.795001 5.473674 29 C 6.086438 5.317069 7.208623 13.880340 6.150750 30 C 5.850660 5.267131 6.681844 13.746587 6.093731 31 C 4.871767 4.764718 5.351226 12.525448 5.361210 32 H 2.099336 2.151422 6.396034 9.642202 1.080853 33 H 3.231513 2.148817 6.124587 12.221707 3.147906 34 H 3.268880 5.019098 1.925000 8.128694 4.392416 35 H 5.106434 6.100296 3.316494 10.930566 6.141427 36 H 6.957951 8.970759 3.347960 7.718809 8.265135 37 H 6.898660 9.103219 4.065784 5.634863 8.117071 38 H 8.059021 10.298173 5.827764 3.491425 9.116962 39 H 6.626037 8.681650 4.887619 3.492343 7.495874 40 H 5.168093 7.239354 2.525576 5.645488 6.259756 41 H 4.124362 4.412816 4.937176 10.679436 4.471631 42 H 7.022340 6.023627 8.283320 14.882744 6.958182 43 H 6.649796 5.943898 7.440748 14.656523 6.867016 44 H 3.262964 3.968418 4.036731 10.874934 4.125007 45 H 2.523283 4.196283 2.737945 9.113395 3.756724 46 H 5.645830 6.911441 3.002066 9.651306 6.644204 47 H 6.656695 7.875612 3.486619 10.576614 7.732741 48 H 6.074269 6.860836 4.184703 11.331242 6.938471 11 12 13 14 15 11 C 0.000000 12 C 2.522584 0.000000 13 C 3.346472 1.553556 0.000000 14 C 4.760447 2.549181 1.563826 0.000000 15 C 5.839381 3.921312 2.560336 1.535519 0.000000 16 C 5.443299 2.968130 2.521208 1.506497 2.487521 17 C 7.221152 4.775075 4.810173 3.917173 4.683927 18 C 6.669211 4.355499 4.256098 3.668862 4.359612 19 C 10.331809 8.891839 8.888402 8.909138 9.276995 20 C 7.373752 5.318995 5.260985 4.931320 5.495020 21 C 8.342014 6.338705 6.491577 6.137442 6.787051 22 C 9.213082 7.410256 7.553561 7.333890 7.902495 23 C 9.217001 7.603689 7.587228 7.527906 7.942424 24 C 8.350382 6.780198 6.569388 6.589051 6.879111 25 C 7.386093 5.595111 5.321947 5.229720 5.568021 26 C 3.218311 2.512437 1.526217 2.538134 3.003432 27 C 3.606727 3.567851 2.533192 3.629321 3.682367 28 C 4.237905 4.702598 3.806459 4.779000 4.684904 29 C 4.539151 5.064480 4.351076 5.133876 5.125944 30 C 4.231127 4.383464 3.849086 4.427654 4.658496 31 C 3.574252 3.107903 2.562993 3.125113 3.624740 32 H 3.132017 4.461967 5.200771 6.636763 7.616095 33 H 1.080468 2.854671 3.539732 4.812758 5.838513 34 H 4.377487 2.656066 1.924545 2.487244 3.074942 35 H 4.871830 2.749768 2.166446 1.092083 2.154423 36 H 8.145024 5.733056 5.869192 4.953837 5.683835 37 H 8.579753 6.487971 6.780850 6.303426 7.067046 38 H 10.040484 8.262429 8.509865 8.263231 8.882886 39 H 8.604363 7.243521 6.914116 7.064267 7.216120 40 H 6.854128 5.129939 4.619258 4.608351 4.789324 41 H 3.914795 3.808080 2.725520 3.871234 3.833298 42 H 5.362580 6.109061 5.433934 6.185518 6.093783 43 H 4.885377 5.066534 4.698375 5.102235 5.371461 44 H 2.733028 1.090346 2.190391 2.807464 4.226451 45 H 3.308898 1.090300 2.180522 2.762171 4.198974 46 H 6.024605 4.220869 2.782108 2.169610 1.092048 47 H 6.795222 4.715230 3.510890 2.171441 1.092335 48 H 5.800358 4.242250 2.824887 2.173978 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.431289 0.000000 18 C 2.226572 1.365993 0.000000 19 C 7.734815 6.613640 5.702121 0.000000 20 C 3.596577 2.537501 1.474660 4.227541 0.000000 21 C 4.716904 3.034794 2.503529 3.719571 1.400259 22 C 5.972890 4.411654 3.775444 2.453549 2.420882 23 C 6.316382 5.202689 4.266700 1.435428 2.792114 24 C 5.538496 4.939361 3.764802 2.453772 2.421049 25 C 4.155901 3.756612 2.486847 3.720055 1.399890 26 C 3.866674 6.243177 5.748445 10.258221 6.749341 27 C 4.882169 7.240768 6.554647 10.497321 7.363561 28 C 6.137848 8.534682 7.908695 11.833055 8.745061 29 C 6.585821 8.991564 8.551248 12.878866 9.538971 30 C 5.874325 8.214455 7.955420 12.693553 9.079845 31 C 4.527936 6.848632 6.598346 11.450983 7.747335 32 H 6.813663 8.024039 7.122024 8.900407 7.202673 33 H 5.697563 7.608651 7.193761 11.236459 8.050627 34 H 2.451978 4.194223 3.174485 7.071508 3.771526 35 H 2.120059 4.267447 4.329171 9.789896 5.699091 36 H 3.489678 1.079785 2.208830 6.611524 2.940150 37 H 4.822869 2.753637 2.729236 4.584717 2.161158 38 H 6.859442 5.077122 4.648562 2.675468 3.403653 39 H 6.179925 5.875666 4.633366 2.675819 3.404010 40 H 3.778765 4.022997 2.686544 4.593536 2.150987 41 H 4.904023 7.143183 6.283030 9.739192 6.904855 42 H 7.651004 10.059376 9.629080 13.897453 10.610850 43 H 6.517988 8.773699 8.655094 13.585488 9.854610 44 H 3.355917 5.095401 4.951097 9.787858 6.059456 45 H 2.579938 3.931399 3.509559 8.030024 4.423818 46 H 2.771800 4.805560 4.202196 8.590266 5.102633 47 H 2.697407 4.501041 4.416770 9.468662 5.611781 48 H 3.440359 5.716457 5.412418 10.249438 6.538352 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407632 1.399719 0.000000 24 C 2.789343 2.426829 1.399180 0.000000 25 C 2.414455 2.789212 2.407536 1.386116 0.000000 26 C 8.005603 9.042068 8.997588 7.904341 6.702294 27 C 8.678346 9.580461 9.336818 8.131067 7.056085 28 C 10.061544 10.963730 10.697252 9.471326 8.420792 29 C 10.818040 11.819923 11.680288 10.509789 9.377733 30 C 10.293760 11.396225 11.419197 10.342787 9.121053 31 C 8.937330 10.064263 10.147467 9.121721 7.867550 32 H 7.961046 8.394986 8.119397 7.370556 6.881973 33 H 9.047350 10.006030 10.068992 9.184795 8.137155 34 H 5.090930 5.977702 5.817759 4.708829 3.526320 35 H 6.793380 8.061442 8.385607 7.534613 6.162403 36 H 2.942788 4.262143 5.272506 5.281627 4.281365 37 H 1.084382 2.133379 3.385677 3.873492 3.402034 38 H 2.146814 1.083858 2.157669 3.408625 3.873045 39 H 3.873318 3.408735 2.157117 1.083982 2.147626 40 H 3.395754 3.872764 3.390712 2.142398 1.083569 41 H 8.238302 9.025478 8.649909 7.391430 6.418308 42 H 11.896027 12.886750 12.719088 11.528933 10.418821 43 H 11.021561 12.176204 12.282507 11.252403 9.997915 44 H 6.996642 8.149019 8.469453 7.717746 6.493604 45 H 5.341933 6.429302 6.724860 6.024714 4.852117 46 H 6.461397 7.448557 7.318867 6.159189 4.927707 47 H 6.817161 7.974787 8.117621 7.145101 5.828687 48 H 7.844012 8.946130 8.937855 7.824431 6.542382 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405785 1.385293 0.000000 29 C 2.825259 2.428919 1.384941 0.000000 30 C 2.443038 2.785953 2.380689 1.390395 0.000000 31 C 1.394887 2.378949 2.720464 2.394090 1.384321 32 H 5.558251 5.490716 6.267305 7.034442 7.088310 33 H 3.051018 3.546367 3.921077 3.901305 3.445807 34 H 3.196716 3.609167 4.993481 5.876978 5.634870 35 H 2.758642 4.040380 4.998942 5.056061 4.099785 36 H 7.296846 8.315974 9.604866 10.031405 9.209830 37 H 8.304395 9.117871 10.486727 11.128872 10.480258 38 H 10.013358 10.596564 11.980724 12.806807 12.337399 39 H 8.131327 8.173592 9.460745 10.591982 10.566618 40 H 5.897975 6.136987 7.479925 8.485712 8.320022 41 H 2.146069 1.081636 2.145956 3.402892 3.867481 42 H 3.908242 3.404926 2.147754 1.083163 2.162193 43 H 3.410146 3.868842 3.377213 2.162175 1.083381 44 H 2.753134 3.993492 4.929139 4.988481 4.059711 45 H 3.461375 4.469021 5.689961 6.121725 5.431176 46 H 3.332456 3.678549 4.770615 5.475926 5.248005 47 H 4.010042 4.743030 5.666637 5.989667 5.425046 48 H 2.668629 3.205994 3.956629 4.270627 3.875052 31 32 33 34 35 31 C 0.000000 32 H 6.397844 0.000000 33 H 2.983382 4.162827 0.000000 34 H 4.434694 5.028240 4.942389 0.000000 35 H 2.824097 7.125504 4.716685 3.490212 0.000000 36 H 7.846337 8.838380 8.537268 5.234503 5.212509 37 H 9.101625 8.418587 9.218477 5.621371 6.806337 38 H 10.990782 9.141416 10.837455 6.998384 8.928174 39 H 9.422066 7.418542 9.465489 4.995646 8.072056 40 H 7.124560 6.528951 7.565501 2.752029 5.623859 41 H 3.367030 5.153331 4.130125 3.169692 4.522834 42 H 3.386797 7.792522 4.663251 6.930413 6.063334 43 H 2.135622 7.880744 3.960584 6.556434 4.572492 44 H 2.822214 5.161175 2.695080 3.634039 2.561953 45 H 4.114067 4.606160 3.796206 2.540347 3.070484 46 H 4.258761 7.390901 6.181563 2.647157 3.061416 47 H 4.432252 8.587060 6.757932 3.888053 2.512222 48 H 3.076234 7.832940 5.640997 3.742172 2.473979 36 37 38 39 40 36 H 0.000000 37 H 2.336829 0.000000 38 H 4.727040 2.457299 0.000000 39 H 6.291947 4.957434 4.303657 0.000000 40 H 4.747507 4.298174 4.956605 2.472030 0.000000 41 H 8.218919 8.789321 10.063886 7.331484 5.454541 42 H 11.095339 12.211942 13.878145 11.570336 9.507087 43 H 9.720049 11.124388 13.085631 11.528604 9.238367 44 H 5.985464 6.999952 8.945098 8.242540 6.076304 45 H 4.836883 5.447600 7.241178 6.599303 4.562093 46 H 5.816398 6.898910 8.475485 6.380395 4.040337 47 H 5.392994 7.007575 8.908601 7.556048 5.157798 48 H 6.714273 8.125787 9.936624 8.085375 5.699920 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950456 2.518393 0.000000 44 H 4.476325 5.985444 4.539469 0.000000 45 H 4.538368 7.176890 6.087827 1.771870 0.000000 46 H 3.518280 6.435762 6.082365 4.762069 4.411836 47 H 4.912021 6.909082 6.005364 4.906181 4.853302 48 H 3.564148 5.171839 4.573130 4.423750 4.756439 46 47 48 46 H 0.000000 47 H 1.775940 0.000000 48 H 1.774691 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318786 0.0729701 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4624422580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4199854873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000302 0.000002 -0.000015 Rot= 1.000000 -0.000001 0.000004 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1331 711. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 6 cycles NFock= 6 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 -0.000007535 0.000001477 0.000001270 2 9 -0.000001162 0.000003142 0.000003101 3 9 -0.000005141 0.000001324 0.000000630 4 8 -0.000006951 -0.000002749 0.000010644 5 7 0.000007321 -0.000002159 0.000001212 6 7 0.000000807 -0.000004320 0.000002457 7 7 0.000008543 0.000000917 -0.000000150 8 7 0.000002143 -0.000000871 0.000001052 9 7 -0.000007378 0.000002170 -0.000012638 10 6 -0.000006751 -0.000004195 -0.000005605 11 6 0.000001740 0.000000601 0.000006845 12 6 0.000009813 -0.000001324 -0.000002716 13 6 -0.000003941 -0.000000647 0.000000789 14 6 0.000007018 -0.000004958 0.000003822 15 6 0.000002099 0.000002649 0.000003408 16 6 0.000003952 0.000001565 0.000004760 17 6 -0.000001357 0.000005564 -0.000002453 18 6 0.000001068 0.000000262 -0.000009373 19 6 -0.000004188 -0.000003150 0.000000528 20 6 0.000003821 -0.000001832 -0.000005694 21 6 0.000004304 -0.000003976 0.000007490 22 6 0.000007759 -0.000002627 -0.000008026 23 6 0.000006177 -0.000003568 0.000000791 24 6 -0.000005737 0.000000924 0.000010116 25 6 0.000002992 -0.000004147 0.000000657 26 6 -0.000002898 0.000003203 0.000001506 27 6 0.000003108 -0.000003452 0.000001083 28 6 -0.000002651 0.000001418 -0.000005015 29 6 0.000002301 0.000001155 -0.000000348 30 6 0.000001723 -0.000000060 0.000001330 31 6 0.000000229 0.000001549 -0.000000092 32 1 -0.000000208 -0.000001008 -0.000002651 33 1 0.000000609 0.000000728 -0.000004754 34 1 0.000001234 0.000003327 -0.000005900 35 1 -0.000005968 0.000007132 -0.000000496 36 1 0.000001825 0.000002079 0.000000960 37 1 -0.000002865 0.000002896 0.000002163 38 1 0.000000378 -0.000001752 -0.000000693 39 1 -0.000001685 -0.000001989 -0.000000875 40 1 -0.000001268 0.000000234 -0.000000629 41 1 -0.000001543 -0.000000093 -0.000000721 42 1 -0.000001408 -0.000000415 0.000001300 43 1 -0.000000712 0.000001697 0.000000486 44 1 -0.000002698 0.000003359 -0.000002265 45 1 0.000002538 -0.000002990 0.000004478 46 1 -0.000004700 0.000003725 -0.000000070 47 1 -0.000002965 -0.000000679 0.000000698 48 1 -0.000001795 -0.000000134 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012638 RMS 0.000003864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014864 RMS 0.000002753 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= 4.29D-09 DEPred=-1.19D-10 R=-3.60D+01 Trust test=-3.60D+01 RLast= 6.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 1 Eigenvalues --- 0.00000 0.00000 0.00131 0.00185 0.00355 Eigenvalues --- 0.00487 0.00658 0.00753 0.00891 0.00903 Eigenvalues --- 0.01090 0.01604 0.01650 0.01719 0.01790 Eigenvalues --- 0.01830 0.01864 0.01963 0.02057 0.02072 Eigenvalues --- 0.02160 0.02166 0.02184 0.02212 0.02268 Eigenvalues --- 0.02351 0.02370 0.02422 0.02580 0.02658 Eigenvalues --- 0.02862 0.03035 0.03352 0.03793 0.03930 Eigenvalues --- 0.04473 0.04639 0.04729 0.04963 0.05078 Eigenvalues --- 0.05396 0.05619 0.05649 0.05874 0.06554 Eigenvalues --- 0.06744 0.08094 0.08575 0.08705 0.09100 Eigenvalues --- 0.10797 0.12153 0.12623 0.12832 0.13716 Eigenvalues --- 0.13787 0.14335 0.14386 0.15121 0.15569 Eigenvalues --- 0.15607 0.15817 0.15864 0.16014 0.16299 Eigenvalues --- 0.16780 0.17908 0.18520 0.18856 0.19318 Eigenvalues --- 0.20254 0.20922 0.21425 0.21687 0.21907 Eigenvalues --- 0.22039 0.22436 0.22906 0.23267 0.23591 Eigenvalues --- 0.24327 0.24602 0.24910 0.25641 0.26395 Eigenvalues --- 0.26571 0.27624 0.27995 0.28473 0.29488 Eigenvalues --- 0.30345 0.31552 0.32138 0.33107 0.33239 Eigenvalues --- 0.34167 0.34312 0.34575 0.34982 0.34997 Eigenvalues --- 0.35074 0.35151 0.35439 0.35572 0.35603 Eigenvalues --- 0.35651 0.35743 0.35795 0.36144 0.36536 Eigenvalues --- 0.36752 0.37146 0.37973 0.38547 0.39446 Eigenvalues --- 0.40893 0.41306 0.42220 0.42386 0.42986 Eigenvalues --- 0.43900 0.44488 0.45372 0.46121 0.47378 Eigenvalues --- 0.47730 0.48240 0.48701 0.49943 0.50734 Eigenvalues --- 0.51310 0.52159 0.54018 0.54714 0.58811 Eigenvalues --- 0.60174 0.64422 1.27942 Eigenvalue 1 is 5.25D-12 Eigenvector: D62 D59 D60 D56 D61 1 0.22258 0.21371 0.21057 0.20732 0.20659 D57 D7 D58 D54 D5 1 0.20171 -0.19867 0.19773 0.19531 -0.19144 Eigenvalue 2 is 1.27D-06 Eigenvector: D5 D7 D6 D54 D57 1 -0.44059 -0.42019 -0.41283 -0.17137 -0.16388 D55 D58 D56 D60 D59 1 -0.16273 -0.15525 -0.15155 -0.15129 -0.14406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-3.23776453D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01182 0.37641 0.29620 0.32013 -0.00456 Iteration 1 RMS(Cart)= 0.00019070 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 3.27522 0.00000 0.00001 0.00001 0.00002 3.27524 R2 3.24650 0.00000 -0.00001 0.00001 0.00000 3.24650 R3 2.55972 0.00000 0.00001 0.00001 0.00002 2.55973 R4 2.54168 0.00000 -0.00001 0.00000 -0.00001 2.54168 R5 2.65427 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84125 -0.00001 -0.00002 0.00000 -0.00002 1.84123 R7 2.55562 0.00000 -0.00001 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 -0.00001 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 -0.00001 2.49456 R11 2.56897 0.00000 -0.00001 0.00002 0.00001 2.56898 R12 2.49746 0.00000 0.00001 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 -0.00001 2.46230 R14 2.60718 -0.00001 -0.00001 0.00002 0.00001 2.60719 R15 2.19187 -0.00001 -0.00001 0.00000 -0.00001 2.19186 R16 2.04252 0.00000 -0.00001 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 -0.00001 0.00000 2.04179 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93578 R19 2.06045 0.00001 0.00001 -0.00001 0.00001 2.06046 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95520 -0.00001 -0.00001 0.00000 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84687 -0.00001 -0.00001 0.00000 -0.00001 2.84686 R25 2.06374 0.00001 0.00002 -0.00001 0.00002 2.06375 R26 2.06367 0.00000 -0.00001 0.00001 0.00000 2.06367 R27 2.06421 0.00000 0.00001 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00001 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78670 0.00000 0.00001 0.00000 0.00002 2.78672 R32 2.71257 -0.00001 -0.00004 -0.00001 -0.00005 2.71252 R33 2.64611 0.00001 0.00002 0.00000 0.00002 2.64612 R34 2.64541 0.00000 0.00000 0.00001 0.00000 2.64541 R35 2.61842 0.00000 -0.00001 0.00001 0.00000 2.61841 R36 2.04919 0.00000 0.00001 0.00000 0.00001 2.04919 R37 2.64509 -0.00001 -0.00002 -0.00001 -0.00003 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64407 -0.00001 -0.00003 0.00001 -0.00002 2.64405 R40 2.61938 0.00000 0.00000 0.00000 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 -0.00001 0.00000 2.63595 R45 2.61782 0.00000 0.00001 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61599 0.00000 0.00000 0.00001 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56338 -0.00001 -0.00002 0.00000 -0.00002 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11323 0.00000 -0.00001 0.00000 -0.00002 2.11321 A5 2.25530 0.00000 0.00001 0.00000 0.00001 2.25531 A6 1.78845 -0.00001 -0.00001 0.00000 -0.00001 1.78844 A7 1.78575 0.00000 -0.00001 0.00000 -0.00001 1.78573 A8 1.95762 -0.00001 -0.00001 0.00001 -0.00001 1.95762 A9 2.00884 0.00001 0.00002 -0.00001 0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15153 -0.00001 -0.00002 0.00000 -0.00002 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00001 0.00001 2.14438 A14 2.20986 0.00000 -0.00001 -0.00001 -0.00002 2.20985 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90043 0.00000 0.00001 0.00001 0.00002 1.90045 A17 1.86048 0.00000 -0.00001 0.00001 0.00000 1.86047 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91789 0.00000 -0.00001 0.00001 -0.00001 1.91788 A20 1.89701 0.00000 0.00002 -0.00001 0.00001 1.89702 A21 1.91348 0.00000 -0.00003 0.00000 -0.00003 1.91345 A22 1.92948 0.00000 -0.00002 0.00001 -0.00001 1.92947 A23 1.86970 0.00001 0.00002 0.00000 0.00003 1.86972 A24 1.91491 0.00001 0.00004 -0.00001 0.00003 1.91493 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92759 0.00000 -0.00002 -0.00001 -0.00003 1.92756 A27 1.94421 0.00000 -0.00002 0.00000 -0.00001 1.94420 A28 1.92662 0.00000 -0.00001 0.00000 -0.00001 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90215 0.00000 0.00002 0.00001 0.00003 1.90218 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92297 0.00000 -0.00002 0.00000 -0.00003 1.92294 A34 1.92520 0.00000 0.00001 0.00001 0.00002 1.92522 A35 1.92877 0.00000 0.00003 0.00000 0.00003 1.92879 A36 1.89863 0.00000 -0.00001 0.00000 -0.00001 1.89862 A37 1.89675 0.00000 -0.00001 0.00000 -0.00001 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98478 0.00001 0.00002 0.00000 0.00002 1.98480 A40 2.14656 0.00000 -0.00002 0.00000 -0.00002 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92593 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24738 0.00000 -0.00001 -0.00001 -0.00003 2.24735 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08174 0.00000 0.00002 0.00000 0.00002 2.08176 A47 2.20845 0.00000 -0.00002 0.00001 -0.00001 2.20844 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09041 0.00000 0.00002 -0.00001 0.00001 2.09042 A50 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 -0.00001 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00001 0.00000 2.07643 A54 2.08789 0.00000 0.00001 0.00000 0.00001 2.08790 A55 2.09915 0.00000 -0.00001 0.00000 -0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09182 0.00000 0.00002 0.00002 0.00004 2.09186 A58 2.09279 0.00000 -0.00002 -0.00002 -0.00004 2.09275 A59 2.09856 0.00000 -0.00001 0.00000 0.00000 2.09856 A60 2.08779 0.00000 0.00002 0.00000 0.00002 2.08781 A61 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09957 0.00000 -0.00001 0.00000 0.00000 2.09956 A63 2.10636 0.00000 0.00000 0.00000 -0.00001 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00001 0.00000 0.00001 2.09152 A66 2.09929 0.00000 0.00001 0.00001 0.00002 2.09930 A67 2.13975 0.00000 -0.00001 0.00000 -0.00001 2.13973 A68 2.04374 0.00000 0.00001 -0.00001 0.00000 2.04374 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10126 0.00000 0.00001 0.00000 0.00001 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13830 0.00000 0.00001 0.00000 0.00001 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00001 2.11858 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08165 A79 2.11823 0.00000 0.00000 0.00001 0.00000 2.11824 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08329 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 -0.00001 0.00000 2.05172 A83 2.14769 0.00000 0.00000 0.00001 0.00000 2.14769 A84 3.14148 0.00001 0.00008 -0.00001 0.00007 3.14156 A85 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 D1 0.00026 0.00000 0.00002 0.00001 0.00003 0.00028 D2 3.12755 0.00000 0.00002 0.00002 0.00004 3.12759 D3 0.00808 0.00000 -0.00003 0.00000 -0.00003 0.00805 D4 -3.11314 0.00000 -0.00002 -0.00001 -0.00003 -3.11317 D5 1.26615 0.00000 -0.00006 -0.00010 -0.00016 1.26599 D6 -0.84715 0.00000 -0.00008 -0.00009 -0.00017 -0.84732 D7 -2.94829 0.00000 -0.00006 -0.00009 -0.00015 -2.94844 D8 0.00504 0.00000 -0.00001 -0.00001 -0.00003 0.00502 D9 3.08673 0.00000 0.00003 0.00000 0.00003 3.08676 D10 -0.00602 0.00000 0.00002 -0.00001 0.00001 -0.00602 D11 -3.13990 0.00000 -0.00005 0.00000 -0.00005 -3.13995 D12 -3.08138 0.00000 -0.00003 -0.00002 -0.00005 -3.08143 D13 0.06793 0.00000 -0.00010 -0.00001 -0.00011 0.06782 D14 -1.58152 0.00000 -0.00006 0.00002 -0.00004 -1.58156 D15 2.56008 0.00000 -0.00006 0.00003 -0.00004 2.56004 D16 0.51647 0.00000 -0.00009 0.00003 -0.00006 0.51641 D17 1.48720 0.00000 0.00000 0.00003 0.00003 1.48723 D18 -0.65438 0.00000 -0.00001 0.00004 0.00003 -0.65436 D19 -2.69799 0.00000 -0.00003 0.00004 0.00000 -2.69798 D20 -0.00262 0.00000 0.00001 0.00003 0.00004 -0.00258 D21 3.13200 0.00000 -0.00002 0.00004 0.00002 3.13202 D22 -0.00082 0.00000 0.00000 -0.00004 -0.00003 -0.00085 D23 -3.13531 0.00000 0.00003 -0.00004 -0.00002 -3.13533 D24 0.00406 0.00000 -0.00001 0.00003 0.00002 0.00408 D25 3.13758 0.00000 0.00006 0.00002 0.00007 3.13765 D26 -0.00854 0.00000 -0.00001 -0.00001 -0.00002 -0.00856 D27 -3.13579 0.00000 -0.00001 -0.00002 -0.00003 -3.13581 D28 0.01518 0.00000 -0.00001 0.00000 0.00000 0.01517 D29 -3.13627 0.00000 0.00001 -0.00001 0.00000 -3.13627 D30 0.95381 0.00000 -0.00003 0.00004 0.00001 0.95381 D31 3.07587 0.00000 -0.00005 0.00004 -0.00001 3.07587 D32 -1.09099 0.00000 -0.00005 0.00003 -0.00002 -1.09100 D33 3.07769 0.00000 -0.00002 0.00003 0.00002 3.07771 D34 -1.08342 0.00000 -0.00004 0.00004 0.00000 -1.08342 D35 1.03290 0.00000 -0.00003 0.00002 -0.00001 1.03289 D36 -1.11038 0.00000 0.00000 0.00003 0.00003 -1.11035 D37 1.01169 0.00000 -0.00002 0.00004 0.00001 1.01170 D38 3.12802 0.00000 -0.00002 0.00002 0.00000 3.12802 D39 -1.04282 0.00000 0.00008 -0.00001 0.00007 -1.04275 D40 1.08900 0.00000 0.00006 -0.00002 0.00004 1.08904 D41 -3.13104 0.00000 0.00006 -0.00002 0.00004 -3.13100 D42 3.12792 0.00000 0.00011 -0.00001 0.00009 3.12801 D43 -1.02345 0.00000 0.00009 -0.00002 0.00007 -1.02338 D44 1.03969 0.00000 0.00009 -0.00002 0.00007 1.03976 D45 1.02335 0.00000 0.00009 0.00000 0.00008 1.02343 D46 -3.12802 0.00000 0.00007 -0.00001 0.00005 -3.12796 D47 -1.06487 0.00000 0.00007 -0.00001 0.00005 -1.06482 D48 -0.02869 0.00000 0.00009 0.00002 0.00011 -0.02858 D49 -3.13845 0.00000 0.00004 0.00000 0.00004 -3.13841 D50 2.04353 0.00000 0.00007 0.00003 0.00010 2.04362 D51 -1.06623 0.00000 0.00002 0.00001 0.00003 -1.06621 D52 -2.13104 0.00000 0.00011 0.00001 0.00012 -2.13092 D53 1.04239 0.00000 0.00006 -0.00001 0.00005 1.04244 D54 1.00732 0.00000 -0.00009 -0.00010 -0.00019 1.00713 D55 3.10375 0.00000 -0.00011 -0.00010 -0.00020 3.10355 D56 -1.08905 0.00000 -0.00008 -0.00009 -0.00018 -1.08923 D57 -1.13130 0.00000 -0.00006 -0.00010 -0.00016 -1.13146 D58 0.96513 0.00000 -0.00008 -0.00009 -0.00017 0.96496 D59 3.05552 0.00000 -0.00006 -0.00009 -0.00015 3.05537 D60 3.08528 0.00000 -0.00008 -0.00009 -0.00018 3.08511 D61 -1.10147 0.00000 -0.00010 -0.00009 -0.00019 -1.10166 D62 0.98891 0.00000 -0.00008 -0.00009 -0.00016 0.98875 D63 2.36971 0.00000 -0.00003 0.00002 -0.00001 2.36971 D64 -0.78754 0.00000 -0.00003 0.00003 0.00000 -0.78754 D65 -1.76445 0.00000 -0.00006 0.00002 -0.00003 -1.76448 D66 1.36148 0.00000 -0.00006 0.00003 -0.00002 1.36146 D67 0.30968 0.00000 -0.00003 0.00003 0.00000 0.30968 D68 -2.84757 0.00000 -0.00003 0.00004 0.00001 -2.84756 D69 -0.01468 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13761 0.00000 0.00000 0.00001 0.00002 3.13763 D71 3.10448 0.00000 0.00002 0.00001 0.00003 3.10451 D72 -0.02641 0.00000 0.00000 0.00002 0.00002 -0.02639 D73 2.83169 0.00000 0.00020 0.00002 0.00022 2.83191 D74 -0.30764 0.00000 0.00019 0.00003 0.00022 -0.30743 D75 -0.32110 0.00000 0.00023 0.00001 0.00023 -0.32086 D76 2.82276 0.00000 0.00022 0.00001 0.00023 2.82299 D77 3.13272 0.00000 -0.00004 -0.00001 -0.00005 3.13267 D78 -0.02735 0.00000 -0.00003 -0.00001 -0.00004 -0.02739 D79 -0.01112 0.00000 -0.00003 -0.00002 -0.00005 -0.01117 D80 3.11200 0.00000 -0.00002 -0.00002 -0.00004 3.11196 D81 -3.13635 0.00000 0.00003 0.00002 0.00004 -3.13631 D82 -0.00135 0.00000 0.00004 0.00002 0.00006 -0.00129 D83 0.00746 0.00000 0.00002 0.00002 0.00004 0.00750 D84 -3.14072 0.00000 0.00003 0.00003 0.00006 -3.14067 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13919 0.00000 0.00004 0.00000 0.00004 3.13922 D87 -3.11610 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01582 0.00000 0.00003 0.00000 0.00003 0.01585 D89 3.13785 0.00000 0.00004 0.00003 0.00008 3.13793 D90 0.00032 0.00000 0.00002 0.00002 0.00004 0.00036 D91 0.00591 0.00000 0.00002 0.00004 0.00006 0.00597 D92 -3.13162 0.00000 -0.00001 0.00002 0.00001 -3.13160 D93 -3.14145 0.00000 -0.00006 -0.00003 -0.00009 -3.14154 D94 0.00333 0.00000 -0.00004 -0.00004 -0.00008 0.00325 D95 -0.00392 0.00000 -0.00003 -0.00001 -0.00005 -0.00397 D96 3.14086 0.00000 -0.00001 -0.00002 -0.00004 3.14082 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13501 0.00000 0.00000 -0.00001 -0.00001 -3.13502 D99 3.13837 0.00000 -0.00001 0.00000 0.00000 3.13837 D100 0.00339 0.00000 -0.00002 0.00000 -0.00002 0.00337 D101 -3.10967 0.00000 -0.00005 -0.00002 -0.00007 -3.10974 D102 0.02736 0.00000 -0.00004 -0.00001 -0.00006 0.02730 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D105 -0.02208 0.00000 0.00005 0.00002 0.00007 -0.02202 D106 3.10877 0.00000 0.00006 0.00001 0.00007 3.10884 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00195 0.00000 0.00001 -0.00001 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 -0.00001 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00212 0.00000 -0.00001 -0.00001 -0.00002 0.00210 D112 -3.13748 0.00000 -0.00001 0.00000 -0.00001 -3.13749 D113 -3.14040 0.00000 0.00000 0.00000 0.00001 -3.14039 D114 0.00067 0.00000 0.00003 -0.00002 0.00001 0.00068 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14025 0.00000 0.00003 -0.00002 0.00000 3.14025 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14114 0.00000 0.00002 -0.00002 0.00000 3.14113 D119 -3.14036 0.00000 -0.00002 0.00002 0.00000 -3.14036 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D123 -0.00873 0.00000 -0.00001 0.00002 0.00000 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00003 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000926 0.000006 NO RMS Displacement 0.000191 0.000004 NO Predicted change in Energy=-4.415593D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927877 6.677672 2 9 0 -2.006147 10.812532 2.835541 3 9 0 2.413167 9.468272 0.000829 4 8 0 1.073054 8.393392 4.472354 5 7 0 1.116850 11.170593 5.083968 6 7 0 2.152655 10.907565 5.912729 7 7 0 2.697486 12.553358 4.460959 8 7 0 -0.511493 7.358105 6.486387 9 7 0 3.789955 4.281053 11.977964 10 6 0 3.071309 11.761290 5.500659 11 6 0 1.461794 12.147108 4.227193 12 6 0 -0.104897 10.396318 5.145696 13 6 0 -0.064336 9.169085 4.193979 14 6 0 -1.365198 8.319725 4.372530 15 6 0 -1.374009 7.104584 3.433819 16 6 0 -1.499538 7.859479 5.800690 17 6 0 -2.209299 7.235578 8.040798 18 6 0 -0.891022 7.006890 7.765480 19 6 0 2.997849 4.743456 11.267982 20 6 0 0.109585 6.428528 8.681411 21 6 0 -0.108417 6.397928 10.064267 22 6 0 0.832829 5.842947 10.916296 23 6 0 2.017435 5.315473 10.389367 24 6 0 2.251143 5.348236 9.010244 25 6 0 1.300423 5.902046 8.167196 26 6 0 0.063057 9.652211 2.751856 27 6 0 1.188638 9.324922 1.997861 28 6 0 1.314192 9.798878 0.702235 29 6 0 0.354151 10.599498 0.106101 30 6 0 -0.774445 10.932147 0.846915 31 6 0 -0.898413 10.457614 2.141442 32 1 0 4.042974 11.818918 5.970539 33 1 0 0.790998 12.526737 3.470007 34 1 0 0.903562 7.945517 5.320892 35 1 0 -2.219651 8.957475 4.136205 36 1 0 -2.757840 7.021984 8.946012 37 1 0 -1.011543 6.825018 10.485994 38 1 0 0.658249 5.824743 11.985845 39 1 0 3.169753 4.939651 8.604991 40 1 0 1.475152 5.923686 7.098027 41 1 0 1.961704 8.704685 2.430999 42 1 0 0.486810 10.952820 -0.909182 43 1 0 -1.557568 11.555487 0.432324 44 1 0 -0.946580 11.044978 4.901417 45 1 0 -0.209743 10.061731 6.178083 46 1 0 -0.495047 6.482338 3.614921 47 1 0 -2.270795 6.503510 3.600203 48 1 0 -1.365251 7.427040 2.390263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728039 5.419682 0.000000 4 O 4.648889 4.244158 4.790178 0.000000 5 N 5.472220 3.864808 5.515128 2.844088 0.000000 6 N 5.995038 5.174336 6.090155 3.092133 1.352376 7 N 7.660904 5.272250 5.430593 4.465896 2.190568 8 N 2.553163 5.243637 7.420843 2.763863 4.376454 9 N 9.348776 12.642741 13.124578 8.979257 10.106355 10 C 7.270153 5.812362 5.994932 4.048849 2.083858 11 C 6.606898 3.967921 5.093468 3.781746 1.344110 12 C 4.096431 3.020729 5.802721 2.419230 1.447749 13 C 4.035573 2.883904 4.879553 1.404581 2.488637 14 C 2.848974 2.997872 5.891262 2.441407 3.846318 15 C 3.717690 3.808728 5.631620 2.954268 5.045771 16 C 1.733183 4.215363 7.178848 2.944108 4.280497 17 C 1.717973 6.319064 9.539036 4.984794 5.940577 18 C 2.539579 6.326983 8.790100 4.077335 5.344013 19 C 8.191497 11.531683 12.231700 7.950310 9.115277 20 C 3.986034 7.607233 9.481510 4.743956 6.036833 21 C 4.704259 8.680126 10.819343 6.053697 7.005925 22 C 6.078579 9.902280 11.609818 6.934469 7.904462 23 C 6.760537 10.171881 11.194824 6.736207 7.952405 24 C 6.292495 9.279548 9.908104 5.590467 7.113516 25 C 4.975474 7.966983 8.980296 4.462103 6.107174 26 C 5.265384 2.373805 3.622844 2.358990 2.975687 27 C 6.429438 3.622339 2.346946 2.646549 3.596626 28 C 7.599841 4.074695 1.344997 4.030798 4.595664 29 C 7.843844 3.614724 2.351659 4.944481 5.068237 30 C 6.924228 2.342228 3.608277 4.796076 4.646126 31 C 5.600344 1.354553 4.065413 3.685220 3.637044 32 H 8.071174 6.887154 6.619611 4.774852 3.125465 33 H 6.764359 3.341417 4.901106 4.262487 2.133114 34 H 4.125970 4.781542 5.735918 0.974338 3.240793 35 H 2.849043 2.275642 6.230991 3.357543 4.114413 36 H 2.453827 7.229879 10.617907 6.047324 6.865826 37 H 4.432315 8.684408 11.342580 6.555090 7.252307 38 H 6.777227 10.756631 12.648939 7.951262 8.742101 39 H 7.114944 9.724568 9.752561 5.779547 7.445579 40 H 4.914980 7.361321 7.988378 3.627022 5.631594 41 H 6.571592 4.511154 2.587008 2.248051 3.719238 42 H 8.878010 4.500829 2.596700 5.987928 6.030111 43 H 7.363703 2.555124 4.506594 5.765489 5.379447 44 H 4.130236 2.333358 6.147330 3.360644 2.075295 45 H 3.542445 3.868250 6.737234 2.708955 2.046096 46 H 4.208245 4.652035 5.516808 2.616536 5.170691 47 H 3.467143 4.384338 6.609449 3.938734 5.954777 48 H 4.613239 3.474274 4.914516 3.348772 5.237468 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474979 6.433550 0.000000 9 N 9.131181 11.230756 7.624179 0.000000 10 C 1.320066 1.359446 5.761612 9.920981 0.000000 11 C 2.203359 1.321598 5.650873 11.285814 2.088328 12 C 2.438494 3.602088 3.345671 9.962239 3.475260 13 C 3.300222 4.376327 2.955459 9.966887 4.273080 14 C 4.630812 5.868294 2.474251 10.036388 5.727098 15 C 5.748480 6.879043 3.182198 10.375031 6.761479 16 C 4.758350 6.437577 1.302992 8.884963 6.017208 17 C 6.085952 8.072830 2.305158 7.760254 7.403999 18 C 5.283173 7.386512 1.379664 6.861979 6.590433 19 C 8.209099 10.364379 6.481938 1.159880 9.083909 20 C 5.648141 7.875467 2.463327 5.387396 6.879487 21 C 6.533341 8.784047 3.726343 4.831221 7.726761 22 C 7.240716 9.496207 4.871036 3.508738 8.328667 23 C 7.164500 9.380591 5.079476 2.595282 8.158351 24 C 6.364781 8.532819 4.247539 3.509156 7.356434 25 C 5.555550 7.741313 2.868495 4.831908 6.676616 26 C 3.991673 4.275266 4.420379 11.307527 4.588433 27 C 4.331314 4.332006 5.187069 11.480850 4.663683 28 C 5.392722 4.860932 6.538112 12.795227 5.473883 29 C 6.086580 5.317290 7.208607 13.880512 6.150932 30 C 5.850727 5.267253 6.681809 13.746674 6.093821 31 C 4.871764 4.764745 5.351188 12.525488 5.361214 32 H 2.099336 2.151412 6.395946 9.642229 1.080852 33 H 3.231520 2.148811 6.124524 12.221717 3.147900 34 H 3.268674 5.018948 1.925049 8.128725 4.392217 35 H 5.106462 6.100335 3.316496 10.930575 6.141448 36 H 6.957838 8.970640 3.347956 7.718746 8.265014 37 H 6.898847 9.103396 4.065844 5.634901 8.117267 38 H 8.059222 10.298382 5.827824 3.491507 9.117187 39 H 6.625614 8.681278 4.887635 3.492183 7.495421 40 H 5.167493 7.238838 2.525553 5.645382 6.259147 41 H 4.124511 4.412981 4.937221 10.679679 4.471787 42 H 7.022504 6.023888 8.283298 14.882935 6.958400 43 H 6.649842 5.943999 7.440697 14.656575 6.867087 44 H 3.262958 3.968429 4.036640 10.874877 4.125000 45 H 2.523246 4.196272 2.737828 9.113311 3.756688 46 H 5.645607 6.911247 3.002092 9.651289 6.643963 47 H 6.656605 7.875619 3.486479 10.576335 7.732662 48 H 6.074330 6.860959 4.184721 11.331257 6.938542 11 12 13 14 15 11 C 0.000000 12 C 2.522584 0.000000 13 C 3.346459 1.553548 0.000000 14 C 4.760448 2.549193 1.563821 0.000000 15 C 5.839372 3.921312 2.560323 1.535521 0.000000 16 C 5.443266 2.968096 2.521189 1.506491 2.487509 17 C 7.221055 4.774977 4.810129 3.917151 4.683922 18 C 6.669112 4.355397 4.256068 3.668853 4.359599 19 C 10.331807 8.891809 8.888458 8.909160 9.276971 20 C 7.373647 5.318895 5.260983 4.931335 5.495028 21 C 8.342066 6.338729 6.491652 6.137481 6.787042 22 C 9.213150 7.410286 7.553651 7.333936 7.902489 23 C 9.216961 7.603642 7.587288 7.527953 7.942448 24 C 8.350168 6.780029 6.569379 6.589087 6.879172 25 C 7.385828 5.594897 5.321895 5.229742 5.568083 26 C 3.218321 2.512444 1.526223 2.538113 3.003437 27 C 3.606836 3.567912 2.533212 3.629264 3.682260 28 C 4.238076 4.702669 3.806475 4.778921 4.684783 29 C 4.539313 5.064536 4.351087 5.133804 5.125882 30 C 4.231214 4.383484 3.849088 4.427607 4.658517 31 C 3.574258 3.107888 2.562987 3.125094 3.624809 32 H 3.132006 4.461949 5.200748 6.636740 7.616010 33 H 1.080470 2.854688 3.539711 4.812762 5.838519 34 H 4.377346 2.655957 1.924546 2.487307 3.074987 35 H 4.871866 2.749824 2.166449 1.092091 2.154451 36 H 8.144904 5.732944 5.869142 4.953819 5.683845 37 H 8.579897 6.488064 6.780952 6.303464 7.067016 38 H 10.040651 8.262526 8.509990 8.263283 8.882861 39 H 8.604050 7.243292 6.914078 7.064306 7.216214 40 H 6.853674 5.129580 4.619105 4.608354 4.789433 41 H 3.914907 3.808155 2.725546 3.871178 3.833139 42 H 5.362766 6.109121 5.433942 6.185435 6.093703 43 H 4.885446 5.066537 4.698373 5.102194 5.371518 44 H 2.733045 1.090349 2.190387 2.807484 4.226493 45 H 3.308897 1.090305 2.180512 2.762189 4.198955 46 H 6.024427 4.220750 2.781983 2.169591 1.092045 47 H 6.795258 4.715254 3.510887 2.171458 1.092337 48 H 5.800477 4.242349 2.824977 2.173999 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431275 0.000000 18 C 2.226566 1.365999 0.000000 19 C 7.734815 6.613606 5.702102 0.000000 20 C 3.596588 2.537507 1.474668 4.227515 0.000000 21 C 4.716931 3.034764 2.503543 3.719556 1.400269 22 C 5.972919 4.411627 3.775456 2.453543 2.420888 23 C 6.316409 5.202679 4.266709 1.435401 2.792114 24 C 5.538518 4.939376 3.764807 2.453713 2.421040 25 C 4.155920 3.756652 2.486863 3.720008 1.399891 26 C 3.866650 6.243126 5.748427 10.258327 6.749364 27 C 4.882143 7.240748 6.554669 10.497534 7.363647 28 C 6.137800 8.534635 7.908703 11.833300 8.745146 29 C 6.585758 8.991477 8.551220 12.879051 9.539011 30 C 5.874261 8.214340 7.955361 12.693650 9.079836 31 C 4.527886 6.848528 6.598284 11.451035 7.747308 32 H 6.813622 8.023958 7.121920 8.900413 7.202547 33 H 5.697538 7.608566 7.193677 11.236461 8.050540 34 H 2.452040 4.194259 3.174518 7.071571 3.771571 35 H 2.120064 4.267421 4.329165 9.789918 5.699106 36 H 3.489667 1.079784 2.208822 6.611443 2.940124 37 H 4.822896 2.753573 2.729249 4.584716 2.161169 38 H 6.859470 5.077074 4.648569 2.675488 3.403656 39 H 6.179949 5.875696 4.633374 2.675736 3.404001 40 H 3.778777 4.023066 2.686560 4.593481 2.150987 41 H 4.904017 7.143206 6.283091 9.739466 6.904990 42 H 7.650930 10.059276 9.629047 13.897656 10.610890 43 H 6.517914 8.773554 8.655010 13.585546 9.854569 44 H 3.355869 5.095262 4.950969 9.787790 6.059327 45 H 2.579906 3.931294 3.509420 8.029929 4.423662 46 H 2.771841 4.805665 4.202272 8.590307 5.102724 47 H 2.697338 4.500954 4.416638 9.468433 5.611640 48 H 3.440356 5.716435 5.412428 10.249496 6.538403 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407623 1.399705 0.000000 24 C 2.789326 2.426806 1.399169 0.000000 25 C 2.414458 2.789209 2.407534 1.386111 0.000000 26 C 8.005693 9.042185 8.997692 7.904388 6.702292 27 C 8.678511 9.580670 9.337021 8.131204 7.056151 28 C 10.061705 10.963947 10.697476 9.471489 8.420875 29 C 10.818144 11.820077 11.680454 10.509905 9.377779 30 C 10.293800 11.396303 11.419283 10.342833 9.121048 31 C 8.937355 10.064314 10.147515 9.121727 7.867515 32 H 7.961143 8.395104 8.119338 7.370224 6.881589 33 H 9.047404 10.006099 10.068964 9.184614 8.136930 34 H 5.091046 5.977822 5.817843 4.708839 3.526290 35 H 6.793417 8.061486 8.385650 7.534644 6.162423 36 H 2.942682 4.262048 5.272448 5.281616 4.281391 37 H 1.084387 2.133385 3.385672 3.873479 3.402041 38 H 2.146807 1.083857 2.157658 3.408603 3.873040 39 H 3.873301 3.408707 2.157099 1.083982 2.147618 40 H 3.395759 3.872761 3.390710 2.142400 1.083569 41 H 8.238526 9.025750 8.650173 7.391616 6.418414 42 H 11.896131 12.886910 12.719266 11.529061 10.418874 43 H 11.021560 12.176238 12.282554 11.252420 9.997887 44 H 6.996614 8.148999 8.469369 7.717562 6.493387 45 H 5.341924 6.429289 6.724746 6.024461 4.851819 46 H 6.461476 7.448634 7.318966 6.159323 4.927845 47 H 6.816975 7.974587 8.117456 7.145007 5.828617 48 H 7.844045 8.946181 8.937950 7.824570 6.542506 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385295 0.000000 29 C 2.825263 2.428923 1.384936 0.000000 30 C 2.443041 2.785955 2.380680 1.390392 0.000000 31 C 1.394886 2.378948 2.720454 2.394089 1.384323 32 H 5.558263 5.490850 6.267523 7.034631 7.088401 33 H 3.050990 3.546401 3.921162 3.901404 3.445860 34 H 3.196747 3.609232 4.993551 5.877032 5.634903 35 H 2.758593 4.040293 4.998815 5.055931 4.099680 36 H 7.296789 8.315950 9.604814 10.031307 9.209702 37 H 8.304497 9.118044 10.486888 11.128971 10.480294 38 H 10.013507 10.596811 11.980979 12.806993 12.337502 39 H 8.131357 8.173713 9.460906 10.592102 10.566667 40 H 5.897890 6.136953 7.479918 8.485687 8.319962 41 H 2.146070 1.081635 2.145962 3.402895 3.867483 42 H 3.908242 3.404925 2.147745 1.083160 2.162191 43 H 3.410149 3.868847 3.377208 2.162176 1.083383 44 H 2.753140 3.993544 4.929197 4.988528 4.059723 45 H 3.461381 4.469074 5.690025 6.121776 5.431194 46 H 3.332335 3.678310 4.770380 5.475762 5.247925 47 H 4.010097 4.742947 5.666551 5.989676 5.425171 48 H 2.668745 3.205976 3.956573 4.270624 3.875145 31 32 33 34 35 31 C 0.000000 32 H 6.397847 0.000000 33 H 2.983365 4.162814 0.000000 34 H 4.434709 5.028040 4.942268 0.000000 35 H 2.824034 7.125526 4.716721 3.490272 0.000000 36 H 7.846222 8.838274 8.537165 5.234528 5.212487 37 H 9.101654 8.418819 9.218613 5.621515 6.806373 38 H 10.990858 9.141685 10.837612 6.998533 8.928223 39 H 9.422068 7.418030 9.465221 4.995615 8.072090 40 H 7.124469 6.528300 7.565109 2.751859 5.623863 41 H 3.367028 5.153492 4.130155 3.169776 4.522761 42 H 3.386795 7.792753 4.663373 6.930467 6.063189 43 H 2.135625 7.880818 3.960632 6.556458 4.572391 44 H 2.822194 5.161168 2.695129 3.633956 2.562017 45 H 4.114057 4.606124 3.796236 2.540194 3.070567 46 H 4.258717 7.390647 6.181397 2.647137 3.061421 47 H 4.432421 8.586952 6.758017 3.888020 2.512341 48 H 3.076399 7.832999 5.641114 3.742315 2.473974 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726905 2.457297 0.000000 39 H 6.291960 4.957420 4.303628 0.000000 40 H 4.747582 4.298182 4.956600 2.472031 0.000000 41 H 8.218940 8.789556 10.064201 7.331647 5.454524 42 H 11.095228 12.212037 13.878339 11.570474 9.507071 43 H 9.719887 11.124377 13.085684 11.528631 9.238299 44 H 5.985306 6.999984 8.945135 8.242310 6.075978 45 H 4.836765 5.447687 7.241242 6.598984 4.561643 46 H 5.816527 6.898974 8.475547 6.380552 4.040520 47 H 5.392931 7.007367 8.908367 7.555999 5.157818 48 H 6.714256 8.125787 9.936655 8.085556 5.700088 41 42 43 44 45 41 H 0.000000 42 H 4.287917 0.000000 43 H 4.950460 2.518398 0.000000 44 H 4.476389 5.985497 4.539463 0.000000 45 H 4.538436 7.176946 6.087831 1.771885 0.000000 46 H 3.517971 6.435586 6.082328 4.761999 4.411718 47 H 4.911849 6.909074 6.005550 4.906285 4.853282 48 H 3.564080 5.171807 4.573247 4.423874 4.756510 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774684 1.771122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318855 0.0729692 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4653010720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4228442795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000336 -0.000003 0.000000 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3641 3484. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3646 3574. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 6 cycles NFock= 6 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 0.000000046 0.000001741 0.000002946 2 9 0.000002805 0.000001320 -0.000000409 3 9 -0.000001796 -0.000000724 -0.000000416 4 8 -0.000002582 0.000004119 -0.000003944 5 7 0.000001542 0.000000234 0.000004219 6 7 0.000002944 -0.000003929 -0.000001965 7 7 0.000008228 -0.000007850 0.000001293 8 7 0.000003218 -0.000001636 0.000007846 9 7 -0.000000233 -0.000002801 -0.000003078 10 6 -0.000000565 0.000004491 -0.000003696 11 6 0.000002720 0.000002310 0.000002454 12 6 0.000004100 -0.000001897 -0.000002631 13 6 -0.000000861 -0.000000599 -0.000000229 14 6 0.000002196 -0.000003938 0.000001688 15 6 0.000001118 0.000001936 0.000001105 16 6 -0.000001298 0.000002401 0.000002452 17 6 0.000003924 0.000001268 -0.000000723 18 6 -0.000002830 0.000002096 -0.000005936 19 6 0.000001789 -0.000003023 0.000004469 20 6 0.000000720 0.000001031 -0.000003016 21 6 0.000002495 -0.000001699 0.000000036 22 6 -0.000003032 0.000001072 -0.000002010 23 6 0.000001979 -0.000003044 -0.000006733 24 6 -0.000001050 -0.000001083 -0.000000782 25 6 -0.000002011 0.000000258 -0.000000401 26 6 -0.000000895 -0.000002400 0.000003264 27 6 0.000000078 -0.000001947 0.000001767 28 6 0.000001008 -0.000000701 -0.000001080 29 6 -0.000000753 0.000002132 0.000000589 30 6 -0.000001762 0.000001441 0.000004083 31 6 -0.000004861 0.000004543 0.000000323 32 1 0.000000297 -0.000001524 -0.000000695 33 1 -0.000000758 0.000000982 -0.000001472 34 1 -0.000003042 -0.000001568 -0.000001144 35 1 -0.000002227 0.000002651 0.000000381 36 1 -0.000000729 0.000001747 0.000000423 37 1 0.000000222 0.000000325 0.000001477 38 1 0.000000497 -0.000001581 0.000000481 39 1 -0.000001390 -0.000002697 -0.000001766 40 1 -0.000001344 -0.000001669 -0.000000585 41 1 -0.000000730 -0.000000680 -0.000000394 42 1 -0.000001248 0.000000599 -0.000000785 43 1 0.000000455 0.000000677 0.000001069 44 1 0.000000205 0.000002577 -0.000000313 45 1 0.000002050 -0.000000506 0.000001490 46 1 -0.000003965 0.000002132 0.000000325 47 1 -0.000003061 0.000001577 0.000000968 48 1 -0.000001615 0.000001836 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008228 RMS 0.000002462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006823 RMS 0.000001410 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= -2.90D-09 DEPred=-4.42D-09 R= 6.56D-01 Trust test= 6.56D-01 RLast= 8.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00001 0.00097 0.00221 0.00393 Eigenvalues --- 0.00473 0.00595 0.00730 0.00911 0.01001 Eigenvalues --- 0.01457 0.01582 0.01674 0.01677 0.01779 Eigenvalues --- 0.01858 0.01965 0.02026 0.02086 0.02134 Eigenvalues --- 0.02154 0.02167 0.02199 0.02215 0.02283 Eigenvalues --- 0.02322 0.02356 0.02482 0.02567 0.02814 Eigenvalues --- 0.02858 0.03428 0.03510 0.03777 0.04224 Eigenvalues --- 0.04402 0.04530 0.04834 0.04950 0.05357 Eigenvalues --- 0.05446 0.05544 0.05839 0.05992 0.06588 Eigenvalues --- 0.07356 0.07886 0.08107 0.08586 0.09568 Eigenvalues --- 0.10967 0.11524 0.12799 0.12975 0.13522 Eigenvalues --- 0.14010 0.14337 0.14440 0.15300 0.15637 Eigenvalues --- 0.15773 0.15816 0.15869 0.16016 0.16241 Eigenvalues --- 0.16647 0.17945 0.18913 0.19530 0.19823 Eigenvalues --- 0.19852 0.21275 0.21639 0.21784 0.22013 Eigenvalues --- 0.22426 0.22610 0.22908 0.23351 0.23914 Eigenvalues --- 0.24348 0.24758 0.25301 0.25629 0.26314 Eigenvalues --- 0.26890 0.27790 0.28156 0.29092 0.29974 Eigenvalues --- 0.31379 0.32108 0.32647 0.33018 0.33419 Eigenvalues --- 0.33946 0.34270 0.34478 0.34797 0.35040 Eigenvalues --- 0.35067 0.35279 0.35385 0.35441 0.35600 Eigenvalues --- 0.35622 0.35773 0.35880 0.36170 0.36381 Eigenvalues --- 0.37011 0.37063 0.37564 0.38655 0.39777 Eigenvalues --- 0.40561 0.41045 0.41206 0.42581 0.43408 Eigenvalues --- 0.44216 0.44701 0.45546 0.46214 0.47089 Eigenvalues --- 0.47455 0.48216 0.49130 0.49567 0.50213 Eigenvalues --- 0.50970 0.52092 0.53195 0.54654 0.58383 Eigenvalues --- 0.60330 0.63203 1.23701 Eigenvalue 1 is 2.66D-12 Eigenvector: D5 D6 D7 D19 D17 1 0.34156 0.33422 0.32917 0.28091 0.27654 D18 D16 D14 D15 D48 1 0.27339 0.14936 0.14499 0.14184 0.13221 Eigenvalue 2 is 5.89D-06 Eigenvector: D5 D7 D67 D65 D18 1 0.28544 0.27357 -0.26637 -0.25925 -0.23349 D63 D6 D19 D17 D15 1 -0.22582 0.21868 -0.20656 -0.19251 -0.19135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-9.56325813D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05517 0.02377 0.54504 0.28013 0.09589 Iteration 1 RMS(Cart)= 0.00011061 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 3.27524 0.00000 -0.00001 -0.00001 -0.00002 3.27522 R2 3.24650 0.00000 -0.00001 0.00000 -0.00001 3.24649 R3 2.55973 0.00000 -0.00001 0.00000 0.00000 2.55973 R4 2.54168 0.00000 0.00000 0.00001 0.00001 2.54169 R5 2.65427 -0.00001 -0.00001 0.00000 -0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00002 0.00002 1.84126 R7 2.55562 0.00000 0.00000 0.00000 -0.00001 2.55561 R8 2.54000 0.00000 0.00001 -0.00001 -0.00001 2.53999 R9 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00001 2.49457 R11 2.56898 -0.00001 -0.00002 0.00001 -0.00001 2.56897 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46230 0.00000 0.00000 0.00001 0.00002 2.46232 R14 2.60719 -0.00001 -0.00002 0.00001 -0.00001 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00001 2.06039 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88414 -0.00001 -0.00001 0.00000 -0.00002 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00000 2.90172 R24 2.84686 0.00000 0.00000 0.00000 -0.00001 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00000 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00001 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71252 0.00000 0.00001 -0.00002 0.00000 2.71251 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61841 0.00000 -0.00001 0.00001 0.00000 2.61842 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 -0.00001 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 0.00000 0.00000 -0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63383 R44 2.63595 0.00000 0.00001 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 -0.00001 -0.00001 2.61714 R48 2.62746 0.00000 0.00000 -0.00001 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 0.00001 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00000 1.56337 A2 1.86042 0.00000 -0.00001 -0.00003 -0.00003 1.86039 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11321 0.00000 0.00000 0.00003 0.00003 2.11324 A5 2.25531 0.00000 0.00000 -0.00003 -0.00003 2.25528 A6 1.78844 0.00000 0.00000 0.00000 -0.00001 1.78843 A7 1.78573 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95762 0.00000 -0.00001 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00001 0.00000 0.00001 2.00887 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 0.00001 0.00001 0.00001 2.20986 A15 1.95447 0.00001 0.00002 0.00000 0.00001 1.95448 A16 1.90045 0.00000 -0.00001 -0.00004 -0.00004 1.90041 A17 1.86047 0.00000 -0.00001 0.00003 0.00002 1.86049 A18 1.93142 0.00000 0.00000 0.00002 0.00002 1.93144 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89702 0.00000 0.00001 0.00000 0.00001 1.89703 A21 1.91345 0.00000 0.00000 -0.00002 -0.00003 1.91342 A22 1.92947 0.00000 -0.00001 0.00001 0.00000 1.92947 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91493 0.00000 0.00001 0.00000 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 -0.00001 1.90812 A26 1.92756 0.00000 0.00001 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00002 0.00001 1.94421 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 -0.00002 -0.00002 1.88487 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91482 A31 1.90218 0.00000 -0.00001 0.00001 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00001 0.00001 1.92295 A34 1.92522 0.00000 -0.00001 0.00001 0.00000 1.92522 A35 1.92879 0.00000 0.00000 -0.00001 -0.00001 1.92878 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89862 A37 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 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0.00002 0.00181 D104 3.13884 0.00000 -0.00001 0.00004 0.00003 3.13887 D105 -0.02202 0.00000 -0.00002 -0.00001 -0.00003 -0.02204 D106 3.10884 0.00000 -0.00002 0.00001 -0.00001 3.10883 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00195 D109 3.13911 0.00000 0.00000 -0.00002 -0.00002 3.13909 D110 -0.00047 0.00000 0.00000 -0.00002 -0.00002 -0.00050 D111 0.00210 0.00000 0.00001 -0.00004 -0.00003 0.00207 D112 -3.13749 0.00000 0.00000 -0.00004 -0.00003 -3.13752 D113 -3.14039 0.00000 0.00000 0.00001 0.00000 -3.14038 D114 0.00068 0.00000 0.00002 0.00000 0.00002 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00001 -0.00081 D116 3.14025 0.00000 0.00002 0.00000 0.00002 3.14028 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14113 0.00000 0.00002 -0.00001 0.00001 3.14115 D119 -3.14036 0.00000 -0.00001 0.00001 0.00000 -3.14037 D120 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00001 0.00000 3.13174 D122 0.00070 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D123 -0.00872 0.00000 -0.00002 0.00002 0.00000 -0.00872 D124 -3.13976 0.00000 -0.00002 0.00001 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.347178D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927986 6.677743 2 9 0 -2.006102 10.812572 2.835465 3 9 0 2.413263 9.468087 0.000928 4 8 0 1.073041 8.393465 4.472460 5 7 0 1.116814 11.170675 5.083942 6 7 0 2.152669 10.907631 5.912630 7 7 0 2.697355 12.553561 4.460953 8 7 0 -0.511509 7.358093 6.486408 9 7 0 3.790038 4.280995 11.977867 10 6 0 3.071254 11.761450 5.500587 11 6 0 1.461647 12.147299 4.227251 12 6 0 -0.104933 10.396390 5.145670 13 6 0 -0.064353 9.169116 4.194008 14 6 0 -1.365201 8.319748 4.372564 15 6 0 -1.374022 7.104599 3.433859 16 6 0 -1.499546 7.859531 5.800729 17 6 0 -2.209272 7.235666 8.040852 18 6 0 -0.891018 7.006899 7.765506 19 6 0 2.997903 4.743380 11.267907 20 6 0 0.109578 6.428487 8.681406 21 6 0 -0.108401 6.397847 10.064263 22 6 0 0.832857 5.842842 10.916267 23 6 0 2.017463 5.315384 10.389317 24 6 0 2.251138 5.348175 9.010193 25 6 0 1.300397 5.902001 8.167174 26 6 0 0.063069 9.652185 2.751878 27 6 0 1.188656 9.324820 1.997920 28 6 0 1.314268 9.798745 0.702289 29 6 0 0.354275 10.599378 0.106104 30 6 0 -0.774335 10.932084 0.846870 31 6 0 -0.898358 10.457606 2.141413 32 1 0 4.042938 11.819082 5.970424 33 1 0 0.790777 12.526951 3.470136 34 1 0 0.903386 7.945426 5.320893 35 1 0 -2.219647 8.957506 4.136229 36 1 0 -2.757833 7.022118 8.946063 37 1 0 -1.011518 6.824921 10.486030 38 1 0 0.658284 5.824609 11.985816 39 1 0 3.169733 4.939591 8.604907 40 1 0 1.475116 5.923643 7.098002 41 1 0 1.961672 8.704542 2.431091 42 1 0 0.486966 10.952659 -0.909189 43 1 0 -1.557422 11.555431 0.432223 44 1 0 -0.946590 11.045069 4.901338 45 1 0 -0.209818 10.061833 6.178067 46 1 0 -0.495089 6.482325 3.614978 47 1 0 -2.270830 6.503548 3.600225 48 1 0 -1.365240 7.427058 2.390304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904862 0.000000 3 F 8.728009 5.419688 0.000000 4 O 4.648834 4.244168 4.790157 0.000000 5 N 5.472186 3.864776 5.515126 2.844068 0.000000 6 N 5.995028 5.174298 6.090026 3.092041 1.352373 7 N 7.660866 5.272168 5.430717 4.465974 2.190570 8 N 2.553153 5.243722 7.420769 2.763834 4.376543 9 N 9.348788 12.642795 13.124347 8.979176 10.106435 10 C 7.270135 5.812296 5.994890 4.048854 2.083853 11 C 6.606840 3.967852 5.093677 3.781853 1.344107 12 C 4.096402 3.020712 5.802708 2.419202 1.447755 13 C 4.035543 2.883917 4.879537 1.404577 2.488650 14 C 2.848976 2.997933 5.891237 2.441402 3.846329 15 C 3.717721 3.808762 5.631573 2.954317 5.045792 16 C 1.733172 4.215430 7.178803 2.944077 4.280514 17 C 1.717968 6.319145 9.538968 4.984727 5.940578 18 C 2.539578 6.327075 8.790016 4.077284 5.344081 19 C 8.191508 11.531749 12.231495 7.950240 9.115374 20 C 3.986027 7.607322 9.481394 4.743905 6.036938 21 C 4.704261 8.680242 10.819236 6.053640 7.006043 22 C 6.078584 9.902388 11.609682 6.934408 7.904585 23 C 6.760548 10.171964 11.194652 6.736150 7.952522 24 C 6.292494 9.279602 9.907916 5.590413 7.113624 25 C 4.975465 7.967043 8.980145 4.462061 6.107286 26 C 5.265367 2.373806 3.622849 2.358987 2.975687 27 C 6.429396 3.622342 2.346948 2.646533 3.596648 28 C 7.599823 4.074695 1.345002 4.030781 4.595657 29 C 7.843865 3.614725 2.351661 4.944466 5.068206 30 C 6.924278 2.342230 3.608280 4.796071 4.646090 31 C 5.600383 1.354550 4.065422 3.685224 3.637013 32 H 8.071163 6.887083 6.619509 4.774833 3.125457 33 H 6.764265 3.341322 4.901481 4.262632 2.133109 34 H 4.125801 4.781527 5.735874 0.974351 3.240977 35 H 2.849051 2.275711 6.230992 3.357528 4.114396 36 H 2.453798 7.229942 10.617836 6.047257 6.865814 37 H 4.432335 8.684567 11.342522 6.555054 7.252443 38 H 6.777230 10.756750 12.648811 7.951199 8.742228 39 H 7.114932 9.724590 9.752332 5.779488 7.445675 40 H 4.914976 7.361368 7.988220 3.627004 5.631711 41 H 6.571505 4.511157 2.587011 2.248026 3.719303 42 H 8.878035 4.500827 2.596707 5.987913 6.030080 43 H 7.363791 2.555137 4.506590 5.765491 5.379411 44 H 4.130269 2.333335 6.147316 3.360632 2.075273 45 H 3.542374 3.868235 6.737220 2.708925 2.046116 46 H 4.208256 4.652080 5.516760 2.616632 5.170756 47 H 3.467202 4.384362 6.609399 3.938789 5.954799 48 H 4.613271 3.474274 4.914468 3.348811 5.237457 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.475074 6.433674 0.000000 9 N 9.131286 11.230908 7.624169 0.000000 10 C 1.320069 1.359441 5.761734 9.921139 0.000000 11 C 2.203359 1.321604 5.650985 11.285929 2.088324 12 C 2.438516 3.602088 3.345763 9.962317 3.475272 13 C 3.300194 4.376386 2.955478 9.966871 4.273098 14 C 4.630805 5.868335 2.474249 10.036366 5.727118 15 C 5.748470 6.879115 3.182176 10.374986 6.761516 16 C 4.758373 6.437616 1.303002 8.884967 6.017247 17 C 6.085983 8.072835 2.305144 7.760276 7.404027 18 C 5.283265 7.386606 1.379658 6.861983 6.590539 19 C 8.209227 10.364549 6.481931 1.159880 9.084088 20 C 5.648281 7.875617 2.463318 5.387407 6.879653 21 C 6.533503 8.784200 3.726341 4.831228 7.726939 22 C 7.240883 9.496377 4.871033 3.508743 8.328861 23 C 7.164652 9.380776 5.079474 2.595279 8.158549 24 C 6.364915 8.533011 4.247526 3.509156 7.356631 25 C 5.555688 7.741499 2.868480 4.831910 6.676807 26 C 3.991607 4.275323 4.420374 11.307468 4.588417 27 C 4.331232 4.332144 5.187012 11.480710 4.663691 28 C 5.392606 4.861018 6.538063 12.795064 5.473835 29 C 6.086459 5.317289 7.208591 13.880388 6.150839 30 C 5.850631 5.267202 6.681832 13.746621 6.093725 31 C 4.871690 4.764708 5.351225 12.525470 5.361145 32 H 2.099333 2.151408 6.396065 9.642411 1.080851 33 H 3.231521 2.148829 6.124617 12.221818 3.147904 34 H 3.268872 5.019236 1.924918 8.128722 4.392491 35 H 5.106441 6.100325 3.316504 10.930570 6.141434 36 H 6.957871 8.970627 3.347949 7.718821 8.265036 37 H 6.899028 9.103549 4.065865 5.634898 8.117449 38 H 8.059398 10.298552 5.827820 3.491516 9.117385 39 H 6.625729 8.681477 4.887610 3.492189 7.495616 40 H 5.167623 7.239040 2.525543 5.645373 6.259343 41 H 4.124463 4.413221 4.937119 10.679495 4.471874 42 H 7.022379 6.023881 8.283279 14.882795 6.958298 43 H 6.649758 5.943909 7.440748 14.656556 6.866979 44 H 3.262976 3.968352 4.036773 10.874999 4.124969 45 H 2.523326 4.196289 2.737937 9.113430 3.756741 46 H 5.645632 6.911387 3.002057 9.651221 6.644056 47 H 6.656614 7.875682 3.486475 10.576329 7.732707 48 H 6.074278 6.860998 4.184696 11.331194 6.938537 11 12 13 14 15 11 C 0.000000 12 C 2.522568 0.000000 13 C 3.346544 1.553546 0.000000 14 C 4.760498 2.549198 1.563814 0.000000 15 C 5.839462 3.921322 2.560330 1.535523 0.000000 16 C 5.443295 2.968114 2.521179 1.506487 2.487520 17 C 7.221035 4.774987 4.810105 3.917145 4.683931 18 C 6.669182 4.355470 4.256073 3.668853 4.359588 19 C 10.331938 8.891900 8.888453 8.909144 9.276928 20 C 7.373765 5.318994 5.260993 4.931325 5.494994 21 C 8.342180 6.338842 6.491669 6.137483 6.787014 22 C 9.213278 7.410401 7.553665 7.333933 7.902454 23 C 9.217107 7.603750 7.587296 7.527944 7.942409 24 C 8.350325 6.780124 6.569378 6.589064 6.879122 25 C 7.385983 5.594995 5.321901 5.229721 5.568037 26 C 3.218437 2.512429 1.526214 2.538103 3.003418 27 C 3.607052 3.567907 2.533196 3.629227 3.682203 28 C 4.238252 4.702653 3.806459 4.778902 4.684741 29 C 4.539403 5.064513 4.351075 5.133809 5.125860 30 C 4.231234 4.383463 3.849087 4.427634 4.658517 31 C 3.574270 3.107866 2.562990 3.125126 3.624821 32 H 3.132003 4.461962 5.200751 6.636751 7.616034 33 H 1.080475 2.854645 3.539815 4.812814 5.838627 34 H 4.377607 2.656056 1.924528 2.487154 3.074813 35 H 4.871857 2.749796 2.166428 1.092093 2.154453 36 H 8.144857 5.732939 5.869111 4.953803 5.683849 37 H 8.580010 6.488199 6.780996 6.303496 7.067018 38 H 10.040774 8.262644 8.510007 8.263282 8.882828 39 H 8.604213 7.243370 6.914060 7.064263 7.216143 40 H 6.853852 5.129680 4.619117 4.608333 4.789383 41 H 3.915200 3.808168 2.725525 3.871107 3.833043 42 H 5.362852 6.109100 5.433931 6.185439 6.093677 43 H 4.885419 5.066526 4.698381 5.102243 5.371532 44 H 2.732931 1.090353 2.190400 2.807528 4.226523 45 H 3.308874 1.090309 2.180503 2.762176 4.198962 46 H 6.024585 4.220798 2.782024 2.169597 1.092041 47 H 6.795327 4.715265 3.510894 2.171463 1.092339 48 H 5.800547 4.242328 2.824964 2.173994 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226575 1.365996 0.000000 19 C 7.734822 6.613626 5.702108 0.000000 20 C 3.596591 2.537501 1.474661 4.227528 0.000000 21 C 4.716941 3.034764 2.503541 3.719562 1.400267 22 C 5.972928 4.411635 3.775456 2.453546 2.420892 23 C 6.316421 5.202697 4.266716 1.435399 2.792129 24 C 5.538520 4.939383 3.764805 2.453713 2.421045 25 C 4.155919 3.756647 2.486852 3.720010 1.399883 26 C 3.866635 6.243103 5.748415 10.258282 6.749348 27 C 4.882096 7.240684 6.554605 10.497410 7.363569 28 C 6.137768 8.534589 7.908649 11.833158 8.745069 29 C 6.585755 8.991471 8.551204 12.878949 9.538973 30 C 5.874286 8.214374 7.955390 12.693615 9.079849 31 C 4.527915 6.848560 6.598322 11.451031 7.747338 32 H 6.813661 8.023996 7.122032 8.900617 7.202726 33 H 5.697548 7.608511 7.193720 11.236575 8.050630 34 H 2.451877 4.194112 3.174405 7.071568 3.771510 35 H 2.120061 4.267426 4.329178 9.789919 5.699111 36 H 3.489652 1.079782 2.208834 6.611512 2.940150 37 H 4.822927 2.753583 2.729265 4.584714 2.161176 38 H 6.859478 5.077077 4.648566 2.675493 3.403656 39 H 6.179938 5.875697 4.633362 2.675741 3.403999 40 H 3.778782 4.023069 2.686557 4.593474 2.150983 41 H 4.903931 7.143094 6.282978 9.739297 6.904862 42 H 7.650927 10.059273 9.629029 13.897540 10.610847 43 H 6.517967 8.773626 8.655073 13.585546 9.854617 44 H 3.355938 5.095338 4.951097 9.787927 6.059475 45 H 2.579907 3.931286 3.509504 8.030061 4.423791 46 H 2.771847 4.805653 4.202240 8.590241 5.102667 47 H 2.697366 4.500994 4.416651 9.468425 5.611629 48 H 3.440359 5.716442 5.412413 10.249438 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407630 1.399706 0.000000 24 C 2.789319 2.426796 1.399165 0.000000 25 C 2.414441 2.789195 2.407535 1.386115 0.000000 26 C 8.005691 9.042174 8.997665 7.904344 6.702259 27 C 8.678446 9.580589 9.336919 8.131085 7.056052 28 C 10.061643 10.963862 10.697361 9.471355 8.420767 29 C 10.818127 11.820038 11.680379 10.509806 9.377704 30 C 10.293839 11.396325 11.419272 10.342794 9.121025 31 C 8.937406 10.064354 10.147531 9.121719 7.867519 32 H 7.961340 8.395322 8.119560 7.370440 6.881794 33 H 9.047483 10.006196 10.069088 9.184755 8.137066 34 H 5.091000 5.977796 5.817836 4.708830 3.526261 35 H 6.793439 8.061504 8.385659 7.534635 6.162413 36 H 2.942715 4.262095 5.272511 5.281666 4.281420 37 H 1.084389 2.133379 3.385673 3.873475 3.402033 38 H 2.146806 1.083856 2.157657 3.408594 3.873026 39 H 3.873292 3.408699 2.157096 1.083980 2.147617 40 H 3.395747 3.872747 3.390704 2.142393 1.083569 41 H 8.238408 9.025617 8.650021 7.391453 6.418268 42 H 11.896110 12.886865 12.719180 11.528950 10.418790 43 H 11.021640 12.176301 12.282578 11.252410 9.997893 44 H 6.996788 8.149170 8.469523 7.717692 6.493519 45 H 5.342060 6.429432 6.724893 6.024601 4.851958 46 H 6.461419 7.448570 7.318902 6.159253 4.927781 47 H 6.816968 7.974577 8.117448 7.144987 5.828597 48 H 7.844015 8.946140 8.937900 7.824505 6.542449 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405784 1.385295 0.000000 29 C 2.825261 2.428921 1.384932 0.000000 30 C 2.443041 2.785956 2.380678 1.390391 0.000000 31 C 1.394888 2.378953 2.720457 2.394091 1.384324 32 H 5.558223 5.490816 6.267428 7.034497 7.088279 33 H 3.051186 3.546741 3.921496 3.901638 3.445969 34 H 3.196716 3.609191 4.993508 5.876989 5.634870 35 H 2.758586 4.040274 4.998818 5.055959 4.099728 36 H 7.296757 8.315883 9.604764 10.031295 9.209726 37 H 8.304532 9.118019 10.486872 11.129006 10.480384 38 H 10.013502 10.596738 11.980904 12.806967 12.337538 39 H 8.131288 8.173566 9.460735 10.591961 10.566589 40 H 5.897855 6.136848 7.479802 8.485601 8.319926 41 H 2.146072 1.081636 2.145966 3.402894 3.867485 42 H 3.908240 3.404925 2.147745 1.083160 2.162186 43 H 3.410152 3.868847 3.377201 2.162169 1.083382 44 H 2.753128 3.993540 4.929180 4.988502 4.059698 45 H 3.461365 4.469065 5.690009 6.121755 5.431177 46 H 3.332340 3.678268 4.770343 5.475741 5.247929 47 H 4.010074 4.742890 5.666506 5.989648 5.425164 48 H 2.668706 3.205909 3.956521 4.270588 3.875122 31 32 33 34 35 31 C 0.000000 32 H 6.397761 0.000000 33 H 2.983432 4.162820 0.000000 34 H 4.434684 5.028309 4.942505 0.000000 35 H 2.824074 7.125508 4.716701 3.490139 0.000000 36 H 7.846241 8.838313 8.537072 5.234394 5.212474 37 H 9.101749 8.419018 9.218686 5.621479 6.806428 38 H 10.990909 9.141911 10.837701 6.998510 8.928245 39 H 9.422028 7.418247 9.465376 4.995610 8.072060 40 H 7.124463 6.528502 7.565276 2.751835 5.623851 41 H 3.367034 5.153533 4.130547 3.169729 4.522711 42 H 3.386794 7.792606 4.663602 6.930424 6.063220 43 H 2.135630 7.880686 3.960657 6.556432 4.572463 44 H 2.822166 5.161146 2.694950 3.634037 2.562027 45 H 4.114037 4.606188 3.796167 2.540305 3.070514 46 H 4.258741 7.390723 6.181580 2.646987 3.061425 47 H 4.432424 8.586991 6.758087 3.887847 2.512335 48 H 3.076385 7.832977 5.641219 3.742154 2.473972 36 37 38 39 40 36 H 0.000000 37 H 2.336664 0.000000 38 H 4.726942 2.457280 0.000000 39 H 6.292006 4.957414 4.303623 0.000000 40 H 4.747613 4.298183 4.956586 2.472013 0.000000 41 H 8.218829 8.789475 10.064076 7.331458 5.454374 42 H 11.095219 12.212071 13.878308 11.570318 9.506974 43 H 9.719949 11.124512 13.085763 11.528578 9.238286 44 H 5.985361 7.000189 8.945315 8.242415 6.076100 45 H 4.836740 5.447831 7.241383 6.599112 4.561786 46 H 5.816516 6.898943 8.475482 6.380465 4.040457 47 H 5.392965 7.007385 8.908356 7.555960 5.157795 48 H 6.714259 8.125790 9.936617 8.085466 5.700026 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950461 2.518381 0.000000 44 H 4.476402 5.985470 4.539446 0.000000 45 H 4.538440 7.176927 6.087824 1.771899 0.000000 46 H 3.517885 6.435558 6.082342 4.762059 4.411766 47 H 4.911754 6.909041 6.005557 4.906314 4.853291 48 H 3.563983 5.171768 4.573235 4.423863 4.756489 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774686 1.771122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318808 0.0729689 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4629748932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4205183607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000031 0.000004 0.000018 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3659 3657. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2266 859. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000002202 0.000004889 0.000002400 2 9 0.000001607 0.000001552 0.000000945 3 9 -0.000005401 -0.000000197 0.000000891 4 8 -0.000006891 -0.000007696 0.000003257 5 7 -0.000004970 0.000000553 0.000005631 6 7 0.000003179 -0.000000609 -0.000000763 7 7 -0.000002379 -0.000001141 0.000004518 8 7 -0.000000302 0.000003159 -0.000001278 9 7 0.000000460 -0.000003536 -0.000002199 10 6 0.000002874 -0.000003890 -0.000004644 11 6 0.000009033 -0.000002241 -0.000006241 12 6 0.000002223 0.000001947 0.000002709 13 6 0.000002659 0.000002947 -0.000000635 14 6 -0.000002095 0.000000216 0.000000560 15 6 -0.000003335 0.000003917 0.000001847 16 6 0.000004905 -0.000006010 0.000007173 17 6 -0.000002754 0.000000685 0.000000496 18 6 -0.000004932 0.000002998 -0.000007165 19 6 0.000001618 -0.000003310 0.000004229 20 6 0.000001530 0.000001219 0.000001448 21 6 0.000001531 -0.000002209 0.000006189 22 6 -0.000004110 0.000001792 -0.000002967 23 6 -0.000001010 -0.000000843 -0.000006814 24 6 -0.000003566 -0.000001060 -0.000003015 25 6 0.000005925 -0.000003303 -0.000004161 26 6 0.000002142 -0.000000774 -0.000002957 27 6 -0.000001887 -0.000000433 0.000001852 28 6 0.000006737 -0.000003957 -0.000001219 29 6 -0.000003036 0.000003525 -0.000001882 30 6 -0.000001764 0.000001281 0.000005576 31 6 -0.000001956 0.000002307 -0.000001534 32 1 0.000001372 -0.000001233 -0.000000694 33 1 0.000002465 0.000000621 0.000000610 34 1 0.000005811 0.000003343 -0.000005416 35 1 -0.000002647 0.000001458 0.000000113 36 1 0.000001417 0.000000444 0.000002661 37 1 0.000001200 0.000000196 -0.000000318 38 1 0.000000543 -0.000001226 0.000001056 39 1 0.000000083 -0.000002783 -0.000002266 40 1 -0.000001786 -0.000000731 -0.000000532 41 1 -0.000000722 0.000001048 -0.000000526 42 1 -0.000000456 0.000000721 -0.000000515 43 1 -0.000000449 0.000001155 0.000001673 44 1 0.000000331 -0.000001207 0.000001271 45 1 0.000002440 0.000001487 -0.000000282 46 1 -0.000000773 0.000000884 0.000000531 47 1 -0.000001615 0.000002961 0.000001325 48 1 -0.000001048 0.000001085 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009033 RMS 0.000003025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007812 RMS 0.000001668 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= 1.33D-09 DEPred=-1.35D-09 R=-9.87D-01 Trust test=-9.87D-01 RLast= 7.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00102 0.00208 0.00349 Eigenvalues --- 0.00510 0.00616 0.00692 0.00900 0.00958 Eigenvalues --- 0.01466 0.01576 0.01668 0.01729 0.01752 Eigenvalues --- 0.01916 0.01974 0.02042 0.02080 0.02108 Eigenvalues --- 0.02157 0.02177 0.02191 0.02216 0.02239 Eigenvalues --- 0.02328 0.02356 0.02490 0.02577 0.02646 Eigenvalues --- 0.02804 0.03147 0.03459 0.04033 0.04176 Eigenvalues --- 0.04460 0.04500 0.04860 0.05196 0.05309 Eigenvalues --- 0.05463 0.05542 0.05675 0.06030 0.06745 Eigenvalues --- 0.07142 0.07686 0.08152 0.08608 0.09458 Eigenvalues --- 0.11291 0.11418 0.12753 0.13169 0.13692 Eigenvalues --- 0.14262 0.14345 0.14782 0.15324 0.15635 Eigenvalues --- 0.15787 0.15859 0.15963 0.16200 0.16296 Eigenvalues --- 0.16919 0.18315 0.19163 0.19468 0.19668 Eigenvalues --- 0.19979 0.21349 0.21653 0.21725 0.22090 Eigenvalues --- 0.22463 0.22755 0.23045 0.23392 0.23937 Eigenvalues --- 0.24173 0.24785 0.25179 0.25803 0.26022 Eigenvalues --- 0.26731 0.28077 0.28328 0.29201 0.29985 Eigenvalues --- 0.31133 0.31925 0.32657 0.33159 0.33486 Eigenvalues --- 0.33982 0.34342 0.34463 0.34699 0.34954 Eigenvalues --- 0.35053 0.35249 0.35405 0.35458 0.35586 Eigenvalues --- 0.35614 0.35788 0.35927 0.36203 0.36329 Eigenvalues --- 0.36870 0.37147 0.37467 0.38746 0.39936 Eigenvalues --- 0.40604 0.40831 0.41155 0.42995 0.43321 Eigenvalues --- 0.44390 0.44500 0.44870 0.46175 0.46993 Eigenvalues --- 0.47961 0.48178 0.49088 0.49622 0.50235 Eigenvalues --- 0.50816 0.51958 0.53084 0.54452 0.58931 Eigenvalues --- 0.60609 0.63270 1.23626 Eigenvalue 1 is 1.23D-10 Eigenvector: D67 D65 D63 D76 D5 1 -0.29692 -0.28397 -0.28173 0.24434 0.23021 D75 D74 D27 D7 D6 1 0.21484 0.19774 -0.19769 0.19418 0.17334 Eigenvalue 2 is 1.08D-05 Eigenvector: D76 D75 D18 D74 D19 1 0.34134 0.25615 0.25596 0.23843 0.23493 D17 D7 D5 D66 D73 1 0.23000 -0.20615 -0.19717 0.15497 0.15325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-1.47297191D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04360 0.08288 0.03109 0.51225 0.33018 Iteration 1 RMS(Cart)= 0.00010989 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 3.27522 0.00000 0.00001 0.00001 0.00003 3.27525 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55973 0.00000 0.00000 0.00001 0.00000 2.55973 R4 2.54169 0.00000 -0.00001 -0.00002 -0.00003 2.54166 R5 2.65427 0.00000 0.00000 -0.00002 -0.00002 2.65425 R6 1.84126 -0.00001 -0.00002 -0.00001 -0.00003 1.84123 R7 2.55561 0.00000 0.00000 0.00000 0.00001 2.55562 R8 2.53999 0.00000 0.00001 0.00000 0.00001 2.54001 R9 2.73586 0.00000 -0.00001 -0.00001 -0.00002 2.73584 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49747 0.00000 -0.00001 -0.00002 -0.00002 2.49745 R13 2.46232 -0.00001 -0.00001 0.00000 -0.00001 2.46231 R14 2.60718 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06039 0.00000 0.00000 0.00001 0.00000 2.06039 R21 2.95518 0.00000 0.00001 -0.00002 -0.00001 2.95517 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84685 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00001 -0.00001 0.00000 2.78671 R32 2.71251 0.00001 0.00002 -0.00001 0.00001 2.71252 R33 2.64612 0.00000 0.00000 -0.00001 0.00000 2.64612 R34 2.64540 0.00000 0.00001 -0.00001 0.00000 2.64540 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 0.00000 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00000 0.00001 0.00000 0.00001 2.61715 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 -0.00001 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 0.00000 -0.00001 -0.00001 1.56336 A2 1.86039 0.00001 0.00003 0.00000 0.00003 1.86041 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11324 0.00000 -0.00003 0.00001 -0.00002 2.11322 A5 2.25528 0.00000 0.00003 -0.00001 0.00002 2.25530 A6 1.78843 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00001 0.00001 0.00001 1.78574 A8 1.95762 0.00000 -0.00001 0.00000 -0.00001 1.95761 A9 2.00887 0.00000 0.00000 -0.00001 -0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00001 0.00000 0.00001 2.14438 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90041 0.00000 0.00003 0.00000 0.00003 1.90045 A17 1.86049 0.00000 -0.00002 0.00001 -0.00001 1.86048 A18 1.93144 0.00000 -0.00002 -0.00002 -0.00003 1.93140 A19 1.91787 0.00000 0.00001 -0.00001 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 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1.98480 A40 2.14657 0.00000 -0.00002 -0.00002 -0.00003 2.14653 A41 2.15174 0.00000 0.00001 0.00002 0.00002 2.15176 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10963 0.00000 0.00003 0.00001 0.00003 2.10967 A44 2.24738 0.00000 -0.00002 -0.00001 -0.00003 2.24736 A45 1.99293 0.00000 0.00002 0.00000 0.00002 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20843 A48 2.11335 0.00000 -0.00001 0.00001 -0.00001 2.11335 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10034 0.00000 -0.00001 -0.00001 -0.00002 2.10032 A53 2.07641 0.00000 0.00001 0.00001 0.00002 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00001 0.00001 2.09915 A56 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A57 2.09187 0.00000 -0.00002 0.00001 -0.00001 2.09186 A58 2.09276 0.00000 0.00001 0.00000 0.00002 2.09278 A59 2.09855 0.00000 0.00001 -0.00001 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00001 0.00001 2.08782 A61 2.09581 0.00000 0.00000 -0.00001 -0.00001 2.09580 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08531 0.00000 -0.00001 -0.00001 -0.00001 2.08530 A65 2.09150 0.00000 0.00001 0.00001 0.00002 2.09152 A66 2.09929 0.00000 0.00000 -0.00001 -0.00001 2.09928 A67 2.13975 0.00000 -0.00001 0.00001 0.00000 2.13975 A68 2.04374 0.00000 0.00001 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00001 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 A74 2.13831 0.00000 -0.00001 -0.00001 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 -0.00001 0.00000 -0.00001 2.10265 A77 2.11857 0.00000 0.00001 0.00000 0.00001 2.11858 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00001 2.11823 A80 2.08330 0.00000 0.00000 0.00000 -0.00001 2.08329 A81 2.08373 0.00000 0.00000 0.00000 0.00001 2.08374 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14155 A85 3.14181 0.00000 0.00001 -0.00002 -0.00001 3.14180 D1 0.00031 0.00000 -0.00003 0.00001 -0.00002 0.00029 D2 3.12758 0.00000 0.00000 -0.00003 -0.00004 3.12754 D3 0.00803 0.00000 0.00002 -0.00002 0.00000 0.00803 D4 -3.11318 0.00000 0.00002 -0.00001 0.00001 -3.11317 D5 1.26629 0.00000 -0.00021 -0.00008 -0.00029 1.26601 D6 -0.84702 0.00000 -0.00021 -0.00006 -0.00027 -0.84729 D7 -2.94815 0.00000 -0.00020 -0.00007 -0.00027 -2.94842 D8 0.00500 0.00000 0.00003 0.00000 0.00003 0.00503 D9 3.08681 0.00000 -0.00005 -0.00002 -0.00007 3.08674 D10 -0.00595 0.00000 -0.00005 0.00001 -0.00004 -0.00600 D11 -3.13995 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1.36145 D67 0.30966 0.00000 0.00001 0.00007 0.00008 0.30973 D68 -2.84763 0.00000 0.00003 0.00002 0.00006 -2.84757 D69 -0.01464 0.00000 -0.00002 0.00003 0.00001 -0.01463 D70 3.13764 0.00000 -0.00002 0.00003 0.00001 3.13765 D71 3.10451 0.00000 -0.00001 0.00001 0.00001 3.10452 D72 -0.02639 0.00000 -0.00001 0.00002 0.00001 -0.02639 D73 2.83195 0.00000 -0.00007 -0.00005 -0.00012 2.83183 D74 -0.30737 0.00000 -0.00008 -0.00006 -0.00015 -0.30752 D75 -0.32082 0.00000 -0.00006 -0.00006 -0.00012 -0.32094 D76 2.82304 0.00000 -0.00008 -0.00007 -0.00014 2.82290 D77 3.13270 0.00000 -0.00001 0.00000 -0.00001 3.13268 D78 -0.02736 0.00000 -0.00002 -0.00003 -0.00005 -0.02741 D79 -0.01115 0.00000 0.00000 0.00001 0.00001 -0.01114 D80 3.11197 0.00000 0.00000 -0.00003 -0.00003 3.11195 D81 -3.13634 0.00000 0.00002 0.00001 0.00003 -3.13632 D82 -0.00132 0.00000 0.00001 0.00001 0.00002 -0.00130 D83 0.00747 0.00000 0.00001 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00729 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-0.00001 0.00181 D104 3.13887 0.00000 -0.00004 -0.00002 -0.00005 3.13882 D105 -0.02204 0.00000 0.00001 -0.00003 -0.00002 -0.02207 D106 3.10883 0.00000 -0.00001 -0.00002 -0.00003 3.10880 D107 -3.13282 0.00000 0.00002 -0.00001 0.00001 -3.13281 D108 -0.00195 0.00000 0.00001 -0.00001 0.00000 -0.00194 D109 3.13909 0.00000 0.00002 -0.00001 0.00001 3.13910 D110 -0.00050 0.00000 0.00002 -0.00001 0.00001 -0.00049 D111 0.00207 0.00000 0.00004 0.00002 0.00005 0.00212 D112 -3.13752 0.00000 0.00004 0.00002 0.00005 -3.13747 D113 -3.14038 0.00000 -0.00001 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00001 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00071 0.00000 -0.00001 0.00001 0.00000 0.00071 D118 3.14115 0.00000 0.00001 0.00001 0.00001 3.14116 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14037 D120 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D121 3.13174 0.00000 -0.00001 0.00000 -0.00001 3.13174 D122 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00069 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.875447D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927856 6.677678 2 9 0 -2.006182 10.812529 2.835479 3 9 0 2.413229 9.468325 0.000890 4 8 0 1.073027 8.393401 4.472314 5 7 0 1.116834 11.170605 5.083965 6 7 0 2.152657 10.907570 5.912701 7 7 0 2.697462 12.553356 4.460918 8 7 0 -0.511468 7.358140 6.486422 9 7 0 3.789990 4.281119 11.978001 10 6 0 3.071296 11.761313 5.500626 11 6 0 1.461762 12.147129 4.227187 12 6 0 -0.104903 10.396320 5.145678 13 6 0 -0.064356 9.169088 4.193958 14 6 0 -1.365200 8.319727 4.372545 15 6 0 -1.374019 7.104567 3.433859 16 6 0 -1.499516 7.859506 5.800718 17 6 0 -2.209290 7.235558 8.040802 18 6 0 -0.891014 7.006889 7.765487 19 6 0 2.997870 4.743466 11.267997 20 6 0 0.109584 6.428513 8.681408 21 6 0 -0.108387 6.397951 10.064268 22 6 0 0.832860 5.842968 10.916293 23 6 0 2.017444 5.315439 10.389363 24 6 0 2.251104 5.348142 9.010235 25 6 0 1.300380 5.901961 8.167188 26 6 0 0.063028 9.652204 2.751838 27 6 0 1.188628 9.324919 1.997872 28 6 0 1.314235 9.798909 0.702260 29 6 0 0.354209 10.599544 0.106117 30 6 0 -0.774416 10.932172 0.846901 31 6 0 -0.898425 10.457624 2.141413 32 1 0 4.042961 11.818957 5.970502 33 1 0 0.790948 12.526766 3.470019 34 1 0 0.903531 7.945518 5.320843 35 1 0 -2.219663 8.957471 4.136227 36 1 0 -2.757837 7.021938 8.946006 37 1 0 -1.011480 6.825105 10.486004 38 1 0 0.658312 5.824807 11.985849 39 1 0 3.169689 4.939510 8.604973 40 1 0 1.475076 5.923549 7.098013 41 1 0 1.961685 8.704687 2.431035 42 1 0 0.486893 10.952874 -0.909161 43 1 0 -1.557533 11.555501 0.432288 44 1 0 -0.946588 11.044978 4.901388 45 1 0 -0.209758 10.061719 6.178065 46 1 0 -0.495093 6.482290 3.615023 47 1 0 -2.270842 6.503534 3.600210 48 1 0 -1.365184 7.426996 2.390295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904839 0.000000 3 F 8.728047 5.419684 0.000000 4 O 4.648886 4.244165 4.790118 0.000000 5 N 5.472228 3.864859 5.515074 2.844099 0.000000 6 N 5.995053 5.174385 6.090060 3.092145 1.352376 7 N 7.660909 5.272267 5.430475 4.465887 2.190565 8 N 2.553170 5.243697 7.420839 2.763878 4.376430 9 N 9.348783 12.642809 13.124548 8.979314 10.106360 10 C 7.270168 5.812398 5.994826 4.048868 2.083858 11 C 6.606906 3.967952 5.093414 3.781755 1.344114 12 C 4.096448 3.020780 5.802672 2.419219 1.447745 13 C 4.035580 2.883930 4.879527 1.404568 2.488653 14 C 2.848968 2.997915 5.891279 2.441379 3.846312 15 C 3.717654 3.808762 5.631685 2.954237 5.045776 16 C 1.733186 4.215411 7.178849 2.944092 4.280467 17 C 1.717973 6.319127 9.539031 4.984808 5.940588 18 C 2.539575 6.327043 8.790088 4.077359 5.344020 19 C 8.191503 11.531757 12.231671 7.950368 9.115298 20 C 3.986025 7.607296 9.481489 4.743994 6.036853 21 C 4.704256 8.680179 10.819303 6.053718 7.005912 22 C 6.078575 9.902335 11.609771 6.934497 7.904454 23 C 6.760540 10.171958 11.194797 6.736263 7.952441 24 C 6.292484 9.279635 9.908102 5.590545 7.113596 25 C 4.975457 7.967067 8.980301 4.462181 6.107255 26 C 5.265388 2.373811 3.622840 2.358966 2.975712 27 C 6.429430 3.622345 2.346945 2.646498 3.596620 28 C 7.599861 4.074705 1.344988 4.030749 4.595634 29 C 7.843882 3.614724 2.351657 4.944435 5.068203 30 C 6.924273 2.342222 3.608277 4.796042 4.646115 31 C 5.600381 1.354552 4.065416 3.685206 3.637062 32 H 8.071192 6.887190 6.619499 4.774883 3.125464 33 H 6.764361 3.341434 4.901093 4.262496 2.133119 34 H 4.125955 4.781549 5.735854 0.974335 3.240801 35 H 2.849032 2.275689 6.231025 3.357519 4.114412 36 H 2.453824 7.229945 10.617901 6.047342 6.865848 37 H 4.432318 8.684441 11.342524 6.555089 7.252249 38 H 6.777232 10.756681 12.648881 7.951281 8.742071 39 H 7.114929 9.724662 9.752570 5.779639 7.445687 40 H 4.914953 7.361418 7.988412 3.627135 5.631725 41 H 6.571559 4.511158 2.587013 2.247984 3.719216 42 H 8.878054 4.500828 2.596700 5.987882 6.030074 43 H 7.363763 2.555117 4.506591 5.765460 5.379450 44 H 4.130262 2.333399 6.147282 3.360626 2.075289 45 H 3.542440 3.868298 6.737185 2.708949 2.046101 46 H 4.208155 4.652101 5.516947 2.616542 5.170724 47 H 3.467114 4.384325 6.609509 3.938733 5.954782 48 H 4.613240 3.474321 4.914539 3.348674 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474949 6.433519 0.000000 9 N 9.131187 11.230764 7.624174 0.000000 10 C 1.320069 1.359440 5.761590 9.920999 0.000000 11 C 2.203361 1.321592 5.650858 11.285826 2.088324 12 C 2.438498 3.602076 3.345658 9.962254 3.475259 13 C 3.300234 4.376320 2.955475 9.966922 4.273093 14 C 4.630802 5.868275 2.474264 10.036398 5.727091 15 C 5.748472 6.879034 3.182206 10.375028 6.761481 16 C 4.758319 6.437540 1.302996 8.884963 6.017181 17 C 6.085973 8.072841 2.305152 7.760258 7.404022 18 C 5.283186 7.386517 1.379652 6.861989 6.590451 19 C 8.209126 10.364408 6.481931 1.159881 9.083949 20 C 5.648171 7.875491 2.463306 5.387412 6.879526 21 C 6.533336 8.784038 3.726314 4.831221 7.726763 22 C 7.240717 9.496205 4.871008 3.508734 8.328676 23 C 7.164545 9.380636 5.079466 2.595285 8.158410 24 C 6.364876 8.532915 4.247532 3.509180 7.356551 25 C 5.555647 7.741404 2.868488 4.831933 6.676729 26 C 3.991685 4.275264 4.420395 11.307559 4.588447 27 C 4.331284 4.331972 5.187064 11.480852 4.663661 28 C 5.392660 4.860845 6.538125 12.795222 5.473811 29 C 6.086519 5.317190 7.208633 13.880515 6.150853 30 C 5.850700 5.267190 6.681844 13.746697 6.093777 31 C 4.871773 4.764725 5.351228 12.525531 5.361212 32 H 2.099337 2.151407 6.395927 9.642253 1.080852 33 H 3.231523 2.148810 6.124514 12.221731 3.147899 34 H 3.268694 5.018947 1.925048 8.128790 4.392245 35 H 5.106460 6.100323 3.316506 10.930582 6.141446 36 H 6.957875 8.970668 3.347948 7.718751 8.265054 37 H 6.898795 9.103339 4.065808 5.634894 8.117216 38 H 8.059198 10.298354 5.827795 3.491480 9.117166 39 H 6.625739 8.681408 4.887631 3.492216 7.495575 40 H 5.167644 7.238981 2.525559 5.645413 6.259317 41 H 4.124460 4.412942 4.937189 10.679663 4.471754 42 H 7.022437 6.023779 8.283326 14.882933 6.958310 43 H 6.649831 5.943951 7.440742 14.656607 6.867056 44 H 3.262967 3.968415 4.036637 10.874898 4.124998 45 H 2.523268 4.196281 2.737782 9.113319 3.756708 46 H 5.645618 6.911280 3.002051 9.651243 6.643998 47 H 6.656612 7.875609 3.486541 10.576398 7.732674 48 H 6.074286 6.860915 4.184714 11.331216 6.938503 11 12 13 14 15 11 C 0.000000 12 C 2.522577 0.000000 13 C 3.346471 1.553549 0.000000 14 C 4.760446 2.549181 1.563810 0.000000 15 C 5.839388 3.921303 2.560315 1.535520 0.000000 16 C 5.443241 2.968072 2.521183 1.506493 2.487509 17 C 7.221067 4.774998 4.810145 3.917144 4.683883 18 C 6.669122 4.355412 4.256088 3.668848 4.359568 19 C 10.331837 8.891836 8.888497 8.909168 9.276957 20 C 7.373672 5.318918 5.261009 4.931326 5.494989 21 C 8.342057 6.338729 6.491662 6.137467 6.787006 22 C 9.213148 7.410290 7.553665 7.333923 7.902453 23 C 9.217005 7.603679 7.587328 7.527956 7.942421 24 C 8.350259 6.780094 6.569437 6.589092 6.879137 25 C 7.385917 5.594963 5.321953 5.229744 5.568041 26 C 3.218347 2.512445 1.526217 2.538114 3.003450 27 C 3.606843 3.567885 2.533189 3.629259 3.682280 28 C 4.238043 4.702639 3.806461 4.778948 4.684850 29 C 4.539263 5.064510 4.351074 5.133843 5.125963 30 C 4.231187 4.383477 3.849083 4.427647 4.658587 31 C 3.574264 3.107901 2.562995 3.125130 3.624858 32 H 3.132001 4.461950 5.200766 6.636737 7.616016 33 H 1.080472 2.854677 3.539723 4.812765 5.838547 34 H 4.377355 2.655946 1.924525 2.487255 3.074921 35 H 4.871867 2.749817 2.166441 1.092095 2.154457 36 H 8.144928 5.732975 5.869161 4.953810 5.683796 37 H 8.579840 6.488030 6.780939 6.303442 7.066986 38 H 10.040624 8.262516 8.509996 8.263270 8.882832 39 H 8.604172 7.243372 6.914146 7.064313 7.216175 40 H 6.853814 5.129681 4.619189 4.608363 4.789381 41 H 3.914907 3.808110 2.725511 3.871152 3.833140 42 H 5.362713 6.109096 5.433930 6.185478 6.093790 43 H 4.885430 5.066546 4.698373 5.102241 5.371584 44 H 2.733026 1.090353 2.190378 2.807473 4.226485 45 H 3.308902 1.090309 2.180507 2.762152 4.198918 46 H 6.024485 4.220756 2.782010 2.169584 1.092044 47 H 6.795263 4.715247 3.510882 2.171462 1.092339 48 H 5.800470 4.242327 2.824932 2.174002 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734813 6.613609 5.702112 0.000000 20 C 3.596572 2.537495 1.474662 4.227531 0.000000 21 C 4.716910 3.034764 2.503538 3.719559 1.400266 22 C 5.972898 4.411625 3.775451 2.453542 2.420888 23 C 6.316404 5.202680 4.266715 1.435404 2.792127 24 C 5.538511 4.939358 3.764804 2.453728 2.421040 25 C 4.155910 3.756627 2.486853 3.720026 1.399884 26 C 3.866649 6.243136 5.748440 10.258361 6.749382 27 C 4.882130 7.240738 6.554659 10.497537 7.363638 28 C 6.137813 8.534647 7.908709 11.833297 8.745145 29 C 6.585786 8.991505 8.551240 12.879059 9.539023 30 C 5.874295 8.214379 7.955392 12.693678 9.079863 31 C 4.527918 6.848567 6.598321 11.451081 7.747346 32 H 6.813599 8.023985 7.121943 8.900462 7.202593 33 H 5.697517 7.608572 7.193684 11.236490 8.050561 34 H 2.452002 4.194267 3.174540 7.071636 3.771612 35 H 2.120063 4.267412 4.329158 9.789925 5.699097 36 H 3.489660 1.079783 2.208818 6.611448 2.940114 37 H 4.822870 2.753585 2.729244 4.584717 2.161166 38 H 6.859452 5.077082 4.648569 2.675470 3.403659 39 H 6.179943 5.875674 4.633368 2.675753 3.403999 40 H 3.778770 4.023030 2.686546 4.593502 2.150975 41 H 4.903979 7.143169 6.283056 9.739448 6.904956 42 H 7.650962 10.059308 9.629068 13.897659 10.610902 43 H 6.517959 8.773608 8.655052 13.585585 9.854607 44 H 3.355854 5.095294 4.950992 9.787825 6.059357 45 H 2.579846 3.931298 3.509417 8.029950 4.423675 46 H 2.771795 4.805560 4.202178 8.590245 5.102625 47 H 2.697377 4.500946 4.416653 9.468480 5.611652 48 H 3.440362 5.716415 5.412394 10.249447 6.538350 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407630 1.399708 0.000000 24 C 2.789316 2.426793 1.399164 0.000000 25 C 2.414445 2.789199 2.407540 1.386116 0.000000 26 C 8.005696 9.042192 8.997725 7.904439 6.702342 27 C 8.678487 9.580646 9.337022 8.131227 7.056174 28 C 10.061687 10.963925 10.697475 9.471510 8.420900 29 C 10.818139 11.820068 11.680465 10.509936 9.377814 30 C 10.293813 11.396314 11.419315 10.342881 9.121097 31 C 8.937378 10.064339 10.147564 9.121791 7.867578 32 H 7.961150 8.395119 8.119408 7.370358 6.881717 33 H 9.047391 10.006093 10.069004 9.184699 8.137012 34 H 5.091073 5.977857 5.817905 4.708921 3.526372 35 H 6.793401 8.061472 8.385654 7.534652 6.162427 36 H 2.942695 4.262055 5.272450 5.281591 4.281359 37 H 1.084389 2.133386 3.385678 3.873470 3.402029 38 H 2.146811 1.083858 2.157652 3.408588 3.873032 39 H 3.873290 3.408695 2.157090 1.083981 2.147622 40 H 3.395744 3.872750 3.390714 2.142406 1.083568 41 H 8.238475 9.025701 8.650150 7.391619 6.418415 42 H 11.896126 12.886900 12.719273 11.529089 10.418906 43 H 11.021587 12.176263 12.282597 11.252476 9.997944 44 H 6.996626 8.149014 8.469414 7.717630 6.493454 45 H 5.341914 6.429286 6.724778 6.024520 4.851878 46 H 6.461378 7.448539 7.318884 6.159237 4.927749 47 H 6.816994 7.974609 8.117485 7.145019 5.828620 48 H 7.843999 8.946126 8.937893 7.824499 6.542435 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405787 1.385299 0.000000 29 C 2.825257 2.428922 1.384938 0.000000 30 C 2.443034 2.785953 2.380686 1.390394 0.000000 31 C 1.394888 2.378953 2.720465 2.394089 1.384317 32 H 5.558280 5.490831 6.267449 7.034549 7.088356 33 H 3.051025 3.546434 3.921164 3.901380 3.445844 34 H 3.196718 3.609177 4.993500 5.876987 5.634870 35 H 2.758599 4.040301 4.998858 5.055987 4.099737 36 H 7.296800 8.315941 9.604826 10.031337 9.209744 37 H 8.304479 9.118000 10.486854 11.128951 10.480291 38 H 10.013506 10.596778 11.980948 12.806976 12.337506 39 H 8.131421 8.173750 9.460937 10.592141 10.566722 40 H 5.897965 6.137003 7.479969 8.485746 8.320031 41 H 2.146067 1.081635 2.145967 3.402897 3.867482 42 H 3.908237 3.404925 2.147745 1.083161 2.162194 43 H 3.410142 3.868844 3.377211 2.162175 1.083382 44 H 2.753126 3.993514 4.929166 4.988497 4.059708 45 H 3.461379 4.469045 5.689996 6.121753 5.431191 46 H 3.332408 3.678401 4.770515 5.475903 5.248044 47 H 4.010088 4.742956 5.666602 5.989731 5.425203 48 H 2.668719 3.205943 3.956605 4.270696 3.875220 31 32 33 34 35 31 C 0.000000 32 H 6.397847 0.000000 33 H 2.983375 4.162811 0.000000 34 H 4.434693 5.028082 4.942272 0.000000 35 H 2.824077 7.125527 4.716724 3.490230 0.000000 36 H 7.846263 8.838318 8.537180 5.234541 5.212475 37 H 9.101658 8.418770 9.218553 5.621520 6.806347 38 H 10.990876 9.141667 10.837583 6.998561 8.928208 39 H 9.422141 7.418209 9.465337 4.995705 8.072101 40 H 7.124551 6.528487 7.565239 2.751973 5.623874 41 H 3.367032 5.153467 4.130182 3.169703 4.522749 42 H 3.386795 7.792656 4.663347 6.930420 6.063252 43 H 2.135618 7.880784 3.960622 6.556431 4.572455 44 H 2.822192 5.161167 2.695096 3.633942 2.562007 45 H 4.114069 4.606146 3.796232 2.540186 3.070535 46 H 4.258812 7.390685 6.181474 2.647075 3.061423 47 H 4.432431 8.586973 6.758020 3.887999 2.512318 48 H 3.076445 7.832959 5.641132 3.742198 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336686 0.000000 38 H 4.726928 2.457304 0.000000 39 H 6.291929 4.957411 4.303613 0.000000 40 H 4.747535 4.298168 4.956591 2.472038 0.000000 41 H 8.218904 8.789486 10.064143 7.331667 5.454558 42 H 11.095262 12.212018 13.878320 11.570509 9.507127 43 H 9.719945 11.124389 13.085703 11.528692 9.238371 44 H 5.985350 6.999963 8.945138 8.242391 6.076072 45 H 4.836784 5.447639 7.241225 6.599058 4.561734 46 H 5.816408 6.898881 8.475456 6.380470 4.040418 47 H 5.392907 7.007394 8.908399 7.556004 5.157801 48 H 6.714231 8.125754 9.936610 8.085473 5.700003 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950457 2.518397 0.000000 44 H 4.476344 5.985468 4.539465 0.000000 45 H 4.538385 7.176925 6.087843 1.771898 0.000000 46 H 3.518044 6.435733 6.082438 4.762006 4.411678 47 H 4.911856 6.909136 6.005574 4.906265 4.853255 48 H 3.564017 5.171888 4.573330 4.423868 4.756467 46 47 48 46 H 0.000000 47 H 1.775937 0.000000 48 H 1.774679 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318859 0.0729690 0.0655488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4649573854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4225006480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000113 0.000003 -0.000027 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000003797 0.000002363 0.000003199 2 9 0.000003428 0.000000566 0.000001283 3 9 0.000002596 -0.000002221 -0.000003540 4 8 0.000004896 -0.000001579 -0.000000517 5 7 0.000003529 0.000001729 -0.000000237 6 7 0.000002279 -0.000000286 -0.000000425 7 7 0.000009680 0.000002565 0.000003122 8 7 -0.000000961 0.000001322 -0.000005063 9 7 -0.000001857 -0.000002555 -0.000004426 10 6 0.000000966 -0.000003612 -0.000002866 11 6 -0.000001557 -0.000004279 -0.000000058 12 6 -0.000001924 -0.000001516 -0.000000016 13 6 -0.000002518 0.000003853 -0.000000369 14 6 -0.000003197 -0.000001046 0.000001931 15 6 0.000000132 0.000001144 0.000001676 16 6 -0.000003287 -0.000001197 0.000001735 17 6 -0.000002466 0.000001103 -0.000000670 18 6 -0.000000037 0.000002348 0.000000510 19 6 0.000002157 -0.000002978 0.000002710 20 6 0.000000026 -0.000000739 0.000001045 21 6 0.000001410 0.000000748 0.000004387 22 6 -0.000001835 0.000000312 0.000000787 23 6 -0.000002256 -0.000001172 -0.000004192 24 6 0.000001137 -0.000000891 -0.000005178 25 6 0.000003871 -0.000003186 -0.000000407 26 6 -0.000000742 0.000000880 0.000001828 27 6 0.000002077 0.000001411 -0.000001686 28 6 -0.000006672 0.000000958 0.000004066 29 6 -0.000000514 0.000000130 0.000000313 30 6 -0.000000187 0.000002057 -0.000001190 31 6 -0.000003740 0.000000740 0.000003613 32 1 0.000000916 -0.000002294 -0.000001277 33 1 0.000000208 0.000000163 -0.000000981 34 1 -0.000000306 -0.000003480 0.000002465 35 1 -0.000000835 0.000001334 0.000000045 36 1 -0.000000481 0.000001323 0.000001276 37 1 0.000000580 -0.000000937 0.000001316 38 1 -0.000000592 -0.000000852 -0.000000447 39 1 -0.000001280 -0.000002684 -0.000002747 40 1 0.000000079 -0.000001499 -0.000001069 41 1 -0.000001298 -0.000000722 -0.000001443 42 1 -0.000001320 0.000001171 -0.000000102 43 1 0.000000233 0.000001899 0.000000930 44 1 0.000001266 0.000001871 0.000001712 45 1 0.000002092 0.000001738 -0.000001272 46 1 -0.000003421 0.000001052 0.000000126 47 1 -0.000001622 0.000002534 0.000000924 48 1 -0.000002451 0.000002411 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009680 RMS 0.000002296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007380 RMS 0.000001429 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= -1.64D-09 DEPred=-2.88D-09 R= 5.69D-01 Trust test= 5.69D-01 RLast= 8.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00199 0.00324 0.00346 Eigenvalues --- 0.00451 0.00694 0.00776 0.00944 0.01336 Eigenvalues --- 0.01540 0.01574 0.01669 0.01716 0.01809 Eigenvalues --- 0.01853 0.01984 0.02065 0.02093 0.02132 Eigenvalues --- 0.02146 0.02175 0.02188 0.02220 0.02281 Eigenvalues --- 0.02326 0.02385 0.02429 0.02588 0.02720 Eigenvalues --- 0.02824 0.02985 0.03545 0.04006 0.04320 Eigenvalues --- 0.04464 0.04589 0.04908 0.05217 0.05340 Eigenvalues --- 0.05404 0.05530 0.05677 0.06492 0.06880 Eigenvalues --- 0.06946 0.07718 0.08239 0.08832 0.09450 Eigenvalues --- 0.10899 0.11709 0.13229 0.13454 0.14097 Eigenvalues --- 0.14378 0.14682 0.15148 0.15372 0.15714 Eigenvalues --- 0.15760 0.15876 0.15969 0.16275 0.16635 Eigenvalues --- 0.17196 0.18117 0.19394 0.19524 0.19789 Eigenvalues --- 0.20818 0.21206 0.21632 0.21771 0.22341 Eigenvalues --- 0.22450 0.22678 0.23038 0.23342 0.23731 Eigenvalues --- 0.24033 0.24813 0.25361 0.26038 0.26125 Eigenvalues --- 0.27890 0.28284 0.28584 0.29958 0.30085 Eigenvalues --- 0.31256 0.32228 0.32603 0.33451 0.33687 Eigenvalues --- 0.34272 0.34380 0.34516 0.34833 0.35019 Eigenvalues --- 0.35084 0.35379 0.35443 0.35532 0.35590 Eigenvalues --- 0.35686 0.35833 0.36008 0.36216 0.36529 Eigenvalues --- 0.36848 0.37306 0.38139 0.38469 0.39902 Eigenvalues --- 0.40482 0.41024 0.41723 0.42997 0.43113 Eigenvalues --- 0.44212 0.44607 0.45724 0.45973 0.47185 Eigenvalues --- 0.48050 0.48814 0.49281 0.50032 0.50305 Eigenvalues --- 0.50714 0.52034 0.53066 0.54349 0.58587 Eigenvalues --- 0.60700 0.63403 1.23438 Eigenvalue 1 is 1.82D-09 Eigenvector: D18 D54 D60 D55 D61 1 -0.26097 -0.24504 -0.23973 -0.23101 -0.22570 D56 D57 D62 D19 D58 1 -0.22499 -0.21998 -0.21968 -0.21769 -0.20596 Eigenvalue 2 is 2.83D-05 Eigenvector: D67 D65 D68 D66 D63 1 0.28206 0.26538 0.24737 0.23069 0.23040 D76 D64 D41 D44 D75 1 0.22291 0.19571 -0.19055 -0.17028 0.16752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-9.26628430D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.23637 -0.08993 -0.20639 0.01973 1.51296 Iteration 1 RMS(Cart)= 0.00091467 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27525 0.00000 -0.00001 0.00005 0.00004 3.27529 R2 3.24650 0.00000 -0.00001 -0.00003 -0.00004 3.24646 R3 2.55973 0.00000 -0.00001 0.00001 0.00000 2.55973 R4 2.54166 0.00001 0.00002 0.00002 0.00003 2.54169 R5 2.65425 0.00001 0.00002 0.00004 0.00006 2.65430 R6 1.84123 0.00000 0.00001 -0.00001 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00005 0.00005 2.55567 R8 2.54001 0.00000 0.00000 0.00006 0.00006 2.54006 R9 2.73584 0.00000 0.00002 -0.00003 -0.00002 2.73582 R10 2.49457 0.00000 0.00000 -0.00002 -0.00002 2.49455 R11 2.56897 0.00000 -0.00001 -0.00008 -0.00009 2.56888 R12 2.49745 0.00001 0.00002 0.00003 0.00005 2.49750 R13 2.46231 0.00000 0.00000 0.00006 0.00005 2.46236 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19186 0.00000 0.00000 -0.00007 -0.00007 2.19178 R16 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04250 R17 2.04180 0.00000 0.00001 0.00001 0.00002 2.04182 R18 2.93578 0.00000 0.00000 0.00006 0.00006 2.93585 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06039 0.00000 -0.00001 0.00003 0.00003 2.06041 R21 2.95517 0.00000 0.00002 0.00001 0.00004 2.95521 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88412 R23 2.90171 0.00000 -0.00001 -0.00006 -0.00006 2.90165 R24 2.84686 0.00000 -0.00001 -0.00001 -0.00002 2.84684 R25 2.06376 0.00000 0.00000 -0.00003 -0.00003 2.06373 R26 2.06366 0.00000 -0.00001 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00001 0.00002 0.00002 2.06412 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78671 0.00000 0.00001 -0.00002 -0.00002 2.78669 R32 2.71252 0.00000 0.00001 -0.00006 -0.00004 2.71248 R33 2.64612 0.00000 0.00001 -0.00004 -0.00003 2.64609 R34 2.64540 0.00000 0.00001 0.00004 0.00006 2.64545 R35 2.61841 0.00000 -0.00001 0.00003 0.00002 2.61843 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 -0.00001 0.00000 2.64506 R38 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64404 0.00000 0.00001 0.00004 0.00005 2.64409 R40 2.61938 0.00000 -0.00001 -0.00002 -0.00002 2.61936 R41 2.04843 0.00000 0.00000 -0.00001 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63382 0.00000 0.00000 0.00000 0.00001 2.63383 R44 2.63596 0.00000 0.00000 -0.00002 -0.00001 2.63594 R45 2.61784 0.00000 0.00000 0.00004 0.00003 2.61787 R46 2.04399 0.00000 0.00000 0.00003 0.00003 2.04402 R47 2.61715 0.00000 0.00000 -0.00003 -0.00003 2.61713 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61598 0.00000 0.00000 -0.00004 -0.00004 2.61594 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 -0.00002 -0.00002 1.86040 A3 1.91279 0.00000 0.00000 -0.00003 -0.00003 1.91277 A4 2.11322 0.00000 -0.00002 0.00001 -0.00001 2.11321 A5 2.25530 0.00000 0.00002 0.00002 0.00004 2.25534 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 -0.00001 0.00003 0.00002 1.78576 A8 1.95761 0.00000 -0.00001 -0.00005 -0.00006 1.95755 A9 2.00886 0.00000 0.00001 0.00003 0.00004 2.00889 A10 2.12279 0.00000 -0.00001 -0.00004 -0.00005 2.12274 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 -0.00003 -0.00003 1.92890 A13 2.14438 0.00000 0.00000 0.00005 0.00005 2.14442 A14 2.20985 0.00000 0.00001 -0.00002 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00009 -0.00009 1.95440 A16 1.90045 0.00000 0.00000 -0.00005 -0.00005 1.90040 A17 1.86048 0.00000 -0.00003 -0.00007 -0.00009 1.86039 A18 1.93140 0.00000 0.00002 -0.00003 -0.00001 1.93139 A19 1.91787 0.00000 0.00001 0.00013 0.00014 1.91801 A20 1.89703 0.00000 0.00000 0.00011 0.00010 1.89713 A21 1.91345 0.00000 0.00000 0.00003 0.00003 1.91348 A22 1.92946 0.00000 0.00000 -0.00021 -0.00021 1.92925 A23 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91493 0.00000 0.00002 0.00030 0.00032 1.91525 A25 1.90813 0.00000 -0.00001 -0.00012 -0.00013 1.90800 A26 1.92758 0.00000 -0.00001 0.00000 -0.00001 1.92757 A27 1.94420 0.00000 -0.00001 -0.00018 -0.00019 1.94401 A28 1.92661 0.00000 0.00000 0.00002 0.00002 1.92663 A29 1.88489 0.00000 0.00001 0.00015 0.00016 1.88505 A30 1.91481 0.00000 0.00001 0.00013 0.00015 1.91495 A31 1.90218 0.00000 -0.00002 -0.00014 -0.00016 1.90202 A32 1.88997 0.00000 0.00001 0.00002 0.00002 1.88999 A33 1.92293 0.00000 0.00001 0.00010 0.00011 1.92304 A34 1.92522 0.00000 -0.00001 0.00004 0.00003 1.92525 A35 1.92880 0.00000 0.00000 -0.00010 -0.00010 1.92869 A36 1.89863 0.00000 0.00000 -0.00003 -0.00003 1.89859 A37 1.89673 0.00000 0.00001 0.00002 0.00002 1.89675 A38 1.89079 0.00000 0.00000 -0.00002 -0.00002 1.89076 A39 1.98480 0.00000 0.00000 0.00000 0.00001 1.98480 A40 2.14653 0.00000 0.00001 0.00021 0.00022 2.14676 A41 2.15176 0.00000 -0.00002 -0.00021 -0.00023 2.15153 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92593 A43 2.10967 0.00000 -0.00001 0.00019 0.00018 2.10984 A44 2.24736 0.00000 0.00001 -0.00018 -0.00016 2.24719 A45 1.99295 0.00000 0.00000 0.00006 0.00006 1.99301 A46 2.08175 0.00000 0.00000 0.00008 0.00008 2.08184 A47 2.20843 0.00000 0.00000 -0.00014 -0.00014 2.20829 A48 2.11335 0.00000 -0.00001 -0.00002 -0.00003 2.11332 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07941 0.00000 0.00000 0.00003 0.00004 2.07945 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10032 0.00000 0.00001 -0.00004 -0.00003 2.10029 A53 2.07643 0.00000 -0.00001 0.00003 0.00002 2.07645 A54 2.08790 0.00000 0.00000 -0.00001 -0.00002 2.08789 A55 2.09915 0.00000 -0.00001 0.00004 0.00003 2.09918 A56 2.09609 0.00000 0.00001 -0.00002 -0.00001 2.09608 A57 2.09186 0.00000 -0.00002 0.00012 0.00010 2.09195 A58 2.09278 0.00000 0.00000 -0.00010 -0.00009 2.09268 A59 2.09855 0.00000 0.00001 -0.00002 -0.00001 2.09854 A60 2.08782 0.00000 -0.00001 0.00005 0.00004 2.08786 A61 2.09580 0.00000 0.00001 -0.00007 -0.00006 2.09575 A62 2.09956 0.00000 0.00000 0.00002 0.00002 2.09958 A63 2.10635 0.00000 0.00000 -0.00006 -0.00006 2.10629 A64 2.08530 0.00000 0.00001 -0.00003 -0.00003 2.08527 A65 2.09152 0.00000 -0.00001 0.00010 0.00009 2.09161 A66 2.09928 0.00000 0.00001 -0.00003 -0.00001 2.09927 A67 2.13975 0.00000 -0.00002 0.00003 0.00001 2.13976 A68 2.04374 0.00000 0.00000 -0.00001 0.00000 2.04374 A69 2.09303 0.00000 -0.00001 -0.00001 -0.00002 2.09301 A70 2.08888 0.00000 0.00001 -0.00001 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00002 0.00002 2.10128 A72 2.06883 0.00000 0.00000 0.00000 -0.00001 2.06882 A73 2.07606 0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.13830 0.00000 0.00001 0.00001 0.00001 2.13831 A75 2.06195 0.00000 0.00000 -0.00002 -0.00002 2.06193 A76 2.10265 0.00000 0.00000 -0.00001 0.00000 2.10265 A77 2.11858 0.00000 0.00000 0.00003 0.00002 2.11860 A78 2.08166 0.00000 0.00000 0.00002 0.00002 2.08168 A79 2.11823 0.00000 0.00000 0.00005 0.00004 2.11827 A80 2.08329 0.00000 0.00000 -0.00007 -0.00006 2.08323 A81 2.08374 0.00000 -0.00001 -0.00001 -0.00002 2.08372 A82 2.05172 0.00000 0.00001 0.00000 0.00001 2.05173 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14155 0.00000 0.00002 -0.00008 -0.00006 3.14149 A85 3.14180 0.00000 0.00002 0.00032 0.00034 3.14214 D1 0.00029 0.00000 -0.00002 0.00009 0.00007 0.00037 D2 3.12754 0.00000 0.00003 0.00026 0.00029 3.12783 D3 0.00803 0.00000 0.00003 0.00008 0.00011 0.00814 D4 -3.11317 0.00000 0.00001 0.00004 0.00005 -3.11312 D5 1.26601 0.00000 0.00010 0.00049 0.00059 1.26659 D6 -0.84729 0.00000 0.00008 0.00023 0.00030 -0.84698 D7 -2.94842 0.00000 0.00009 0.00035 0.00044 -2.94798 D8 0.00503 0.00000 0.00001 -0.00005 -0.00005 0.00498 D9 3.08674 0.00000 0.00002 0.00002 0.00003 3.08678 D10 -0.00600 0.00000 -0.00001 0.00005 0.00004 -0.00596 D11 -3.13994 0.00000 0.00000 -0.00006 -0.00006 -3.14001 D12 -3.08139 0.00000 -0.00003 -0.00002 -0.00005 -3.08143 D13 0.06785 0.00000 -0.00001 -0.00014 -0.00015 0.06770 D14 -1.58154 0.00000 -0.00007 -0.00034 -0.00041 -1.58195 D15 2.56008 0.00000 -0.00009 -0.00021 -0.00030 2.55978 D16 0.51644 0.00000 -0.00008 -0.00028 -0.00035 0.51609 D17 1.48722 0.00000 -0.00005 -0.00026 -0.00031 1.48691 D18 -0.65435 0.00000 -0.00008 -0.00013 -0.00021 -0.65456 D19 -2.69799 0.00000 -0.00006 -0.00019 -0.00026 -2.69824 D20 -0.00262 0.00000 0.00000 0.00004 0.00004 -0.00258 D21 3.13200 0.00000 -0.00003 0.00013 0.00010 3.13210 D22 -0.00080 0.00000 -0.00001 -0.00001 -0.00002 -0.00082 D23 -3.13529 0.00000 0.00002 -0.00010 -0.00008 -3.13538 D24 0.00404 0.00000 0.00002 -0.00003 -0.00001 0.00402 D25 3.13763 0.00000 0.00000 0.00009 0.00009 3.13772 D26 -0.00855 0.00000 0.00000 -0.00024 -0.00023 -0.00879 D27 -3.13575 0.00000 -0.00005 -0.00041 -0.00046 -3.13621 D28 0.01515 0.00000 0.00002 0.00030 0.00032 0.01548 D29 -3.13629 0.00000 0.00004 -0.00009 -0.00005 -3.13633 D30 0.95380 0.00000 -0.00005 0.00017 0.00011 0.95392 D31 3.07584 0.00000 -0.00004 0.00012 0.00008 3.07592 D32 -1.09100 0.00000 -0.00005 0.00023 0.00018 -1.09082 D33 3.07769 0.00000 -0.00004 0.00002 -0.00002 3.07768 D34 -1.08345 0.00000 -0.00002 -0.00003 -0.00005 -1.08351 D35 1.03289 0.00000 -0.00003 0.00008 0.00005 1.03294 D36 -1.11037 0.00000 -0.00002 0.00022 0.00020 -1.11018 D37 1.01167 0.00000 -0.00001 0.00017 0.00016 1.01182 D38 3.12800 0.00000 -0.00002 0.00028 0.00026 3.12827 D39 -1.04274 0.00000 0.00000 0.00059 0.00059 -1.04215 D40 1.08905 0.00000 0.00001 0.00065 0.00066 1.08971 D41 -3.13100 0.00000 0.00002 0.00077 0.00079 -3.13020 D42 3.12804 0.00000 -0.00001 0.00049 0.00048 3.12851 D43 -1.02336 0.00000 0.00000 0.00055 0.00055 -1.02281 D44 1.03978 0.00000 0.00001 0.00068 0.00068 1.04046 D45 1.02344 0.00000 0.00000 0.00045 0.00044 1.02388 D46 -3.12795 0.00000 0.00000 0.00051 0.00051 -3.12744 D47 -1.06482 0.00000 0.00002 0.00063 0.00065 -1.06417 D48 -0.02861 0.00000 -0.00001 -0.00007 -0.00009 -0.02870 D49 -3.13840 0.00000 -0.00003 -0.00002 -0.00005 -3.13845 D50 2.04359 0.00000 -0.00002 -0.00011 -0.00013 2.04346 D51 -1.06620 0.00000 -0.00003 -0.00006 -0.00009 -1.06629 D52 -2.13094 0.00000 -0.00001 0.00019 0.00018 -2.13076 D53 1.04246 0.00000 -0.00002 0.00024 0.00022 1.04267 D54 1.00722 0.00000 0.00005 0.00045 0.00050 1.00772 D55 3.10363 0.00000 0.00005 0.00050 0.00055 3.10418 D56 -1.08913 0.00000 0.00003 0.00043 0.00047 -1.08867 D57 -1.13138 0.00000 0.00005 0.00045 0.00050 -1.13088 D58 0.96504 0.00000 0.00005 0.00050 0.00055 0.96558 D59 3.05546 0.00000 0.00003 0.00043 0.00047 3.05593 D60 3.08519 0.00000 0.00004 0.00044 0.00048 3.08567 D61 -1.10158 0.00000 0.00004 0.00049 0.00052 -1.10105 D62 0.98885 0.00000 0.00003 0.00042 0.00044 0.98929 D63 2.36976 0.00000 -0.00007 -0.00091 -0.00098 2.36877 D64 -0.78755 0.00000 -0.00002 -0.00072 -0.00074 -0.78829 D65 -1.76443 0.00000 -0.00008 -0.00103 -0.00111 -1.76553 D66 1.36145 0.00000 -0.00002 -0.00084 -0.00086 1.36059 D67 0.30973 0.00000 -0.00008 -0.00111 -0.00120 0.30854 D68 -2.84757 0.00000 -0.00003 -0.00093 -0.00095 -2.84852 D69 -0.01463 0.00000 -0.00003 -0.00023 -0.00026 -0.01489 D70 3.13765 0.00000 -0.00005 0.00019 0.00014 3.13779 D71 3.10452 0.00000 -0.00001 -0.00018 -0.00019 3.10432 D72 -0.02639 0.00000 -0.00003 0.00024 0.00021 -0.02618 D73 2.83183 0.00000 0.00006 -0.00021 -0.00015 2.83168 D74 -0.30752 0.00000 0.00007 -0.00038 -0.00031 -0.30783 D75 -0.32094 0.00000 0.00008 -0.00066 -0.00057 -0.32151 D76 2.82290 0.00000 0.00009 -0.00082 -0.00073 2.82217 D77 3.13268 0.00000 0.00001 -0.00022 -0.00022 3.13247 D78 -0.02741 0.00000 0.00004 -0.00008 -0.00004 -0.02745 D79 -0.01114 0.00000 0.00000 -0.00006 -0.00006 -0.01120 D80 3.11195 0.00000 0.00004 0.00009 0.00012 3.11207 D81 -3.13632 0.00000 -0.00001 0.00021 0.00020 -3.13612 D82 -0.00130 0.00000 -0.00002 0.00026 0.00024 -0.00106 D83 0.00747 0.00000 -0.00001 0.00005 0.00005 0.00752 D84 -3.14069 0.00000 -0.00001 0.00010 0.00008 -3.14061 D85 0.00727 0.00000 0.00000 0.00004 0.00005 0.00732 D86 3.13921 0.00000 0.00002 0.00011 0.00013 3.13933 D87 -3.11607 0.00000 -0.00003 -0.00010 -0.00013 -3.11619 D88 0.01587 0.00000 -0.00001 -0.00004 -0.00005 0.01582 D89 3.13789 0.00000 0.00000 0.00011 0.00011 3.13800 D90 0.00034 0.00000 -0.00001 -0.00002 -0.00002 0.00032 D91 0.00594 0.00000 -0.00002 0.00005 0.00003 0.00597 D92 -3.13161 0.00000 -0.00002 -0.00008 -0.00010 -3.13171 D93 -3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14157 D94 0.00329 0.00000 0.00002 -0.00014 -0.00011 0.00317 D95 -0.00395 0.00000 0.00000 0.00001 0.00001 -0.00394 D96 3.14083 0.00000 0.00002 -0.00001 0.00002 3.14085 D97 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00004 D98 -3.13501 0.00000 0.00001 -0.00007 -0.00006 -3.13507 D99 3.13838 0.00000 -0.00002 -0.00001 -0.00003 3.13835 D100 0.00338 0.00000 -0.00001 -0.00006 -0.00007 0.00332 D101 -3.10969 0.00000 -0.00004 0.00027 0.00024 -3.10945 D102 0.02732 0.00000 0.00000 0.00018 0.00018 0.02750 D103 0.00181 0.00000 -0.00002 0.00023 0.00020 0.00201 D104 3.13882 0.00000 0.00001 0.00014 0.00015 3.13896 D105 -0.02207 0.00000 0.00003 -0.00017 -0.00013 -0.02220 D106 3.10880 0.00000 0.00003 -0.00029 -0.00027 3.10853 D107 -3.13281 0.00000 0.00002 -0.00012 -0.00010 -3.13291 D108 -0.00194 0.00000 0.00001 -0.00025 -0.00023 -0.00218 D109 3.13910 0.00000 0.00002 -0.00006 -0.00003 3.13906 D110 -0.00049 0.00000 0.00002 -0.00009 -0.00007 -0.00056 D111 0.00212 0.00000 -0.00001 0.00004 0.00003 0.00215 D112 -3.13747 0.00000 -0.00002 0.00000 -0.00001 -3.13748 D113 -3.14039 0.00000 -0.00001 -0.00008 -0.00009 -3.14048 D114 0.00070 0.00000 -0.00001 -0.00007 -0.00008 0.00062 D115 -0.00081 0.00000 0.00000 -0.00004 -0.00005 -0.00086 D116 3.14028 0.00000 0.00000 -0.00004 -0.00004 3.14024 D117 0.00071 0.00000 -0.00001 0.00003 0.00003 0.00074 D118 3.14116 0.00000 0.00000 0.00006 0.00006 3.14122 D119 -3.14037 0.00000 -0.00001 0.00003 0.00002 -3.14036 D120 0.00008 0.00000 0.00000 0.00005 0.00005 0.00013 D121 3.13174 0.00000 0.00000 -0.00001 -0.00001 3.13172 D122 0.00069 0.00000 0.00000 0.00012 0.00012 0.00080 D123 -0.00874 0.00000 -0.00001 -0.00004 -0.00005 -0.00879 D124 -3.13979 0.00000 -0.00001 0.00009 0.00008 -3.13970 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.004289 0.000006 NO RMS Displacement 0.000915 0.000004 NO Predicted change in Energy=-3.925161D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992657 7.928231 6.677852 2 9 0 -2.006639 10.812149 2.835788 3 9 0 2.413068 9.469681 0.000837 4 8 0 1.073159 8.393336 4.472013 5 7 0 1.116701 11.170576 5.083642 6 7 0 2.152644 10.907947 5.912404 7 7 0 2.697126 12.553400 4.460159 8 7 0 -0.511399 7.357654 6.486234 9 7 0 3.788906 4.279722 11.978300 10 6 0 3.071114 11.761700 5.500010 11 6 0 1.461437 12.146960 4.226580 12 6 0 -0.104915 10.396147 5.145711 13 6 0 -0.064373 9.168943 4.193900 14 6 0 -1.364915 8.319054 4.372342 15 6 0 -1.372731 7.103806 3.433816 16 6 0 -1.499462 7.859139 5.800582 17 6 0 -2.208957 7.236218 8.041045 18 6 0 -0.890775 7.007207 7.765561 19 6 0 2.997189 4.742696 11.268319 20 6 0 0.109687 6.428759 8.681572 21 6 0 -0.107988 6.399183 10.064483 22 6 0 0.832988 5.843901 10.916628 23 6 0 2.017026 5.315125 10.389727 24 6 0 2.250393 5.346865 9.010500 25 6 0 1.299961 5.900971 8.167332 26 6 0 0.062825 9.652337 2.751860 27 6 0 1.188458 9.325409 1.997781 28 6 0 1.314018 9.799893 0.702327 29 6 0 0.353902 10.600592 0.106447 30 6 0 -0.774810 10.932731 0.847319 31 6 0 -0.898796 10.457692 2.141631 32 1 0 4.042815 11.819532 5.969772 33 1 0 0.790576 12.526288 3.469284 34 1 0 0.903617 7.944965 5.320275 35 1 0 -2.219673 8.956187 4.135517 36 1 0 -2.757219 7.022976 8.946506 37 1 0 -1.010711 6.827201 10.486133 38 1 0 0.658639 5.826391 11.986225 39 1 0 3.168564 4.937241 8.605310 40 1 0 1.474404 5.921894 7.098096 41 1 0 1.961596 8.705116 2.430750 42 1 0 0.486583 10.954325 -0.908679 43 1 0 -1.558072 11.556042 0.432941 44 1 0 -0.946704 11.044716 4.901570 45 1 0 -0.209367 10.061610 6.178173 46 1 0 -0.493826 6.481700 3.615623 47 1 0 -2.269536 6.502575 3.599518 48 1 0 -1.363234 7.426222 2.390242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904148 0.000000 3 F 8.728142 5.419684 0.000000 4 O 4.648969 4.244178 4.790124 0.000000 5 N 5.471849 3.864786 5.514392 2.844126 0.000000 6 N 5.994893 5.174396 6.089585 3.092455 1.352404 7 N 7.660547 5.272186 5.429140 4.465820 2.190589 8 N 2.553218 5.243571 7.421154 2.764154 4.376797 9 N 9.348581 12.643040 13.125861 8.980058 10.107465 10 C 7.269946 5.812340 5.993936 4.049009 2.083871 11 C 6.606464 3.967817 5.092182 3.781625 1.344144 12 C 4.095989 3.020820 5.802439 2.419293 1.447735 13 C 4.035373 2.883919 4.879542 1.404597 2.488596 14 C 2.849151 2.998055 5.891278 2.441241 3.846497 15 C 3.718549 3.809368 5.631606 2.953493 5.045574 16 C 1.733207 4.215151 7.179051 2.944290 4.280646 17 C 1.717953 6.318458 9.539204 4.984897 5.940152 18 C 2.539548 6.326563 8.790341 4.077481 5.343809 19 C 8.191354 11.531874 12.232813 7.951027 9.116145 20 C 3.985957 7.606980 9.481980 4.744284 6.036888 21 C 4.704101 8.679468 10.819457 6.053715 7.005343 22 C 6.078422 9.901866 11.610230 6.934722 7.904283 23 C 6.760419 10.171979 11.195812 6.736884 7.953077 24 C 6.292398 9.280017 9.909496 5.591487 7.114850 25 C 4.975430 7.967348 8.981444 4.463037 6.108311 26 C 5.265161 2.373791 3.622862 2.358980 2.975385 27 C 6.429377 3.622333 2.346970 2.646484 3.596155 28 C 7.599833 4.074687 1.345005 4.030751 4.594957 29 C 7.843745 3.614721 2.351654 4.944439 5.067467 30 C 6.923942 2.342210 3.608270 4.796032 4.645516 31 C 5.599975 1.354551 4.065416 3.685221 3.636738 32 H 8.071026 6.887130 6.618614 4.775035 3.125462 33 H 6.763866 3.341257 4.899535 4.262231 2.133182 34 H 4.126045 4.781528 5.735819 0.974335 3.241292 35 H 2.849152 2.275801 6.230693 3.357495 4.115076 36 H 2.453917 7.229251 10.618061 6.047377 6.865243 37 H 4.432085 8.683286 11.342239 6.554764 7.251048 38 H 6.777058 10.756021 12.649155 7.951378 8.741612 39 H 7.114897 9.725464 9.754524 5.780956 7.447601 40 H 4.914939 7.362032 7.989929 3.628406 5.633351 41 H 6.571609 4.511156 2.587056 2.247951 3.718896 42 H 8.877939 4.500822 2.596677 5.987870 6.029240 43 H 7.363285 2.555047 4.506613 5.765431 5.378849 44 H 4.129598 2.333453 6.147030 3.360682 2.075242 45 H 3.542272 3.868466 6.736989 2.709058 2.046035 46 H 4.208783 4.652906 5.517676 2.615951 5.170536 47 H 3.468651 4.384613 6.609161 3.938253 5.954785 48 H 4.614177 3.475195 4.913801 3.347401 5.236857 6 7 8 9 10 6 N 0.000000 7 N 2.261193 0.000000 8 N 4.475599 6.433925 0.000000 9 N 9.132679 11.232461 7.624243 0.000000 10 C 1.320057 1.359392 5.762175 9.922876 0.000000 11 C 2.203389 1.321620 5.651157 11.287148 2.088326 12 C 2.438509 3.602104 3.345845 9.962769 3.475258 13 C 3.300387 4.376222 2.955571 9.967404 4.273124 14 C 4.631131 5.868354 2.474130 10.036367 5.727285 15 C 5.748317 6.878604 3.181758 10.374302 6.761131 16 C 4.758741 6.437715 1.303025 8.885002 6.017515 17 C 6.085743 8.072473 2.305187 7.759975 7.403782 18 C 5.283215 7.386405 1.379644 6.861907 6.590485 19 C 8.210323 10.365721 6.482016 1.159842 9.085443 20 C 5.648460 7.875685 2.463353 5.387339 6.879873 21 C 6.532930 8.783593 3.726295 4.831211 7.726428 22 C 7.240740 9.496230 4.871059 3.508740 8.328824 23 C 7.165506 9.381628 5.079578 2.595223 8.159581 24 C 6.366584 8.534596 4.247668 3.509081 7.358480 25 C 5.557120 7.742740 2.868630 4.831850 6.678303 26 C 3.991609 4.274810 4.420504 11.308221 4.588196 27 C 4.331091 4.331203 5.187271 11.481813 4.663208 28 C 5.392214 4.859639 6.538368 12.796286 5.473010 29 C 6.085973 5.315917 7.208819 13.881410 6.149954 30 C 5.850272 5.266263 6.681910 13.747319 6.093099 31 C 4.871626 4.764265 5.351251 12.526050 5.360907 32 H 2.099292 2.151365 6.396558 9.644460 1.080844 33 H 3.231577 2.148837 6.124696 12.222896 3.147903 34 H 3.269549 5.019378 1.925270 8.129464 4.392928 35 H 5.107235 6.100840 3.316531 10.930764 6.142081 36 H 6.957408 8.970105 3.347933 7.718094 8.264581 37 H 6.897703 9.102185 4.065696 5.634939 8.116157 38 H 8.058882 10.298046 5.827835 3.491536 9.116958 39 H 6.628210 8.683917 4.887843 3.492023 7.498375 40 H 5.169778 7.240900 2.525706 5.645356 6.261525 41 H 4.124425 4.412347 4.937439 10.680772 4.471476 42 H 7.021758 6.022289 8.283523 14.883880 6.957223 43 H 6.649357 5.943057 7.440722 14.657092 6.866356 44 H 3.262889 3.968434 4.036716 10.875259 4.124931 45 H 2.523096 4.196224 2.738157 9.113610 3.756563 46 H 5.645412 6.910931 3.001335 9.650123 6.643652 47 H 6.656757 7.875337 3.486450 10.575905 7.732581 48 H 6.073667 6.859959 4.184193 11.330308 6.937612 11 12 13 14 15 11 C 0.000000 12 C 2.522618 0.000000 13 C 3.346303 1.553582 0.000000 14 C 4.760501 2.549513 1.563830 0.000000 15 C 5.839040 3.921410 2.560141 1.535487 0.000000 16 C 5.443328 2.968170 2.521210 1.506484 2.487603 17 C 7.220618 4.774422 4.809906 3.917182 4.684374 18 C 6.668909 4.355010 4.255915 3.668744 4.359544 19 C 10.332848 8.892181 8.888883 8.909140 9.276339 20 C 7.373738 5.318698 5.261000 4.931240 5.494743 21 C 8.341531 6.337985 6.491319 6.137282 6.786885 22 C 9.213048 7.409865 7.553558 7.333815 7.902217 23 C 9.217756 7.603889 7.587649 7.527950 7.941947 24 C 8.351625 6.780806 6.570089 6.589148 6.878465 25 C 7.387014 5.595577 5.322520 5.229784 5.567429 26 C 3.217772 2.512352 1.526213 2.538119 3.003480 27 C 3.605996 3.567738 2.533180 3.629188 3.682038 28 C 4.236840 4.702398 3.806460 4.778972 4.684926 29 C 4.537993 5.064236 4.351073 5.133966 5.126418 30 C 4.230196 4.383247 3.849061 4.427789 4.659200 31 C 3.573701 3.107817 2.562994 3.125238 3.625315 32 H 3.132002 4.461923 5.200801 6.636917 7.615595 33 H 1.080482 2.854787 3.539458 4.812740 5.838190 34 H 4.377681 2.656295 1.924539 2.486917 3.073766 35 H 4.872360 2.750669 2.166562 1.092079 2.154301 36 H 8.144321 5.732281 5.868889 4.953918 5.684460 37 H 8.578657 6.486752 6.780230 6.303136 7.067018 38 H 10.040228 8.261860 8.509744 8.263132 8.882677 39 H 8.606254 7.244594 6.915181 7.064496 7.215380 40 H 6.855452 5.130789 4.620121 4.608453 4.788532 41 H 3.914263 3.808027 2.725506 3.870981 3.832501 42 H 5.361306 6.108770 5.433916 6.185619 6.094326 43 H 4.884497 5.066283 4.698318 5.102381 5.372338 44 H 2.733075 1.090346 2.190395 2.807884 4.226887 45 H 3.308925 1.090323 2.180646 2.762755 4.199228 46 H 6.024242 4.220820 2.782106 2.169629 1.092036 47 H 6.795031 4.715528 3.510777 2.171450 1.092335 48 H 5.799678 4.242220 2.824411 2.173907 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431273 0.000000 18 C 2.226528 1.365995 0.000000 19 C 7.734871 6.613389 5.702069 0.000000 20 C 3.596589 2.537396 1.474654 4.227497 0.000000 21 C 4.716833 3.034634 2.503496 3.719583 1.400249 22 C 5.972892 4.411458 3.775429 2.453591 2.420888 23 C 6.316482 5.202485 4.266697 1.435380 2.792117 24 C 5.538638 4.939161 3.764777 2.453664 2.421014 25 C 4.156043 3.756507 2.486866 3.719987 1.399913 26 C 3.866653 6.242924 5.748327 10.258905 6.749455 27 C 4.882228 7.240731 6.554735 10.498363 7.363925 28 C 6.137947 8.534668 7.908823 11.834208 8.745474 29 C 6.585871 8.991390 8.551237 12.879802 9.539214 30 C 5.874258 8.214053 7.955203 12.694162 9.079847 31 C 4.527825 6.848174 6.598067 11.451476 7.747269 32 H 6.813969 8.023814 7.122053 8.902221 7.203041 33 H 5.697500 7.608090 7.193413 11.237366 8.050554 34 H 2.452111 4.194404 3.174690 7.072255 3.771939 35 H 2.120062 4.267500 4.329170 9.790098 5.699161 36 H 3.489693 1.079779 2.208731 6.610878 2.939802 37 H 4.822671 2.753461 2.729157 4.584783 2.161131 38 H 6.859420 5.076925 4.648550 2.675557 3.403663 39 H 6.180166 5.875494 4.633376 2.675600 3.403993 40 H 3.778933 4.022903 2.686538 4.593489 2.150991 41 H 4.904117 7.143289 6.283241 9.740424 6.905371 42 H 7.651061 10.059215 9.629086 13.898444 10.611113 43 H 6.517830 8.773128 8.654739 13.585931 9.854460 44 H 3.355840 5.094530 4.950459 9.788015 6.058997 45 H 2.580271 3.930838 3.509059 8.030096 4.423394 46 H 2.771766 4.805760 4.201870 8.589242 5.102046 47 H 2.697770 4.502117 4.417187 9.468160 5.611900 48 H 3.440406 5.716898 5.412286 10.248651 6.537987 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407624 1.399706 0.000000 24 C 2.789304 2.426810 1.399190 0.000000 25 C 2.414481 2.789257 2.407579 1.386105 0.000000 26 C 8.005413 9.042167 8.998185 7.905259 6.703029 27 C 8.678435 9.580871 9.337754 8.132327 7.057093 28 C 10.061654 10.964179 10.698275 9.472698 8.421882 29 C 10.817932 11.820138 11.681096 10.510970 9.378664 30 C 10.293387 11.396148 11.419693 10.343659 9.121725 31 C 8.936915 10.064130 10.147862 9.122462 7.868120 32 H 7.960905 8.395388 8.120784 7.372532 6.883450 33 H 9.046849 10.005950 10.069637 9.185873 8.137933 34 H 5.091197 5.978179 5.818512 4.709744 3.527142 35 H 6.793388 8.061547 8.385827 7.534863 6.162605 36 H 2.942348 4.261594 5.271912 5.281063 4.280972 37 H 1.084387 2.133408 3.385685 3.873459 3.402050 38 H 2.146835 1.083855 2.157642 3.408602 3.873087 39 H 3.873275 3.408687 2.157077 1.083979 2.147621 40 H 3.395765 3.872814 3.390788 2.142454 1.083575 41 H 8.238591 9.026098 8.651037 7.392860 6.419452 42 H 11.895928 12.886983 12.719938 11.530167 10.419786 43 H 11.021005 12.175937 12.282833 11.253125 9.998450 44 H 6.995719 8.148417 8.469461 7.718176 6.493906 45 H 5.341072 6.428727 6.724815 6.025058 4.852396 46 H 6.460919 7.447946 7.318044 6.158189 4.926761 47 H 6.817532 7.974936 8.117363 7.144519 5.828221 48 H 7.843750 8.945747 8.937262 7.823673 6.541695 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405793 1.385317 0.000000 29 C 2.825265 2.428935 1.384924 0.000000 30 C 2.443014 2.785942 2.380661 1.390395 0.000000 31 C 1.394880 2.378947 2.720449 2.394086 1.384297 32 H 5.558059 5.490420 6.266678 7.033667 7.087697 33 H 3.050232 3.545315 3.919601 3.899700 3.444497 34 H 3.196687 3.609117 4.993459 5.876951 5.634820 35 H 2.758428 4.039999 4.998560 5.055765 4.099585 36 H 7.296562 8.315908 9.604828 10.031204 9.209395 37 H 8.303785 9.117538 10.486378 11.128276 10.479397 38 H 10.013309 10.596832 11.981010 12.806834 12.337127 39 H 8.132689 8.175345 9.462656 10.593703 10.567995 40 H 5.899028 6.138313 7.481341 8.486984 8.321037 41 H 2.146083 1.081650 2.146005 3.402924 3.867485 42 H 3.908233 3.404924 2.147720 1.083149 2.162200 43 H 3.410101 3.868835 3.377207 2.162204 1.083386 44 H 2.753020 3.993360 4.928903 4.988189 4.059438 45 H 3.461389 4.468958 5.689823 6.121571 5.431076 46 H 3.333000 3.678882 4.771373 5.477064 5.249203 47 H 4.009917 4.742539 5.666382 5.989801 5.425411 48 H 2.668332 3.205007 3.956141 4.270937 3.875881 31 32 33 34 35 31 C 0.000000 32 H 6.397561 0.000000 33 H 2.982571 4.162812 0.000000 34 H 4.434667 5.028785 4.942415 0.000000 35 H 2.823971 7.126148 4.717105 3.490152 0.000000 36 H 7.845848 8.837893 8.536583 5.234628 5.212665 37 H 9.100752 8.417779 9.217396 5.621399 6.806210 38 H 10.990477 9.141559 10.837173 6.998804 8.928266 39 H 9.423266 7.421341 9.467165 4.996783 8.072427 40 H 7.125453 6.530849 7.566632 2.753045 5.624057 41 H 3.367040 5.153227 4.129309 3.169622 4.522419 42 H 3.386785 7.791563 4.661549 6.930371 6.063026 43 H 2.135566 7.880093 3.959407 6.556358 4.572312 44 H 2.822083 5.161075 2.695300 3.634207 2.563052 45 H 4.114105 4.605950 3.796393 2.540652 3.071764 46 H 4.259715 7.390236 6.181274 2.645719 3.061360 47 H 4.432529 8.586845 6.757689 3.887209 2.511971 48 H 3.076901 7.831959 5.640381 3.740696 2.473917 36 37 38 39 40 36 H 0.000000 37 H 2.336465 0.000000 38 H 4.726499 2.457361 0.000000 39 H 6.291392 4.957397 4.303592 0.000000 40 H 4.747171 4.298159 4.956653 2.472128 0.000000 41 H 8.218995 8.789219 10.064386 7.333406 5.455988 42 H 11.095153 12.211338 13.878180 11.572135 9.508396 43 H 9.719436 11.123319 13.085148 11.529841 9.239255 44 H 5.984468 6.998491 8.944293 8.243444 6.076989 45 H 4.836167 5.446290 7.240441 6.600043 4.562740 46 H 5.816720 6.898583 8.474939 6.379297 4.039174 47 H 5.394342 7.008244 8.908888 7.555207 5.156968 48 H 6.714938 8.125672 9.936313 8.084509 5.699042 41 42 43 44 45 41 H 0.000000 42 H 4.287935 0.000000 43 H 4.950463 2.518456 0.000000 44 H 4.476258 5.985105 4.539149 0.000000 45 H 4.538319 7.176682 6.087695 1.771970 0.000000 46 H 3.518039 6.436994 6.083670 4.762339 4.411727 47 H 4.911179 6.909277 6.005908 4.906757 4.853915 48 H 3.562542 5.172254 4.574320 4.424224 4.756585 46 47 48 46 H 0.000000 47 H 1.775905 0.000000 48 H 1.774698 1.771117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319315 0.0729614 0.0655459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4712656884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4288071347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000489 0.000362 -0.000376 Rot= 1.000000 -0.000012 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3051 2949. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3041 2474. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775711 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008198 0.000008332 -0.000017960 2 9 0.000002872 0.000001099 0.000002346 3 9 -0.000007139 0.000001869 0.000004766 4 8 0.000001541 0.000017993 0.000013547 5 7 0.000040067 0.000036138 -0.000002555 6 7 -0.000025604 -0.000014101 -0.000014276 7 7 -0.000026493 0.000016537 -0.000033344 8 7 -0.000018664 0.000037943 0.000007244 9 7 0.000070407 -0.000030532 0.000052185 10 6 0.000016071 -0.000017645 0.000019941 11 6 0.000018667 -0.000018749 0.000020343 12 6 -0.000002827 -0.000024578 -0.000000790 13 6 0.000005673 -0.000017409 0.000002467 14 6 -0.000026975 0.000020198 -0.000000108 15 6 -0.000012572 -0.000016212 -0.000011729 16 6 0.000031854 -0.000018716 0.000007575 17 6 0.000018784 0.000013971 0.000003397 18 6 -0.000008361 -0.000039410 -0.000004731 19 6 -0.000070082 0.000014414 -0.000033881 20 6 0.000021095 -0.000009901 -0.000020194 21 6 0.000000168 -0.000011499 0.000013061 22 6 0.000006095 -0.000002681 -0.000001656 23 6 -0.000008139 0.000008557 -0.000042120 24 6 0.000007407 0.000000874 0.000006689 25 6 -0.000017610 0.000014869 0.000013542 26 6 0.000008146 -0.000018968 -0.000008289 27 6 0.000007834 0.000008928 -0.000008770 28 6 0.000009604 -0.000018903 0.000011066 29 6 -0.000006101 0.000001577 0.000006006 30 6 -0.000011542 0.000009005 -0.000015432 31 6 -0.000003625 0.000004645 0.000022866 32 1 0.000006331 0.000002770 0.000002543 33 1 0.000002546 -0.000001700 0.000007558 34 1 0.000004130 0.000004977 0.000007983 35 1 0.000000075 0.000024539 0.000005833 36 1 -0.000014649 0.000007745 -0.000004244 37 1 0.000003939 0.000003620 0.000005929 38 1 -0.000002104 0.000003319 0.000001588 39 1 0.000000191 -0.000002403 -0.000006717 40 1 0.000001499 -0.000006553 0.000003338 41 1 -0.000007170 0.000008075 -0.000005400 42 1 -0.000002498 0.000003775 -0.000007418 43 1 0.000005175 0.000001639 -0.000003204 44 1 -0.000010870 -0.000003878 0.000007329 45 1 -0.000009460 -0.000005172 -0.000014947 46 1 0.000000574 0.000004681 -0.000001315 47 1 -0.000005953 0.000003384 0.000005696 48 1 -0.000000504 -0.000006465 0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070407 RMS 0.000016852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092218 RMS 0.000011148 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 1.04D-07 DEPred=-3.93D-09 R=-2.64D+01 Trust test=-2.64D+01 RLast= 4.00D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00194 0.00205 0.00317 0.00409 Eigenvalues --- 0.00482 0.00736 0.00793 0.01003 0.01401 Eigenvalues --- 0.01500 0.01574 0.01673 0.01773 0.01841 Eigenvalues --- 0.01979 0.02045 0.02073 0.02091 0.02105 Eigenvalues --- 0.02166 0.02184 0.02207 0.02237 0.02251 Eigenvalues --- 0.02347 0.02374 0.02428 0.02581 0.02810 Eigenvalues --- 0.02824 0.03199 0.03550 0.04093 0.04381 Eigenvalues --- 0.04466 0.04653 0.04871 0.05194 0.05341 Eigenvalues --- 0.05488 0.05566 0.05676 0.06533 0.06937 Eigenvalues --- 0.07205 0.08178 0.08638 0.08833 0.09567 Eigenvalues --- 0.11619 0.11816 0.13221 0.13315 0.14103 Eigenvalues --- 0.14378 0.14924 0.15242 0.15408 0.15727 Eigenvalues --- 0.15788 0.15936 0.15951 0.16278 0.17173 Eigenvalues --- 0.17613 0.18563 0.19398 0.19746 0.20079 Eigenvalues --- 0.20843 0.21488 0.21757 0.21896 0.22333 Eigenvalues --- 0.22501 0.22663 0.23040 0.23321 0.23631 Eigenvalues --- 0.23988 0.24813 0.25590 0.26038 0.26259 Eigenvalues --- 0.27695 0.28261 0.28497 0.29967 0.30245 Eigenvalues --- 0.31427 0.32284 0.32500 0.33192 0.33918 Eigenvalues --- 0.34324 0.34402 0.34503 0.34814 0.35019 Eigenvalues --- 0.35108 0.35404 0.35443 0.35560 0.35602 Eigenvalues --- 0.35707 0.35858 0.36017 0.36213 0.36546 Eigenvalues --- 0.36911 0.37293 0.37671 0.38781 0.40126 Eigenvalues --- 0.40561 0.40971 0.41677 0.43028 0.43153 Eigenvalues --- 0.44574 0.44737 0.45326 0.46012 0.47184 Eigenvalues --- 0.47978 0.48833 0.49276 0.49997 0.50293 Eigenvalues --- 0.50748 0.51980 0.53042 0.54472 0.58714 Eigenvalues --- 0.60895 0.63301 1.26696 Eigenvalue 1 is 2.01D-09 Eigenvector: D18 D19 D54 D60 D17 1 -0.27540 -0.23354 -0.22969 -0.22475 -0.22178 D55 D56 D61 D62 D57 1 -0.21305 -0.21006 -0.20811 -0.20511 -0.20396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-5.86065615D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01749 0.38865 0.16185 0.30948 0.12253 Iteration 1 RMS(Cart)= 0.00116993 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27529 -0.00002 -0.00005 -0.00005 -0.00010 3.27519 R2 3.24646 0.00001 0.00004 -0.00004 -0.00001 3.24645 R3 2.55973 0.00000 0.00000 0.00001 0.00001 2.55974 R4 2.54169 -0.00001 -0.00002 -0.00004 -0.00006 2.54163 R5 2.65430 0.00000 -0.00004 -0.00004 -0.00008 2.65422 R6 1.84123 0.00000 0.00001 -0.00006 -0.00005 1.84118 R7 2.55567 -0.00002 -0.00005 0.00002 -0.00004 2.55564 R8 2.54006 -0.00002 -0.00006 0.00000 -0.00007 2.54000 R9 2.73582 0.00002 0.00003 0.00000 0.00002 2.73584 R10 2.49455 0.00001 0.00002 0.00001 0.00003 2.49458 R11 2.56888 0.00003 0.00009 0.00003 0.00012 2.56900 R12 2.49750 -0.00002 -0.00004 -0.00005 -0.00010 2.49740 R13 2.46236 -0.00002 -0.00005 0.00001 -0.00004 2.46232 R14 2.60715 0.00000 0.00003 0.00000 0.00003 2.60718 R15 2.19178 0.00009 0.00007 -0.00002 0.00005 2.19184 R16 2.04250 0.00001 0.00001 0.00000 0.00002 2.04252 R17 2.04182 -0.00001 -0.00002 -0.00002 -0.00004 2.04177 R18 2.93585 -0.00002 -0.00006 -0.00002 -0.00008 2.93576 R19 2.06046 0.00001 0.00001 -0.00001 0.00000 2.06046 R20 2.06041 -0.00001 -0.00003 0.00000 -0.00003 2.06038 R21 2.95521 -0.00001 -0.00002 0.00005 0.00002 2.95523 R22 2.88412 0.00000 0.00001 -0.00003 -0.00002 2.88410 R23 2.90165 0.00002 0.00006 0.00000 0.00006 2.90171 R24 2.84684 -0.00001 0.00001 -0.00001 0.00000 2.84684 R25 2.06373 0.00001 0.00002 0.00002 0.00004 2.06377 R26 2.06365 0.00000 0.00002 -0.00003 -0.00001 2.06364 R27 2.06421 0.00000 0.00001 0.00001 0.00002 2.06423 R28 2.06412 -0.00001 -0.00002 0.00001 -0.00001 2.06411 R29 2.58136 0.00001 0.00000 0.00002 0.00002 2.58138 R30 2.04049 0.00000 0.00001 -0.00001 0.00000 2.04049 R31 2.78669 0.00001 0.00002 0.00003 0.00004 2.78674 R32 2.71248 0.00002 0.00005 0.00005 0.00010 2.71257 R33 2.64609 0.00001 0.00003 0.00002 0.00005 2.64614 R34 2.64545 -0.00001 -0.00005 0.00000 -0.00005 2.64540 R35 2.61843 -0.00001 -0.00002 -0.00004 -0.00005 2.61838 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64506 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R39 2.64409 -0.00001 -0.00004 -0.00002 -0.00006 2.64403 R40 2.61936 0.00000 0.00002 -0.00001 0.00001 2.61937 R41 2.04842 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 0.00000 2.63382 R44 2.63594 0.00001 0.00001 0.00000 0.00001 2.63595 R45 2.61787 -0.00001 -0.00004 0.00002 -0.00001 2.61785 R46 2.04402 -0.00001 -0.00003 0.00000 -0.00003 2.04399 R47 2.61713 0.00001 0.00002 0.00001 0.00004 2.61717 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04686 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61594 0.00002 0.00004 0.00000 0.00004 2.61598 R51 2.04730 0.00000 -0.00001 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00002 0.00003 1.56339 A2 1.86040 0.00000 0.00002 0.00000 0.00001 1.86041 A3 1.91277 0.00001 0.00003 0.00004 0.00007 1.91283 A4 2.11321 -0.00001 0.00001 -0.00001 -0.00001 2.11321 A5 2.25534 0.00000 -0.00004 -0.00001 -0.00005 2.25529 A6 1.78844 0.00000 0.00000 -0.00003 -0.00003 1.78841 A7 1.78576 -0.00001 -0.00002 0.00003 0.00001 1.78577 A8 1.95755 0.00001 0.00006 -0.00004 0.00002 1.95757 A9 2.00889 -0.00001 -0.00004 -0.00001 -0.00005 2.00885 A10 2.12274 0.00001 0.00005 0.00002 0.00007 2.12281 A11 2.15152 0.00000 -0.00001 -0.00001 -0.00002 2.15150 A12 1.92890 0.00001 0.00003 -0.00003 0.00001 1.92890 A13 2.14442 -0.00001 -0.00005 -0.00005 -0.00010 2.14432 A14 2.20984 0.00000 0.00001 0.00008 0.00009 2.20993 A15 1.95440 0.00001 0.00008 0.00002 0.00010 1.95450 A16 1.90040 0.00000 0.00004 -0.00009 -0.00005 1.90035 A17 1.86039 0.00000 0.00009 0.00003 0.00012 1.86051 A18 1.93139 0.00000 0.00002 -0.00005 -0.00002 1.93137 A19 1.91801 -0.00002 -0.00013 -0.00002 -0.00015 1.91786 A20 1.89713 0.00000 -0.00011 0.00011 0.00000 1.89714 A21 1.91348 -0.00001 -0.00003 0.00007 0.00005 1.91352 A22 1.92925 0.00003 0.00021 -0.00003 0.00019 1.92943 A23 1.86971 0.00000 0.00001 0.00003 0.00004 1.86975 A24 1.91525 -0.00003 -0.00031 -0.00004 -0.00036 1.91489 A25 1.90800 0.00002 0.00012 -0.00009 0.00003 1.90803 A26 1.92757 -0.00001 0.00000 0.00007 0.00007 1.92764 A27 1.94401 0.00003 0.00019 0.00000 0.00019 1.94420 A28 1.92663 -0.00002 -0.00002 0.00001 -0.00001 1.92662 A29 1.88505 -0.00001 -0.00015 0.00001 -0.00015 1.88490 A30 1.91495 -0.00002 -0.00014 0.00005 -0.00009 1.91486 A31 1.90202 0.00000 0.00015 -0.00004 0.00011 1.90213 A32 1.88999 0.00001 -0.00002 -0.00003 -0.00005 1.88994 A33 1.92304 0.00000 -0.00010 0.00000 -0.00010 1.92294 A34 1.92525 -0.00001 -0.00003 -0.00002 -0.00005 1.92520 A35 1.92869 0.00001 0.00009 0.00005 0.00014 1.92884 A36 1.89859 0.00001 0.00003 -0.00003 0.00001 1.89860 A37 1.89675 0.00000 -0.00002 0.00002 0.00000 1.89676 A38 1.89076 0.00000 0.00002 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0.00085 2.36962 D64 -0.78829 -0.00001 0.00072 0.00011 0.00083 -0.78746 D65 -1.76553 0.00001 0.00105 -0.00004 0.00101 -1.76452 D66 1.36059 0.00001 0.00084 0.00015 0.00099 1.36158 D67 0.30854 0.00001 0.00114 -0.00008 0.00106 0.30960 D68 -2.84852 0.00001 0.00093 0.00011 0.00104 -2.84748 D69 -0.01489 0.00001 0.00024 -0.00019 0.00005 -0.01484 D70 3.13779 0.00000 -0.00015 -0.00025 -0.00040 3.13738 D71 3.10432 0.00001 0.00018 0.00015 0.00033 3.10465 D72 -0.02618 0.00000 -0.00021 0.00008 -0.00013 -0.02631 D73 2.83168 -0.00001 0.00018 0.00018 0.00036 2.83204 D74 -0.30783 0.00000 0.00034 0.00033 0.00067 -0.30716 D75 -0.32151 0.00000 0.00059 0.00025 0.00084 -0.32068 D76 2.82217 0.00001 0.00075 0.00039 0.00115 2.82331 D77 3.13247 0.00000 0.00022 0.00021 0.00043 3.13289 D78 -0.02745 0.00000 0.00006 0.00007 0.00013 -0.02732 D79 -0.01120 0.00000 0.00005 0.00007 0.00012 -0.01108 D80 3.11207 0.00000 -0.00011 -0.00007 -0.00018 3.11189 D81 -3.13612 0.00000 -0.00020 -0.00014 -0.00034 -3.13646 D82 -0.00106 0.00000 -0.00024 -0.00013 -0.00038 -0.00143 D83 0.00752 0.00000 -0.00004 0.00001 -0.00004 0.00748 D84 -3.14061 0.00000 -0.00008 0.00001 -0.00007 -3.14068 D85 0.00732 0.00000 -0.00004 -0.00008 -0.00013 0.00719 D86 3.13933 0.00000 -0.00012 -0.00007 -0.00018 3.13915 D87 -3.11619 0.00000 0.00011 0.00005 0.00016 -3.11603 D88 0.01582 0.00000 0.00004 0.00007 0.00011 0.01592 D89 3.13800 0.00000 -0.00010 0.00002 -0.00008 3.13792 D90 0.00032 0.00000 0.00003 0.00003 0.00005 0.00037 D91 0.00597 0.00000 -0.00002 0.00000 -0.00002 0.00595 D92 -3.13171 0.00000 0.00010 0.00001 0.00011 -3.13160 D93 3.14157 0.00000 0.00011 0.00005 0.00016 -3.14146 D94 0.00317 0.00000 0.00011 0.00000 0.00011 0.00328 D95 -0.00394 0.00000 -0.00002 0.00004 0.00003 -0.00391 D96 3.14085 0.00000 -0.00001 -0.00001 -0.00002 3.14082 D97 -0.00004 0.00000 0.00002 -0.00006 -0.00004 -0.00008 D98 -3.13507 0.00000 0.00006 -0.00006 0.00000 -3.13507 D99 3.13835 0.00000 0.00002 -0.00001 0.00002 3.13837 D100 0.00332 0.00000 0.00006 -0.00001 0.00005 0.00337 D101 -3.10945 0.00000 -0.00025 0.00001 -0.00025 -3.10970 D102 0.02750 0.00000 -0.00017 0.00002 -0.00015 0.02735 D103 0.00201 0.00000 -0.00021 0.00000 -0.00020 0.00181 D104 3.13896 0.00000 -0.00013 0.00002 -0.00011 3.13885 D105 -0.02220 0.00000 0.00015 -0.00006 0.00009 -0.02211 D106 3.10853 0.00000 0.00028 0.00000 0.00028 3.10881 D107 -3.13291 0.00000 0.00010 -0.00005 0.00005 -3.13286 D108 -0.00218 0.00000 0.00023 0.00001 0.00023 -0.00194 D109 3.13906 0.00000 0.00004 0.00004 0.00007 3.13914 D110 -0.00056 0.00000 0.00008 0.00002 0.00009 -0.00047 D111 0.00215 0.00000 -0.00004 0.00002 -0.00002 0.00212 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14048 0.00000 0.00009 -0.00006 0.00002 -3.14045 D114 0.00062 0.00000 0.00006 0.00004 0.00010 0.00072 D115 -0.00086 0.00000 0.00005 -0.00004 0.00000 -0.00085 D116 3.14024 0.00000 0.00002 0.00006 0.00008 3.14032 D117 0.00074 0.00000 -0.00003 0.00005 0.00002 0.00075 D118 3.14122 0.00000 -0.00007 0.00008 0.00001 3.14123 D119 -3.14036 0.00000 -0.00001 -0.00005 -0.00006 -3.14042 D120 0.00013 0.00000 -0.00005 -0.00001 -0.00007 0.00006 D121 3.13172 0.00000 0.00002 0.00003 0.00004 3.13177 D122 0.00080 0.00000 -0.00011 -0.00003 -0.00014 0.00066 D123 -0.00879 0.00000 0.00006 -0.00001 0.00005 -0.00874 D124 -3.13970 0.00000 -0.00007 -0.00007 -0.00014 -3.13984 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.005857 0.000006 NO RMS Displacement 0.001170 0.000004 NO Predicted change in Energy=-1.052965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992985 7.927770 6.677520 2 9 0 -2.006264 10.812404 2.835665 3 9 0 2.413128 9.468881 0.000745 4 8 0 1.072869 8.392746 4.471912 5 7 0 1.117143 11.169845 5.084149 6 7 0 2.152937 10.906376 5.912799 7 7 0 2.697764 12.552845 4.461782 8 7 0 -0.511679 7.357600 6.486093 9 7 0 3.790432 4.282728 11.978308 10 6 0 3.071596 11.760299 5.501129 11 6 0 1.462072 12.146784 4.227852 12 6 0 -0.104736 10.395769 5.145685 13 6 0 -0.064382 9.168682 4.193787 14 6 0 -1.365371 8.319480 4.372341 15 6 0 -1.374463 7.104487 3.433445 16 6 0 -1.499708 7.859113 5.800456 17 6 0 -2.209428 7.235452 8.040635 18 6 0 -0.891172 7.006663 7.765268 19 6 0 2.998220 4.744699 11.268182 20 6 0 0.109509 6.428508 8.681263 21 6 0 -0.108487 6.398063 10.064132 22 6 0 0.832921 5.843526 10.916237 23 6 0 2.017648 5.316247 10.389389 24 6 0 2.251318 5.348776 9.010265 25 6 0 1.300466 5.902227 8.167134 26 6 0 0.062986 9.652140 2.751795 27 6 0 1.188580 9.325037 1.997738 28 6 0 1.314179 9.799327 0.702224 29 6 0 0.354147 10.600117 0.106285 30 6 0 -0.774478 10.932542 0.847149 31 6 0 -0.898468 10.457694 2.141555 32 1 0 4.043255 11.817743 5.971049 33 1 0 0.791248 12.526706 3.470854 34 1 0 0.903445 7.944922 5.320457 35 1 0 -2.219760 8.957384 4.136150 36 1 0 -2.757936 7.022187 8.945942 37 1 0 -1.011681 6.825056 10.485827 38 1 0 0.658393 5.825492 11.985801 39 1 0 3.170027 4.940340 8.605073 40 1 0 1.475210 5.923724 7.097964 41 1 0 1.961645 8.704682 2.430707 42 1 0 0.486771 10.953664 -0.908927 43 1 0 -1.557608 11.555927 0.432636 44 1 0 -0.946211 11.044670 4.901341 45 1 0 -0.209731 10.061022 6.178009 46 1 0 -0.495887 6.481784 3.614756 47 1 0 -2.271597 6.503820 3.599479 48 1 0 -1.365239 7.427054 2.389921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904547 0.000000 3 F 8.728139 5.419673 0.000000 4 O 4.648879 4.244184 4.790167 0.000000 5 N 5.472023 3.865115 5.514876 2.844129 0.000000 6 N 5.994782 5.174605 6.089867 3.092093 1.352385 7 N 7.660642 5.272691 5.430719 4.466185 2.190523 8 N 2.553159 5.243575 7.421034 2.763918 4.376267 9 N 9.348766 12.642241 13.124602 8.979053 10.104864 10 C 7.269892 5.812733 5.994864 4.049026 2.083842 11 C 6.606700 3.968388 5.093536 3.782042 1.344110 12 C 4.096281 3.020858 5.802514 2.419260 1.447746 13 C 4.035531 2.883959 4.879526 1.404553 2.488654 14 C 2.848932 2.997797 5.891438 2.441372 3.846313 15 C 3.717718 3.808563 5.632020 2.954227 5.045796 16 C 1.733157 4.215271 7.179018 2.944137 4.280414 17 C 1.717949 6.318826 9.539186 4.984836 5.940230 18 C 2.539538 6.326774 8.790264 4.077362 5.343576 19 C 8.191499 11.531228 12.231736 7.950126 9.113902 20 C 3.986006 7.606974 9.481663 4.743936 6.036127 21 C 4.704197 8.679786 10.819438 6.053701 7.005162 22 C 6.078516 9.901836 11.609833 6.934366 7.903398 23 C 6.760508 10.171447 11.194851 6.736021 7.951168 24 C 6.292506 9.279219 9.908224 5.590272 7.112354 25 C 4.975489 7.966734 8.980476 4.461967 6.106243 26 C 5.265332 2.373823 3.622849 2.358970 2.975660 27 C 6.429480 3.622348 2.346953 2.646525 3.596436 28 C 7.599905 4.074706 1.344975 4.030787 4.595478 29 C 7.843842 3.614709 2.351647 4.944466 5.068125 30 C 6.924136 2.342205 3.608260 4.796057 4.646150 31 C 5.600223 1.354555 4.065401 3.685206 3.637129 32 H 8.070915 6.887526 6.619592 4.775061 3.125459 33 H 6.764122 3.341911 4.901270 4.262752 2.133074 34 H 4.126025 4.781532 5.735934 0.974310 3.240623 35 H 2.848955 2.275509 6.231121 3.357522 4.114439 36 H 2.453786 7.229539 10.618040 6.047350 6.865329 37 H 4.432240 8.684072 11.342666 6.555164 7.251703 38 H 6.777166 10.756145 12.648911 7.951171 8.741015 39 H 7.114978 9.724257 9.752694 5.779291 7.444324 40 H 4.915052 7.361185 7.988639 3.626858 5.630759 41 H 6.571710 4.511183 2.586997 2.248053 3.719000 42 H 8.878001 4.500794 2.596716 5.987924 6.030013 43 H 7.363586 2.555126 4.506555 5.765489 5.379584 44 H 4.130274 2.333383 6.146879 3.360624 2.075215 45 H 3.542144 3.868251 6.737107 2.709054 2.046121 46 H 4.207957 4.652148 5.517807 2.616770 5.170967 47 H 3.467329 4.383800 6.609775 3.938862 5.954796 48 H 4.613435 3.474218 4.914599 3.348376 5.237325 6 7 8 9 10 6 N 0.000000 7 N 2.261226 0.000000 8 N 4.474668 6.433422 0.000000 9 N 9.129321 11.228843 7.624134 0.000000 10 C 1.320072 1.359455 5.761404 9.918904 0.000000 11 C 2.203396 1.321569 5.650808 11.284246 2.088342 12 C 2.438498 3.602042 3.345559 9.961242 3.475251 13 C 3.300165 4.376509 2.955463 9.966489 4.273170 14 C 4.630717 5.868428 2.474258 10.036354 5.727135 15 C 5.748401 6.879325 3.182314 10.375604 6.761608 16 C 4.758177 6.437541 1.303002 8.884929 6.017115 17 C 6.085524 8.072384 2.305184 7.760295 7.403550 18 C 5.282614 7.386042 1.379660 6.861993 6.589910 19 C 8.207368 10.362649 6.481899 1.159869 9.082012 20 C 5.647238 7.874679 2.463302 5.387399 6.878605 21 C 6.532419 8.783092 3.726344 4.831179 7.725769 22 C 7.239426 9.494872 4.870990 3.508697 8.327261 23 C 7.162939 9.379094 5.079403 2.595302 8.156697 24 C 6.363245 8.531507 4.247466 3.509218 7.354898 25 C 5.554300 7.740335 2.868427 4.831952 6.675440 26 C 3.991610 4.275535 4.420422 11.307209 4.588562 27 C 4.331088 4.332193 5.187198 11.480693 4.663689 28 C 5.392510 4.861116 6.538267 12.795107 5.473885 29 C 6.086464 5.317523 7.208712 13.880288 6.151007 30 C 5.850748 5.267582 6.681839 13.746314 6.094013 31 C 4.871824 4.765081 5.351187 12.525083 5.361429 32 H 2.099353 2.151419 6.395746 9.639893 1.080854 33 H 3.231526 2.148820 6.124455 12.220273 3.147917 34 H 3.268380 5.018950 1.925157 8.128551 4.392109 35 H 5.106421 6.100444 3.316486 10.930428 6.141494 36 H 6.957267 8.969979 3.347989 7.718873 8.264375 37 H 6.898157 9.102563 4.065892 5.634822 8.116464 38 H 8.057940 10.296949 5.827796 3.491396 9.115726 39 H 6.623926 8.679868 4.887553 3.492287 7.493731 40 H 5.166310 7.238048 2.525492 5.645430 6.258110 41 H 4.124198 4.413105 4.937420 10.679645 4.471720 42 H 7.022413 6.024150 8.283411 14.882755 6.958505 43 H 6.649981 5.944414 7.440716 14.656176 6.867380 44 H 3.262958 3.968168 4.036675 10.873965 4.124881 45 H 2.523323 4.196205 2.737623 9.112270 3.756703 46 H 5.645732 6.911920 3.001980 9.651808 6.644401 47 H 6.656610 7.875837 3.486947 10.577629 7.732824 48 H 6.074037 6.861074 4.184736 11.331589 6.938454 11 12 13 14 15 11 C 0.000000 12 C 2.522570 0.000000 13 C 3.346687 1.553538 0.000000 14 C 4.760627 2.549164 1.563841 0.000000 15 C 5.839672 3.921289 2.560338 1.535518 0.000000 16 C 5.443284 2.968045 2.521213 1.506485 2.487546 17 C 7.220693 4.774732 4.810077 3.917132 4.684070 18 C 6.668727 4.355081 4.255983 3.668829 4.359797 19 C 10.330385 8.890888 8.888094 8.909130 9.277503 20 C 7.372990 5.318399 5.260821 4.931314 5.495336 21 C 8.341260 6.338201 6.491474 6.137433 6.787322 22 C 9.212024 7.409547 7.553354 7.333854 7.902832 23 C 9.215716 7.602794 7.586935 7.527887 7.942882 24 C 8.349089 6.779241 6.569064 6.589071 6.879660 25 C 7.385022 5.594253 5.321656 5.229747 5.568526 26 C 3.218607 2.512334 1.526202 2.538179 3.003571 27 C 3.607002 3.567731 2.533178 3.629402 3.682566 28 C 4.238217 4.702490 3.806462 4.779089 4.685139 29 C 4.539492 5.064374 4.351074 5.133935 5.126160 30 C 4.231511 4.383388 3.849081 4.427666 4.658639 31 C 3.574606 3.107836 2.562988 3.125119 3.624852 32 H 3.132014 4.461958 5.200853 6.636787 7.616159 33 H 1.080459 2.854600 3.539924 4.812945 5.838850 34 H 4.377384 2.655866 1.924491 2.487317 3.075063 35 H 4.872019 2.749807 2.166477 1.092103 2.154425 36 H 8.144344 5.732580 5.869042 4.953790 5.684047 37 H 8.579190 6.487654 6.780836 6.303421 7.067233 38 H 10.039442 8.261778 8.509689 8.263193 8.883193 39 H 8.602907 7.242454 6.913734 7.064307 7.216762 40 H 6.853043 5.129016 4.618911 4.608424 4.789941 41 H 3.915018 3.807992 2.725532 3.871351 3.833500 42 H 5.362951 6.108965 5.433932 6.185559 6.093976 43 H 4.885820 5.066521 4.698395 5.102237 5.371565 44 H 2.732777 1.090347 2.190340 2.807525 4.226483 45 H 3.308842 1.090308 2.180490 2.762048 4.198849 46 H 6.025090 4.220903 2.782246 2.169577 1.092030 47 H 6.795453 4.715220 3.510910 2.171447 1.092345 48 H 5.800649 4.242213 2.824788 2.174032 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226538 1.366005 0.000000 19 C 7.734788 6.613661 5.702127 0.000000 20 C 3.596562 2.537525 1.474677 4.227530 0.000000 21 C 4.716894 3.034751 2.503550 3.719540 1.400277 22 C 5.972852 4.411626 3.775446 2.453529 2.420876 23 C 6.316349 5.202708 4.266702 1.435432 2.792098 24 C 5.538489 4.939432 3.764818 2.453765 2.421035 25 C 4.155904 3.756707 2.486876 3.720045 1.399885 26 C 3.866690 6.243082 5.748380 10.258041 6.749263 27 C 4.882263 7.240817 6.554742 10.497401 7.363680 28 C 6.137944 8.534725 7.908801 11.833204 8.745211 29 C 6.585854 8.991485 8.551243 12.878858 9.538995 30 C 5.874281 8.214244 7.955282 12.693328 9.079708 31 C 4.527878 6.848402 6.598168 11.450669 7.747138 32 H 6.813537 8.023504 7.121396 8.898296 7.201629 33 H 5.697539 7.608175 7.193289 11.235154 8.049916 34 H 2.452123 4.194365 3.174599 7.071417 3.771586 35 H 2.120045 4.267336 4.329082 9.789786 5.699014 36 H 3.489651 1.079780 2.208855 6.611587 2.940196 37 H 4.822877 2.753542 2.729276 4.584678 2.161197 38 H 6.859410 5.077078 4.648571 2.675422 3.403656 39 H 6.179930 5.875769 4.633389 2.675806 3.404000 40 H 3.778808 4.023160 2.686599 4.593514 2.150995 41 H 4.904198 7.143373 6.283261 9.739451 6.905130 42 H 7.651024 10.059286 9.629081 13.897503 10.610895 43 H 6.517920 8.773427 8.654908 13.585192 9.854418 44 H 3.355971 5.095196 4.950819 9.786973 6.058986 45 H 2.579727 3.930905 3.508969 8.028954 4.423048 46 H 2.771638 4.805481 4.202202 8.590761 5.102827 47 H 2.697579 4.501446 4.417264 9.469661 5.612475 48 H 3.440423 5.716637 5.412562 10.249796 6.538575 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407607 1.399703 0.000000 24 C 2.789323 2.426800 1.399158 0.000000 25 C 2.414457 2.789196 2.407517 1.386109 0.000000 26 C 8.005541 9.041928 8.997416 7.904187 6.702171 27 C 8.678496 9.580556 9.336892 8.131150 7.056175 28 C 10.061705 10.963852 10.697384 9.471493 8.420954 29 C 10.818041 11.819876 11.680272 10.509838 9.377792 30 C 10.293582 11.395980 11.418979 10.342647 9.120945 31 C 8.937109 10.063961 10.147166 9.121479 7.867350 32 H 7.960102 8.393593 8.117527 7.368541 6.880335 33 H 9.046608 10.005018 10.067815 9.183657 8.136220 34 H 5.091093 5.977758 5.817684 4.708653 3.526159 35 H 6.793274 8.061300 8.385493 7.534559 6.162370 36 H 2.942696 4.262108 5.272568 5.281768 4.281527 37 H 1.084393 2.133357 3.385652 3.873481 3.402054 38 H 2.146801 1.083860 2.157647 3.408590 3.873030 39 H 3.873302 3.408707 2.157096 1.083986 2.147621 40 H 3.395769 3.872748 3.390684 2.142382 1.083569 41 H 8.238635 9.025766 8.650158 7.391657 6.418528 42 H 11.896044 12.886731 12.719119 11.529039 10.418925 43 H 11.021308 12.175880 12.282222 11.252215 9.997768 44 H 6.996224 8.148386 8.468645 7.716907 6.492895 45 H 5.341299 6.428469 6.723825 6.023595 4.851071 46 H 6.461544 7.448808 7.319289 6.159737 4.928176 47 H 6.817769 7.975524 8.118549 7.146152 5.829667 48 H 7.844219 8.946370 8.938172 7.824812 6.542727 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405804 1.385309 0.000000 29 C 2.825272 2.428930 1.384944 0.000000 30 C 2.443042 2.785951 2.380686 1.390388 0.000000 31 C 1.394885 2.378942 2.720464 2.394086 1.384319 32 H 5.558415 5.490897 6.267566 7.034742 7.088616 33 H 3.051318 3.546636 3.921398 3.901682 3.446256 34 H 3.196716 3.609223 4.993556 5.877022 5.634873 35 H 2.758632 4.040391 4.998944 5.056025 4.099710 36 H 7.296691 8.315988 9.604869 10.031260 9.209530 37 H 8.304370 9.118044 10.486887 11.128858 10.480068 38 H 10.013222 10.596666 11.980840 12.806737 12.337125 39 H 8.131151 8.173652 9.460917 10.592057 10.566503 40 H 5.897851 6.137052 7.480089 8.485813 8.319979 41 H 2.146085 1.081634 2.145953 3.402891 3.867478 42 H 3.908253 3.404946 2.147767 1.083161 2.162174 43 H 3.410165 3.868845 3.377200 2.162148 1.083385 44 H 2.752847 3.993167 4.928776 4.988098 4.059377 45 H 3.461286 4.468961 5.689904 6.121635 5.431073 46 H 3.332896 3.679166 4.771296 5.476549 5.248477 47 H 4.010083 4.743171 5.666766 5.989707 5.424967 48 H 2.668668 3.205955 3.956676 4.270786 3.875254 31 32 33 34 35 31 C 0.000000 32 H 6.398076 0.000000 33 H 2.983787 4.162830 0.000000 34 H 4.434675 5.027963 4.942304 0.000000 35 H 2.824032 7.125578 4.716869 3.490283 0.000000 36 H 7.846020 8.837621 8.536571 5.234624 5.212362 37 H 9.101415 8.417988 9.217875 5.621641 6.806223 38 H 10.990464 9.140109 10.836432 6.998488 8.928019 39 H 9.421832 7.416150 9.464235 4.995358 8.072033 40 H 7.124411 6.527193 7.564596 2.751670 5.623899 41 H 3.367032 5.153471 4.130327 3.169807 4.522890 42 H 3.386784 7.792899 4.663651 6.930467 6.063270 43 H 2.135646 7.881131 3.961099 6.556442 4.572405 44 H 2.821922 5.161074 2.694716 3.633913 2.562071 45 H 4.113960 4.606168 3.796083 2.540165 3.070411 46 H 4.259138 7.391101 6.182112 2.647323 3.061402 47 H 4.432172 8.587169 6.758160 3.888372 2.512106 48 H 3.076418 7.832908 5.641393 3.742080 2.474153 36 37 38 39 40 36 H 0.000000 37 H 2.336561 0.000000 38 H 4.726957 2.457274 0.000000 39 H 6.292140 4.957426 4.303617 0.000000 40 H 4.747754 4.298213 4.956590 2.472008 0.000000 41 H 8.219095 8.789688 10.064195 7.331661 5.454689 42 H 11.095182 12.211928 13.878098 11.570485 9.507240 43 H 9.719669 11.124110 13.085265 11.528454 9.238306 44 H 5.985108 6.999708 8.944504 8.241595 6.075568 45 H 4.836251 5.447192 7.240429 6.598090 4.560985 46 H 5.816395 6.898950 8.475700 6.381084 4.040965 47 H 5.393505 7.008022 8.909286 7.557229 5.158922 48 H 6.714532 8.125953 9.936851 8.085821 5.700336 41 42 43 44 45 41 H 0.000000 42 H 4.287928 0.000000 43 H 4.950457 2.518332 0.000000 44 H 4.476070 5.985059 4.539220 0.000000 45 H 4.538370 7.176808 6.087760 1.771961 0.000000 46 H 3.518907 6.436383 6.082768 4.762145 4.411700 47 H 4.912245 6.909083 6.005202 4.906201 4.853225 48 H 3.564008 5.171974 4.573354 4.423795 4.756322 46 47 48 46 H 0.000000 47 H 1.775913 0.000000 48 H 1.774691 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729772 0.0655509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4902992417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4478427608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.001126 -0.000502 0.000542 Rot= 1.000000 0.000017 0.000010 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3428 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2707 2642. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775718 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 -0.000015572 0.000004213 -0.000003741 2 9 0.000006330 0.000001741 0.000003872 3 9 0.000011807 -0.000004650 -0.000005753 4 8 0.000014850 0.000009897 -0.000016401 5 7 -0.000005767 -0.000011853 0.000020844 6 7 -0.000001166 0.000015420 -0.000015390 7 7 0.000040057 0.000011295 0.000010140 8 7 -0.000008686 0.000019725 0.000012617 9 7 0.000016602 -0.000014145 0.000012197 10 6 -0.000003694 0.000002799 -0.000010696 11 6 -0.000007357 -0.000029549 0.000009456 12 6 0.000012318 -0.000000392 -0.000003054 13 6 -0.000024610 0.000003836 0.000004386 14 6 -0.000007509 0.000004283 -0.000019634 15 6 -0.000010087 -0.000001720 0.000004271 16 6 0.000012541 -0.000000559 -0.000005619 17 6 0.000017501 0.000015387 0.000001688 18 6 0.000003790 -0.000023455 0.000001261 19 6 -0.000025726 0.000015768 -0.000027854 20 6 -0.000008104 0.000006515 0.000001240 21 6 -0.000004641 0.000014239 -0.000008613 22 6 0.000003204 -0.000008847 0.000008996 23 6 0.000015203 -0.000013797 0.000014341 24 6 0.000008027 -0.000002331 0.000000106 25 6 -0.000002417 -0.000004969 -0.000005366 26 6 0.000001234 -0.000009710 -0.000009013 27 6 0.000005385 0.000003211 -0.000013556 28 6 -0.000019878 0.000006277 0.000011881 29 6 0.000001703 -0.000007176 -0.000000641 30 6 0.000001248 0.000003165 -0.000001900 31 6 -0.000013099 0.000005006 -0.000000741 32 1 -0.000000402 -0.000004187 -0.000003524 33 1 -0.000001997 0.000009490 -0.000007330 34 1 -0.000005196 -0.000014855 0.000018719 35 1 0.000005401 0.000000335 0.000002065 36 1 0.000000799 -0.000004937 0.000002283 37 1 0.000001199 -0.000003632 -0.000003360 38 1 -0.000000686 -0.000000886 -0.000001832 39 1 -0.000003927 -0.000001706 -0.000000896 40 1 -0.000003648 -0.000000253 -0.000000429 41 1 -0.000001677 -0.000001504 0.000002619 42 1 0.000002141 0.000000769 0.000000936 43 1 -0.000000135 0.000001528 0.000006510 44 1 -0.000009465 -0.000003331 0.000010602 45 1 -0.000001745 0.000008655 0.000001025 46 1 0.000005923 -0.000002526 -0.000002565 47 1 0.000000699 0.000003879 0.000001494 48 1 -0.000000770 0.000003538 0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040057 RMS 0.000010117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030272 RMS 0.000005422 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -7.55D-08 DEPred=-1.05D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 4.36D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00203 0.00312 0.00374 0.00425 Eigenvalues --- 0.00726 0.00754 0.00813 0.01029 0.01398 Eigenvalues --- 0.01570 0.01607 0.01770 0.01825 0.01884 Eigenvalues --- 0.01979 0.02039 0.02068 0.02099 0.02103 Eigenvalues --- 0.02170 0.02197 0.02200 0.02235 0.02282 Eigenvalues --- 0.02336 0.02365 0.02453 0.02617 0.02788 Eigenvalues --- 0.02821 0.03256 0.03698 0.04174 0.04453 Eigenvalues --- 0.04512 0.04711 0.04877 0.05199 0.05307 Eigenvalues --- 0.05431 0.05581 0.05704 0.06589 0.06916 Eigenvalues --- 0.07335 0.08251 0.08656 0.08832 0.09579 Eigenvalues --- 0.11660 0.11872 0.13168 0.13594 0.14116 Eigenvalues --- 0.14373 0.14936 0.15233 0.15359 0.15730 Eigenvalues --- 0.15802 0.15913 0.15956 0.16298 0.17171 Eigenvalues --- 0.17418 0.18600 0.19424 0.19770 0.20055 Eigenvalues --- 0.20839 0.21459 0.21758 0.21900 0.22311 Eigenvalues --- 0.22561 0.22696 0.23028 0.23333 0.23819 Eigenvalues --- 0.23984 0.24800 0.24966 0.26163 0.26275 Eigenvalues --- 0.27424 0.28171 0.28683 0.29736 0.30209 Eigenvalues --- 0.31384 0.32114 0.32713 0.32954 0.34023 Eigenvalues --- 0.34363 0.34388 0.34512 0.34818 0.35043 Eigenvalues --- 0.35094 0.35391 0.35440 0.35569 0.35613 Eigenvalues --- 0.35696 0.35837 0.36019 0.36317 0.36564 Eigenvalues --- 0.36984 0.37322 0.37586 0.38831 0.40163 Eigenvalues --- 0.40546 0.41016 0.42448 0.43050 0.43307 Eigenvalues --- 0.44663 0.44812 0.45550 0.46311 0.47177 Eigenvalues --- 0.47987 0.48693 0.49250 0.49998 0.50550 Eigenvalues --- 0.50707 0.52242 0.53012 0.54508 0.58770 Eigenvalues --- 0.60847 0.63413 1.27567 Eigenvalue 1 is 1.01D-07 Eigenvector: D62 D61 D60 D56 D55 1 0.28528 0.28158 0.27470 0.25789 0.25419 D54 D59 D58 D57 D65 1 0.24731 0.23100 0.22731 0.22042 0.15392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-1.49010088D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03018 0.01816 0.56085 0.20826 0.18255 Iteration 1 RMS(Cart)= 0.00068098 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27519 0.00001 0.00005 -0.00002 0.00003 3.27522 R2 3.24645 0.00001 0.00004 0.00001 0.00005 3.24650 R3 2.55974 0.00000 -0.00001 0.00000 0.00000 2.55973 R4 2.54163 0.00001 0.00003 -0.00003 0.00001 2.54164 R5 2.65422 0.00001 0.00004 -0.00005 -0.00002 2.65420 R6 1.84118 0.00002 0.00005 -0.00002 0.00003 1.84121 R7 2.55564 -0.00001 -0.00002 0.00001 -0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00002 0.00002 2.54002 R9 2.73584 0.00001 0.00000 0.00007 0.00007 2.73591 R10 2.49458 0.00000 -0.00001 0.00001 0.00000 2.49458 R11 2.56900 -0.00002 -0.00003 0.00000 -0.00003 2.56897 R12 2.49740 0.00003 0.00005 -0.00001 0.00004 2.49744 R13 2.46232 0.00000 -0.00001 -0.00001 -0.00002 2.46230 R14 2.60718 0.00000 -0.00001 -0.00004 -0.00004 2.60714 R15 2.19184 0.00002 0.00002 -0.00001 0.00001 2.19184 R16 2.04252 0.00000 -0.00001 -0.00001 -0.00002 2.04250 R17 2.04177 0.00001 0.00002 0.00002 0.00005 2.04182 R18 2.93576 0.00001 0.00002 0.00000 0.00002 2.93578 R19 2.06046 0.00000 0.00001 0.00002 0.00002 2.06048 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95523 -0.00001 -0.00005 0.00003 -0.00002 2.95522 R22 2.88410 0.00001 0.00003 -0.00001 0.00002 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00001 -0.00003 -0.00002 2.84682 R25 2.06377 -0.00001 -0.00002 0.00002 0.00001 2.06378 R26 2.06364 0.00001 0.00002 -0.00002 0.00000 2.06364 R27 2.06423 0.00000 -0.00001 0.00001 0.00000 2.06423 R28 2.06411 0.00000 -0.00001 0.00001 0.00000 2.06412 R29 2.58138 -0.00001 -0.00002 0.00001 0.00000 2.58137 R30 2.04049 0.00000 0.00001 0.00001 0.00001 2.04050 R31 2.78674 0.00000 -0.00003 0.00000 -0.00003 2.78671 R32 2.71257 -0.00002 -0.00006 0.00006 0.00000 2.71257 R33 2.64614 0.00000 -0.00002 0.00002 0.00000 2.64614 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61838 0.00001 0.00004 -0.00001 0.00003 2.61840 R36 2.04921 0.00000 -0.00001 0.00001 0.00001 2.04921 R37 2.64506 0.00001 0.00001 0.00004 0.00005 2.64510 R38 2.04820 0.00000 0.00000 0.00001 0.00000 2.04820 R39 2.64403 0.00000 0.00001 0.00001 0.00003 2.64405 R40 2.61937 0.00001 0.00001 -0.00001 0.00000 2.61936 R41 2.04844 0.00000 -0.00001 0.00001 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00003 0.00003 2.63385 R44 2.63595 0.00000 0.00000 0.00001 0.00002 2.63597 R45 2.61785 -0.00001 -0.00002 -0.00001 -0.00003 2.61782 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 -0.00002 0.00000 -0.00001 2.61715 R48 2.62745 0.00001 0.00001 -0.00002 -0.00001 2.62744 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00003 0.00003 2.61602 R51 2.04730 0.00000 0.00000 0.00000 -0.00001 2.04729 A1 1.56339 -0.00001 -0.00002 0.00001 -0.00002 1.56337 A2 1.86041 0.00000 0.00000 -0.00001 -0.00001 1.86040 A3 1.91283 -0.00002 -0.00004 -0.00001 -0.00004 1.91279 A4 2.11321 0.00001 0.00001 -0.00001 0.00000 2.11321 A5 2.25529 0.00001 0.00001 0.00002 0.00002 2.25532 A6 1.78841 0.00002 0.00003 0.00000 0.00003 1.78844 A7 1.78577 -0.00001 -0.00003 0.00001 -0.00002 1.78575 A8 1.95757 0.00001 0.00004 0.00002 0.00006 1.95763 A9 2.00885 0.00000 0.00001 -0.00001 0.00001 2.00885 A10 2.12281 0.00000 -0.00002 0.00001 -0.00001 2.12280 A11 2.15150 0.00000 0.00001 -0.00001 0.00000 2.15151 A12 1.92890 0.00001 0.00002 0.00000 0.00002 1.92893 A13 2.14432 0.00000 0.00005 -0.00009 -0.00004 2.14429 A14 2.20993 -0.00001 -0.00008 0.00009 0.00001 2.20994 A15 1.95450 -0.00001 -0.00002 -0.00002 -0.00004 1.95446 A16 1.90035 0.00001 0.00009 0.00003 0.00012 1.90047 A17 1.86051 0.00000 -0.00003 -0.00003 -0.00006 1.86045 A18 1.93137 0.00000 0.00004 0.00002 0.00007 1.93144 A19 1.91786 0.00001 0.00001 -0.00001 0.00000 1.91786 A20 1.89714 -0.00001 -0.00010 0.00001 -0.00009 1.89704 A21 1.91352 0.00000 -0.00008 0.00000 -0.00008 1.91344 A22 1.92943 0.00000 0.00002 -0.00001 0.00001 1.92945 A23 1.86975 0.00000 -0.00003 -0.00002 -0.00005 1.86970 A24 1.91489 0.00000 0.00005 0.00003 0.00008 1.91497 A25 1.90803 0.00001 0.00009 0.00003 0.00012 1.90815 A26 1.92764 -0.00001 -0.00006 -0.00002 -0.00008 1.92756 A27 1.94420 0.00000 0.00000 -0.00005 -0.00005 1.94415 A28 1.92662 0.00000 -0.00001 -0.00004 -0.00005 1.92657 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00001 1.88488 A30 1.91486 0.00000 -0.00004 0.00006 0.00001 1.91487 A31 1.90213 0.00000 0.00004 0.00001 0.00005 1.90218 A32 1.88994 0.00000 0.00003 0.00003 0.00006 1.89000 A33 1.92294 0.00000 0.00000 -0.00001 -0.00001 1.92294 A34 1.92520 0.00000 0.00002 0.00001 0.00003 1.92523 A35 1.92884 -0.00001 -0.00004 0.00001 -0.00003 1.92880 A36 1.89860 0.00000 0.00002 -0.00001 0.00001 1.89861 A37 1.89676 0.00000 -0.00002 0.00001 -0.00001 1.89675 A38 1.89077 0.00000 0.00002 -0.00001 0.00001 1.89077 A39 1.98481 0.00000 -0.00001 -0.00001 -0.00002 1.98479 A40 2.14653 0.00000 0.00002 -0.00007 -0.00005 2.14648 A41 2.15176 0.00000 0.00000 0.00008 0.00007 2.15183 A42 1.92592 0.00001 0.00003 -0.00001 0.00002 1.92593 A43 2.10965 0.00000 0.00002 -0.00006 -0.00004 2.10961 A44 2.24741 -0.00001 -0.00005 0.00007 0.00002 2.24743 A45 1.99297 -0.00001 -0.00003 0.00000 -0.00003 1.99295 A46 2.08172 0.00001 0.00004 0.00001 0.00005 2.08177 A47 2.20844 0.00000 -0.00001 -0.00001 -0.00002 2.20842 A48 2.11333 0.00000 0.00001 0.00002 0.00003 2.11337 A49 2.09043 0.00000 -0.00001 -0.00002 -0.00003 2.09040 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10628 0.00000 0.00001 -0.00001 -0.00001 2.10628 A52 2.10035 0.00000 -0.00002 0.00004 0.00001 2.10036 A53 2.07640 0.00000 0.00002 -0.00002 0.00000 2.07640 A54 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A55 2.09916 0.00000 -0.00001 -0.00001 -0.00002 2.09913 A56 2.09608 0.00000 0.00001 0.00001 0.00002 2.09610 A57 2.09181 0.00001 0.00005 -0.00004 0.00001 2.09182 A58 2.09280 0.00000 -0.00003 0.00004 0.00000 2.09281 A59 2.09857 0.00000 -0.00002 0.00000 -0.00002 2.09855 A60 2.08780 0.00000 0.00001 -0.00002 -0.00001 2.08780 A61 2.09582 0.00000 -0.00001 0.00003 0.00002 2.09583 A62 2.09956 0.00000 0.00000 -0.00001 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 0.00002 0.00002 2.10638 A64 2.08533 0.00000 -0.00003 0.00001 -0.00002 2.08531 A65 2.09149 0.00000 0.00003 -0.00003 -0.00001 2.09148 A66 2.09928 0.00000 0.00000 0.00002 0.00002 2.09930 A67 2.13976 0.00000 -0.00002 -0.00002 -0.00003 2.13973 A68 2.04373 0.00000 0.00001 0.00001 0.00002 2.04375 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09302 A70 2.08891 0.00000 -0.00003 -0.00001 -0.00004 2.08887 A71 2.10123 0.00000 0.00004 0.00002 0.00005 2.10128 A72 2.06884 0.00000 -0.00002 0.00001 0.00000 2.06884 A73 2.07605 0.00000 0.00001 -0.00001 0.00000 2.07605 A74 2.13829 0.00000 0.00001 -0.00001 0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00003 0.00002 2.06198 A76 2.10268 0.00000 -0.00002 0.00000 -0.00003 2.10265 A77 2.11855 0.00000 0.00002 -0.00002 0.00000 2.11855 A78 2.08166 0.00000 0.00000 -0.00001 -0.00001 2.08165 A79 2.11819 0.00000 0.00004 -0.00002 0.00002 2.11821 A80 2.08333 0.00000 -0.00004 0.00003 -0.00001 2.08332 A81 2.08375 0.00000 -0.00002 0.00000 -0.00002 2.08373 A82 2.05169 0.00001 0.00003 0.00001 0.00004 2.05173 A83 2.14770 0.00000 -0.00001 -0.00001 -0.00002 2.14767 A84 3.14153 0.00000 0.00002 -0.00005 -0.00003 3.14150 A85 3.14178 0.00000 0.00003 0.00013 0.00016 3.14195 D1 0.00032 0.00000 -0.00002 -0.00006 -0.00008 0.00024 D2 3.12777 0.00000 -0.00020 0.00005 -0.00016 3.12762 D3 0.00814 0.00000 -0.00009 0.00004 -0.00006 0.00808 D4 -3.11338 0.00000 0.00021 0.00004 0.00025 -3.11314 D5 1.26576 0.00000 0.00030 0.00005 0.00035 1.26611 D6 -0.84751 0.00000 0.00028 0.00002 0.00030 -0.84721 D7 -2.94872 0.00001 0.00036 0.00007 0.00042 -2.94830 D8 0.00500 0.00000 0.00002 0.00001 0.00003 0.00503 D9 3.08700 0.00000 -0.00023 -0.00001 -0.00024 3.08676 D10 -0.00596 0.00000 -0.00003 -0.00003 -0.00006 -0.00602 D11 -3.14000 0.00000 0.00006 -0.00014 -0.00009 -3.14009 D12 -3.08166 0.00000 0.00025 -0.00001 0.00024 -3.08142 D13 0.06748 0.00000 0.00033 -0.00012 0.00021 0.06769 D14 -1.58140 0.00000 -0.00013 -0.00015 -0.00027 -1.58167 D15 2.56032 0.00000 -0.00023 -0.00019 -0.00042 2.55990 D16 0.51659 0.00000 -0.00014 -0.00020 -0.00034 0.51625 D17 1.48771 0.00000 -0.00044 -0.00017 -0.00061 1.48710 D18 -0.65375 0.00000 -0.00054 -0.00021 -0.00075 -0.65450 D19 -2.69749 0.00000 -0.00045 -0.00022 -0.00067 -2.69816 D20 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D21 3.13197 0.00000 0.00004 -0.00003 0.00001 3.13198 D22 -0.00079 0.00000 -0.00002 -0.00002 -0.00004 -0.00083 D23 -3.13524 0.00000 -0.00006 0.00001 -0.00005 -3.13529 D24 0.00401 0.00000 0.00003 0.00003 0.00006 0.00407 D25 3.13770 0.00000 -0.00006 0.00015 0.00009 3.13779 D26 -0.00870 0.00001 0.00014 0.00006 0.00020 -0.00851 D27 -3.13611 0.00001 0.00032 -0.00004 0.00027 -3.13584 D28 0.01539 -0.00001 -0.00021 -0.00003 -0.00024 0.01515 D29 -3.13600 -0.00001 -0.00027 -0.00005 -0.00032 -3.13632 D30 0.95371 0.00000 0.00009 -0.00006 0.00003 0.95374 D31 3.07574 0.00000 0.00011 -0.00006 0.00005 3.07579 D32 -1.09112 0.00000 0.00011 -0.00005 0.00007 -1.09105 D33 3.07746 0.00000 0.00022 -0.00002 0.00021 3.07767 D34 -1.08369 0.00000 0.00024 -0.00001 0.00022 -1.08347 D35 1.03263 0.00000 0.00025 0.00000 0.00024 1.03287 D36 -1.11050 0.00000 0.00013 0.00000 0.00013 -1.11037 D37 1.01153 0.00000 0.00014 0.00001 0.00015 1.01168 D38 3.12786 0.00000 0.00015 0.00002 0.00017 3.12802 D39 -1.04273 0.00000 -0.00001 0.00002 0.00001 -1.04272 D40 1.08913 0.00000 -0.00008 0.00003 -0.00004 1.08909 D41 -3.13094 0.00000 -0.00006 0.00004 -0.00001 -3.13095 D42 3.12799 0.00000 0.00004 0.00001 0.00005 3.12804 D43 -1.02333 0.00000 -0.00003 0.00003 0.00000 -1.02334 D44 1.03978 0.00000 -0.00001 0.00004 0.00003 1.03981 D45 1.02350 0.00000 -0.00007 -0.00003 -0.00009 1.02341 D46 -3.12782 -0.00001 -0.00013 -0.00001 -0.00014 -3.12796 D47 -1.06470 0.00000 -0.00011 0.00000 -0.00011 -1.06481 D48 -0.02878 0.00000 0.00019 0.00010 0.00028 -0.02850 D49 -3.13858 0.00000 0.00018 0.00000 0.00018 -3.13840 D50 2.04348 0.00000 0.00013 0.00009 0.00022 2.04370 D51 -1.06632 0.00000 0.00013 0.00000 0.00013 -1.06620 D52 -2.13113 0.00000 0.00021 0.00013 0.00034 -2.13079 D53 1.04226 0.00001 0.00020 0.00004 0.00024 1.04250 D54 1.00770 0.00000 -0.00048 -0.00029 -0.00078 1.00692 D55 3.10407 0.00000 -0.00044 -0.00031 -0.00074 3.10333 D56 -1.08871 0.00000 -0.00043 -0.00031 -0.00074 -1.08945 D57 -1.13095 0.00000 -0.00043 -0.00025 -0.00069 -1.13163 D58 0.96542 0.00000 -0.00039 -0.00027 -0.00065 0.96477 D59 3.05583 0.00000 -0.00038 -0.00027 -0.00065 3.05518 D60 3.08565 0.00000 -0.00046 -0.00033 -0.00079 3.08486 D61 -1.10116 0.00000 -0.00042 -0.00034 -0.00076 -1.10192 D62 0.98924 0.00000 -0.00041 -0.00035 -0.00076 0.98848 D63 2.36962 0.00000 0.00008 -0.00016 -0.00008 2.36954 D64 -0.78746 0.00000 -0.00011 -0.00005 -0.00016 -0.78762 D65 -1.76452 0.00000 0.00004 -0.00021 -0.00017 -1.76469 D66 1.36158 0.00000 -0.00015 -0.00010 -0.00025 1.36133 D67 0.30960 0.00000 0.00008 -0.00015 -0.00007 0.30953 D68 -2.84748 0.00000 -0.00011 -0.00004 -0.00015 -2.84763 D69 -0.01484 0.00001 0.00019 -0.00001 0.00018 -0.01466 D70 3.13738 0.00001 0.00025 0.00001 0.00026 3.13765 D71 3.10465 0.00000 -0.00014 -0.00002 -0.00016 3.10450 D72 -0.02631 0.00000 -0.00008 0.00001 -0.00007 -0.02638 D73 2.83204 0.00000 -0.00016 -0.00015 -0.00032 2.83172 D74 -0.30716 0.00000 -0.00030 -0.00014 -0.00044 -0.30760 D75 -0.32068 0.00000 -0.00023 -0.00018 -0.00040 -0.32108 D76 2.82331 0.00000 -0.00037 -0.00016 -0.00053 2.82278 D77 3.13289 0.00000 -0.00021 -0.00006 -0.00027 3.13262 D78 -0.02732 0.00000 -0.00008 -0.00001 -0.00009 -0.02741 D79 -0.01108 0.00000 -0.00007 -0.00007 -0.00014 -0.01122 D80 3.11189 0.00000 0.00006 -0.00003 0.00004 3.11193 D81 -3.13646 0.00000 0.00013 0.00003 0.00016 -3.13630 D82 -0.00143 0.00000 0.00013 0.00002 0.00016 -0.00128 D83 0.00748 0.00000 -0.00001 0.00004 0.00004 0.00752 D84 -3.14068 0.00000 0.00000 0.00004 0.00003 -3.14065 D85 0.00719 0.00000 0.00008 0.00003 0.00012 0.00731 D86 3.13915 0.00000 0.00007 0.00004 0.00010 3.13925 D87 -3.11603 0.00000 -0.00005 -0.00001 -0.00006 -3.11609 D88 0.01592 0.00000 -0.00006 -0.00001 -0.00007 0.01585 D89 3.13792 0.00000 -0.00002 0.00010 0.00008 3.13800 D90 0.00037 0.00000 -0.00003 0.00004 0.00001 0.00038 D91 0.00595 0.00000 0.00000 0.00010 0.00010 0.00604 D92 -3.13160 0.00000 -0.00001 0.00004 0.00003 -3.13158 D93 -3.14146 0.00000 -0.00005 -0.00013 -0.00018 3.14154 D94 0.00328 0.00000 0.00000 -0.00002 -0.00002 0.00326 D95 -0.00391 0.00000 -0.00005 -0.00007 -0.00012 -0.00403 D96 3.14082 0.00000 0.00001 0.00004 0.00005 3.14087 D97 -0.00008 0.00000 0.00006 0.00003 0.00009 0.00001 D98 -3.13507 0.00000 0.00006 0.00003 0.00009 -3.13498 D99 3.13837 0.00000 0.00001 -0.00008 -0.00007 3.13830 D100 0.00337 0.00000 0.00001 -0.00007 -0.00007 0.00330 D101 -3.10970 0.00000 0.00000 -0.00008 -0.00009 -3.10979 D102 0.02735 0.00000 -0.00002 -0.00004 -0.00006 0.02729 D103 0.00181 0.00000 0.00000 0.00000 0.00001 0.00181 D104 3.13885 0.00000 -0.00002 0.00005 0.00003 3.13889 D105 -0.02211 0.00000 0.00005 0.00010 0.00016 -0.02195 D106 3.10881 0.00000 0.00000 0.00004 0.00004 3.10885 D107 -3.13286 0.00000 0.00005 0.00001 0.00006 -3.13280 D108 -0.00194 0.00000 -0.00001 -0.00005 -0.00005 -0.00200 D109 3.13914 0.00000 -0.00004 -0.00001 -0.00005 3.13909 D110 -0.00047 0.00000 -0.00002 0.00005 0.00003 -0.00044 D111 0.00212 0.00000 -0.00002 -0.00006 -0.00008 0.00205 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14045 0.00000 0.00006 0.00001 0.00007 -3.14038 D114 0.00072 0.00000 -0.00003 0.00005 0.00002 0.00074 D115 -0.00085 0.00000 0.00004 -0.00005 -0.00001 -0.00087 D116 3.14032 0.00000 -0.00005 -0.00001 -0.00006 3.14026 D117 0.00075 0.00000 -0.00004 0.00001 -0.00003 0.00072 D118 3.14123 0.00000 -0.00008 0.00001 -0.00007 3.14116 D119 -3.14042 0.00000 0.00005 -0.00003 0.00002 -3.14040 D120 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00004 D121 3.13177 0.00000 -0.00003 -0.00002 -0.00005 3.13172 D122 0.00066 0.00000 0.00003 0.00004 0.00007 0.00073 D123 -0.00874 0.00000 0.00001 -0.00002 -0.00001 -0.00875 D124 -3.13984 0.00000 0.00006 0.00004 0.00010 -3.13974 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004038 0.000006 NO RMS Displacement 0.000681 0.000004 NO Predicted change in Energy=-2.934337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992766 7.927962 6.677623 2 9 0 -2.006204 10.812568 2.835570 3 9 0 2.413033 9.468274 0.000738 4 8 0 1.073074 8.393544 4.472302 5 7 0 1.116800 11.170670 5.084023 6 7 0 2.152541 10.907726 5.912899 7 7 0 2.697473 12.553407 4.461040 8 7 0 -0.511388 7.358083 6.486398 9 7 0 3.789648 4.280591 11.978115 10 6 0 3.071216 11.761448 5.500846 11 6 0 1.461815 12.147129 4.227191 12 6 0 -0.104965 10.396356 5.145701 13 6 0 -0.064343 9.169143 4.193962 14 6 0 -1.365136 8.319650 4.372494 15 6 0 -1.373759 7.104543 3.433740 16 6 0 -1.499411 7.859431 5.800649 17 6 0 -2.209203 7.235687 8.040789 18 6 0 -0.890929 7.006943 7.765479 19 6 0 2.997736 4.743198 11.268064 20 6 0 0.109633 6.428561 8.681436 21 6 0 -0.108258 6.398219 10.064326 22 6 0 0.832946 5.843162 10.916343 23 6 0 2.017426 5.315373 10.389387 24 6 0 2.251041 5.347941 9.010239 25 6 0 1.300337 5.901803 8.167213 26 6 0 0.063020 9.652264 2.751847 27 6 0 1.188588 9.324945 1.997813 28 6 0 1.314091 9.798859 0.702172 29 6 0 0.354034 10.599491 0.106075 30 6 0 -0.774548 10.932150 0.846889 31 6 0 -0.898496 10.457631 2.141438 32 1 0 4.042821 11.819166 5.970825 33 1 0 0.791051 12.526543 3.469851 34 1 0 0.903559 7.945570 5.320767 35 1 0 -2.219650 8.957331 4.136138 36 1 0 -2.757823 7.022170 8.945976 37 1 0 -1.011260 6.825542 10.486104 38 1 0 0.658443 5.825134 11.985913 39 1 0 3.169511 4.939086 8.604935 40 1 0 1.474997 5.923253 7.098029 41 1 0 1.961646 8.704702 2.430948 42 1 0 0.486645 10.952779 -0.909228 43 1 0 -1.557664 11.555477 0.432272 44 1 0 -0.946674 11.045004 4.901434 45 1 0 -0.209786 10.061721 6.178077 46 1 0 -0.494622 6.482529 3.614707 47 1 0 -2.270364 6.503214 3.600224 48 1 0 -1.365238 7.427032 2.390184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904654 0.000000 3 F 8.727887 5.419691 0.000000 4 O 4.648791 4.244116 4.790137 0.000000 5 N 5.472043 3.864832 5.515265 2.844037 0.000000 6 N 5.994829 5.174376 6.090445 3.092197 1.352381 7 N 7.660731 5.272309 5.430769 4.465788 2.190569 8 N 2.553148 5.243710 7.420844 2.763925 4.376469 9 N 9.348779 12.642973 13.124964 8.979610 10.106722 10 C 7.269959 5.812423 5.995252 4.048859 2.083867 11 C 6.606760 3.967973 5.093524 3.781613 1.344123 12 C 4.096236 3.020703 5.802783 2.419194 1.447784 13 C 4.035439 2.883903 4.879548 1.404544 2.488658 14 C 2.848898 2.997956 5.891192 2.441370 3.846374 15 C 3.717792 3.808838 5.631387 2.954170 5.045762 16 C 1.733173 4.215395 7.178757 2.944055 4.280470 17 C 1.717974 6.318986 9.538968 4.984784 5.940442 18 C 2.539571 6.326975 8.790080 4.077375 5.343951 19 C 8.191519 11.531853 12.231960 7.950581 9.115519 20 C 3.986019 7.607262 9.481562 4.744069 6.036835 21 C 4.704281 8.680069 10.819332 6.053726 7.005747 22 C 6.078586 9.902255 11.609846 6.934535 7.904358 23 C 6.760535 10.171966 11.194959 6.736381 7.952517 24 C 6.292465 9.279699 9.908303 5.590722 7.113779 25 C 4.975433 7.967136 8.980486 4.462376 6.107431 26 C 5.265241 2.373816 3.622846 2.358930 2.975744 27 C 6.429300 3.622368 2.346938 2.646496 3.596741 28 C 7.599690 4.074721 1.344979 4.030741 4.595802 29 C 7.843684 3.614729 2.351643 4.944406 5.068335 30 C 6.924095 2.342248 3.608265 4.796023 4.646223 31 C 5.600193 1.354553 4.065421 3.685169 3.637121 32 H 8.070967 6.887217 6.620033 4.774919 3.125470 33 H 6.764172 3.341355 4.900876 4.262174 2.133085 34 H 4.125859 4.781485 5.735838 0.974325 3.240801 35 H 2.848939 2.275729 6.230919 3.357513 4.114518 36 H 2.453789 7.229738 10.617836 6.047330 6.865672 37 H 4.432405 8.684294 11.342517 6.555066 7.251983 38 H 6.777252 10.756562 12.648931 7.951290 8.741907 39 H 7.114884 9.724782 9.752845 5.779878 7.446011 40 H 4.914927 7.361571 7.988656 3.627441 5.632044 41 H 6.571436 4.511169 2.587028 2.248000 3.719350 42 H 8.877845 4.500829 2.596684 5.987858 6.030226 43 H 7.363613 2.555180 4.506558 5.765452 5.379556 44 H 4.130047 2.333328 6.147400 3.360621 2.075345 45 H 3.542238 3.868235 6.737274 2.708913 2.046107 46 H 4.208498 4.652008 5.516330 2.616318 5.170517 47 H 3.467298 4.384633 6.609242 3.938584 5.954804 48 H 4.613232 3.474344 4.914413 3.348839 5.237568 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474973 6.433526 0.000000 9 N 9.131587 11.231151 7.624227 0.000000 10 C 1.320074 1.359441 5.761597 9.921410 0.000000 11 C 2.203369 1.321589 5.650886 11.286189 2.088330 12 C 2.438529 3.602123 3.345707 9.962554 3.475303 13 C 3.300302 4.376323 2.955512 9.967158 4.273140 14 C 4.630878 5.868332 2.474285 10.036497 5.727161 15 C 5.748497 6.878982 3.182245 10.375058 6.761472 16 C 4.758303 6.437530 1.302993 8.885006 6.017163 17 C 6.085769 8.072683 2.305143 7.760242 7.403826 18 C 5.283073 7.386420 1.379637 6.862005 6.590332 19 C 8.209357 10.364608 6.481968 1.159872 9.084164 20 C 5.648113 7.875430 2.463305 5.387428 6.879449 21 C 6.533086 8.783808 3.726315 4.831212 7.726489 22 C 7.240551 9.496040 4.870999 3.508715 8.328479 23 C 7.164608 9.380666 5.079457 2.595305 8.158442 24 C 6.365094 8.533068 4.247524 3.509251 7.356738 25 C 5.555848 7.741547 2.868491 4.831974 6.676898 26 C 3.991808 4.275314 4.420416 11.307814 4.588562 27 C 4.331547 4.332111 5.187086 11.481178 4.663912 28 C 5.392982 4.861108 6.538121 12.795568 5.474168 29 C 6.086776 5.317444 7.208620 13.880824 6.151161 30 C 5.850889 5.267399 6.681861 13.746975 6.094010 31 C 4.871892 4.764853 5.351236 12.525763 5.361360 32 H 2.099342 2.151400 6.395928 9.642704 1.080845 33 H 3.231518 2.148865 6.124450 12.222024 3.147931 34 H 3.268783 5.018907 1.925075 8.129076 4.392277 35 H 5.106562 6.100445 3.316546 10.930699 6.141561 36 H 6.957641 8.970478 3.347959 7.718777 8.264828 37 H 6.898410 9.102996 4.065848 5.634856 8.116808 38 H 8.058943 10.298107 5.827787 3.491436 9.116874 39 H 6.626156 8.681738 4.887613 3.492354 7.495976 40 H 5.168034 7.239276 2.525580 5.645457 6.259668 41 H 4.124771 4.413077 4.937201 10.680016 4.472037 42 H 7.022725 6.024081 8.283308 14.883264 6.958665 43 H 6.649998 5.944159 7.440783 14.656883 6.867270 44 H 3.262981 3.968505 4.036703 10.875176 4.125050 45 H 2.523218 4.196292 2.737825 9.113582 3.756686 46 H 5.645488 6.910956 3.002247 9.651430 6.643773 47 H 6.656597 7.875611 3.486373 10.576052 7.732650 48 H 6.074498 6.861034 4.184828 11.331433 6.938697 11 12 13 14 15 11 C 0.000000 12 C 2.522631 0.000000 13 C 3.346440 1.553548 0.000000 14 C 4.760499 2.549233 1.563833 0.000000 15 C 5.839325 3.921311 2.560289 1.535519 0.000000 16 C 5.443251 2.968067 2.521152 1.506473 2.487550 17 C 7.220952 4.774848 4.810068 3.917118 4.684022 18 C 6.669062 4.355352 4.256065 3.668844 4.359657 19 C 10.332044 8.892034 8.888658 8.909240 9.276990 20 C 7.373650 5.318916 5.261034 4.931343 5.495063 21 C 8.341897 6.338610 6.491620 6.137475 6.787124 22 C 9.213046 7.410233 7.553654 7.333929 7.902529 23 C 9.217062 7.603760 7.587397 7.527975 7.942435 24 C 8.350412 6.780259 6.569559 6.589117 6.879110 25 C 7.386064 5.595124 5.322085 5.229783 5.568046 26 C 3.218325 2.512454 1.526211 2.538106 3.003364 27 C 3.606868 3.567968 2.533215 3.629219 3.682077 28 C 4.238154 4.702730 3.806470 4.778867 4.684585 29 C 4.539379 5.064561 4.351063 5.133765 5.125747 30 C 4.231304 4.383515 3.849088 4.427622 4.658479 31 C 3.574330 3.107900 2.562980 3.125111 3.624792 32 H 3.131998 4.461989 5.200833 6.636811 7.616023 33 H 1.080483 2.854648 3.539516 4.812676 5.838304 34 H 4.377289 2.655959 1.924488 2.487194 3.074796 35 H 4.871990 2.749892 2.166462 1.092106 2.154465 36 H 8.144782 5.732789 5.869069 4.953764 5.683939 37 H 8.579590 6.487833 6.780868 6.303476 7.067183 38 H 10.040458 8.262406 8.509954 8.263270 8.882927 39 H 8.604461 7.243637 6.914324 7.064333 7.216076 40 H 6.854088 5.129963 4.619413 4.608429 4.789350 41 H 3.914923 3.808209 2.725537 3.871090 3.832887 42 H 5.362857 6.109155 5.433920 6.185389 6.093553 43 H 4.885562 5.066588 4.698394 5.102253 5.371541 44 H 2.733149 1.090360 2.190406 2.807568 4.226554 45 H 3.308947 1.090306 2.180496 2.762204 4.198942 46 H 6.024158 4.220642 2.781829 2.169574 1.092031 47 H 6.795294 4.715295 3.510873 2.171469 1.092344 48 H 5.800529 4.242411 2.825048 2.174010 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226553 1.366003 0.000000 19 C 7.734847 6.613624 5.702137 0.000000 20 C 3.596574 2.537495 1.474662 4.227556 0.000000 21 C 4.716926 3.034803 2.503561 3.719580 1.400279 22 C 5.972901 4.411644 3.775457 2.453558 2.420884 23 C 6.316398 5.202683 4.266712 1.435432 2.792124 24 C 5.538496 4.939352 3.764797 2.453781 2.421050 25 C 4.155902 3.756607 2.486840 3.720054 1.399884 26 C 3.866605 6.243055 5.748412 10.258530 6.749404 27 C 4.882072 7.240686 6.554654 10.497760 7.363695 28 C 6.137723 8.534561 7.908679 11.833530 8.745186 29 C 6.585694 8.991387 8.551187 12.879259 9.539036 30 C 5.874246 8.214271 7.955355 12.693862 9.079879 31 C 4.527865 6.848445 6.598267 11.451230 7.747341 32 H 6.813574 8.023766 7.121809 8.900689 7.202500 33 H 5.697435 7.608426 7.193571 11.236638 8.050487 34 H 2.451932 4.194250 3.174559 7.071853 3.771702 35 H 2.120077 4.267372 4.329160 9.790016 5.699120 36 H 3.489654 1.079786 2.208868 6.611526 2.940180 37 H 4.822935 2.753698 2.729320 4.584722 2.161208 38 H 6.859459 5.077111 4.648580 2.675479 3.403657 39 H 6.179908 5.875645 4.633346 2.675843 3.404005 40 H 3.778767 4.023010 2.686537 4.593523 2.150984 41 H 4.903905 7.143129 6.283055 9.739692 6.905025 42 H 7.650861 10.059183 9.629012 13.897874 10.610915 43 H 6.517946 8.773518 8.655034 13.585772 9.854636 44 H 3.355887 5.095137 4.950938 9.788008 6.059352 45 H 2.579857 3.931136 3.509340 8.030121 4.423651 46 H 2.771968 4.805958 4.202496 8.590443 5.102919 47 H 2.697326 4.500986 4.416552 9.468173 5.611477 48 H 3.440385 5.716487 5.412507 10.249647 6.538505 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407644 1.399727 0.000000 24 C 2.789350 2.426823 1.399173 0.000000 25 C 2.414457 2.789194 2.407524 1.386107 0.000000 26 C 8.005654 9.042180 8.997796 7.904562 6.702470 27 C 8.678488 9.580682 9.337138 8.131388 7.056337 28 C 10.061677 10.963955 10.697590 9.471669 8.421049 29 C 10.818094 11.820064 11.680551 10.510068 9.377937 30 C 10.293766 11.396303 11.419394 10.343010 9.121222 31 C 8.937307 10.064301 10.147614 9.121893 7.867681 32 H 7.960833 8.394883 8.119435 7.370567 6.881898 33 H 9.047221 10.005977 10.069009 9.184759 8.137062 34 H 5.091112 5.977924 5.818036 4.709096 3.526567 35 H 6.793412 8.061487 8.385690 7.534695 6.162478 36 H 2.942825 4.262162 5.272532 5.281657 4.281397 37 H 1.084397 2.133371 3.385691 3.873512 3.402062 38 H 2.146800 1.083862 2.157681 3.408624 3.873031 39 H 3.873327 3.408739 2.157119 1.083984 2.147612 40 H 3.395762 3.872746 3.390690 2.142375 1.083568 41 H 8.238496 9.025757 8.650283 7.391796 6.418591 42 H 11.896084 12.886902 12.719368 11.529229 10.419033 43 H 11.021550 12.176260 12.282683 11.252611 9.998076 44 H 6.996500 8.148947 8.469485 7.717784 6.493604 45 H 5.341768 6.429206 6.724836 6.024660 4.852015 46 H 6.461731 7.448833 7.319080 6.159361 4.927924 47 H 6.816916 7.974446 8.117194 7.144650 5.828292 48 H 7.844164 8.946286 8.938051 7.824655 6.542605 26 27 28 29 30 26 C 0.000000 27 C 1.393775 0.000000 28 C 2.405792 1.385291 0.000000 29 C 2.825250 2.428913 1.384938 0.000000 30 C 2.443050 2.785971 2.380694 1.390383 0.000000 31 C 1.394894 2.378976 2.720480 2.394089 1.384337 32 H 5.558426 5.491139 6.267879 7.034916 7.088622 33 H 3.050744 3.546147 3.920954 3.901218 3.445740 34 H 3.196664 3.609147 4.993459 5.876928 5.634828 35 H 2.758582 4.040255 4.998762 5.055882 4.099681 36 H 7.296696 8.315882 9.604727 10.031188 9.209589 37 H 8.304406 9.117972 10.486810 11.128868 10.480206 38 H 10.013462 10.596786 11.980950 12.806939 12.337460 39 H 8.131603 8.173975 9.461164 10.592342 10.566914 40 H 5.898178 6.137243 7.480187 8.485940 8.320232 41 H 2.146073 1.081631 2.145967 3.402892 3.867496 42 H 3.908231 3.404917 2.147745 1.083161 2.162170 43 H 3.410171 3.868862 3.377207 2.162152 1.083381 44 H 2.753167 3.993615 4.929273 4.988566 4.059765 45 H 3.461376 4.469104 5.690064 6.121788 5.431221 46 H 3.332073 3.677890 4.769942 5.475408 5.247694 47 H 4.010105 4.742809 5.666419 5.989660 5.425291 48 H 2.668779 3.205941 3.956483 4.270544 3.875116 31 32 33 34 35 31 C 0.000000 32 H 6.398015 0.000000 33 H 2.983228 4.162843 0.000000 34 H 4.434635 5.028149 4.942051 0.000000 35 H 2.824035 7.125638 4.716729 3.490192 0.000000 36 H 7.846096 8.838068 8.537012 5.234551 5.212391 37 H 9.101550 8.418299 9.218326 5.621539 6.806379 38 H 10.990804 9.141319 10.837425 6.998607 8.928216 39 H 9.422304 7.418672 9.465498 4.995922 8.072143 40 H 7.124735 6.528867 7.565376 2.752266 5.623953 41 H 3.367045 5.153824 4.129901 3.169682 4.522691 42 H 3.386791 7.793083 4.663232 6.930365 6.063131 43 H 2.135654 7.881023 3.960596 6.556404 4.572441 44 H 2.822216 5.161200 2.695195 3.633964 2.562132 45 H 4.114063 4.606108 3.796250 2.540199 3.070626 46 H 4.258529 7.390492 6.180943 2.646893 3.061414 47 H 4.432549 8.586932 6.757940 3.887730 2.512462 48 H 3.076403 7.833195 5.640947 3.742277 2.473902 36 37 38 39 40 36 H 0.000000 37 H 2.336908 0.000000 38 H 4.727048 2.457265 0.000000 39 H 6.291967 4.957456 4.303669 0.000000 40 H 4.747556 4.298215 4.956591 2.471988 0.000000 41 H 8.218874 8.789479 10.064174 7.331910 5.454808 42 H 11.095103 12.211936 13.878290 11.570720 9.507321 43 H 9.719795 11.124315 13.085663 11.528887 9.238577 44 H 5.985129 6.999754 8.945015 8.242641 6.076336 45 H 4.836593 5.447413 7.241094 6.599293 4.561987 46 H 5.816848 6.899324 8.475778 6.380475 4.040511 47 H 5.392958 7.007466 8.908282 7.555519 5.157396 48 H 6.714284 8.125946 9.936769 8.085602 5.700184 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950471 2.518345 0.000000 44 H 4.476453 5.985541 4.539526 0.000000 45 H 4.538456 7.176969 6.087886 1.771911 0.000000 46 H 3.517470 6.435216 6.082167 4.761953 4.411645 47 H 4.911585 6.909043 6.005766 4.906440 4.853275 48 H 3.564023 5.171700 4.573238 4.423945 4.756552 46 47 48 46 H 0.000000 47 H 1.775922 0.000000 48 H 1.774687 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318912 0.0729667 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4606357024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4181789788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000841 0.000213 -0.000242 Rot= 1.000000 -0.000008 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3671 3670. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 A.U. after 6 cycles NFock= 6 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 -0.000002547 -0.000002486 0.000006397 2 9 0.000003757 -0.000001603 -0.000001884 3 9 0.000008305 -0.000006151 -0.000007087 4 8 0.000014983 -0.000007454 0.000001546 5 7 -0.000004383 -0.000004830 0.000001533 6 7 0.000001589 0.000002381 -0.000004062 7 7 0.000011901 0.000001771 -0.000003253 8 7 0.000012522 -0.000000540 -0.000019761 9 7 0.000015426 -0.000007046 0.000007730 10 6 -0.000012446 -0.000002034 -0.000002050 11 6 -0.000017646 -0.000018825 0.000000454 12 6 0.000014084 0.000008341 -0.000002922 13 6 -0.000012108 0.000010648 -0.000010554 14 6 0.000009870 0.000012143 -0.000011009 15 6 -0.000014418 0.000001419 -0.000001156 16 6 -0.000016283 0.000004246 0.000009796 17 6 -0.000004388 0.000006298 -0.000003620 18 6 -0.000013584 -0.000001019 0.000013759 19 6 -0.000028115 0.000008168 -0.000022995 20 6 0.000002281 0.000003765 0.000006816 21 6 -0.000003441 -0.000001209 -0.000005031 22 6 0.000013796 -0.000005579 -0.000002089 23 6 0.000001954 -0.000001422 0.000008302 24 6 -0.000001282 -0.000010595 0.000012536 25 6 0.000001733 0.000000818 -0.000007634 26 6 -0.000003769 0.000002088 -0.000014132 27 6 -0.000014320 0.000000933 0.000009283 28 6 -0.000007161 0.000008911 0.000007136 29 6 -0.000000505 -0.000000937 -0.000008696 30 6 -0.000004706 -0.000003277 0.000016560 31 6 0.000006151 0.000008463 -0.000004697 32 1 0.000004839 -0.000002941 0.000000801 33 1 0.000010201 0.000008138 0.000005227 34 1 0.000003785 -0.000008684 0.000012573 35 1 0.000003411 -0.000003908 0.000005519 36 1 0.000007310 -0.000000352 0.000002533 37 1 0.000003589 -0.000001189 -0.000005487 38 1 0.000002011 -0.000002249 -0.000003108 39 1 -0.000001203 0.000000290 0.000000937 40 1 -0.000003706 -0.000000114 -0.000001998 41 1 0.000001987 -0.000000868 -0.000000442 42 1 0.000000545 0.000001074 0.000000384 43 1 -0.000001985 0.000001556 0.000003249 44 1 0.000007499 -0.000001083 0.000002282 45 1 0.000000805 0.000002418 0.000000911 46 1 0.000003871 -0.000003594 0.000001199 47 1 -0.000000250 0.000004993 0.000000649 48 1 0.000000041 0.000001126 0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028115 RMS 0.000007775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027390 RMS 0.000004677 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= -1.56D-08 DEPred=-2.93D-08 R= 5.30D-01 Trust test= 5.30D-01 RLast= 3.11D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00002 0.00177 0.00281 0.00432 0.00462 Eigenvalues --- 0.00732 0.00795 0.00822 0.01328 0.01476 Eigenvalues --- 0.01561 0.01611 0.01765 0.01861 0.01953 Eigenvalues --- 0.01979 0.02055 0.02082 0.02111 0.02164 Eigenvalues --- 0.02174 0.02199 0.02216 0.02257 0.02334 Eigenvalues --- 0.02342 0.02386 0.02464 0.02582 0.02810 Eigenvalues --- 0.02890 0.03262 0.03649 0.04172 0.04429 Eigenvalues --- 0.04586 0.04713 0.05105 0.05237 0.05307 Eigenvalues --- 0.05552 0.05587 0.06133 0.06587 0.06912 Eigenvalues --- 0.07826 0.08343 0.08656 0.08822 0.11206 Eigenvalues --- 0.11842 0.12535 0.13190 0.13631 0.14006 Eigenvalues --- 0.14344 0.14891 0.15262 0.15360 0.15725 Eigenvalues --- 0.15765 0.15902 0.15997 0.16299 0.17176 Eigenvalues --- 0.17520 0.18743 0.19393 0.19868 0.20032 Eigenvalues --- 0.20673 0.21674 0.21808 0.22110 0.22477 Eigenvalues --- 0.22657 0.22760 0.23046 0.23479 0.23812 Eigenvalues --- 0.24422 0.24788 0.25773 0.26174 0.26393 Eigenvalues --- 0.27954 0.28477 0.28678 0.29782 0.30237 Eigenvalues --- 0.31752 0.31943 0.32739 0.33780 0.34012 Eigenvalues --- 0.34373 0.34420 0.34541 0.34765 0.34946 Eigenvalues --- 0.35145 0.35387 0.35500 0.35600 0.35635 Eigenvalues --- 0.35724 0.35919 0.36018 0.36557 0.36919 Eigenvalues --- 0.37056 0.37379 0.37963 0.38868 0.40204 Eigenvalues --- 0.40879 0.40993 0.42498 0.43015 0.43373 Eigenvalues --- 0.44883 0.45528 0.45922 0.46453 0.47561 Eigenvalues --- 0.48170 0.48652 0.49385 0.49747 0.50513 Eigenvalues --- 0.50988 0.52238 0.53021 0.54654 0.58655 Eigenvalues --- 0.60727 0.63678 1.27171 Eigenvalue 1 is 1.67D-05 Eigenvector: D19 D18 D16 D17 D15 1 0.29037 0.26182 0.25578 0.24109 0.22722 D73 D75 D74 D76 D14 1 -0.22446 -0.21905 -0.21833 -0.21292 0.20649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-9.83998430D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.06393 0.03790 0.01814 0.58990 0.29013 Iteration 1 RMS(Cart)= 0.00022982 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 3.27522 0.00001 0.00001 0.00001 0.00002 3.27525 R2 3.24650 0.00000 -0.00001 -0.00001 -0.00001 3.24649 R3 2.55973 -0.00001 0.00000 -0.00001 -0.00001 2.55972 R4 2.54164 0.00001 0.00002 0.00001 0.00004 2.54168 R5 2.65420 0.00003 0.00005 0.00002 0.00007 2.65427 R6 1.84121 0.00001 0.00002 0.00001 0.00003 1.84124 R7 2.55563 -0.00001 -0.00001 0.00000 -0.00001 2.55562 R8 2.54002 -0.00001 -0.00002 0.00000 -0.00002 2.54000 R9 2.73591 -0.00002 -0.00006 0.00000 -0.00007 2.73585 R10 2.49458 -0.00001 -0.00001 -0.00001 -0.00002 2.49456 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49744 0.00001 0.00001 0.00002 0.00003 2.49747 R13 2.46230 0.00000 0.00001 -0.00002 -0.00001 2.46229 R14 2.60714 0.00001 0.00003 0.00000 0.00003 2.60717 R15 2.19184 0.00002 0.00001 0.00001 0.00002 2.19186 R16 2.04250 0.00000 0.00001 0.00000 0.00001 2.04251 R17 2.04182 -0.00001 -0.00002 0.00001 -0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 -0.00001 -0.00001 -0.00001 -0.00002 2.06046 R20 2.06038 0.00000 0.00001 -0.00001 0.00000 2.06038 R21 2.95522 0.00000 -0.00003 0.00001 -0.00002 2.95519 R22 2.88412 0.00000 0.00001 0.00001 0.00002 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00000 0.00003 0.00001 0.00004 2.84686 R25 2.06378 -0.00001 -0.00002 0.00000 -0.00002 2.06377 R26 2.06364 0.00001 0.00002 0.00000 0.00002 2.06366 R27 2.06423 0.00000 -0.00001 -0.00001 -0.00002 2.06421 R28 2.06412 0.00000 -0.00001 0.00001 -0.00001 2.06411 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 -0.00001 0.00001 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71257 -0.00002 -0.00005 -0.00001 -0.00006 2.71252 R33 2.64614 -0.00001 -0.00002 0.00002 0.00000 2.64614 R34 2.64540 0.00000 0.00000 0.00002 0.00002 2.64541 R35 2.61840 0.00000 0.00001 -0.00001 0.00001 2.61841 R36 2.04921 -0.00001 -0.00001 0.00000 -0.00001 2.04920 R37 2.64510 -0.00001 -0.00004 0.00001 -0.00003 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04819 R39 2.64405 -0.00001 -0.00001 0.00000 -0.00001 2.64404 R40 2.61936 0.00001 0.00001 -0.00001 0.00001 2.61937 R41 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63385 -0.00001 -0.00003 0.00000 -0.00003 2.63382 R44 2.63597 -0.00001 -0.00001 0.00000 -0.00001 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00000 2.61716 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 2.61602 -0.00001 -0.00003 0.00000 -0.00003 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 0.00000 -0.00001 -0.00001 1.56336 A2 1.86040 0.00001 0.00000 -0.00001 0.00000 1.86040 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11321 0.00000 0.00002 -0.00001 0.00001 2.11322 A5 2.25532 0.00000 -0.00002 0.00000 -0.00002 2.25530 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78575 0.00000 -0.00001 0.00000 -0.00001 1.78574 A8 1.95763 -0.00001 -0.00002 -0.00001 -0.00003 1.95760 A9 2.00885 0.00000 0.00001 0.00000 0.00000 2.00886 A10 2.12280 0.00000 -0.00001 -0.00001 -0.00002 2.12279 A11 2.15151 0.00000 0.00001 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14429 0.00001 0.00008 0.00001 0.00009 2.14437 A14 2.20994 -0.00001 -0.00008 0.00000 -0.00008 2.20986 A15 1.95446 0.00000 0.00002 0.00001 0.00003 1.95449 A16 1.90047 0.00000 -0.00004 0.00001 -0.00003 1.90044 A17 1.86045 0.00000 0.00003 0.00001 0.00005 1.86049 A18 1.93144 0.00000 -0.00002 -0.00001 -0.00003 1.93141 A19 1.91786 0.00000 0.00001 0.00002 0.00003 1.91789 A20 1.89704 0.00000 -0.00001 -0.00004 -0.00005 1.89700 A21 1.91344 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00001 0.00001 0.00002 1.92946 A23 1.86970 0.00000 0.00002 0.00000 0.00002 1.86972 A24 1.91497 0.00000 -0.00003 0.00001 -0.00002 1.91495 A25 1.90815 0.00000 -0.00003 -0.00001 -0.00004 1.90811 A26 1.92756 0.00000 0.00002 -0.00001 0.00001 1.92757 A27 1.94415 0.00000 0.00005 -0.00001 0.00004 1.94419 A28 1.92657 0.00000 0.00004 -0.00001 0.00002 1.92660 A29 1.88488 0.00000 0.00001 0.00001 0.00002 1.88490 A30 1.91487 -0.00001 -0.00005 0.00001 -0.00004 1.91483 A31 1.90218 0.00000 -0.00001 0.00000 -0.00001 1.90217 A32 1.89000 0.00000 -0.00003 0.00000 -0.00003 1.88997 A33 1.92294 0.00000 0.00001 0.00000 0.00000 1.92294 A34 1.92523 0.00000 -0.00001 -0.00001 -0.00002 1.92521 A35 1.92880 0.00000 -0.00001 0.00001 0.00000 1.92880 A36 1.89861 0.00000 0.00001 0.00001 0.00002 1.89863 A37 1.89675 0.00000 -0.00001 0.00000 -0.00002 1.89673 A38 1.89077 0.00000 0.00001 0.00001 0.00002 1.89079 A39 1.98479 0.00000 0.00001 0.00001 0.00002 1.98481 A40 2.14648 0.00002 0.00006 -0.00001 0.00005 2.14653 A41 2.15183 -0.00002 -0.00007 0.00000 -0.00007 2.15176 A42 1.92593 0.00000 0.00001 0.00000 0.00001 1.92594 A43 2.10961 0.00001 0.00005 0.00001 0.00006 2.10967 A44 2.24743 -0.00001 -0.00006 -0.00001 -0.00007 2.24736 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08177 0.00000 -0.00001 0.00001 -0.00001 2.08176 A47 2.20842 0.00000 0.00001 -0.00002 -0.00001 2.20841 A48 2.11337 -0.00001 -0.00002 -0.00002 -0.00003 2.11333 A49 2.09040 0.00001 0.00002 0.00001 0.00003 2.09043 A50 2.07941 0.00000 0.00000 0.00001 0.00001 2.07942 A51 2.10628 0.00000 0.00001 -0.00001 0.00001 2.10628 A52 2.10036 -0.00001 -0.00003 0.00001 -0.00002 2.10034 A53 2.07640 0.00000 0.00002 0.00000 0.00002 2.07642 A54 2.08791 0.00000 0.00000 -0.00001 -0.00001 2.08790 A55 2.09913 0.00000 0.00001 -0.00001 0.00000 2.09914 A56 2.09610 0.00000 -0.00001 0.00002 0.00001 2.09611 A57 2.09182 0.00000 0.00004 -0.00003 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-0.00003 0.00001 0.02730 D103 0.00181 0.00000 0.00000 -0.00002 -0.00001 0.00180 D104 3.13889 0.00000 -0.00005 0.00002 -0.00002 3.13886 D105 -0.02195 0.00000 -0.00011 0.00003 -0.00007 -0.02203 D106 3.10885 0.00000 -0.00004 0.00005 0.00000 3.10885 D107 -3.13280 0.00000 -0.00002 -0.00002 -0.00004 -3.13283 D108 -0.00200 0.00000 0.00004 0.00000 0.00004 -0.00195 D109 3.13909 0.00000 0.00001 0.00003 0.00004 3.13912 D110 -0.00044 0.00000 -0.00005 0.00002 -0.00003 -0.00047 D111 0.00205 0.00000 0.00006 -0.00001 0.00005 0.00209 D112 -3.13748 0.00000 0.00000 -0.00002 -0.00002 -3.13750 D113 -3.14038 0.00000 -0.00001 -0.00001 -0.00002 -3.14040 D114 0.00074 0.00000 -0.00004 0.00000 -0.00004 0.00070 D115 -0.00087 0.00000 0.00005 0.00000 0.00005 -0.00082 D116 3.14026 0.00000 0.00002 0.00001 0.00003 3.14029 D117 0.00072 0.00000 -0.00001 -0.00001 -0.00002 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14040 0.00000 0.00003 -0.00003 0.00000 -3.14040 D120 0.00004 0.00000 0.00003 0.00000 0.00003 0.00007 D121 3.13172 0.00000 0.00002 0.00003 0.00005 3.13177 D122 0.00073 0.00000 -0.00004 0.00002 -0.00003 0.00071 D123 -0.00875 0.00000 0.00002 0.00001 0.00002 -0.00873 D124 -3.13974 0.00000 -0.00004 -0.00001 -0.00005 -3.13979 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001262 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-1.364919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992878 7.927802 6.677650 2 9 0 -2.006098 10.812550 2.835609 3 9 0 2.413149 9.468244 0.000810 4 8 0 1.073090 8.393366 4.472352 5 7 0 1.116859 11.170652 5.083916 6 7 0 2.152811 10.907580 5.912478 7 7 0 2.697304 12.553604 4.460853 8 7 0 -0.511441 7.358082 6.486389 9 7 0 3.789798 4.280983 11.978134 10 6 0 3.071342 11.761424 5.500381 11 6 0 1.461591 12.147316 4.227225 12 6 0 -0.104831 10.396296 5.145723 13 6 0 -0.064296 9.169069 4.193996 14 6 0 -1.365159 8.319708 4.372537 15 6 0 -1.373966 7.104594 3.433795 16 6 0 -1.499486 7.859456 5.800698 17 6 0 -2.209281 7.235480 8.040763 18 6 0 -0.890997 7.006828 7.765452 19 6 0 2.997752 4.743409 11.268096 20 6 0 0.109597 6.428478 8.681406 21 6 0 -0.108372 6.398042 10.064279 22 6 0 0.832843 5.843058 10.916334 23 6 0 2.017390 5.315421 10.389419 24 6 0 2.251073 5.348033 9.010290 25 6 0 1.300378 5.901842 8.167214 26 6 0 0.063095 9.652223 2.751886 27 6 0 1.188659 9.324910 1.997870 28 6 0 1.314199 9.798878 0.702246 29 6 0 0.354162 10.599529 0.106140 30 6 0 -0.774416 10.932195 0.846974 31 6 0 -0.898375 10.457652 2.141496 32 1 0 4.043052 11.819086 5.970158 33 1 0 0.790626 12.527027 3.470220 34 1 0 0.903566 7.945460 5.320873 35 1 0 -2.219620 8.957461 4.136227 36 1 0 -2.757839 7.021829 8.945956 37 1 0 -1.011448 6.825256 10.485999 38 1 0 0.658282 5.824973 11.985890 39 1 0 3.169627 4.939312 8.605046 40 1 0 1.475078 5.923343 7.098038 41 1 0 1.961706 8.704636 2.430990 42 1 0 0.486796 10.952833 -0.909156 43 1 0 -1.557544 11.555528 0.432388 44 1 0 -0.946565 11.044913 4.901504 45 1 0 -0.209615 10.061707 6.178116 46 1 0 -0.495090 6.482262 3.614999 47 1 0 -2.270833 6.503610 3.600060 48 1 0 -1.365039 7.427067 2.390242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904772 0.000000 3 F 8.728017 5.419686 0.000000 4 O 4.648891 4.244147 4.790178 0.000000 5 N 5.472294 3.864710 5.515118 2.844160 0.000000 6 N 5.995222 5.174233 6.089933 3.092092 1.352375 7 N 7.660967 5.272066 5.430670 4.466071 2.190564 8 N 2.553173 5.243619 7.420832 2.763856 4.376526 9 N 9.348749 12.642767 13.124753 8.979363 10.106552 10 C 7.270309 5.812209 5.994762 4.048910 2.083856 11 C 6.606904 3.967753 5.093670 3.781952 1.344111 12 C 4.096472 3.020713 5.802726 2.419227 1.447748 13 C 4.035576 2.883893 4.879554 1.404580 2.488658 14 C 2.848966 2.997868 5.891243 2.441402 3.846342 15 C 3.717679 3.808720 5.631560 2.954254 5.045784 16 C 1.733186 4.215349 7.178831 2.944098 4.280544 17 C 1.717967 6.319046 9.539022 4.984799 5.940685 18 C 2.539569 6.326952 8.790086 4.077332 5.344113 19 C 8.191471 11.531687 12.231825 7.950386 9.115442 20 C 3.986020 7.607206 9.481522 4.743968 6.036946 21 C 4.704232 8.680030 10.819317 6.053662 7.005927 22 C 6.078548 9.902200 11.609824 6.934457 7.904494 23 C 6.760514 10.171869 11.194899 6.736255 7.952549 24 C 6.292491 9.279609 9.908236 5.590580 7.113772 25 C 4.975476 7.967048 8.980403 4.462214 6.107435 26 C 5.265380 2.373800 3.622847 2.358986 2.975636 27 C 6.429425 3.622340 2.346949 2.646543 3.596609 28 C 7.599822 4.074696 1.344999 4.030794 4.595622 29 C 7.843823 3.614721 2.351665 4.944474 5.068150 30 C 6.924213 2.342226 3.608285 4.796071 4.646016 31 C 5.600338 1.354546 4.065423 3.685220 3.636946 32 H 8.071366 6.886997 6.619377 4.774898 3.125459 33 H 6.764273 3.341232 4.901585 4.262770 2.133119 34 H 4.125946 4.781514 5.735920 0.974343 3.240910 35 H 2.849028 2.275643 6.230981 3.357548 4.114416 36 H 2.453822 7.229870 10.617896 6.047336 6.865958 37 H 4.432290 8.684256 11.342506 6.555015 7.252217 38 H 6.777188 10.756509 12.648918 7.951224 8.742072 39 H 7.114942 9.724683 9.752762 5.779716 7.445925 40 H 4.914998 7.361469 7.988551 3.627235 5.631985 41 H 6.571567 4.511151 2.587020 2.248040 3.719276 42 H 8.877982 4.500829 2.596705 5.987924 6.030036 43 H 7.363687 2.555130 4.506597 5.765485 5.379338 44 H 4.130191 2.333351 6.147387 3.360637 2.075284 45 H 3.542548 3.868265 6.737225 2.708935 2.046109 46 H 4.208130 4.652094 5.516911 2.616593 5.170792 47 H 3.467165 4.384226 6.609338 3.938768 5.954794 48 H 4.613291 3.474306 4.914316 3.348640 5.237378 6 7 8 9 10 6 N 0.000000 7 N 2.261213 0.000000 8 N 4.475104 6.433685 0.000000 9 N 9.131468 11.231177 7.624202 0.000000 10 C 1.320065 1.359438 5.761768 9.921415 0.000000 11 C 2.203363 1.321605 5.650968 11.286113 2.088333 12 C 2.438498 3.602081 3.345664 9.962281 3.475260 13 C 3.300177 4.376383 2.955449 9.966957 4.273075 14 C 4.630833 5.868329 2.474253 10.036433 5.727126 15 C 5.748455 6.879084 3.182221 10.375113 6.761479 16 C 4.758448 6.437644 1.302990 8.884972 6.017309 17 C 6.086195 8.072967 2.305162 7.760212 7.404235 18 C 5.283384 7.386678 1.379654 6.861980 6.590665 19 C 8.209359 10.364747 6.481949 1.159884 9.084299 20 C 5.648366 7.875688 2.463321 5.387396 6.879765 21 C 6.533478 8.784142 3.726317 4.831202 7.726941 22 C 7.240876 9.496362 4.871017 3.508715 8.328895 23 C 7.164746 9.380910 5.079478 2.595286 8.158705 24 C 6.365113 8.533274 4.247571 3.509183 7.356895 25 C 5.555888 7.741734 2.868535 4.831926 6.677051 26 C 3.991513 4.275235 4.420372 11.307617 4.588300 27 C 4.331119 4.332062 5.187057 11.480976 4.663548 28 C 5.392496 4.860928 6.538101 12.795367 5.473686 29 C 6.086345 5.317166 7.208594 13.880629 6.150683 30 C 5.850521 5.267061 6.681799 13.746760 6.093576 31 C 4.871600 4.764593 5.351183 12.525561 5.361025 32 H 2.099328 2.151407 6.396129 9.642766 1.080850 33 H 3.231530 2.148832 6.124594 12.221984 3.147914 34 H 3.268756 5.019175 1.925016 8.128829 4.392386 35 H 5.106485 6.100309 3.316497 10.930603 6.141450 36 H 6.958128 8.970802 3.347961 7.718672 8.265295 37 H 6.898913 9.103362 4.065807 5.634869 8.117347 38 H 8.059333 10.298460 5.827794 3.491469 9.117354 39 H 6.626014 8.681870 4.887680 3.492239 7.495987 40 H 5.167929 7.239402 2.525638 5.645406 6.259693 41 H 4.124348 4.413163 4.937198 10.679822 4.471734 42 H 7.022275 6.023770 8.283284 14.883066 6.958150 43 H 6.649659 5.943771 7.440687 14.656648 6.866842 44 H 3.262983 3.968388 4.036573 10.874860 4.124999 45 H 2.523315 4.196275 2.737832 9.113303 3.756732 46 H 5.645638 6.911443 3.002034 9.651318 6.644069 47 H 6.656640 7.875645 3.486614 10.576552 7.732701 48 H 6.074158 6.860864 4.184711 11.331278 6.938378 11 12 13 14 15 11 C 0.000000 12 C 2.522576 0.000000 13 C 3.346549 1.553549 0.000000 14 C 4.760484 2.549208 1.563820 0.000000 15 C 5.839431 3.921314 2.560312 1.535518 0.000000 16 C 5.443302 2.968099 2.521180 1.506492 2.487529 17 C 7.221116 4.775011 4.810130 3.917139 4.683912 18 C 6.669208 4.355403 4.256057 3.668836 4.359595 19 C 10.332061 8.891828 8.888503 8.909188 9.277035 20 C 7.373786 5.318892 5.260981 4.931329 5.495044 21 C 8.342071 6.338631 6.491591 6.137446 6.787066 22 C 9.213207 7.410207 7.553611 7.333913 7.902523 23 C 9.217176 7.603648 7.587310 7.527964 7.942489 24 C 8.350524 6.780128 6.569470 6.589138 6.879223 25 C 7.386166 5.595010 5.321989 5.229793 5.568122 26 C 3.218370 2.512429 1.526220 2.538113 3.003425 27 C 3.607006 3.567907 2.533210 3.629250 3.682218 28 C 4.238203 4.702664 3.806472 4.778906 4.684737 29 C 4.539316 5.064521 4.351080 5.133790 5.125845 30 C 4.231116 4.383466 3.849083 4.427602 4.658501 31 C 3.574167 3.107870 2.562986 3.125098 3.624807 32 H 3.132011 4.461946 5.200735 6.636775 7.616013 33 H 1.080477 2.854675 3.539863 4.812808 5.838627 34 H 4.377562 2.655963 1.924532 2.487270 3.074942 35 H 4.871834 2.749847 2.166458 1.092098 2.154451 36 H 8.144976 5.732997 5.869152 4.953808 5.683825 37 H 8.579773 6.487899 6.780845 6.303405 7.067038 38 H 10.040628 8.262398 8.509918 8.263241 8.882893 39 H 8.604535 7.243457 6.914222 7.064382 7.216268 40 H 6.854166 5.129811 4.619293 4.608456 4.789476 41 H 3.915179 3.808158 2.725541 3.871150 3.833074 42 H 5.362781 6.109117 5.433938 6.185416 6.093653 43 H 4.885302 5.066529 4.698369 5.102188 5.371495 44 H 2.732976 1.090350 2.190378 2.807449 4.226459 45 H 3.308877 1.090305 2.180517 2.762238 4.198991 46 H 6.024637 4.220791 2.782041 2.169583 1.092042 47 H 6.795274 4.715257 3.510874 2.171447 1.092335 48 H 5.800439 4.242301 2.824895 2.174006 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226543 1.365998 0.000000 19 C 7.734814 6.613569 5.702100 0.000000 20 C 3.596571 2.537493 1.474669 4.227513 0.000000 21 C 4.716891 3.034755 2.503543 3.719542 1.400277 22 C 5.972885 4.411606 3.775453 2.453527 2.420890 23 C 6.316399 5.202650 4.266705 1.435402 2.792110 24 C 5.538540 4.939353 3.764815 2.453728 2.421043 25 C 4.155947 3.756633 2.486872 3.720015 1.399893 26 C 3.866643 6.243121 5.748413 10.258386 6.749363 27 C 4.882129 7.240737 6.554653 10.497621 7.363650 28 C 6.137784 8.534621 7.908686 11.833398 8.745150 29 C 6.585742 8.991458 8.551198 12.879129 9.539007 30 C 5.874251 8.214325 7.955340 12.693703 9.079827 31 C 4.527882 6.848520 6.598267 11.451079 7.747301 32 H 6.813745 8.024246 7.122201 8.900899 7.202887 33 H 5.697540 7.608534 7.193711 11.236680 8.050625 34 H 2.451997 4.194245 3.174501 7.071648 3.771578 35 H 2.120064 4.267403 4.329144 9.789932 5.699093 36 H 3.489659 1.079786 2.208827 6.611381 2.940109 37 H 4.822841 2.753592 2.729258 4.584697 2.161187 38 H 6.859423 5.077054 4.648563 2.675468 3.403658 39 H 6.179986 5.875666 4.633380 2.675771 3.404002 40 H 3.778843 4.023050 2.686576 4.593491 2.150989 41 H 4.903989 7.143186 6.283069 9.739566 6.904991 42 H 7.650911 10.059254 9.629023 13.897744 10.610888 43 H 6.517904 8.773537 8.654986 13.585590 9.854557 44 H 3.355802 5.095212 4.950901 9.787751 6.059258 45 H 2.579946 3.931372 3.509445 8.029906 4.423653 46 H 2.771778 4.805536 4.202163 8.590311 5.102648 47 H 2.697425 4.501030 4.416749 9.468636 5.611788 48 H 3.440384 5.716453 5.412411 10.249500 6.538384 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407624 1.399711 0.000000 24 C 2.789336 2.426815 1.399167 0.000000 25 C 2.414467 2.789213 2.407528 1.386111 0.000000 26 C 8.005635 9.042149 8.997724 7.904488 6.702388 27 C 8.678468 9.580653 9.337071 8.131317 7.056251 28 C 10.061663 10.963933 10.697532 9.471608 8.420975 29 C 10.818085 11.820045 11.680495 10.510013 9.377873 30 C 10.293730 11.396254 11.419307 10.342929 9.121136 31 C 8.937284 10.064263 10.147535 9.121819 7.867605 32 H 7.961399 8.395416 8.119780 7.370762 6.882085 33 H 9.047335 10.006091 10.069138 9.184947 8.137240 34 H 5.091015 5.977816 5.817893 4.708950 3.526400 35 H 6.793364 8.061445 8.385650 7.534691 6.162472 36 H 2.942691 4.262029 5.272403 5.281566 4.281348 37 H 1.084391 2.133380 3.385674 3.873493 3.402058 38 H 2.146801 1.083858 2.157669 3.408614 3.873046 39 H 3.873311 3.408719 2.157103 1.083981 2.147615 40 H 3.395768 3.872763 3.390702 2.142396 1.083567 41 H 8.238489 9.025742 8.650229 7.391733 6.418510 42 H 11.896076 12.886883 12.719313 11.529175 10.418969 43 H 11.021483 12.176182 12.282571 11.252510 9.997971 44 H 6.996444 8.148851 8.469316 7.717607 6.493442 45 H 5.341812 6.429186 6.724720 6.024527 4.851914 46 H 6.461413 7.448589 7.318937 6.159307 4.927804 47 H 6.817149 7.974773 8.117638 7.145179 5.828771 48 H 7.844039 8.946173 8.937936 7.824557 6.542489 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428926 1.384939 0.000000 30 C 2.443039 2.785963 2.380687 1.390393 0.000000 31 C 1.394890 2.378959 2.720462 2.394087 1.384320 32 H 5.558113 5.490678 6.267278 7.034339 7.088130 33 H 3.051197 3.546801 3.921557 3.901638 3.445906 34 H 3.196736 3.609225 4.993545 5.877020 5.634889 35 H 2.758602 4.040291 4.998809 5.055922 4.099679 36 H 7.296791 8.315945 9.604804 10.031294 9.209693 37 H 8.304390 9.117953 10.486796 11.128859 10.480168 38 H 10.013437 10.596764 11.980934 12.806925 12.337414 39 H 8.131516 8.173890 9.461091 10.592276 10.566825 40 H 5.898074 6.137134 7.480095 8.485859 8.320133 41 H 2.146070 1.081635 2.145970 3.402902 3.867491 42 H 3.908239 3.404929 2.147748 1.083162 2.162192 43 H 3.410148 3.868852 3.377210 2.162173 1.083381 44 H 2.753154 3.993580 4.929242 4.988565 4.059748 45 H 3.461373 4.469060 5.690013 6.121764 5.431190 46 H 3.332444 3.678418 4.770492 5.475875 5.248036 47 H 4.010036 4.742872 5.666443 5.989544 5.425045 48 H 2.668647 3.205798 3.956405 4.270515 3.875104 31 32 33 34 35 31 C 0.000000 32 H 6.397645 0.000000 33 H 2.983378 4.162829 0.000000 34 H 4.434697 5.028213 4.942512 0.000000 35 H 2.824042 7.125536 4.716667 3.490247 0.000000 36 H 7.846220 8.838619 8.537125 5.234521 5.212471 37 H 9.101529 8.418974 9.218396 5.621447 6.806290 38 H 10.990769 9.141942 10.837513 6.998506 8.928159 39 H 9.422219 7.418679 9.465702 4.995774 8.072166 40 H 7.124644 6.528889 7.565592 2.752072 5.623966 41 H 3.367037 5.153398 4.130630 3.169768 4.522747 42 H 3.386795 7.792451 4.663617 6.930457 6.063175 43 H 2.135622 7.880547 3.960573 6.556442 4.572387 44 H 2.822205 5.161166 2.695008 3.633932 2.561986 45 H 4.114057 4.606170 3.796181 2.540184 3.070634 46 H 4.258823 7.390750 6.181683 2.647110 3.061420 47 H 4.432325 8.587013 6.758029 3.888050 2.512267 48 H 3.076378 7.832821 5.641174 3.742178 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336719 0.000000 38 H 4.726896 2.457282 0.000000 39 H 6.291896 4.957434 4.303644 0.000000 40 H 4.747532 4.298201 4.956604 2.472021 0.000000 41 H 8.218925 8.789476 10.064168 7.331828 5.454698 42 H 11.095210 12.211928 13.878277 11.570655 9.507241 43 H 9.719876 11.124244 13.085586 11.528781 9.238463 44 H 5.985275 6.999736 8.944934 8.242428 6.076150 45 H 4.836864 5.447514 7.241091 6.599106 4.561853 46 H 5.816380 6.898907 8.475501 6.380550 4.040485 47 H 5.392989 7.007543 8.908558 7.556158 5.157946 48 H 6.714275 8.125791 9.936649 8.085537 5.700069 41 42 43 44 45 41 H 0.000000 42 H 4.287927 0.000000 43 H 4.950466 2.518393 0.000000 44 H 4.476424 5.985547 4.539496 0.000000 45 H 4.538417 7.176943 6.087841 1.771871 0.000000 46 H 3.518048 6.435688 6.082421 4.762007 4.411745 47 H 4.911784 6.908917 6.005398 4.906208 4.853355 48 H 3.563857 5.171688 4.573231 4.423841 4.756503 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774682 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318877 0.0729678 0.0655485 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4606401860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4181835652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000229 -0.000087 0.000080 Rot= 1.000000 0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2365 1276. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3040 2472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000002399 0.000002202 -0.000000059 2 9 -0.000000663 0.000004075 0.000001354 3 9 -0.000003487 0.000000016 0.000000292 4 8 -0.000004316 -0.000000540 0.000000939 5 7 -0.000000024 -0.000001276 0.000003135 6 7 0.000000920 -0.000005535 -0.000000853 7 7 0.000000795 -0.000001884 -0.000005000 8 7 0.000001401 -0.000001439 0.000004768 9 7 -0.000004917 0.000001335 -0.000007605 10 6 -0.000002418 0.000003785 0.000000181 11 6 0.000008383 0.000001782 0.000003184 12 6 -0.000002390 -0.000001512 0.000000401 13 6 0.000002669 0.000004469 -0.000002054 14 6 0.000001296 0.000004069 0.000001663 15 6 -0.000000340 0.000001948 0.000001778 16 6 -0.000008750 0.000001651 -0.000006772 17 6 0.000001854 0.000000217 0.000000863 18 6 0.000001273 -0.000000526 0.000005995 19 6 0.000007409 -0.000008764 0.000006215 20 6 0.000000577 0.000000388 0.000003507 21 6 0.000000985 -0.000001755 -0.000005471 22 6 -0.000000072 -0.000000346 -0.000004217 23 6 0.000000032 -0.000000285 0.000000379 24 6 -0.000001730 -0.000002760 0.000000172 25 6 -0.000006010 0.000001274 0.000000033 26 6 -0.000001942 -0.000001877 -0.000000896 27 6 -0.000002713 0.000000220 0.000001615 28 6 0.000000333 0.000000110 -0.000000875 29 6 0.000000958 0.000000047 -0.000001087 30 6 -0.000000994 0.000000013 0.000001772 31 6 0.000001905 -0.000001125 0.000001691 32 1 0.000003264 -0.000002764 -0.000002412 33 1 0.000004015 -0.000001331 0.000000905 34 1 0.000001180 -0.000000415 -0.000003846 35 1 0.000001582 0.000001070 0.000000658 36 1 0.000001580 0.000002401 -0.000000197 37 1 0.000001789 -0.000000009 -0.000001338 38 1 0.000001911 -0.000001878 -0.000000262 39 1 -0.000000755 -0.000002140 -0.000000874 40 1 -0.000001420 -0.000000381 -0.000002144 41 1 -0.000000464 0.000000093 -0.000000892 42 1 -0.000000904 0.000000942 0.000001254 43 1 -0.000000235 0.000002401 0.000000955 44 1 0.000000494 0.000003512 -0.000001047 45 1 0.000003694 -0.000001575 0.000001502 46 1 -0.000002052 0.000000206 -0.000000127 47 1 -0.000003389 0.000000103 0.000000842 48 1 -0.000002717 0.000001786 0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008764 RMS 0.000002727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008517 RMS 0.000001547 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= -1.14D-08 DEPred=-1.36D-08 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.61D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00017 0.00187 0.00325 0.00428 0.00509 Eigenvalues --- 0.00728 0.00826 0.00879 0.01083 0.01408 Eigenvalues --- 0.01641 0.01661 0.01761 0.01830 0.01943 Eigenvalues --- 0.01983 0.02056 0.02078 0.02101 0.02162 Eigenvalues --- 0.02191 0.02214 0.02220 0.02229 0.02336 Eigenvalues --- 0.02346 0.02402 0.02450 0.02593 0.02815 Eigenvalues --- 0.02917 0.03261 0.03688 0.04112 0.04316 Eigenvalues --- 0.04553 0.04754 0.05052 0.05285 0.05327 Eigenvalues --- 0.05380 0.05666 0.06121 0.06648 0.07118 Eigenvalues --- 0.07605 0.08286 0.08526 0.08779 0.10597 Eigenvalues --- 0.11436 0.12599 0.13005 0.13527 0.14276 Eigenvalues --- 0.14317 0.15049 0.15352 0.15581 0.15740 Eigenvalues --- 0.15783 0.15903 0.16010 0.16470 0.17180 Eigenvalues --- 0.17618 0.17938 0.18992 0.19831 0.20065 Eigenvalues --- 0.20775 0.21512 0.21969 0.22246 0.22353 Eigenvalues --- 0.22715 0.22972 0.23327 0.23523 0.23961 Eigenvalues --- 0.24346 0.24832 0.25767 0.26425 0.26710 Eigenvalues --- 0.27903 0.28662 0.29017 0.30102 0.30340 Eigenvalues --- 0.31962 0.32254 0.32985 0.33752 0.34126 Eigenvalues --- 0.34343 0.34431 0.34644 0.34869 0.35102 Eigenvalues --- 0.35283 0.35367 0.35476 0.35592 0.35629 Eigenvalues --- 0.35696 0.35965 0.36079 0.36516 0.36605 Eigenvalues --- 0.37264 0.37460 0.37970 0.39025 0.40037 Eigenvalues --- 0.40864 0.42167 0.42609 0.43175 0.43561 Eigenvalues --- 0.45059 0.45560 0.46067 0.46556 0.47659 Eigenvalues --- 0.48238 0.48573 0.49522 0.50185 0.50693 Eigenvalues --- 0.51134 0.52396 0.53374 0.54737 0.59246 Eigenvalues --- 0.61049 0.64174 1.28468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-1.09616593D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.34179 0.04892 0.02734 0.01489 0.56706 Iteration 1 RMS(Cart)= 0.00026887 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 3.27525 0.00000 0.00000 0.00000 0.00000 3.27525 R2 3.24649 0.00000 0.00001 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00001 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00001 0.00000 2.54168 R5 2.65427 0.00000 -0.00002 0.00002 0.00001 2.65428 R6 1.84124 0.00000 -0.00001 0.00000 -0.00002 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00001 2.55563 R8 2.54000 0.00000 0.00001 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73584 R10 2.49456 0.00000 0.00000 -0.00001 0.00000 2.49456 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49747 -0.00001 -0.00002 0.00001 -0.00001 2.49746 R13 2.46229 0.00001 0.00001 -0.00001 -0.00001 2.46229 R14 2.60717 0.00000 0.00000 0.00001 0.00000 2.60717 R15 2.19186 -0.00001 -0.00001 0.00000 -0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00001 0.00000 2.04181 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00001 -0.00001 0.00000 2.06038 R21 2.95519 0.00000 -0.00001 -0.00001 -0.00001 2.95518 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06421 0.00000 0.00001 0.00000 0.00001 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78672 0.00000 -0.00001 0.00001 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64614 -0.00001 -0.00001 0.00000 -0.00001 2.64613 R34 2.64541 0.00000 -0.00001 0.00001 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 -0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 -0.00001 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00000 2.61937 R41 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 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 -0.00001 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04687 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86040 0.00000 0.00001 0.00002 0.00002 1.86042 A3 1.91280 0.00000 0.00000 -0.00001 -0.00002 1.91279 A4 2.11322 0.00000 0.00000 0.00001 0.00001 2.11323 A5 2.25530 0.00000 0.00000 0.00001 0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95760 0.00000 0.00001 0.00001 0.00002 1.95762 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00887 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15152 0.00000 0.00000 -0.00001 -0.00002 2.15150 A12 1.92892 0.00000 0.00001 0.00001 0.00002 1.92894 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20986 0.00000 0.00000 -0.00003 -0.00003 2.20983 A15 1.95449 0.00000 0.00000 0.00004 0.00003 1.95452 A16 1.90044 0.00000 0.00000 0.00002 0.00003 1.90046 A17 1.86049 0.00000 -0.00001 -0.00005 -0.00006 1.86043 A18 1.93141 0.00000 0.00000 0.00000 0.00000 1.93141 A19 1.91789 0.00000 -0.00001 -0.00001 -0.00002 1.91787 A20 1.89700 0.00000 0.00003 0.00000 0.00002 1.89702 A21 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1.98480 A40 2.14653 0.00000 0.00000 0.00002 0.00002 2.14655 A41 2.15176 0.00000 0.00000 -0.00002 -0.00001 2.15174 A42 1.92594 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10967 0.00000 0.00000 -0.00002 -0.00002 2.10965 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99296 0.00000 0.00000 -0.00002 -0.00002 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20841 0.00000 0.00001 0.00002 0.00003 2.20844 A48 2.11333 0.00000 0.00001 0.00001 0.00002 2.11335 A49 2.09043 0.00000 -0.00001 0.00001 0.00000 2.09043 A50 2.07942 0.00000 0.00000 -0.00002 -0.00002 2.07940 A51 2.10628 0.00000 0.00000 0.00001 0.00002 2.10630 A52 2.10034 0.00000 -0.00001 0.00002 0.00001 2.10035 A53 2.07642 0.00000 0.00000 -0.00003 -0.00003 2.07639 A54 2.08790 0.00000 0.00001 0.00000 0.00001 2.08790 A55 2.09914 0.00000 0.00001 0.00000 0.00000 2.09914 A56 2.09611 0.00000 -0.00001 0.00000 -0.00001 2.09610 A57 2.09183 0.00000 0.00001 0.00001 0.00003 2.09186 A58 2.09278 0.00000 0.00000 -0.00001 0.00000 2.09277 A59 2.09857 0.00000 -0.00001 -0.00001 -0.00002 2.09855 A60 2.08780 0.00000 0.00001 0.00001 0.00001 2.08782 A61 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09956 0.00000 0.00000 -0.00001 0.00000 2.09955 A63 2.10635 0.00000 0.00000 0.00000 0.00001 2.10636 A64 2.08531 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 -0.00002 -0.00001 2.09150 A66 2.09930 0.00000 -0.00001 0.00001 0.00000 2.09930 A67 2.13973 0.00000 0.00001 -0.00001 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 -0.00001 2.10127 A72 2.06882 0.00000 0.00000 -0.00001 0.00000 2.06882 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00001 0.00001 2.13831 A75 2.06196 0.00000 0.00000 -0.00001 -0.00001 2.06194 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 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0.02729 D103 0.00180 0.00000 0.00001 -0.00001 0.00000 0.00180 D104 3.13886 0.00000 -0.00002 0.00001 -0.00002 3.13885 D105 -0.02203 0.00000 -0.00002 0.00003 0.00001 -0.02202 D106 3.10885 0.00000 -0.00004 0.00004 0.00000 3.10885 D107 -3.13283 0.00000 0.00001 -0.00001 0.00001 -3.13282 D108 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D109 3.13912 0.00000 -0.00002 0.00004 0.00002 3.13914 D110 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D111 0.00209 0.00000 0.00002 0.00002 0.00004 0.00213 D112 -3.13750 0.00000 0.00002 -0.00001 0.00001 -3.13749 D113 -3.14040 0.00000 0.00001 -0.00002 -0.00002 -3.14042 D114 0.00070 0.00000 0.00000 -0.00003 -0.00003 0.00067 D115 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00080 D116 3.14029 0.00000 -0.00001 0.00001 0.00000 3.14029 D117 0.00070 0.00000 0.00001 -0.00002 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 0.00000 3.14117 D119 -3.14040 0.00000 0.00002 -0.00001 0.00000 -3.14040 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13177 0.00000 -0.00002 0.00002 -0.00001 3.13176 D122 0.00071 0.00000 -0.00001 0.00001 0.00000 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001493 0.000006 NO RMS Displacement 0.000269 0.000004 NO Predicted change in Energy=-2.172446D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992712 7.928390 6.677819 2 9 0 -2.006193 10.812409 2.835416 3 9 0 2.413127 9.468146 0.000718 4 8 0 1.073152 8.393530 4.472346 5 7 0 1.116756 11.170767 5.083980 6 7 0 2.152549 10.907810 5.912783 7 7 0 2.697288 12.553733 4.461131 8 7 0 -0.511422 7.358122 6.486407 9 7 0 3.789736 4.280427 11.977899 10 6 0 3.071116 11.761685 5.500831 11 6 0 1.461657 12.147351 4.227262 12 6 0 -0.104930 10.396396 5.145616 13 6 0 -0.064280 9.169150 4.193930 14 6 0 -1.365079 8.319717 4.372528 15 6 0 -1.373783 7.104497 3.433924 16 6 0 -1.499421 7.859600 5.800731 17 6 0 -2.209141 7.236035 8.040933 18 6 0 -0.890923 7.007085 7.765548 19 6 0 2.997718 4.742991 11.267924 20 6 0 0.109640 6.428578 8.681439 21 6 0 -0.108333 6.397942 10.064302 22 6 0 0.832851 5.842808 10.916293 23 6 0 2.017357 5.315139 10.389327 24 6 0 2.251020 5.347895 9.010201 25 6 0 1.300386 5.901917 8.167193 26 6 0 0.063075 9.652199 2.751787 27 6 0 1.188659 9.324903 1.997794 28 6 0 1.314167 9.798781 0.702136 29 6 0 0.354077 10.599317 0.105958 30 6 0 -0.774519 10.931963 0.846775 31 6 0 -0.898447 10.457516 2.141334 32 1 0 4.042730 11.819432 5.970797 33 1 0 0.790870 12.526969 3.470051 34 1 0 0.903612 7.945558 5.320819 35 1 0 -2.219583 8.957379 4.136127 36 1 0 -2.757676 7.022619 8.946191 37 1 0 -1.011373 6.825151 10.486096 38 1 0 0.658295 5.824615 11.985850 39 1 0 3.169540 4.939144 8.604905 40 1 0 1.475095 5.923518 7.098023 41 1 0 1.961757 8.704727 2.430960 42 1 0 0.486681 10.952554 -0.909361 43 1 0 -1.557696 11.555210 0.432147 44 1 0 -0.946661 11.044987 4.901306 45 1 0 -0.209778 10.061810 6.178003 46 1 0 -0.494862 6.482248 3.615216 47 1 0 -2.270603 6.503451 3.600236 48 1 0 -1.364858 7.426833 2.390329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904574 0.000000 3 F 8.727979 5.419681 0.000000 4 O 4.648840 4.244158 4.790176 0.000000 5 N 5.471842 3.864876 5.515346 2.844124 0.000000 6 N 5.994658 5.174400 6.090406 3.092177 1.352379 7 N 7.660522 5.272371 5.431103 4.466008 2.190575 8 N 2.553164 5.243679 7.420872 2.763943 4.376532 9 N 9.348801 12.642965 13.124798 8.979464 10.106816 10 C 7.269763 5.812454 5.995374 4.048964 2.083860 11 C 6.606532 3.968033 5.093830 3.781821 1.344112 12 C 4.096094 3.020743 5.802778 2.419223 1.447745 13 C 4.035456 2.883901 4.879546 1.404583 2.488675 14 C 2.848981 2.997874 5.891218 2.441390 3.846317 15 C 3.717874 3.808774 5.631556 2.954220 5.045792 16 C 1.733186 4.215328 7.178830 2.944116 4.280414 17 C 1.717969 6.318943 9.539011 4.984782 5.940310 18 C 2.539582 6.326968 8.790116 4.077376 5.343953 19 C 8.191525 11.531875 12.231875 7.950489 9.115673 20 C 3.986040 7.607280 9.481557 4.744033 6.036916 21 C 4.704272 8.680218 10.819410 6.053780 7.006020 22 C 6.078589 9.902408 11.609915 6.934579 7.904659 23 C 6.760559 10.172045 11.194967 6.736370 7.952746 24 C 6.292510 9.279695 9.908256 5.590653 7.113903 25 C 4.975492 7.967073 8.980395 4.462249 6.107431 26 C 5.265272 2.373805 3.622844 2.358988 2.975805 27 C 6.429366 3.622342 2.346945 2.646546 3.596794 28 C 7.599761 4.074692 1.344998 4.030795 4.595854 29 C 7.843737 3.614723 2.351661 4.944483 5.068425 30 C 6.924082 2.342223 3.608276 4.796071 4.646273 31 C 5.600189 1.354548 4.065417 3.685221 3.637160 32 H 8.070783 6.887248 6.620120 4.774993 3.125466 33 H 6.764036 3.341562 4.901467 4.262580 2.133131 34 H 4.125904 4.781530 5.735885 0.974335 3.240910 35 H 2.848990 2.275636 6.230930 3.357539 4.114446 36 H 2.453808 7.229716 10.617876 6.047307 6.865496 37 H 4.432359 8.684514 11.342652 6.555169 7.252321 38 H 6.777235 10.756766 12.649037 7.951363 8.742273 39 H 7.114956 9.724734 9.752746 5.779764 7.446071 40 H 4.915017 7.361416 7.988494 3.627217 5.631910 41 H 6.571550 4.511157 2.587010 2.248048 3.719395 42 H 8.877897 4.500824 2.596711 5.987932 6.030319 43 H 7.363526 2.555113 4.506596 5.765482 5.379594 44 H 4.129830 2.333367 6.147387 3.360636 2.075302 45 H 3.542036 3.868255 6.737278 2.708936 2.046061 46 H 4.208340 4.652150 5.516936 2.616551 5.170763 47 H 3.467479 4.384288 6.609332 3.938740 5.954791 48 H 4.613463 3.474412 4.914303 3.348611 5.237481 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.475050 6.433656 0.000000 9 N 9.131715 11.231332 7.624214 0.000000 10 C 1.320065 1.359435 5.761710 9.921595 0.000000 11 C 2.203355 1.321600 5.650972 11.286311 2.088318 12 C 2.438504 3.602090 3.345754 9.962610 3.475264 13 C 3.300261 4.376421 2.955539 9.967107 4.273164 14 C 4.630801 5.868353 2.474244 10.036416 5.727132 15 C 5.748473 6.879167 3.182082 10.374816 6.761555 16 C 4.758258 6.437529 1.302987 8.884991 6.017143 17 C 6.085663 8.072542 2.305148 7.760273 7.403697 18 C 5.283097 7.386456 1.379656 6.862006 6.590365 19 C 8.209558 10.364863 6.481965 1.159880 9.084427 20 C 5.648226 7.875560 2.463318 5.387421 6.879581 21 C 6.533423 8.784122 3.726360 4.831217 7.726830 22 C 7.240923 9.496408 4.871051 3.508733 8.328875 23 C 7.164893 9.380994 5.079496 2.595288 8.158784 24 C 6.365246 8.533305 4.247544 3.509183 7.356965 25 C 5.555854 7.741633 2.868488 4.831932 6.676964 26 C 3.991786 4.275492 4.420433 11.307744 4.588625 27 C 4.331491 4.332359 5.187114 11.481064 4.663992 28 C 5.392928 4.861361 6.538148 12.795449 5.474243 29 C 6.086780 5.317698 7.208645 13.880746 6.151265 30 C 5.850876 5.267557 6.681842 13.746901 6.094061 31 C 4.871875 4.764966 5.351233 12.525713 5.361390 32 H 2.099335 2.151396 6.396049 9.642918 1.080851 33 H 3.231529 2.148811 6.124650 12.222198 3.147896 34 H 3.268823 5.019125 1.925096 8.128937 4.392414 35 H 5.106488 6.100411 3.316512 10.930653 6.141501 36 H 6.957484 8.970263 3.347949 7.718774 8.264627 37 H 6.898818 9.103352 4.065897 5.634868 8.117200 38 H 8.059393 10.298539 5.827843 3.491489 9.117344 39 H 6.626218 8.681927 4.887634 3.492226 7.496134 40 H 5.167873 7.239248 2.525552 5.645396 6.259593 41 H 4.124690 4.413327 4.937267 10.679886 4.472111 42 H 7.022732 6.024346 8.283329 14.883176 6.958776 43 H 6.649993 5.944296 7.440719 14.656803 6.867320 44 H 3.262975 3.968430 4.036701 10.875242 4.124999 45 H 2.523221 4.196232 2.737888 9.113687 3.756647 46 H 5.645636 6.911464 3.001861 9.650920 6.644110 47 H 6.656615 7.875722 3.486426 10.576142 7.732739 48 H 6.074294 6.861076 4.184607 11.330985 6.938590 11 12 13 14 15 11 C 0.000000 12 C 2.522580 0.000000 13 C 3.346532 1.553541 0.000000 14 C 4.760496 2.549164 1.563813 0.000000 15 C 5.839476 3.921285 2.560312 1.535517 0.000000 16 C 5.443215 2.968015 2.521182 1.506492 2.487517 17 C 7.220794 4.774772 4.810072 3.917142 4.683978 18 C 6.669065 4.355372 4.256092 3.668843 4.359542 19 C 10.332229 8.892136 8.888651 8.909178 9.276761 20 C 7.373737 5.318991 5.261057 4.931320 5.494891 21 C 8.342158 6.338859 6.491749 6.137502 6.786936 22 C 9.213349 7.410487 7.553778 7.333951 7.902338 23 C 9.217319 7.603932 7.587461 7.527963 7.942245 24 C 8.350581 6.780331 6.569557 6.589076 6.878933 25 C 7.386102 5.595104 5.322025 5.229718 5.567874 26 C 3.218515 2.512463 1.526215 2.538097 3.003441 27 C 3.607114 3.567948 2.533206 3.629234 3.682225 28 C 4.238402 4.702711 3.806466 4.778888 4.684753 29 C 4.539636 5.064584 4.351082 5.133780 5.125878 30 C 4.231471 4.383516 3.849077 4.427587 4.658536 31 C 3.574455 3.107911 2.562981 3.125085 3.624840 32 H 3.131994 4.461955 5.200845 6.636782 7.616098 33 H 1.080478 2.854700 3.539806 4.812852 5.838683 34 H 4.377482 2.656024 1.924545 2.487209 3.074781 35 H 4.871935 2.749835 2.166453 1.092096 2.154446 36 H 8.144565 5.732696 5.869068 4.953805 5.683920 37 H 8.579900 6.488155 6.781052 6.303534 7.067001 38 H 10.040820 8.262718 8.510114 8.263307 8.882729 39 H 8.604584 7.243648 6.914278 7.064281 7.215925 40 H 6.854017 5.129817 4.619260 4.608328 4.789201 41 H 3.915158 3.808188 2.725542 3.871144 3.833079 42 H 5.363117 6.109178 5.433937 6.185403 6.093685 43 H 4.885696 5.066573 4.698360 5.102168 5.371530 44 H 2.733045 1.090352 2.190374 2.807450 4.226476 45 H 3.308862 1.090305 2.180495 2.762128 4.198878 46 H 6.024613 4.220750 2.782042 2.169584 1.092045 47 H 6.795332 4.715226 3.510881 2.171458 1.092338 48 H 5.800587 4.242326 2.824916 2.174019 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226557 1.365999 0.000000 19 C 7.734837 6.613631 5.702130 0.000000 20 C 3.596579 2.537515 1.474670 4.227541 0.000000 21 C 4.716949 3.034768 2.503552 3.719559 1.400272 22 C 5.972932 4.411631 3.775464 2.453547 2.420895 23 C 6.316425 5.202699 4.266730 1.435407 2.792134 24 C 5.538517 4.939392 3.764821 2.453727 2.421047 25 C 4.155910 3.756673 2.486876 3.720023 1.399892 26 C 3.866635 6.243067 5.748438 10.258511 6.749420 27 C 4.882133 7.240714 6.554688 10.497711 7.363701 28 C 6.137783 8.534595 7.908715 11.833479 8.745195 29 C 6.585738 8.991417 8.551227 12.879242 9.539061 30 C 5.874230 8.214252 7.955353 12.693837 9.079878 31 C 4.527861 6.848439 6.598281 11.451224 7.747358 32 H 6.813562 8.023645 7.121850 8.900990 7.202644 33 H 5.697528 7.608351 7.193666 11.236873 8.050652 34 H 2.451993 4.194243 3.174553 7.071759 3.771656 35 H 2.120061 4.267393 4.329166 9.789986 5.699120 36 H 3.489650 1.079782 2.208830 6.611483 2.940150 37 H 4.822957 2.753597 2.729283 4.584698 2.161187 38 H 6.859490 5.077073 4.648576 2.675486 3.403664 39 H 6.179939 5.875711 4.633385 2.675756 3.404006 40 H 3.778774 4.023105 2.686587 4.593484 2.150990 41 H 4.904013 7.143195 6.283120 9.739635 6.905047 42 H 7.650902 10.059212 9.629048 13.897851 10.610936 43 H 6.517869 8.773441 8.654987 13.585735 9.854602 44 H 3.355770 5.095020 4.950923 9.788110 6.059406 45 H 2.579775 3.931026 3.509359 8.030265 4.423753 46 H 2.771771 4.805613 4.202092 8.589940 5.102443 47 H 2.697414 4.501138 4.416672 9.468256 5.611576 48 H 3.440384 5.716515 5.412374 10.249233 6.538251 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399708 0.000000 24 C 2.789315 2.426794 1.399164 0.000000 25 C 2.414447 2.789199 2.407537 1.386112 0.000000 26 C 8.005776 9.042300 8.997851 7.904549 6.702401 27 C 8.678586 9.580773 9.337172 8.131363 7.056260 28 C 10.061778 10.964050 10.697626 9.471644 8.420975 29 C 10.818225 11.820193 11.680613 10.510061 9.377878 30 C 10.293880 11.396418 11.419439 10.342980 9.121136 31 C 8.937441 10.064434 10.147677 9.121881 7.867613 32 H 7.961198 8.395314 8.119814 7.370821 6.881976 33 H 9.047523 10.006312 10.069316 9.185010 8.137202 34 H 5.091148 5.977951 5.818016 4.709024 3.526435 35 H 6.793479 8.061548 8.385707 7.534671 6.162429 36 H 2.942688 4.262058 5.272482 5.281651 4.281435 37 H 1.084388 2.133361 3.385661 3.873468 3.402044 38 H 2.146804 1.083860 2.157660 3.408594 3.873034 39 H 3.873291 3.408701 2.157095 1.083984 2.147617 40 H 3.395753 3.872748 3.390701 2.142388 1.083566 41 H 8.238594 9.025845 8.650318 7.391780 6.418530 42 H 11.896211 12.887026 12.719425 11.529216 10.418968 43 H 11.021637 12.176353 12.282708 11.252559 9.997965 44 H 6.996739 8.149196 8.469648 7.717839 6.493567 45 H 5.342054 6.429498 6.725047 6.024771 4.852029 46 H 6.461210 7.448318 7.318604 6.158936 4.927494 47 H 6.816942 7.974495 8.117293 7.144796 5.828457 48 H 7.843937 8.946012 8.937707 7.824275 6.542252 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405782 1.385295 0.000000 29 C 2.825265 2.428930 1.384940 0.000000 30 C 2.443037 2.785957 2.380679 1.390393 0.000000 31 C 1.394888 2.378955 2.720457 2.394093 1.384320 32 H 5.558469 5.491189 6.267925 7.034997 7.088660 33 H 3.051211 3.546689 3.921505 3.901762 3.446166 34 H 3.196725 3.609202 4.993518 5.877006 5.634874 35 H 2.758569 4.040255 4.998764 5.055883 4.099638 36 H 7.296710 8.315906 9.604761 10.031226 9.209583 37 H 8.304588 9.118123 10.486967 11.129063 10.480387 38 H 10.013621 10.596913 11.981084 12.807114 12.337624 39 H 8.131544 8.173903 9.461091 10.592285 10.566838 40 H 5.898020 6.137085 7.480036 8.485798 8.320060 41 H 2.146072 1.081634 2.145964 3.402902 3.867484 42 H 3.908244 3.404934 2.147755 1.083159 2.162189 43 H 3.410143 3.868848 3.377208 2.162176 1.083383 44 H 2.753154 3.993578 4.929240 4.988577 4.059757 45 H 3.461385 4.469095 5.690054 6.121812 5.431215 46 H 3.332476 3.678449 4.770536 5.475934 5.248089 47 H 4.010055 4.742880 5.666460 5.989578 5.425084 48 H 2.668689 3.205808 3.956427 4.270568 3.875178 31 32 33 34 35 31 C 0.000000 32 H 6.398034 0.000000 33 H 2.983607 4.162804 0.000000 34 H 4.434690 5.028264 4.942406 0.000000 35 H 2.824006 7.125583 4.716826 3.490218 0.000000 36 H 7.846102 8.837868 8.536870 5.234517 5.212442 37 H 9.101751 8.418712 9.218659 5.621616 6.806487 38 H 10.990983 9.141832 10.837802 6.998658 8.928300 39 H 9.422245 7.418851 9.465721 4.995816 8.072102 40 H 7.124578 6.528797 7.565442 2.752035 5.623859 41 H 3.367034 5.153861 4.130402 3.169746 4.522724 42 H 3.386796 7.793173 4.663750 6.930440 6.063130 43 H 2.135617 7.881068 3.960926 6.556427 4.572339 44 H 2.822214 5.161163 2.695139 3.634001 2.562018 45 H 4.114067 4.606083 3.796223 2.540261 3.070560 46 H 4.258869 7.390808 6.181652 2.646901 3.061419 47 H 4.432363 8.587048 6.758131 3.887894 2.512279 48 H 3.076456 7.833052 5.641307 3.742032 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726902 2.457260 0.000000 39 H 6.291998 4.957412 4.303626 0.000000 40 H 4.747642 4.298198 4.956591 2.472008 0.000000 41 H 8.218927 8.789625 10.064292 7.331844 5.454671 42 H 11.095141 12.212128 13.878461 11.570657 9.507175 43 H 9.719736 11.124469 13.085808 11.528793 9.238381 44 H 5.985007 7.000077 8.945330 8.242637 6.076176 45 H 4.836459 5.447768 7.241440 6.599345 4.561875 46 H 5.816496 6.898794 8.475244 6.380126 4.040156 47 H 5.393144 7.007440 8.908299 7.555721 5.157625 48 H 6.714362 8.125787 9.936512 8.085191 5.699797 41 42 43 44 45 41 H 0.000000 42 H 4.287928 0.000000 43 H 4.950460 2.518396 0.000000 44 H 4.476418 5.985555 4.539501 0.000000 45 H 4.538455 7.176992 6.087856 1.771889 0.000000 46 H 3.518075 6.435749 6.082474 4.762010 4.411623 47 H 4.911791 6.908951 6.005439 4.906236 4.853226 48 H 3.563851 5.171737 4.573310 4.423905 4.756448 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774678 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318864 0.0729653 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4508396257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4083836142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000554 0.000113 -0.000061 Rot= 1.000000 -0.000002 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3653 3549. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2210 1157. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 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 0.000001677 -0.000001936 -0.000000272 2 9 0.000000760 0.000002736 0.000001543 3 9 -0.000001372 0.000000479 0.000000271 4 8 -0.000002820 0.000003802 -0.000004090 5 7 0.000008691 0.000001335 -0.000008649 6 7 -0.000003717 -0.000001411 0.000004348 7 7 0.000001744 -0.000002530 -0.000001765 8 7 0.000008577 -0.000002831 0.000001911 9 7 0.000001512 -0.000000311 -0.000003109 10 6 0.000005938 -0.000002933 -0.000002141 11 6 -0.000002193 0.000006426 -0.000002578 12 6 0.000001681 -0.000001308 0.000003985 13 6 0.000003697 -0.000002343 0.000002393 14 6 -0.000006975 -0.000002303 -0.000000016 15 6 0.000001425 -0.000003077 0.000000361 16 6 -0.000006465 0.000007051 -0.000001825 17 6 0.000002332 0.000003553 0.000002895 18 6 -0.000001098 -0.000001061 -0.000002098 19 6 -0.000004976 -0.000007832 0.000000473 20 6 -0.000000505 -0.000003445 0.000002005 21 6 0.000000730 0.000004151 0.000000587 22 6 0.000000381 -0.000002815 0.000001251 23 6 0.000003489 0.000002215 -0.000001450 24 6 0.000003936 -0.000000649 -0.000002740 25 6 -0.000005796 -0.000004432 -0.000001204 26 6 0.000000728 0.000001813 0.000001666 27 6 -0.000002030 0.000001707 0.000002391 28 6 -0.000000906 -0.000001197 -0.000005452 29 6 -0.000000091 -0.000000786 0.000004813 30 6 -0.000003401 0.000001462 0.000000427 31 6 0.000000803 0.000001901 0.000001080 32 1 0.000001675 -0.000003451 -0.000000494 33 1 0.000001841 -0.000003427 0.000002533 34 1 -0.000000375 -0.000001711 0.000002619 35 1 0.000001278 0.000001984 0.000000638 36 1 0.000000364 0.000001070 0.000002396 37 1 -0.000000530 0.000000428 -0.000001841 38 1 0.000000445 -0.000001450 -0.000001508 39 1 -0.000002301 -0.000001314 -0.000001324 40 1 -0.000001457 0.000000867 -0.000002975 41 1 -0.000000639 -0.000001068 -0.000000675 42 1 -0.000000158 0.000000928 -0.000000756 43 1 0.000001090 0.000001887 0.000000959 44 1 0.000002717 0.000003451 0.000000682 45 1 -0.000001128 -0.000001509 0.000001150 46 1 -0.000003819 0.000001639 -0.000000423 47 1 -0.000002229 0.000002607 0.000001662 48 1 -0.000002530 0.000003638 0.000002349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008691 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010252 RMS 0.000001843 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= 1.30D-09 DEPred=-2.17D-09 R=-5.99D-01 Trust test=-5.99D-01 RLast= 1.15D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00269 0.00310 0.00442 0.00521 Eigenvalues --- 0.00727 0.00801 0.00864 0.01337 0.01474 Eigenvalues --- 0.01563 0.01694 0.01762 0.01921 0.01964 Eigenvalues --- 0.02051 0.02077 0.02095 0.02132 0.02172 Eigenvalues --- 0.02194 0.02214 0.02224 0.02282 0.02344 Eigenvalues --- 0.02345 0.02423 0.02504 0.02651 0.02820 Eigenvalues --- 0.02923 0.03383 0.03674 0.04222 0.04536 Eigenvalues --- 0.04700 0.04838 0.05156 0.05303 0.05355 Eigenvalues --- 0.05569 0.05672 0.06409 0.06549 0.06864 Eigenvalues --- 0.07754 0.08405 0.08530 0.08832 0.11152 Eigenvalues --- 0.11960 0.12377 0.13322 0.13686 0.14301 Eigenvalues --- 0.14409 0.15015 0.15378 0.15596 0.15750 Eigenvalues --- 0.15804 0.15898 0.16024 0.16470 0.17336 Eigenvalues --- 0.17573 0.18504 0.18885 0.19788 0.20045 Eigenvalues --- 0.21091 0.21459 0.21952 0.22271 0.22459 Eigenvalues --- 0.22774 0.22961 0.23323 0.23541 0.24054 Eigenvalues --- 0.24423 0.24846 0.26095 0.26304 0.26492 Eigenvalues --- 0.27977 0.28686 0.29003 0.29724 0.30387 Eigenvalues --- 0.31083 0.32298 0.33036 0.33704 0.34013 Eigenvalues --- 0.34402 0.34423 0.34623 0.34851 0.35104 Eigenvalues --- 0.35278 0.35389 0.35457 0.35606 0.35649 Eigenvalues --- 0.35750 0.35960 0.36119 0.36552 0.36804 Eigenvalues --- 0.36952 0.37312 0.38103 0.39091 0.39645 Eigenvalues --- 0.40652 0.42125 0.42283 0.43111 0.43482 Eigenvalues --- 0.45201 0.45232 0.46119 0.46554 0.47632 Eigenvalues --- 0.47894 0.48537 0.49516 0.49829 0.50614 Eigenvalues --- 0.51256 0.52414 0.53205 0.54698 0.59279 Eigenvalues --- 0.60982 0.63977 1.28373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-2.15415149D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.31324 0.54996 0.08406 0.03924 0.01350 Iteration 1 RMS(Cart)= 0.00025767 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 3.27525 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65428 0.00000 -0.00001 0.00000 -0.00001 2.65427 R6 1.84123 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55563 0.00000 0.00000 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73584 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46229 0.00001 0.00001 0.00001 0.00002 2.46231 R14 2.60717 0.00000 -0.00001 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 -0.00001 0.00000 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00001 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63382 0.00000 0.00000 -0.00001 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00001 1.56336 A2 1.86042 0.00000 -0.00002 0.00001 -0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11323 0.00000 -0.00001 -0.00001 -0.00001 2.11321 A5 2.25531 0.00000 0.00000 0.00001 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00001 0.00000 0.00000 1.78574 A8 1.95762 0.00000 -0.00001 0.00000 -0.00001 1.95761 A9 2.00887 0.00000 -0.00001 0.00000 0.00000 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14439 0.00000 -0.00002 0.00000 -0.00002 2.14437 A14 2.20983 0.00000 0.00003 -0.00001 0.00003 2.20985 A15 1.95452 -0.00001 -0.00002 -0.00001 -0.00004 1.95448 A16 1.90046 0.00000 -0.00002 0.00000 -0.00002 1.90044 A17 1.86043 0.00001 0.00004 0.00000 0.00003 1.86046 A18 1.93141 0.00000 0.00000 0.00001 0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89702 0.00000 -0.00001 0.00001 0.00001 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00000 0.00000 0.00001 1.92946 A23 1.86973 0.00000 0.00000 0.00000 -0.00001 1.86972 A24 1.91492 0.00001 0.00003 0.00000 0.00003 1.91494 A25 1.90816 -0.00001 -0.00004 0.00000 -0.00004 1.90813 A26 1.92756 0.00000 0.00001 0.00000 0.00001 1.92757 A27 1.94419 0.00000 -0.00001 0.00001 0.00000 1.94419 A28 1.92660 0.00000 -0.00001 0.00001 0.00000 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00001 -0.00002 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88996 0.00000 0.00000 0.00001 0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00001 0.00001 1.92295 A34 1.92522 0.00000 -0.00001 0.00000 -0.00001 1.92521 A35 1.92882 0.00000 -0.00001 -0.00001 -0.00003 1.92879 A36 1.89861 0.00000 0.00001 0.00000 0.00001 1.89862 A37 1.89672 0.00000 0.00001 0.00001 0.00001 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 -0.00002 0.00001 0.00000 2.14655 A41 2.15174 0.00000 0.00001 -0.00001 0.00000 2.15175 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 0.00000 0.00000 -0.00001 2.24736 A45 1.99294 0.00000 0.00002 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00000 2.08176 A47 2.20844 0.00000 -0.00002 0.00001 -0.00001 2.20843 A48 2.11335 0.00000 -0.00001 0.00000 -0.00001 2.11334 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 0.00001 0.00000 0.00002 2.07942 A51 2.10630 0.00000 -0.00001 0.00000 -0.00001 2.10629 A52 2.10035 0.00000 0.00000 -0.00001 -0.00002 2.10033 A53 2.07639 0.00000 0.00002 0.00001 0.00003 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00001 -0.00001 0.00000 2.09610 A57 2.09186 0.00000 -0.00002 0.00001 -0.00001 2.09185 A58 2.09277 0.00000 0.00001 0.00000 0.00000 2.09277 A59 2.09855 0.00000 0.00001 0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09581 0.00000 0.00001 0.00000 0.00000 2.09581 A62 2.09955 0.00000 0.00000 0.00000 0.00001 2.09956 A63 2.10636 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 0.00000 -0.00001 -0.00001 2.08530 A65 2.09150 0.00000 0.00001 0.00001 0.00001 2.09151 A66 2.09930 0.00000 0.00000 -0.00001 -0.00001 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 -0.00001 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00001 2.07605 A74 2.13831 0.00000 -0.00001 0.00000 -0.00001 2.13831 A75 2.06194 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10267 0.00000 -0.00001 0.00000 -0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 -0.00001 0.00000 -0.00001 2.08166 A79 2.11824 0.00000 0.00000 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 A85 3.14190 -0.00001 -0.00002 -0.00007 -0.00008 3.14181 D1 0.00024 0.00000 0.00003 0.00001 0.00004 0.00028 D2 3.12760 0.00000 -0.00002 0.00000 -0.00002 3.12758 D3 0.00809 0.00000 -0.00002 -0.00002 -0.00003 0.00806 D4 -3.11315 0.00000 -0.00001 -0.00001 -0.00002 -3.11316 D5 1.26614 0.00000 -0.00007 0.00001 -0.00005 1.26609 D6 -0.84713 0.00000 -0.00010 0.00001 -0.00009 -0.84722 D7 -2.94824 0.00000 -0.00011 0.00001 -0.00010 -2.94835 D8 0.00507 0.00000 -0.00004 0.00000 -0.00004 0.00503 D9 3.08682 0.00000 -0.00003 -0.00002 -0.00006 3.08677 D10 -0.00604 0.00000 0.00003 0.00000 0.00004 -0.00601 D11 -3.13994 0.00000 0.00000 -0.00001 -0.00001 -3.13994 D12 -3.08148 0.00000 0.00002 0.00003 0.00006 -3.08142 D13 0.06781 0.00000 -0.00001 0.00002 0.00001 0.06783 D14 -1.58153 0.00000 0.00005 -0.00009 -0.00004 -1.58157 D15 2.56005 0.00000 0.00008 -0.00010 -0.00002 2.56002 D16 0.51643 0.00000 0.00007 -0.00011 -0.00003 0.51640 D17 1.48728 0.00000 0.00006 -0.00012 -0.00007 1.48722 D18 -0.65433 0.00000 0.00009 -0.00013 -0.00004 -0.65437 D19 -2.69794 0.00000 0.00008 -0.00014 -0.00006 -2.69800 D20 -0.00264 0.00000 0.00004 -0.00001 0.00003 -0.00261 D21 3.13198 0.00000 -0.00001 0.00002 0.00001 3.13199 D22 -0.00081 0.00000 -0.00002 0.00001 -0.00001 -0.00082 D23 -3.13530 0.00000 0.00003 -0.00002 0.00001 -3.13529 D24 0.00407 0.00000 -0.00001 -0.00001 -0.00002 0.00405 D25 3.13760 0.00000 0.00002 0.00001 0.00003 3.13763 D26 -0.00852 0.00000 -0.00003 0.00000 -0.00003 -0.00855 D27 -3.13583 0.00000 0.00002 0.00001 0.00003 -3.13580 D28 0.01516 0.00000 0.00002 -0.00001 0.00001 0.01517 D29 -3.13632 0.00000 0.00005 0.00001 0.00006 -3.13626 D30 0.95378 0.00000 0.00006 -0.00006 0.00000 0.95378 D31 3.07580 0.00000 0.00009 -0.00006 0.00003 3.07583 D32 -1.09106 0.00000 0.00009 -0.00005 0.00004 -1.09102 D33 3.07772 0.00000 0.00002 -0.00006 -0.00004 3.07768 D34 -1.08344 0.00000 0.00004 -0.00006 -0.00002 -1.08345 D35 1.03288 0.00000 0.00005 -0.00005 -0.00001 1.03288 D36 -1.11035 0.00000 0.00002 -0.00004 -0.00002 -1.11037 D37 1.01167 0.00000 0.00005 -0.00004 0.00000 1.01168 D38 3.12799 0.00000 0.00005 -0.00004 0.00001 3.12800 D39 -1.04271 0.00000 -0.00002 -0.00002 -0.00004 -1.04274 D40 1.08910 0.00000 -0.00001 -0.00002 -0.00004 1.08906 D41 -3.13096 0.00000 -0.00001 -0.00002 -0.00003 -3.13099 D42 3.12808 0.00000 -0.00004 -0.00001 -0.00006 3.12802 D43 -1.02330 0.00000 -0.00004 -0.00002 -0.00006 -1.02336 D44 1.03983 0.00000 -0.00004 -0.00001 -0.00005 1.03978 D45 1.02347 0.00000 -0.00002 -0.00001 -0.00004 1.02344 D46 -3.12791 0.00000 -0.00001 -0.00002 -0.00004 -3.12795 D47 -1.06478 0.00000 -0.00001 -0.00002 -0.00003 -1.06481 D48 -0.02856 0.00000 0.00000 -0.00004 -0.00004 -0.02860 D49 -3.13842 0.00000 0.00000 0.00001 0.00001 -3.13841 D50 2.04366 0.00000 -0.00002 -0.00005 -0.00007 2.04360 D51 -1.06619 0.00000 -0.00002 0.00000 -0.00002 -1.06621 D52 -2.13088 0.00000 0.00000 -0.00005 -0.00005 -2.13093 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00729 0.00000 -0.00001 -0.00007 -0.00007 1.00722 D55 3.10369 0.00000 0.00000 -0.00006 -0.00006 3.10363 D56 -1.08906 0.00000 -0.00001 -0.00007 -0.00008 -1.08914 D57 -1.13130 0.00000 0.00000 -0.00007 -0.00007 -1.13137 D58 0.96510 0.00000 0.00000 -0.00007 -0.00006 0.96504 D59 3.05553 0.00000 -0.00001 -0.00007 -0.00008 3.05545 D60 3.08528 0.00000 -0.00001 -0.00007 -0.00009 3.08519 D61 -1.10151 0.00000 -0.00001 -0.00006 -0.00007 -1.10158 D62 0.98892 0.00000 -0.00002 -0.00007 -0.00009 0.98883 D63 2.36940 0.00000 0.00021 0.00008 0.00028 2.36968 D64 -0.78778 0.00000 0.00016 0.00006 0.00022 -0.78756 D65 -1.76479 0.00000 0.00020 0.00008 0.00028 -1.76450 D66 1.36122 0.00000 0.00015 0.00007 0.00022 1.36144 D67 0.30936 0.00000 0.00021 0.00008 0.00029 0.30965 D68 -2.84782 0.00000 0.00016 0.00007 0.00023 -2.84759 D69 -0.01468 0.00000 0.00000 0.00002 0.00002 -0.01466 D70 3.13764 0.00000 -0.00003 0.00000 -0.00003 3.13761 D71 3.10450 0.00000 -0.00001 0.00001 0.00000 3.10451 D72 -0.02636 0.00000 -0.00004 -0.00001 -0.00005 -0.02641 D73 2.83208 0.00000 -0.00023 0.00004 -0.00019 2.83189 D74 -0.30732 0.00000 -0.00018 0.00005 -0.00014 -0.30746 D75 -0.32074 0.00000 -0.00019 0.00006 -0.00013 -0.32087 D76 2.82305 0.00000 -0.00015 0.00007 -0.00008 2.82297 D77 3.13265 0.00000 0.00001 0.00003 0.00003 3.13268 D78 -0.02745 0.00000 0.00003 0.00003 0.00007 -0.02738 D79 -0.01113 0.00000 -0.00004 0.00002 -0.00002 -0.01115 D80 3.11196 0.00000 -0.00001 0.00002 0.00001 3.11197 D81 -3.13624 0.00000 -0.00005 -0.00004 -0.00009 -3.13633 D82 -0.00129 0.00000 -0.00001 -0.00001 -0.00002 -0.00131 D83 0.00751 0.00000 0.00000 -0.00003 -0.00003 0.00747 D84 -3.14073 0.00000 0.00004 0.00000 0.00003 -3.14069 D85 0.00723 0.00000 0.00004 0.00001 0.00006 0.00728 D86 3.13919 0.00000 0.00003 0.00001 0.00004 3.13923 D87 -3.11611 0.00000 0.00002 0.00001 0.00002 -3.11609 D88 0.01585 0.00000 0.00001 0.00000 0.00001 0.01586 D89 3.13790 0.00000 0.00002 -0.00003 -0.00001 3.13789 D90 0.00038 0.00000 -0.00001 -0.00003 -0.00004 0.00034 D91 0.00592 0.00000 0.00003 -0.00002 0.00001 0.00593 D92 -3.13160 0.00000 0.00000 -0.00002 -0.00002 -3.13162 D93 -3.14146 0.00000 -0.00006 0.00002 -0.00005 -3.14151 D94 0.00332 0.00000 -0.00003 0.00000 -0.00003 0.00329 D95 -0.00394 0.00000 -0.00003 0.00001 -0.00002 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00006 0.00000 0.00004 0.00002 0.00005 -0.00001 D98 -3.13499 0.00000 0.00000 -0.00001 -0.00002 -3.13501 D99 3.13833 0.00000 0.00001 0.00003 0.00004 3.13837 D100 0.00340 0.00000 -0.00003 0.00000 -0.00003 0.00337 D101 -3.10976 0.00000 0.00000 0.00003 0.00004 -3.10972 D102 0.02729 0.00000 0.00001 0.00002 0.00003 0.02732 D103 0.00180 0.00000 0.00000 -0.00001 -0.00001 0.00179 D104 3.13885 0.00000 0.00001 -0.00003 -0.00002 3.13883 D105 -0.02202 0.00000 -0.00001 -0.00002 -0.00002 -0.02204 D106 3.10885 0.00000 -0.00001 -0.00003 -0.00003 3.10882 D107 -3.13282 0.00000 -0.00001 0.00003 0.00003 -3.13280 D108 -0.00195 0.00000 -0.00001 0.00002 0.00002 -0.00194 D109 3.13914 0.00000 -0.00002 -0.00001 -0.00002 3.13912 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.00213 0.00000 -0.00003 0.00001 -0.00002 0.00211 D112 -3.13749 0.00000 0.00000 0.00002 0.00001 -3.13748 D113 -3.14042 0.00000 0.00001 0.00001 0.00003 -3.14039 D114 0.00067 0.00000 0.00002 -0.00001 0.00002 0.00069 D115 -0.00080 0.00000 -0.00001 0.00001 -0.00001 -0.00081 D116 3.14029 0.00000 0.00000 -0.00001 -0.00002 3.14027 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14117 0.00000 0.00000 -0.00002 -0.00002 3.14115 D119 -3.14040 0.00000 0.00000 0.00002 0.00002 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13174 D122 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00069 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001415 0.000006 NO RMS Displacement 0.000258 0.000004 NO Predicted change in Energy=-3.889897D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927906 6.677683 2 9 0 -2.006174 10.812520 2.835528 3 9 0 2.413178 9.468315 0.000846 4 8 0 1.073035 8.393384 4.472321 5 7 0 1.116857 11.170573 5.083984 6 7 0 2.152641 10.907536 5.912768 7 7 0 2.697524 12.553319 4.461007 8 7 0 -0.511491 7.358089 6.486376 9 7 0 3.790000 4.281176 11.977999 10 6 0 3.071304 11.761268 5.500726 11 6 0 1.461828 12.147088 4.227216 12 6 0 -0.104899 10.396306 5.145681 13 6 0 -0.064354 9.169076 4.193960 14 6 0 -1.365207 8.319706 4.372522 15 6 0 -1.374013 7.104566 3.433813 16 6 0 -1.499540 7.859475 5.800687 17 6 0 -2.209284 7.235597 8.040798 18 6 0 -0.891016 7.006886 7.765464 19 6 0 2.997877 4.743528 11.268003 20 6 0 0.109590 6.428524 8.681391 21 6 0 -0.108396 6.397961 10.064251 22 6 0 0.832852 5.842994 10.916282 23 6 0 2.017453 5.315491 10.389356 24 6 0 2.251134 5.348200 9.010229 25 6 0 1.300405 5.901996 8.167178 26 6 0 0.063032 9.652205 2.751845 27 6 0 1.188626 9.324929 1.997861 28 6 0 1.314196 9.798909 0.702245 29 6 0 0.354156 10.599536 0.106114 30 6 0 -0.774453 10.932167 0.846920 31 6 0 -0.898436 10.457620 2.141437 32 1 0 4.042944 11.818910 5.970652 33 1 0 0.791046 12.526724 3.470016 34 1 0 0.903508 7.945440 5.320818 35 1 0 -2.219668 8.957448 4.136191 36 1 0 -2.757827 7.022015 8.946014 37 1 0 -1.011510 6.825072 10.485983 38 1 0 0.658282 5.824817 11.985834 39 1 0 3.169725 4.939578 8.604970 40 1 0 1.475113 5.923583 7.098004 41 1 0 1.961690 8.704691 2.431002 42 1 0 0.486816 10.952863 -0.909169 43 1 0 -1.557577 11.555496 0.432319 44 1 0 -0.946571 11.044984 4.901398 45 1 0 -0.209755 10.061709 6.178065 46 1 0 -0.495094 6.482280 3.614969 47 1 0 -2.270838 6.503533 3.600147 48 1 0 -1.365177 7.427019 2.390255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648878 4.244154 4.790152 0.000000 5 N 5.472186 3.864851 5.515109 2.844087 0.000000 6 N 5.994983 5.174377 6.090161 3.092151 1.352376 7 N 7.660871 5.272318 5.430575 4.465887 2.190569 8 N 2.553164 5.243650 7.420839 2.763870 4.376443 9 N 9.348777 12.642739 13.124566 8.979273 10.106282 10 C 7.270102 5.812416 5.994952 4.048869 2.083856 11 C 6.606877 3.967985 5.093438 3.781737 1.344112 12 C 4.096406 3.020742 5.802690 2.419223 1.447751 13 C 4.035558 2.883906 4.879540 1.404577 2.488653 14 C 2.848971 2.997885 5.891269 2.441396 3.846332 15 C 3.717708 3.808740 5.631642 2.954251 5.045782 16 C 1.733179 4.215367 7.178850 2.944105 4.280487 17 C 1.717969 6.319056 9.539026 4.984788 5.940538 18 C 2.539573 6.326981 8.790087 4.077335 5.343985 19 C 8.191497 11.531688 12.231693 7.950331 9.115220 20 C 3.986025 7.607233 9.481494 4.743962 6.036800 21 C 4.704243 8.680111 10.819313 6.053691 7.005864 22 C 6.078561 9.902264 11.609786 6.934465 7.904395 23 C 6.760532 10.171883 11.194806 6.736219 7.952360 24 C 6.292494 9.279569 9.908107 5.590498 7.113509 25 C 4.975471 7.967007 8.980305 4.462138 6.107182 26 C 5.265367 2.373804 3.622844 2.358977 2.975712 27 C 6.429425 3.622341 2.346947 2.646524 3.596624 28 C 7.599838 4.074698 1.344996 4.030774 4.595655 29 C 7.843843 3.614723 2.351662 4.944457 5.068233 30 C 6.924223 2.342224 3.608282 4.796057 4.646139 31 C 5.600333 1.354548 4.065421 3.685213 3.637072 32 H 8.071110 6.887209 6.619669 4.774891 3.125461 33 H 6.764352 3.341483 4.901053 4.262468 2.133117 34 H 4.125934 4.781533 5.735883 0.974340 3.240847 35 H 2.849037 2.275653 6.230998 3.357535 4.114442 36 H 2.453818 7.229865 10.617896 6.047320 6.865783 37 H 4.432299 8.684386 11.342545 6.555079 7.252236 38 H 6.777207 10.756608 12.648901 7.951254 8.742021 39 H 7.114942 9.724599 9.752578 5.779591 7.445597 40 H 4.914983 7.361369 7.988413 3.627091 5.631654 41 H 6.571574 4.511156 2.587010 2.248022 3.719225 42 H 8.878010 4.500828 2.596706 5.987906 6.030110 43 H 7.363703 2.555126 4.506594 5.765474 5.379476 44 H 4.130230 2.333370 6.147293 3.360639 2.075294 45 H 3.542399 3.868254 6.737206 2.708952 2.046092 46 H 4.208212 4.652083 5.516914 2.616563 5.170734 47 H 3.467193 4.384297 6.609456 3.938745 5.954789 48 H 4.613283 3.474301 4.914482 3.348692 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474953 6.433530 0.000000 9 N 9.131080 11.230628 7.624181 0.000000 10 C 1.320067 1.359438 5.761589 9.920855 0.000000 11 C 2.203360 1.321600 5.650867 11.285725 2.088324 12 C 2.438497 3.602091 3.345675 9.962210 3.475262 13 C 3.300244 4.376344 2.955466 9.966889 4.273108 14 C 4.630819 5.868313 2.474251 10.036392 5.727113 15 C 5.748486 6.879059 3.182194 10.375050 6.761498 16 C 4.758326 6.437566 1.302996 8.884967 6.017190 17 C 6.085888 8.072783 2.305154 7.760255 7.403936 18 C 5.283125 7.386472 1.379655 6.861987 6.590384 19 C 8.209017 10.364277 6.481940 1.159880 9.083807 20 C 5.648087 7.875415 2.463316 5.387406 6.879429 21 C 6.533251 8.783960 3.726328 4.831221 7.726662 22 C 7.240620 9.496106 4.871020 3.508737 8.328558 23 C 7.164432 9.380510 5.079469 2.595288 8.158268 24 C 6.364761 8.532785 4.247538 3.509175 7.356408 25 C 5.555547 7.741300 2.868495 4.831925 6.676609 26 C 3.991711 4.275306 4.420381 11.307526 4.588485 27 C 4.331335 4.332016 5.187063 11.480842 4.663720 28 C 5.392736 4.860933 6.538112 12.795218 5.473911 29 C 6.086595 5.317305 7.208611 13.880502 6.150964 30 C 5.850753 5.267294 6.681815 13.746666 6.093863 31 C 4.871800 4.764797 5.351198 12.525488 5.361265 32 H 2.099332 2.151404 6.395918 9.642076 1.080850 33 H 3.231524 2.148820 6.124526 12.221643 3.147901 34 H 3.268754 5.018995 1.925027 8.128759 4.392294 35 H 5.106481 6.100374 3.316502 10.930579 6.141477 36 H 6.957769 8.970588 3.347953 7.718754 8.264943 37 H 6.898744 9.103300 4.065831 5.634893 8.117154 38 H 8.059112 10.298265 5.827807 3.491496 9.117059 39 H 6.625627 8.681270 4.887636 3.492214 7.495430 40 H 5.167554 7.238884 2.525567 5.645401 6.259208 41 H 4.124522 4.412970 4.937208 10.679670 4.471813 42 H 7.022524 6.023909 8.283303 14.882927 6.958437 43 H 6.649880 5.944062 7.440708 14.656570 6.867142 44 H 3.262955 3.968431 4.036663 10.874855 4.124994 45 H 2.523237 4.196270 2.737821 9.113278 3.756679 46 H 5.645642 6.911303 3.002047 9.651277 6.644019 47 H 6.656623 7.875634 3.486529 10.576437 7.732688 48 H 6.074302 6.860940 4.184703 11.331240 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760472 2.549200 1.563820 0.000000 15 C 5.839393 3.921313 2.560319 1.535519 0.000000 16 C 5.443265 2.968092 2.521187 1.506490 2.487516 17 C 7.221025 4.774957 4.810117 3.917143 4.683926 18 C 6.669089 4.355389 4.256063 3.668843 4.359590 19 C 10.331739 8.891791 8.888466 8.909164 9.276985 20 C 7.373615 5.318886 5.260981 4.931324 5.495015 21 C 8.342004 6.338699 6.491636 6.137463 6.787030 22 C 9.213078 7.410254 7.553635 7.333918 7.902478 23 C 9.216908 7.603629 7.587289 7.527947 7.942443 24 C 8.350155 6.780044 6.569401 6.589089 6.879166 25 C 7.385833 5.594921 5.321920 5.229744 5.568072 26 C 3.218352 2.512436 1.526216 2.538112 3.003439 27 C 3.606833 3.567887 2.533199 3.629263 3.682267 28 C 4.238062 4.702642 3.806463 4.778930 4.684807 29 C 4.539311 5.064511 4.351075 5.133816 5.125911 30 C 4.231240 4.383468 3.849079 4.427619 4.658542 31 C 3.574301 3.107884 2.562985 3.125107 3.624829 32 H 3.132001 4.461948 5.200784 6.636757 7.616037 33 H 1.080474 2.854689 3.539718 4.812790 5.838543 34 H 4.377388 2.655993 1.924538 2.487249 3.074892 35 H 4.871909 2.749841 2.166449 1.092094 2.154447 36 H 8.144870 5.732922 5.869130 4.953809 5.683847 37 H 8.579826 6.488026 6.780930 6.303447 7.067010 38 H 10.040565 8.262485 8.509969 8.263263 8.882852 39 H 8.604059 7.243323 6.914111 7.064311 7.216203 40 H 6.853730 5.129644 4.619161 4.608370 4.789419 41 H 3.914888 3.808127 2.725532 3.871170 3.833138 42 H 5.362768 6.109099 5.433931 6.185448 6.093732 43 H 4.885493 5.066535 4.698368 5.102210 5.371540 44 H 2.733046 1.090352 2.190390 2.807509 4.226512 45 H 3.308898 1.090306 2.180507 2.762179 4.198942 46 H 6.024487 4.220774 2.782021 2.169589 1.092042 47 H 6.795272 4.715256 3.510883 2.171454 1.092338 48 H 5.800469 4.242327 2.824934 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734819 6.613606 5.702110 0.000000 20 C 3.596579 2.537499 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503539 3.719556 1.400269 22 C 5.972902 4.411614 3.775450 2.453541 2.420886 23 C 6.316405 5.202675 4.266710 1.435408 2.792118 24 C 5.538521 4.939372 3.764809 2.453731 2.421042 25 C 4.155922 3.756645 2.486862 3.720024 1.399888 26 C 3.866645 6.243111 5.748416 10.258332 6.749356 27 C 4.882138 7.240731 6.554653 10.497531 7.363631 28 C 6.137803 8.534626 7.908692 11.833297 8.745133 29 C 6.585763 8.991469 8.551212 12.879047 9.539001 30 C 5.874265 8.214332 7.955354 12.693648 9.079828 31 C 4.527891 6.848519 6.598280 11.451040 7.747305 32 H 6.813600 8.023877 7.121860 8.900288 7.202475 33 H 5.697545 7.608551 7.193665 11.236407 8.050519 34 H 2.451999 4.194239 3.174507 7.071608 3.771577 35 H 2.120065 4.267415 4.329160 9.789925 5.699100 36 H 3.489658 1.079784 2.208825 6.611449 2.940125 37 H 4.822879 2.753565 2.729249 4.584710 2.161173 38 H 6.859452 5.077061 4.648564 2.675476 3.403655 39 H 6.179954 5.875690 4.633374 2.675764 3.404001 40 H 3.778791 4.023061 2.686562 4.593499 2.150984 41 H 4.904006 7.143183 6.283069 9.739460 6.904968 42 H 7.650936 10.059271 9.629040 13.897654 10.610881 43 H 6.517923 8.773551 8.655008 13.585549 9.854567 44 H 3.355885 5.095263 4.950979 9.787782 6.059334 45 H 2.579883 3.931259 3.509401 8.029908 4.423648 46 H 2.771811 4.805611 4.202210 8.590287 5.102662 47 H 2.697378 4.501009 4.416688 9.468526 5.611693 48 H 3.440365 5.716450 5.412412 10.249477 6.538373 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005671 9.042164 8.997689 7.904405 6.702311 27 C 8.678482 9.580640 9.337008 8.131211 7.056162 28 C 10.061678 10.963918 10.697463 9.471497 8.420887 29 C 10.818118 11.820049 11.680443 10.509915 9.377793 30 C 10.293777 11.396278 11.419276 10.342847 9.121065 31 C 8.937336 10.064295 10.147515 9.121747 7.867539 32 H 7.961021 8.394969 8.119237 7.370190 6.881578 33 H 9.047357 10.006041 10.068923 9.184608 8.136940 34 H 5.091051 5.977833 5.817868 4.708876 3.526323 35 H 6.793403 8.061472 8.385648 7.534652 6.162430 36 H 2.942683 4.262044 5.272452 5.281616 4.281387 37 H 1.084388 2.133380 3.385674 3.873480 3.402040 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083981 2.147619 40 H 3.395755 3.872756 3.390709 2.142400 1.083569 41 H 8.238492 9.025716 8.650155 7.391619 6.418419 42 H 11.896106 12.886884 12.719256 11.529073 10.418889 43 H 11.021543 12.176219 12.282552 11.252437 9.997908 44 H 6.996600 8.148980 8.469368 7.717587 6.493423 45 H 5.341887 6.429252 6.724731 6.024475 4.851841 46 H 6.461414 7.448576 7.318920 6.159280 4.927793 47 H 6.817033 7.974649 8.117526 7.145069 5.828670 48 H 7.844021 8.946150 8.937916 7.824528 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558329 5.490914 6.267582 7.034688 7.088460 33 H 3.051005 3.546378 3.921125 3.901380 3.445872 34 H 3.196727 3.609199 4.993518 5.877001 5.634878 35 H 2.758590 4.040292 4.998824 5.055942 4.099691 36 H 7.296771 8.315932 9.604803 10.031297 9.209690 37 H 8.304469 9.118009 10.486856 11.128940 10.480265 38 H 10.013480 10.596776 11.980944 12.806959 12.337470 39 H 8.131387 8.173735 9.460928 10.592124 10.566693 40 H 5.897939 6.136993 7.479958 8.485729 8.320006 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162174 1.083382 44 H 2.753127 3.993517 4.929164 4.988493 4.059698 45 H 3.461371 4.469051 5.690000 6.121752 5.431178 46 H 3.332404 3.678397 4.770485 5.475864 5.248012 47 H 4.010075 4.742941 5.666552 5.989666 5.425147 48 H 2.668704 3.205923 3.956549 4.270629 3.875164 31 32 33 34 35 31 C 0.000000 32 H 6.397909 0.000000 33 H 2.983398 4.162814 0.000000 34 H 4.434694 5.028132 4.942294 0.000000 35 H 2.824042 7.125553 4.716770 3.490233 0.000000 36 H 7.846208 8.838182 8.537146 5.234514 5.212476 37 H 9.101628 8.418678 9.218559 5.621517 6.806359 38 H 10.990833 9.141526 10.837543 6.998545 8.928206 39 H 9.422101 7.418042 9.465233 4.995659 8.072101 40 H 7.124520 6.528365 7.565164 2.751914 5.623884 41 H 3.367036 5.153552 4.130120 3.169739 4.522754 42 H 3.386796 7.792818 4.663352 6.930437 6.063200 43 H 2.135622 7.880886 3.960672 6.556437 4.572405 44 H 2.822179 5.161155 2.695129 3.633989 2.562054 45 H 4.114049 4.606107 3.796239 2.540240 3.070568 46 H 4.258793 7.390714 6.181462 2.647045 3.061419 47 H 4.432395 8.586988 6.758024 3.887965 2.512302 48 H 3.076410 7.832989 5.641114 3.742177 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726901 2.457290 0.000000 39 H 6.291957 4.957421 4.303631 0.000000 40 H 4.747575 4.298183 4.956597 2.472028 0.000000 41 H 8.218918 8.789517 10.064163 7.331665 5.454560 42 H 11.095220 12.212007 13.878306 11.570498 9.507113 43 H 9.719879 11.124355 13.085658 11.528659 9.238344 44 H 5.985302 6.999962 8.945107 8.242349 6.076049 45 H 4.836729 5.447640 7.241196 6.599013 4.561705 46 H 5.816469 6.898915 8.475489 6.380512 4.040468 47 H 5.392984 7.007426 8.908431 7.556053 5.157857 48 H 6.714274 8.125776 9.936628 8.085504 5.700041 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985463 4.539452 0.000000 45 H 4.538409 7.176925 6.087826 1.771893 0.000000 46 H 3.518050 6.435689 6.082406 4.762037 4.411711 47 H 4.911852 6.909061 6.005515 4.906293 4.853281 48 H 3.564008 5.171813 4.573276 4.423883 4.756480 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665043667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240476386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000483 -0.000102 0.000076 Rot= 1.000000 0.000002 0.000005 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3642 3287. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3651 3559. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000152 0.000001813 0.000001638 2 9 0.000000365 0.000001968 0.000001373 3 9 -0.000001901 -0.000000390 -0.000000470 4 8 -0.000000999 -0.000000378 -0.000000188 5 7 0.000001587 -0.000000869 0.000000762 6 7 0.000001542 -0.000001274 -0.000000842 7 7 0.000003076 -0.000001574 -0.000000288 8 7 -0.000000169 0.000000021 -0.000000006 9 7 -0.000000591 -0.000002945 -0.000002458 10 6 0.000001841 -0.000001442 -0.000000827 11 6 0.000001925 -0.000000445 0.000000447 12 6 0.000001738 0.000000501 0.000000302 13 6 -0.000000273 -0.000000003 0.000000336 14 6 -0.000000500 0.000000627 0.000000729 15 6 -0.000001448 0.000001656 0.000000655 16 6 0.000000449 0.000001487 0.000001230 17 6 0.000000204 0.000001509 0.000000646 18 6 -0.000000591 0.000000770 -0.000000387 19 6 0.000000228 -0.000002311 -0.000001150 20 6 0.000000203 -0.000000234 -0.000000800 21 6 0.000000668 -0.000000769 0.000000672 22 6 0.000000299 -0.000000852 -0.000000736 23 6 0.000000150 -0.000002018 -0.000001257 24 6 -0.000000776 -0.000001689 -0.000001125 25 6 -0.000000138 -0.000000941 -0.000000785 26 6 -0.000000340 0.000000703 0.000000550 27 6 -0.000000659 -0.000000265 -0.000000164 28 6 -0.000000920 -0.000000260 -0.000000643 29 6 -0.000000929 0.000000985 0.000000372 30 6 -0.000000108 0.000001309 0.000000578 31 6 -0.000000316 0.000000934 0.000000784 32 1 0.000002098 -0.000002326 -0.000001170 33 1 0.000001435 0.000000086 -0.000000024 34 1 -0.000000337 -0.000000077 -0.000000773 35 1 -0.000000792 0.000001984 0.000000980 36 1 0.000000382 0.000001580 0.000000881 37 1 0.000000834 0.000000285 0.000000555 38 1 0.000000861 -0.000001072 -0.000000432 39 1 -0.000001019 -0.000002294 -0.000001708 40 1 -0.000000994 -0.000001022 -0.000000721 41 1 -0.000001091 -0.000000670 -0.000000545 42 1 -0.000001067 0.000000663 0.000000329 43 1 -0.000000068 0.000001802 0.000001121 44 1 0.000001175 0.000000901 0.000000708 45 1 0.000001287 0.000000252 0.000000591 46 1 -0.000002179 0.000000918 0.000000174 47 1 -0.000002092 0.000001901 0.000000768 48 1 -0.000001900 0.000001465 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000001125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000791 RMS 0.000000175 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= -3.49D-09 DEPred=-3.89D-09 R= 8.98D-01 Trust test= 8.98D-01 RLast= 8.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00184 0.00198 0.00326 0.00479 0.00614 Eigenvalues --- 0.00724 0.00884 0.01125 0.01444 0.01578 Eigenvalues --- 0.01623 0.01737 0.01762 0.01917 0.01972 Eigenvalues --- 0.02005 0.02101 0.02108 0.02134 0.02182 Eigenvalues --- 0.02203 0.02214 0.02264 0.02303 0.02383 Eigenvalues --- 0.02391 0.02469 0.02710 0.02720 0.02826 Eigenvalues --- 0.02999 0.03041 0.03913 0.04276 0.04427 Eigenvalues --- 0.04675 0.05001 0.05161 0.05396 0.05451 Eigenvalues --- 0.05466 0.05757 0.06262 0.06317 0.07135 Eigenvalues --- 0.08173 0.08435 0.08956 0.09010 0.11270 Eigenvalues --- 0.12324 0.12554 0.13437 0.13695 0.14227 Eigenvalues --- 0.14633 0.14665 0.15262 0.15605 0.15701 Eigenvalues --- 0.15742 0.15897 0.16021 0.16327 0.17167 Eigenvalues --- 0.17404 0.18359 0.19687 0.19855 0.20525 Eigenvalues --- 0.20947 0.21229 0.21771 0.22304 0.22511 Eigenvalues --- 0.22609 0.22738 0.23432 0.23536 0.23939 Eigenvalues --- 0.24528 0.24796 0.25331 0.26337 0.27329 Eigenvalues --- 0.27759 0.28379 0.30049 0.30554 0.30893 Eigenvalues --- 0.31887 0.32033 0.33105 0.33663 0.34109 Eigenvalues --- 0.34206 0.34565 0.34723 0.35091 0.35309 Eigenvalues --- 0.35345 0.35421 0.35532 0.35611 0.35728 Eigenvalues --- 0.35934 0.36093 0.36206 0.36538 0.37148 Eigenvalues --- 0.37286 0.37852 0.38113 0.38909 0.40348 Eigenvalues --- 0.41232 0.42444 0.43222 0.43811 0.43962 Eigenvalues --- 0.44990 0.46074 0.46287 0.47687 0.47920 Eigenvalues --- 0.48322 0.49048 0.49480 0.50278 0.51538 Eigenvalues --- 0.52184 0.53224 0.53620 0.56497 0.59456 Eigenvalues --- 0.61169 0.65066 1.30505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-1.49456233D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96443 0.02449 0.00152 0.00424 0.00531 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.344753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927923 6.677689 2 9 0 -2.006179 10.812516 2.835524 3 9 0 2.413182 9.468322 0.000850 4 8 0 1.073032 8.393386 4.472319 5 7 0 1.116857 11.170572 5.083988 6 7 0 2.152637 10.907533 5.912776 7 7 0 2.697531 12.553311 4.461016 8 7 0 -0.511494 7.358085 6.486373 9 7 0 3.790003 4.281175 11.977990 10 6 0 3.071303 11.761263 5.500738 11 6 0 1.461835 12.147085 4.227220 12 6 0 -0.104901 10.396308 5.145679 13 6 0 -0.064357 9.169077 4.193959 14 6 0 -1.365209 8.319706 4.372521 15 6 0 -1.374007 7.104563 3.433817 16 6 0 -1.499541 7.859479 5.800687 17 6 0 -2.209282 7.235614 8.040802 18 6 0 -0.891018 7.006890 7.765463 19 6 0 2.997879 4.743529 11.267997 20 6 0 0.109589 6.428525 8.681389 21 6 0 -0.108398 6.397954 10.064249 22 6 0 0.832852 5.842988 10.916277 23 6 0 2.017454 5.315490 10.389350 24 6 0 2.251135 5.348203 9.010223 25 6 0 1.300406 5.902002 8.167174 26 6 0 0.063030 9.652205 2.751845 27 6 0 1.188626 9.324932 1.997863 28 6 0 1.314195 9.798910 0.702245 29 6 0 0.354153 10.599532 0.106112 30 6 0 -0.774459 10.932159 0.846915 31 6 0 -0.898442 10.457616 2.141433 32 1 0 4.042940 11.818904 5.970669 33 1 0 0.791057 12.526721 3.470015 34 1 0 0.903506 7.945442 5.320815 35 1 0 -2.219673 8.957444 4.136187 36 1 0 -2.757824 7.022041 8.946021 37 1 0 -1.011513 6.825061 10.485985 38 1 0 0.658282 5.824808 11.985830 39 1 0 3.169727 4.939585 8.604962 40 1 0 1.475114 5.923592 7.098000 41 1 0 1.961692 8.704699 2.431007 42 1 0 0.486813 10.952856 -0.909172 43 1 0 -1.557585 11.555483 0.432311 44 1 0 -0.946571 11.044988 4.901392 45 1 0 -0.209763 10.061712 6.178064 46 1 0 -0.495090 6.482278 3.614986 47 1 0 -2.270834 6.503531 3.600146 48 1 0 -1.365160 7.427010 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904763 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648876 4.244153 4.790149 0.000000 5 N 5.472174 3.864861 5.515107 2.844085 0.000000 6 N 5.994967 5.174385 6.090163 3.092150 1.352375 7 N 7.660860 5.272332 5.430570 4.465882 2.190570 8 N 2.553165 5.243651 7.420838 2.763871 4.376444 9 N 9.348777 12.642738 13.124558 8.979270 10.106273 10 C 7.270087 5.812427 5.994954 4.048867 2.083856 11 C 6.606868 3.967998 5.093431 3.781731 1.344112 12 C 4.096397 3.020745 5.802686 2.419222 1.447751 13 C 4.035554 2.883905 4.879540 1.404577 2.488654 14 C 2.848972 2.997884 5.891271 2.441395 3.846333 15 C 3.717716 3.808742 5.631645 2.954244 5.045780 16 C 1.733180 4.215365 7.178850 2.944104 4.280483 17 C 1.717968 6.319050 9.539025 4.984786 5.940526 18 C 2.539572 6.326979 8.790086 4.077335 5.343979 19 C 8.191498 11.531687 12.231686 7.950329 9.115212 20 C 3.986025 7.607232 9.481491 4.743961 6.036795 21 C 4.704243 8.680115 10.819313 6.053693 7.005864 22 C 6.078561 9.902266 11.609783 6.934465 7.904391 23 C 6.760533 10.171883 11.194800 6.736217 7.952353 24 C 6.292495 9.279566 9.908100 5.590495 7.113500 25 C 4.975473 7.967003 8.980299 4.462134 6.107172 26 C 5.265364 2.373805 3.622844 2.358975 2.975716 27 C 6.429424 3.622342 2.346947 2.646521 3.596624 28 C 7.599836 4.074698 1.344996 4.030771 4.595658 29 C 7.843840 3.614723 2.351661 4.944455 5.068240 30 C 6.924218 2.342225 3.608281 4.796055 4.646150 31 C 5.600328 1.354548 4.065421 3.685211 3.637082 32 H 8.071093 6.887220 6.619675 4.774890 3.125460 33 H 6.764346 3.341498 4.901041 4.262461 2.133118 34 H 4.125933 4.781532 5.735880 0.974340 3.240844 35 H 2.849037 2.275653 6.230999 3.357537 4.114450 36 H 2.453815 7.229858 10.617894 6.047318 6.865767 37 H 4.432300 8.684394 11.342549 6.555085 7.252240 38 H 6.777207 10.756611 12.648899 7.951255 8.742020 39 H 7.114943 9.724595 9.752568 5.779586 7.445585 40 H 4.914986 7.361365 7.988406 3.627086 5.631642 41 H 6.571574 4.511156 2.587011 2.248019 3.719219 42 H 8.878007 4.500828 2.596705 5.987903 6.030118 43 H 7.363698 2.555127 4.506593 5.765473 5.379489 44 H 4.130224 2.333371 6.147286 3.360638 2.075294 45 H 3.542384 3.868254 6.737204 2.708955 2.046092 46 H 4.208212 4.652088 5.516928 2.616556 5.170730 47 H 3.467208 4.384295 6.609457 3.938741 5.954789 48 H 4.613295 3.474309 4.914478 3.348679 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474950 6.433529 0.000000 9 N 9.131068 11.230612 7.624179 0.000000 10 C 1.320067 1.359437 5.761586 9.920838 0.000000 11 C 2.203360 1.321600 5.650868 11.285714 2.088323 12 C 2.438497 3.602091 3.345680 9.962209 3.475261 13 C 3.300245 4.376344 2.955467 9.966886 4.273109 14 C 4.630818 5.868314 2.474250 10.036389 5.727113 15 C 5.748481 6.879057 3.182185 10.375037 6.761494 16 C 4.758319 6.437562 1.302996 8.884965 6.017184 17 C 6.085870 8.072769 2.305154 7.760257 7.403918 18 C 5.283114 7.386464 1.379655 6.861987 6.590373 19 C 8.209005 10.364261 6.481939 1.159880 9.083791 20 C 5.648077 7.875405 2.463315 5.387406 6.879417 21 C 6.533246 8.783956 3.726330 4.831220 7.726655 22 C 7.240612 9.496098 4.871020 3.508737 8.328547 23 C 7.164421 9.380496 5.079468 2.595287 8.158254 24 C 6.364749 8.532769 4.247536 3.509174 7.356391 25 C 5.555533 7.741285 2.868493 4.831924 6.676593 26 C 3.991715 4.275311 4.420381 11.307522 4.588491 27 C 4.331338 4.332014 5.187063 11.480835 4.663723 28 C 5.392741 4.860936 6.538111 12.795211 5.473919 29 C 6.086605 5.317317 7.208610 13.880496 6.150977 30 C 5.850764 5.267312 6.681814 13.746662 6.093880 31 C 4.871810 4.764811 5.351198 12.525485 5.361278 32 H 2.099332 2.151403 6.395914 9.642055 1.080850 33 H 3.231524 2.148821 6.124528 12.221634 3.147901 34 H 3.268750 5.018988 1.925029 8.128757 4.392289 35 H 5.106487 6.100383 3.316504 10.930579 6.141484 36 H 6.957747 8.970570 3.347953 7.718758 8.264921 37 H 6.898743 9.103302 4.065836 5.634891 8.117152 38 H 8.059105 10.298259 5.827808 3.491495 9.117049 39 H 6.625613 8.681250 4.887632 3.492214 7.495411 40 H 5.167539 7.238866 2.525564 5.645400 6.259191 41 H 4.124519 4.412960 4.937207 10.679661 4.471809 42 H 7.022535 6.023923 8.283301 14.882921 6.958452 43 H 6.649894 5.944084 7.440708 14.656567 6.867161 44 H 3.262956 3.968432 4.036670 10.874858 4.124994 45 H 2.523236 4.196270 2.737827 9.113280 3.756678 46 H 5.645633 6.911299 3.002028 9.651254 6.644013 47 H 6.656619 7.875633 3.486524 10.576430 7.732685 48 H 6.074296 6.860938 4.184694 11.331222 6.938519 11 12 13 14 15 11 C 0.000000 12 C 2.522587 0.000000 13 C 3.346475 1.553548 0.000000 14 C 4.760475 2.549201 1.563820 0.000000 15 C 5.839393 3.921312 2.560316 1.535518 0.000000 16 C 5.443262 2.968090 2.521186 1.506490 2.487515 17 C 7.221015 4.774950 4.810113 3.917142 4.683927 18 C 6.669084 4.355387 4.256062 3.668841 4.359584 19 C 10.331728 8.891790 8.888463 8.909162 9.276974 20 C 7.373609 5.318886 5.260980 4.931322 5.495006 21 C 8.342004 6.338704 6.491638 6.137464 6.787023 22 C 9.213074 7.410257 7.553636 7.333918 7.902468 23 C 9.216900 7.603630 7.587288 7.527944 7.942432 24 C 8.350144 6.780042 6.569397 6.589086 6.879153 25 C 7.385821 5.594918 5.321916 5.229740 5.568061 26 C 3.218355 2.512436 1.526216 2.538112 3.003439 27 C 3.606830 3.567885 2.533198 3.629264 3.682267 28 C 4.238062 4.702640 3.806463 4.778931 4.684808 29 C 4.539318 5.064511 4.351074 5.133816 5.125911 30 C 4.231255 4.383471 3.849078 4.427618 4.658542 31 C 3.574313 3.107886 2.562984 3.125105 3.624829 32 H 3.132000 4.461947 5.200785 6.636757 7.616032 33 H 1.080474 2.854689 3.539717 4.812793 5.838546 34 H 4.377383 2.655993 1.924538 2.487248 3.074882 35 H 4.871919 2.749848 2.166452 1.092095 2.154447 36 H 8.144856 5.732912 5.869125 4.953807 5.683850 37 H 8.579832 6.488036 6.780937 6.303451 7.067007 38 H 10.040564 8.262489 8.509971 8.263263 8.882843 39 H 8.604044 7.243318 6.914106 7.064306 7.216189 40 H 6.853716 5.129639 4.619156 4.608366 4.789407 41 H 3.914877 3.808122 2.725531 3.871171 3.833138 42 H 5.362776 6.109099 5.433930 6.185446 6.093732 43 H 4.885512 5.066539 4.698368 5.102208 5.371540 44 H 2.733046 1.090353 2.190389 2.807512 4.226515 45 H 3.308898 1.090307 2.180507 2.762178 4.198939 46 H 6.024485 4.220770 2.782020 2.169587 1.092042 47 H 6.795273 4.715257 3.510882 2.171454 1.092338 48 H 5.800469 4.242326 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411615 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538519 4.939374 3.764810 2.453732 2.421042 25 C 4.155920 3.756648 2.486863 3.720024 1.399889 26 C 3.866644 6.243107 5.748414 10.258328 6.749354 27 C 4.882138 7.240728 6.554651 10.497525 7.363628 28 C 6.137802 8.534624 7.908690 11.833291 8.745130 29 C 6.585762 8.991466 8.551209 12.879042 9.538998 30 C 5.874263 8.214327 7.955352 12.693645 9.079826 31 C 4.527888 6.848514 6.598278 11.451038 7.747303 32 H 6.813592 8.023857 7.121847 8.900268 7.202461 33 H 5.697545 7.608544 7.193662 11.236399 8.050516 34 H 2.451999 4.194238 3.174508 7.071607 3.771578 35 H 2.120066 4.267415 4.329160 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611453 2.940128 37 H 4.822883 2.753565 2.729252 4.584708 2.161175 38 H 6.859452 5.077061 4.648564 2.675475 3.403656 39 H 6.179951 5.875693 4.633375 2.675765 3.404002 40 H 3.778790 4.023066 2.686564 4.593499 2.150985 41 H 4.904006 7.143181 6.283067 9.739453 6.904964 42 H 7.650934 10.059267 9.629037 13.897649 10.610877 43 H 6.517920 8.773547 8.655006 13.585546 9.854565 44 H 3.355886 5.095259 4.950982 9.787785 6.059338 45 H 2.579878 3.931247 3.509399 8.029911 4.423649 46 H 2.771804 4.805603 4.202194 8.590265 5.102642 47 H 2.697382 4.501018 4.416688 9.468521 5.611690 48 H 3.440366 5.716453 5.412407 10.249460 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005673 9.042164 8.997686 7.904400 6.702307 27 C 8.678482 9.580638 9.337003 8.131205 7.056156 28 C 10.061679 10.963916 10.697458 9.471491 8.420881 29 C 10.818119 11.820048 11.680439 10.509909 9.377787 30 C 10.293779 11.396279 11.419273 10.342842 9.121060 31 C 8.937339 10.064296 10.147513 9.121743 7.867534 32 H 7.961011 8.394955 8.119219 7.370171 6.881559 33 H 9.047360 10.006040 10.068917 9.184598 8.136930 34 H 5.091054 5.977834 5.817867 4.708873 3.526320 35 H 6.793408 8.061474 8.385649 7.534651 6.162429 36 H 2.942683 4.262046 5.272456 5.281622 4.281392 37 H 1.084389 2.133378 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873301 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238491 9.025712 8.650148 7.391612 6.418413 42 H 11.896107 12.886883 12.719251 11.529066 10.418882 43 H 11.021546 12.176221 12.282550 11.252433 9.997903 44 H 6.996610 8.148987 8.469372 7.717588 6.493423 45 H 5.341894 6.429257 6.724734 6.024476 4.851841 46 H 6.461395 7.448555 7.318898 6.159258 4.927772 47 H 6.817031 7.974645 8.117521 7.145063 5.828665 48 H 7.844014 8.946139 8.937901 7.824511 6.542450 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558336 5.490919 6.267592 7.034703 7.088477 33 H 3.051005 3.546370 3.921119 3.901383 3.445885 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758592 4.040294 4.998824 5.055941 4.099689 36 H 7.296766 8.315929 9.604800 10.031293 9.209684 37 H 8.304475 9.118014 10.486861 11.128945 10.480272 38 H 10.013480 10.596774 11.980943 12.806959 12.337472 39 H 8.131381 8.173726 9.460918 10.592116 10.566686 40 H 5.897933 6.136986 7.479951 8.485722 8.320000 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753123 3.993511 4.929158 4.988489 4.059696 45 H 3.461371 4.469051 5.690000 6.121752 5.431179 46 H 3.332410 3.678406 4.770495 5.475874 5.248020 47 H 4.010073 4.742940 5.666550 5.989662 5.425142 48 H 2.668701 3.205917 3.956544 4.270627 3.875165 31 32 33 34 35 31 C 0.000000 32 H 6.397922 0.000000 33 H 2.983410 4.162813 0.000000 34 H 4.434692 5.028128 4.942289 0.000000 35 H 2.824041 7.125560 4.716781 3.490234 0.000000 36 H 7.846202 8.838156 8.537136 5.234513 5.212475 37 H 9.101636 8.418672 9.218569 5.621524 6.806367 38 H 10.990835 9.141513 10.837545 6.998547 8.928210 39 H 9.422095 7.418021 9.465220 4.995654 8.072098 40 H 7.124514 6.528347 7.565152 2.751909 5.623882 41 H 3.367036 5.153550 4.130106 3.169735 4.522757 42 H 3.386796 7.792836 4.663357 6.930433 6.063199 43 H 2.135623 7.880906 3.960691 6.556435 4.572403 44 H 2.822178 5.161155 2.695129 3.633990 2.562063 45 H 4.114049 4.606106 3.796240 2.540245 3.070571 46 H 4.258798 7.390706 6.181463 2.647031 3.061419 47 H 4.432391 8.586985 6.758027 3.887961 2.512299 48 H 3.076412 7.832983 5.641117 3.742163 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726901 2.457287 0.000000 39 H 6.291964 4.957422 4.303631 0.000000 40 H 4.747582 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789519 10.064159 7.331655 5.454553 42 H 11.095215 12.212013 13.878305 11.570489 9.507105 43 H 9.719873 11.124363 13.085661 11.528652 9.238338 44 H 5.985296 6.999977 8.945116 8.242347 6.076047 45 H 4.836714 5.447650 7.241203 6.599013 4.561703 46 H 5.816463 6.898899 8.475468 6.380489 4.040448 47 H 5.392995 7.007428 8.908428 7.556045 5.157853 48 H 6.714279 8.125774 9.936619 8.085483 5.700024 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476354 5.985459 4.539452 0.000000 45 H 4.538407 7.176926 6.087828 1.771894 0.000000 46 H 3.518059 6.435698 6.082412 4.762037 4.411704 47 H 4.911853 6.909056 6.005508 4.906296 4.853280 48 H 3.563999 5.171811 4.573278 4.423887 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4669413633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244846318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000016 0.000004 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3671 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000000037 0.000002023 0.000001155 2 9 0.000000308 0.000001815 0.000001259 3 9 -0.000001726 -0.000000648 -0.000000699 4 8 -0.000000840 -0.000000321 -0.000000293 5 7 0.000001564 -0.000000624 -0.000000089 6 7 0.000001497 -0.000000948 -0.000000455 7 7 0.000002275 -0.000001310 -0.000000385 8 7 -0.000000201 0.000000598 0.000000377 9 7 -0.000000099 -0.000003085 -0.000001890 10 6 0.000002403 -0.000001900 -0.000000734 11 6 0.000001704 -0.000000506 0.000000217 12 6 0.000001034 0.000000374 0.000000532 13 6 -0.000000007 0.000000399 0.000000177 14 6 -0.000000584 0.000001215 0.000000661 15 6 -0.000001622 0.000001246 0.000000532 16 6 -0.000000308 0.000001259 0.000000540 17 6 0.000000199 0.000001167 0.000000795 18 6 0.000000066 0.000000466 0.000000148 19 6 -0.000000229 -0.000002367 -0.000001954 20 6 -0.000000005 -0.000000340 -0.000000115 21 6 0.000000552 -0.000000224 -0.000000098 22 6 0.000000662 -0.000001164 -0.000000593 23 6 0.000000016 -0.000001838 -0.000000906 24 6 -0.000000510 -0.000001680 -0.000000990 25 6 -0.000000666 -0.000001063 -0.000000743 26 6 -0.000000415 0.000000533 0.000000284 27 6 -0.000001018 -0.000000071 -0.000000196 28 6 -0.000000910 0.000000014 -0.000000299 29 6 -0.000000864 0.000000679 0.000000340 30 6 -0.000000383 0.000001414 0.000000710 31 6 0.000000147 0.000001142 0.000000861 32 1 0.000002345 -0.000002457 -0.000001066 33 1 0.000001736 -0.000000094 0.000000317 34 1 -0.000000326 -0.000000374 -0.000000267 35 1 -0.000000219 0.000001816 0.000001120 36 1 0.000000424 0.000001438 0.000001065 37 1 0.000000896 0.000000226 0.000000268 38 1 0.000000913 -0.000001079 -0.000000533 39 1 -0.000001082 -0.000002239 -0.000001614 40 1 -0.000001046 -0.000000932 -0.000000829 41 1 -0.000001137 -0.000000658 -0.000000663 42 1 -0.000001012 0.000000765 0.000000227 43 1 -0.000000100 0.000001902 0.000001160 44 1 0.000001415 0.000000863 0.000000892 45 1 0.000001288 0.000000308 0.000000410 46 1 -0.000002144 0.000000804 0.000000023 47 1 -0.000002081 0.000001906 0.000000778 48 1 -0.000001946 0.000001552 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000346 RMS 0.000000074 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= -3.05D-11 DEPred=-2.34D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00006 0.00213 0.00307 0.00430 0.00520 Eigenvalues --- 0.00693 0.00781 0.01133 0.01251 0.01549 Eigenvalues --- 0.01619 0.01719 0.01802 0.01875 0.01965 Eigenvalues --- 0.02037 0.02073 0.02107 0.02114 0.02156 Eigenvalues --- 0.02194 0.02208 0.02252 0.02280 0.02341 Eigenvalues --- 0.02358 0.02405 0.02424 0.02647 0.02943 Eigenvalues --- 0.03027 0.03475 0.03533 0.03795 0.04364 Eigenvalues --- 0.04390 0.04901 0.04946 0.05370 0.05528 Eigenvalues --- 0.05600 0.05762 0.06154 0.06506 0.06831 Eigenvalues --- 0.08225 0.08605 0.08788 0.09184 0.11671 Eigenvalues --- 0.11767 0.12521 0.12831 0.13729 0.14210 Eigenvalues --- 0.14589 0.14692 0.15015 0.15377 0.15682 Eigenvalues --- 0.15694 0.15898 0.15981 0.16368 0.17093 Eigenvalues --- 0.17853 0.18278 0.19284 0.19599 0.20755 Eigenvalues --- 0.20907 0.21754 0.21889 0.22410 0.22554 Eigenvalues --- 0.22691 0.23005 0.23341 0.23774 0.23871 Eigenvalues --- 0.24619 0.24797 0.26337 0.26722 0.26962 Eigenvalues --- 0.28018 0.28274 0.29046 0.30613 0.31037 Eigenvalues --- 0.31826 0.32536 0.32814 0.33597 0.33935 Eigenvalues --- 0.34319 0.34594 0.34747 0.35028 0.35191 Eigenvalues --- 0.35346 0.35492 0.35507 0.35564 0.35751 Eigenvalues --- 0.35844 0.35927 0.36150 0.36417 0.36686 Eigenvalues --- 0.36851 0.37583 0.38360 0.39117 0.39661 Eigenvalues --- 0.40528 0.42237 0.43148 0.43347 0.43584 Eigenvalues --- 0.44876 0.45783 0.46607 0.47235 0.48023 Eigenvalues --- 0.48554 0.49228 0.49540 0.50742 0.51135 Eigenvalues --- 0.52093 0.53135 0.53749 0.56790 0.59347 Eigenvalues --- 0.62651 0.65976 1.30406 Eigenvalue 1 is 5.61D-05 Eigenvector: D13 D14 D16 A85 D15 1 0.28870 0.23873 0.21184 -0.19668 0.17870 D39 D40 D45 D46 D105 1 -0.17815 -0.16783 -0.16603 -0.15571 0.15361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-3.52981784D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71220 0.26873 -0.00823 0.02261 0.00469 Iteration 1 RMS(Cart)= 0.00009017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 -0.00001 -0.00001 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 -0.00001 2.64612 R34 2.64541 0.00000 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-0.00871 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.788045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992946 7.927915 6.677664 2 9 0 -2.006181 10.812527 2.835544 3 9 0 2.413200 9.468379 0.000877 4 8 0 1.073008 8.393298 4.472276 5 7 0 1.116883 11.170449 5.084020 6 7 0 2.152645 10.907430 5.912830 7 7 0 2.697566 12.553199 4.461084 8 7 0 -0.511547 7.358093 6.486353 9 7 0 3.790127 4.281424 11.977931 10 6 0 3.071327 11.761148 5.500806 11 6 0 1.461867 12.146976 4.227273 12 6 0 -0.104893 10.396217 5.145711 13 6 0 -0.064374 9.169016 4.193953 14 6 0 -1.365251 8.319668 4.372492 15 6 0 -1.374070 7.104507 3.433804 16 6 0 -1.499599 7.859465 5.800662 17 6 0 -2.209333 7.235600 8.040775 18 6 0 -0.891068 7.006873 7.765434 19 6 0 2.997978 4.743752 11.267949 20 6 0 0.109555 6.428531 8.681357 21 6 0 -0.108411 6.397985 10.064219 22 6 0 0.832876 5.843075 10.916240 23 6 0 2.017492 5.315614 10.389307 24 6 0 2.251146 5.348295 9.010176 25 6 0 1.300383 5.902034 8.167132 26 6 0 0.063020 9.652189 2.751852 27 6 0 1.188611 9.324912 1.997865 28 6 0 1.314207 9.798950 0.702271 29 6 0 0.354200 10.599633 0.106166 30 6 0 -0.774413 10.932254 0.846974 31 6 0 -0.898428 10.457653 2.141465 32 1 0 4.042960 11.818789 5.970748 33 1 0 0.791111 12.526598 3.470039 34 1 0 0.903482 7.945339 5.320764 35 1 0 -2.219698 8.957431 4.136151 36 1 0 -2.757869 7.022035 8.945999 37 1 0 -1.011531 6.825076 10.485964 38 1 0 0.658323 5.824924 11.985798 39 1 0 3.169753 4.939716 8.604907 40 1 0 1.475087 5.923624 7.097957 41 1 0 1.961658 8.704644 2.430990 42 1 0 0.486882 10.953005 -0.909098 43 1 0 -1.557513 11.555625 0.432389 44 1 0 -0.946550 11.044920 4.901433 45 1 0 -0.209756 10.061603 6.178090 46 1 0 -0.495190 6.482188 3.615026 47 1 0 -2.270927 6.503514 3.600110 48 1 0 -1.365163 7.426915 2.390230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904751 0.000000 3 F 8.728054 5.419687 0.000000 4 O 4.648903 4.244169 4.790127 0.000000 5 N 5.472150 3.864879 5.515054 2.844068 0.000000 6 N 5.994963 5.174411 6.090151 3.092195 1.352371 7 N 7.660836 5.272339 5.430509 4.465881 2.190571 8 N 2.553163 5.243611 7.420839 2.763868 4.376343 9 N 9.348786 12.642616 13.124415 8.979149 10.105984 10 C 7.270080 5.812451 5.994926 4.048897 2.083863 11 C 6.606833 3.968000 5.093362 3.781711 1.344110 12 C 4.096370 3.020775 5.802671 2.419225 1.447749 13 C 4.035553 2.883925 4.879537 1.404578 2.488639 14 C 2.848979 2.997890 5.891285 2.441410 3.846324 15 C 3.717713 3.808791 5.631722 2.954250 5.045784 16 C 1.733177 4.215344 7.178865 2.944129 4.280441 17 C 1.717970 6.319028 9.539029 4.984798 5.940467 18 C 2.539577 6.326950 8.790082 4.077335 5.343895 19 C 8.191506 11.531570 12.231557 7.950212 9.114929 20 C 3.986032 7.607187 9.481466 4.743935 6.036666 21 C 4.704251 8.680061 10.819274 6.053664 7.005722 22 C 6.078569 9.902189 11.609711 6.934405 7.904199 23 C 6.760539 10.171791 11.194709 6.736130 7.952123 24 C 6.292500 9.279480 9.908018 5.590402 7.113278 25 C 4.975478 7.966941 8.980251 4.462069 6.107000 26 C 5.265363 2.373812 3.622844 2.358970 2.975693 27 C 6.429427 3.622347 2.346948 2.646503 3.596596 28 C 7.599846 4.074698 1.344997 4.030753 4.595613 29 C 7.843854 3.614724 2.351659 4.944442 5.068189 30 C 6.924225 2.342221 3.608280 4.796048 4.646106 31 C 5.600329 1.354547 4.065423 3.685214 3.637057 32 H 8.071097 6.887247 6.619660 4.774937 3.125469 33 H 6.764306 3.341476 4.900914 4.262407 2.133120 34 H 4.125971 4.781551 5.735861 0.974340 3.240821 35 H 2.849053 2.275643 6.230995 3.357550 4.114448 36 H 2.453818 7.229836 10.617898 6.047328 6.865707 37 H 4.432314 8.684356 11.342526 6.555080 7.252132 38 H 6.777213 10.756529 12.648822 7.951196 8.741822 39 H 7.114946 9.724492 9.752461 5.779464 7.445331 40 H 4.914992 7.361303 7.988360 3.627004 5.631468 41 H 6.571579 4.511162 2.587012 2.247995 3.719194 42 H 8.878025 4.500826 2.596704 5.987890 6.030061 43 H 7.363709 2.555123 4.506591 5.765469 5.379445 44 H 4.130189 2.333393 6.147263 3.360638 2.075296 45 H 3.542364 3.868287 6.737194 2.708972 2.046094 46 H 4.208166 4.652153 5.517078 2.616575 5.170736 47 H 3.467213 4.384318 6.609535 3.938763 5.954790 48 H 4.613325 3.474417 4.914531 3.348655 5.237471 6 7 8 9 10 6 N 0.000000 7 N 2.261208 0.000000 8 N 4.474889 6.433447 0.000000 9 N 9.130758 11.230269 7.624154 0.000000 10 C 1.320066 1.359435 5.761525 9.920488 0.000000 11 C 2.203349 1.321604 5.650770 11.285406 2.088327 12 C 2.438501 3.602091 3.345577 9.961983 3.475270 13 C 3.300271 4.376342 2.955419 9.966747 4.273129 14 C 4.630846 5.868314 2.474236 10.036336 5.727136 15 C 5.748522 6.879082 3.182186 10.375011 6.761534 16 C 4.758314 6.437531 1.302994 8.884945 6.017176 17 C 6.085830 8.072713 2.305149 7.760275 7.403876 18 C 5.283055 7.386389 1.379653 6.861982 6.590314 19 C 8.208703 10.363934 6.481914 1.159880 9.083456 20 C 5.647963 7.875282 2.463310 5.387400 6.879302 21 C 6.533107 8.783807 3.726319 4.831224 7.726511 22 C 7.240413 9.495887 4.871001 3.508743 8.328335 23 C 7.164182 9.380243 5.079449 2.595287 8.157997 24 C 6.364529 8.532536 4.247522 3.509166 7.356157 25 C 5.555377 7.741118 2.868487 4.831914 6.676432 26 C 3.991734 4.275297 4.420351 11.307386 4.588504 27 C 4.331359 4.332001 5.187045 11.480696 4.663739 28 C 5.392738 4.860889 6.538100 12.795068 5.473904 29 C 6.086582 5.317245 7.208597 13.880352 6.150938 30 C 5.850742 5.267247 6.681791 13.746519 6.093844 31 C 4.871810 4.764779 5.351168 12.525351 5.361270 32 H 2.099338 2.151401 6.395873 9.641683 1.080851 33 H 3.231518 2.148825 6.124419 12.221343 3.147907 34 H 3.268781 5.018980 1.925035 8.128645 4.392307 35 H 5.106512 6.100378 3.316491 10.930533 6.141503 36 H 6.957697 8.970507 3.347949 7.718796 8.264869 37 H 6.898636 9.103185 4.065831 5.634896 8.117040 38 H 8.058896 10.298034 5.827787 3.491512 9.116823 39 H 6.625360 8.680976 4.887615 3.492207 7.495136 40 H 5.167391 7.238703 2.525564 5.645385 6.259038 41 H 4.124555 4.412960 4.937197 10.679525 4.471840 42 H 7.022503 6.023836 8.283293 14.882773 6.958399 43 H 6.649862 5.944008 7.440685 14.656425 6.867114 44 H 3.262949 3.968424 4.036570 10.874641 4.124992 45 H 2.523237 4.196270 2.737713 9.113051 3.756683 46 H 5.645679 6.911345 3.001998 9.651191 6.644067 47 H 6.656660 7.875651 3.486563 10.576481 7.732725 48 H 6.074345 6.860976 4.184688 11.331158 6.938566 11 12 13 14 15 11 C 0.000000 12 C 2.522582 0.000000 13 C 3.346456 1.553547 0.000000 14 C 4.760458 2.549200 1.563825 0.000000 15 C 5.839402 3.921324 2.560337 1.535523 0.000000 16 C 5.443214 2.968043 2.521172 1.506488 2.487516 17 C 7.220950 4.774889 4.810092 3.917140 4.683913 18 C 6.668998 4.355304 4.256026 3.668833 4.359570 19 C 10.331431 8.891567 8.888328 8.909112 9.276950 20 C 7.373481 5.318770 5.260922 4.931305 5.494989 21 C 8.341858 6.338579 6.491577 6.137448 6.787007 22 C 9.212875 7.410096 7.553547 7.333888 7.902447 23 C 9.216663 7.603443 7.587178 7.527905 7.942409 24 C 8.349921 6.779862 6.569288 6.589044 6.879128 25 C 7.385652 5.594771 5.321831 5.229709 5.568037 26 C 3.218323 2.512435 1.526218 2.538118 3.003492 27 C 3.606795 3.567881 2.533195 3.629266 3.682316 28 C 4.238003 4.702629 3.806461 4.778942 4.684882 29 C 4.539242 5.064499 4.351077 5.133837 5.126011 30 C 4.231184 4.383461 3.849083 4.427638 4.658640 31 C 3.574269 3.107887 2.562994 3.125121 3.624909 32 H 3.132004 4.461959 5.200816 6.636792 7.616085 33 H 1.080478 2.854684 3.539670 4.812751 5.838526 34 H 4.377358 2.655987 1.924534 2.487266 3.074876 35 H 4.871901 2.749858 2.166456 1.092098 2.154461 36 H 8.144787 5.732851 5.869104 4.953807 5.683837 37 H 8.579716 6.487939 6.780897 6.303449 7.067000 38 H 10.040355 8.262325 8.509882 8.263233 8.882824 39 H 8.603786 7.243117 6.913976 7.064253 7.216159 40 H 6.853547 5.129492 4.619064 4.608331 4.789385 41 H 3.914853 3.808118 2.725525 3.871170 3.833165 42 H 5.362693 6.109084 5.433933 6.185470 6.093838 43 H 4.885438 5.066531 4.698376 5.102234 5.371647 44 H 2.733037 1.090355 2.190383 2.807505 4.226530 45 H 3.308895 1.090307 2.180516 2.762189 4.198946 46 H 6.024512 4.220776 2.782050 2.169584 1.092041 47 H 6.795274 4.715264 3.510901 2.171460 1.092339 48 H 5.800500 4.242370 2.824957 2.174021 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431262 0.000000 18 C 2.226557 1.365998 0.000000 19 C 7.734798 6.613625 5.702105 0.000000 20 C 3.596575 2.537508 1.474666 4.227520 0.000000 21 C 4.716911 3.034764 2.503539 3.719557 1.400267 22 C 5.972889 4.411628 3.775445 2.453543 2.420879 23 C 6.316389 5.202691 4.266706 1.435406 2.792114 24 C 5.538506 4.939385 3.764807 2.453726 2.421042 25 C 4.155914 3.756656 2.486863 3.720015 1.399892 26 C 3.866637 6.243092 5.748390 10.258199 6.749309 27 C 4.882138 7.240719 6.554634 10.497395 7.363590 28 C 6.137808 8.534620 7.908679 11.833159 8.745097 29 C 6.585770 8.991465 8.551199 12.878909 9.538964 30 C 5.874262 8.214319 7.955333 12.693511 9.079785 31 C 4.527882 6.848501 6.598255 11.450911 7.747261 32 H 6.813599 8.023827 7.121802 8.899915 7.202358 33 H 5.697481 7.608479 7.193574 11.236119 8.050390 34 H 2.452035 4.194259 3.174514 7.071498 3.771553 35 H 2.120063 4.267423 4.329161 9.789882 5.699093 36 H 3.489653 1.079783 2.208825 6.611490 2.940136 37 H 4.822886 2.753581 2.729257 4.584711 2.161178 38 H 6.859438 5.077072 4.648557 2.675486 3.403647 39 H 6.179933 5.875703 4.633370 2.675763 3.404001 40 H 3.778785 4.023076 2.686568 4.593487 2.150992 41 H 4.904011 7.143175 6.283054 9.739326 6.904931 42 H 7.650946 10.059269 9.629029 13.897514 10.610847 43 H 6.517922 8.773541 8.654990 13.585414 9.854526 44 H 3.355831 5.095195 4.950899 9.787571 6.059227 45 H 2.579837 3.931183 3.509305 8.029681 4.423519 46 H 2.771774 4.805535 4.202131 8.590204 5.102578 47 H 2.697402 4.501028 4.416708 9.468573 5.611719 48 H 3.440380 5.716457 5.412395 10.249403 6.538336 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407628 1.399710 0.000000 24 C 2.789330 2.426803 1.399165 0.000000 25 C 2.414457 2.789199 2.407528 1.386110 0.000000 26 C 8.005619 9.042083 8.997586 7.904304 6.702238 27 C 8.678434 9.580561 9.336906 8.131111 7.056093 28 C 10.061633 10.963840 10.697363 9.471402 8.420825 29 C 10.818071 11.819969 11.680341 10.509821 9.377733 30 C 10.293724 11.396194 11.419173 10.342750 9.120999 31 C 8.937285 10.064215 10.147416 9.121653 7.867471 32 H 7.960873 8.394742 8.118957 7.369940 6.881411 33 H 9.047223 10.005855 10.068692 9.184381 8.136762 34 H 5.091031 5.977780 5.817783 4.708779 3.526250 35 H 6.793400 8.061453 8.385617 7.534616 6.162405 36 H 2.942700 4.262070 5.272483 5.281643 4.281407 37 H 1.084390 2.133378 3.385675 3.873486 3.402048 38 H 2.146799 1.083860 2.157665 3.408605 3.873034 39 H 3.873306 3.408711 2.157102 1.083983 2.147614 40 H 3.395761 3.872752 3.390702 2.142394 1.083570 41 H 8.238449 9.025641 8.650055 7.391520 6.418352 42 H 11.896060 12.886804 12.719154 11.528981 10.418831 43 H 11.021492 12.176137 12.282451 11.252345 9.997845 44 H 6.996488 8.148832 8.469194 7.717420 6.493287 45 H 5.341757 6.429085 6.724537 6.024286 4.851683 46 H 6.461329 7.448486 7.318835 6.159198 4.927710 47 H 6.817060 7.974680 8.117563 7.145103 5.828698 48 H 7.843993 8.946103 8.937851 7.824451 6.542400 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405782 1.385297 0.000000 29 C 2.825259 2.428925 1.384936 0.000000 30 C 2.443035 2.785958 2.380682 1.390396 0.000000 31 C 1.394893 2.378960 2.720463 2.394092 1.384317 32 H 5.558360 5.490949 6.267590 7.034672 7.088447 33 H 3.050923 3.546278 3.920998 3.901246 3.445760 34 H 3.196721 3.609180 4.993500 5.876990 5.634873 35 H 2.758582 4.040282 4.998816 5.055943 4.099691 36 H 7.296751 8.315919 9.604796 10.031292 9.209676 37 H 8.304440 9.117984 10.486831 11.128913 10.480233 38 H 10.013396 10.596694 11.980861 12.806872 12.337381 39 H 8.131263 8.173608 9.460806 10.592006 10.566574 40 H 5.897861 6.136919 7.479895 8.485670 8.319942 41 H 2.146071 1.081634 2.145965 3.402897 3.867485 42 H 3.908239 3.404929 2.147748 1.083161 2.162193 43 H 3.410147 3.868848 3.377205 2.162172 1.083382 44 H 2.753112 3.993500 4.929139 4.988468 4.059675 45 H 3.461378 4.469052 5.689995 6.121747 5.431176 46 H 3.332503 3.678516 4.770636 5.476031 5.248159 47 H 4.010113 4.742982 5.666617 5.989752 5.425224 48 H 2.668768 3.205948 3.956612 4.270749 3.875310 31 32 33 34 35 31 C 0.000000 32 H 6.397922 0.000000 33 H 2.983317 4.162819 0.000000 34 H 4.434698 5.028162 4.942241 0.000000 35 H 2.824039 7.125588 4.716739 3.490257 0.000000 36 H 7.846189 8.838113 8.537073 5.234531 5.212488 37 H 9.101598 8.418565 9.218464 5.621526 6.806375 38 H 10.990748 9.141281 10.837353 6.998495 8.928189 39 H 9.421985 7.417745 9.464966 4.995532 8.072050 40 H 7.124452 6.528211 7.564977 2.751814 5.623853 41 H 3.367040 5.153601 4.130028 3.169712 4.522744 42 H 3.386796 7.792788 4.663216 6.930425 6.063202 43 H 2.135621 7.880861 3.960573 6.556438 4.572412 44 H 2.822165 5.161154 2.695129 3.633987 2.562064 45 H 4.114057 4.606114 3.796245 2.540253 3.070599 46 H 4.258910 7.390774 6.181463 2.647005 3.061426 47 H 4.432450 8.587039 6.757997 3.887979 2.512304 48 H 3.076540 7.833036 5.641123 3.742131 2.474054 36 37 38 39 40 36 H 0.000000 37 H 2.336660 0.000000 38 H 4.726924 2.457278 0.000000 39 H 6.291987 4.957428 4.303638 0.000000 40 H 4.747598 4.298195 4.956595 2.472016 0.000000 41 H 8.218908 8.789496 10.064086 7.331536 5.454485 42 H 11.095218 12.211981 13.878218 11.570381 9.507058 43 H 9.719869 11.124323 13.085569 11.528544 9.238285 44 H 5.985232 6.999879 8.944954 8.242159 6.075913 45 H 4.836649 5.447544 7.241028 6.598807 4.561549 46 H 5.816393 6.898838 8.475400 6.380433 4.040395 47 H 5.393005 7.007458 8.908465 7.556087 5.157890 48 H 6.714288 8.125772 9.936588 8.085408 5.699965 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518389 0.000000 44 H 4.476344 5.985435 4.539432 0.000000 45 H 4.538407 7.176917 6.087826 1.771900 0.000000 46 H 3.518147 6.435866 6.082555 4.762047 4.411687 47 H 4.911883 6.909156 6.005601 4.906300 4.853288 48 H 3.563986 5.171938 4.573443 4.423950 4.756514 46 47 48 46 H 0.000000 47 H 1.775928 0.000000 48 H 1.774680 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318832 0.0729716 0.0655502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4750957229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4326387636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000069 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3643 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2210 1157. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 -0.000000200 0.000000305 0.000002052 2 9 0.000001661 0.000002871 0.000002595 3 9 -0.000002547 -0.000001396 -0.000000477 4 8 -0.000003235 -0.000000973 0.000001982 5 7 0.000002178 0.000007696 0.000002589 6 7 0.000004075 -0.000009990 0.000003830 7 7 -0.000000356 -0.000000264 -0.000003123 8 7 0.000000440 -0.000005481 -0.000001002 9 7 0.000000035 -0.000000270 -0.000002519 10 6 -0.000001384 0.000000248 -0.000001137 11 6 0.000005198 0.000000461 -0.000005934 12 6 0.000001021 0.000000414 -0.000001376 13 6 -0.000002121 -0.000001778 -0.000003627 14 6 -0.000001323 0.000003400 0.000000075 15 6 -0.000000674 0.000002518 0.000001214 16 6 0.000001173 0.000001395 0.000000196 17 6 0.000001018 0.000000517 0.000001672 18 6 -0.000001541 0.000004831 0.000001030 19 6 -0.000001644 -0.000008312 -0.000000457 20 6 0.000001149 0.000000219 -0.000003591 21 6 -0.000000663 -0.000000644 0.000000129 22 6 0.000001283 -0.000001213 0.000003169 23 6 0.000001082 0.000000502 0.000000224 24 6 0.000001758 -0.000001852 -0.000001307 25 6 -0.000003438 0.000001574 -0.000002006 26 6 -0.000002711 0.000001003 0.000000467 27 6 -0.000001348 0.000001979 -0.000001055 28 6 0.000001528 0.000000417 -0.000000737 29 6 -0.000002412 0.000000837 0.000001482 30 6 -0.000000034 0.000002543 -0.000001973 31 6 0.000000890 -0.000003229 0.000002186 32 1 0.000001315 -0.000003003 -0.000000666 33 1 0.000002878 -0.000000011 0.000002918 34 1 -0.000000596 0.000000370 -0.000000272 35 1 0.000001609 0.000000323 0.000000319 36 1 0.000000024 0.000001171 0.000000897 37 1 0.000001760 -0.000000445 -0.000000643 38 1 0.000001980 -0.000001519 -0.000001511 39 1 -0.000001721 -0.000002293 -0.000000742 40 1 -0.000002392 -0.000001608 -0.000000185 41 1 -0.000000952 -0.000000870 -0.000000601 42 1 -0.000000831 0.000000891 0.000000248 43 1 -0.000000286 0.000001397 0.000001235 44 1 0.000002347 0.000000369 0.000001918 45 1 0.000001556 0.000000492 -0.000000766 46 1 -0.000001298 0.000000212 -0.000000092 47 1 -0.000002231 0.000002706 0.000001230 48 1 -0.000002023 0.000003493 0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009990 RMS 0.000002270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005325 RMS 0.000001380 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 1.62D-09 DEPred=-1.79D-11 R=-9.03D+01 Trust test=-9.03D+01 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00041 0.00209 0.00347 0.00425 0.00472 Eigenvalues --- 0.00577 0.00832 0.00856 0.01108 0.01451 Eigenvalues --- 0.01574 0.01692 0.01832 0.01888 0.01952 Eigenvalues --- 0.01983 0.02070 0.02100 0.02123 0.02155 Eigenvalues --- 0.02175 0.02210 0.02247 0.02298 0.02356 Eigenvalues --- 0.02387 0.02425 0.02488 0.02582 0.02824 Eigenvalues --- 0.02928 0.03359 0.03541 0.03956 0.04313 Eigenvalues --- 0.04835 0.04948 0.05280 0.05346 0.05490 Eigenvalues --- 0.05544 0.05796 0.06035 0.06503 0.06878 Eigenvalues --- 0.07854 0.08429 0.08548 0.08889 0.11461 Eigenvalues --- 0.11672 0.12712 0.13071 0.13699 0.14373 Eigenvalues --- 0.14461 0.14791 0.15182 0.15325 0.15682 Eigenvalues --- 0.15771 0.15842 0.16024 0.16501 0.17314 Eigenvalues --- 0.17954 0.19011 0.19622 0.19993 0.20214 Eigenvalues --- 0.20892 0.21687 0.22036 0.22057 0.22503 Eigenvalues --- 0.22585 0.22897 0.22975 0.23541 0.23932 Eigenvalues --- 0.24577 0.24916 0.25600 0.26249 0.26824 Eigenvalues --- 0.28007 0.28352 0.28573 0.30323 0.30973 Eigenvalues --- 0.31379 0.32758 0.33123 0.33496 0.33966 Eigenvalues --- 0.34276 0.34498 0.34595 0.34793 0.35149 Eigenvalues --- 0.35310 0.35427 0.35485 0.35622 0.35686 Eigenvalues --- 0.35747 0.35864 0.36118 0.36253 0.36547 Eigenvalues --- 0.36760 0.37375 0.38880 0.39413 0.39860 Eigenvalues --- 0.40826 0.42195 0.42601 0.43169 0.44027 Eigenvalues --- 0.45118 0.45840 0.46329 0.46789 0.47618 Eigenvalues --- 0.48002 0.48247 0.49691 0.50186 0.50790 Eigenvalues --- 0.51051 0.52391 0.53177 0.54763 0.59501 Eigenvalues --- 0.61677 0.64808 1.29346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-1.01091292D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00432 0.22158 0.79769 -0.01125 -0.01233 Iteration 1 RMS(Cart)= 0.00010710 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 3.27523 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 -0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 -0.00001 0.00000 1.84123 R7 2.55561 0.00000 0.00001 -0.00001 0.00000 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 -0.00001 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90172 0.00000 -0.00001 -0.00001 -0.00002 2.90169 R24 2.84685 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06377 0.00000 -0.00001 0.00001 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71252 0.00000 0.00000 0.00001 0.00001 2.71254 R33 2.64612 0.00000 0.00000 0.00000 0.00001 2.64613 R34 2.64541 0.00000 -0.00001 0.00000 -0.00001 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 -0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63597 0.00000 -0.00001 0.00001 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 -0.00001 0.00000 1.86041 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11323 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78845 -0.00001 -0.00001 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00000 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00885 0.00000 0.00001 0.00000 0.00001 2.00887 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95447 0.00000 0.00001 -0.00001 0.00001 1.95447 A16 1.90045 0.00000 0.00000 0.00002 0.00002 1.90046 A17 1.86047 0.00000 0.00000 -0.00001 -0.00002 1.86045 A18 1.93141 0.00000 0.00001 0.00000 0.00001 1.93143 A19 1.91789 0.00000 -0.00001 -0.00001 -0.00002 1.91787 A20 1.89703 0.00000 -0.00001 0.00001 0.00000 1.89703 A21 1.91345 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09955 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 -0.00001 0.00000 -0.00001 2.08530 A65 2.09151 0.00000 0.00001 0.00000 0.00001 2.09151 A66 2.09929 0.00000 0.00001 0.00000 0.00001 2.09929 A67 2.13974 0.00000 -0.00001 0.00000 -0.00001 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 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0.00000 -0.00004 -0.00004 0.00724 D86 3.13921 0.00000 0.00001 -0.00004 -0.00003 3.13918 D87 -3.11608 0.00000 -0.00001 0.00001 0.00000 -3.11608 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01586 D89 3.13786 0.00000 0.00004 -0.00002 0.00002 3.13787 D90 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D91 0.00591 0.00000 0.00002 -0.00002 0.00001 0.00591 D92 -3.13162 0.00000 0.00000 0.00002 0.00001 -3.13161 D93 -3.14147 0.00000 -0.00004 0.00006 0.00002 -3.14145 D94 0.00331 0.00000 -0.00002 0.00002 0.00000 0.00331 D95 -0.00394 0.00000 -0.00001 0.00003 0.00002 -0.00393 D96 3.14083 0.00000 0.00001 -0.00001 0.00000 3.14083 D97 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D98 -3.13504 0.00000 0.00003 -0.00002 0.00001 -3.13502 D99 3.13839 0.00000 -0.00002 0.00000 -0.00001 3.13837 D100 0.00336 0.00000 0.00001 0.00003 0.00004 0.00340 D101 -3.10970 0.00000 -0.00002 -0.00001 -0.00003 -3.10973 D102 0.02732 0.00000 0.00000 -0.00002 -0.00002 0.02730 D103 0.00180 0.00000 -0.00001 0.00001 0.00000 0.00180 D104 3.13882 0.00000 0.00001 0.00001 0.00001 3.13884 D105 -0.02208 0.00000 0.00004 0.00003 0.00008 -0.02201 D106 3.10880 0.00000 0.00002 0.00001 0.00003 3.10883 D107 -3.13283 0.00000 0.00003 0.00001 0.00004 -3.13279 D108 -0.00195 0.00000 0.00001 -0.00001 0.00000 -0.00195 D109 3.13909 0.00000 0.00002 -0.00002 0.00001 3.13910 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00001 -0.00001 -0.00001 0.00210 D112 -3.13746 0.00000 -0.00002 0.00000 -0.00001 -3.13748 D113 -3.14038 0.00000 -0.00001 0.00001 -0.00001 -3.14038 D114 0.00071 0.00000 -0.00002 0.00002 0.00000 0.00071 D115 -0.00082 0.00000 0.00001 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00001 0.00001 3.14028 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D120 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D121 3.13176 0.00000 -0.00002 -0.00002 -0.00004 3.13172 D122 0.00070 0.00000 0.00000 0.00001 0.00000 0.00070 D123 -0.00871 0.00000 -0.00003 -0.00001 -0.00004 -0.00875 D124 -3.13977 0.00000 -0.00001 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-1.676128D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992977 7.927717 6.677576 2 9 0 -2.006148 10.812653 2.835614 3 9 0 2.413056 9.468280 0.000775 4 8 0 1.073002 8.393343 4.472257 5 7 0 1.116932 11.170449 5.084086 6 7 0 2.152698 10.907294 5.912850 7 7 0 2.697692 12.553132 4.461193 8 7 0 -0.511530 7.358052 6.486329 9 7 0 3.790167 4.281668 11.978059 10 6 0 3.071421 11.760982 5.500852 11 6 0 1.461973 12.146987 4.227371 12 6 0 -0.104872 10.396253 5.145729 13 6 0 -0.064376 9.169066 4.193947 14 6 0 -1.365238 8.319704 4.372483 15 6 0 -1.374031 7.104592 3.433750 16 6 0 -1.499583 7.859416 5.800633 17 6 0 -2.209368 7.235420 8.040695 18 6 0 -0.891077 7.006796 7.765389 19 6 0 2.997984 4.743882 11.268040 20 6 0 0.109548 6.428510 8.681342 21 6 0 -0.108450 6.397960 10.064201 22 6 0 0.832849 5.843120 10.916258 23 6 0 2.017494 5.315689 10.389357 24 6 0 2.251170 5.348355 9.010228 25 6 0 1.300410 5.902067 8.167155 26 6 0 0.062997 9.652228 2.751841 27 6 0 1.188549 9.324906 1.997818 28 6 0 1.314104 9.798904 0.702206 29 6 0 0.354088 10.599590 0.106121 30 6 0 -0.774485 10.932261 0.846967 31 6 0 -0.898458 10.457697 2.141475 32 1 0 4.043066 11.818530 5.970779 33 1 0 0.791218 12.526713 3.470190 34 1 0 0.903485 7.945389 5.320746 35 1 0 -2.219695 8.957458 4.136154 36 1 0 -2.757929 7.021786 8.945889 37 1 0 -1.011593 6.825025 10.485918 38 1 0 0.658288 5.824989 11.985813 39 1 0 3.169801 4.939802 8.604988 40 1 0 1.475122 5.923634 7.097983 41 1 0 1.961596 8.704622 2.430924 42 1 0 0.486731 10.952925 -0.909161 43 1 0 -1.557586 11.555640 0.432398 44 1 0 -0.946516 11.044983 4.901477 45 1 0 -0.209740 10.061605 6.178095 46 1 0 -0.495136 6.482280 3.614936 47 1 0 -2.270881 6.503581 3.600032 48 1 0 -1.365135 7.427072 2.390201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904831 0.000000 3 F 8.728013 5.419688 0.000000 4 O 4.648917 4.244152 4.790134 0.000000 5 N 5.472282 3.864876 5.515194 2.844043 0.000000 6 N 5.995053 5.174392 6.090253 3.092086 1.352373 7 N 7.660975 5.272370 5.430715 4.465824 2.190573 8 N 2.553170 5.243650 7.420827 2.763884 4.376361 9 N 9.348788 12.642600 13.124508 8.979194 10.105858 10 C 7.270181 5.812446 5.995063 4.048787 2.083855 11 C 6.606990 3.968034 5.093540 3.781680 1.344113 12 C 4.096508 3.020740 5.802728 2.419215 1.447751 13 C 4.035600 2.883908 4.879538 1.404575 2.488647 14 C 2.848972 2.997920 5.891228 2.441392 3.846335 15 C 3.717651 3.808813 5.631551 2.954208 5.045760 16 C 1.733182 4.215395 7.178826 2.944122 4.280483 17 C 1.717967 6.319080 9.539014 4.984826 5.940561 18 C 2.539570 6.326975 8.790076 4.077357 5.343921 19 C 8.191507 11.531571 12.231654 7.950270 9.114846 20 C 3.986021 7.607195 9.481487 4.743965 6.036643 21 C 4.704241 8.680048 10.819307 6.053695 7.005695 22 C 6.078562 9.902170 11.609764 6.934440 7.904136 23 C 6.760535 10.171791 11.194781 6.736178 7.952052 24 C 6.292492 9.279503 9.908090 5.590458 7.113218 25 C 4.975467 7.966964 8.980291 4.462113 6.106950 26 C 5.265388 2.373807 3.622842 2.358968 2.975758 27 C 6.429420 3.622345 2.346946 2.646509 3.596694 28 C 7.599825 4.074701 1.344996 4.030759 4.595746 29 C 7.843837 3.614726 2.351661 4.944442 5.068327 30 C 6.924233 2.342225 3.608282 4.796044 4.646221 31 C 5.600359 1.354548 4.065424 3.685207 3.637137 32 H 8.071177 6.887237 6.619785 4.774804 3.125459 33 H 6.764482 3.341548 4.901144 4.262427 2.133120 34 H 4.125981 4.781532 5.735861 0.974338 3.240769 35 H 2.849063 2.275688 6.230945 3.357535 4.114484 36 H 2.453814 7.229890 10.617886 6.047362 6.865820 37 H 4.432299 8.684323 11.342541 6.555095 7.252111 38 H 6.777210 10.756494 12.648871 7.951224 8.741747 39 H 7.114941 9.724531 9.752552 5.779531 7.445266 40 H 4.914976 7.361354 7.988404 3.627065 5.631443 41 H 6.571562 4.511159 2.587009 2.248006 3.719278 42 H 8.877997 4.500829 2.596706 5.987890 6.030213 43 H 7.363724 2.555129 4.506592 5.765464 5.379555 44 H 4.130360 2.333364 6.147325 3.360636 2.075308 45 H 3.542509 3.868247 6.737239 2.708950 2.046081 46 H 4.208119 4.652164 5.516878 2.616528 5.170695 47 H 3.467112 4.384349 6.609339 3.938722 5.954775 48 H 4.613253 3.474399 4.914328 3.348604 5.237418 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474829 6.433438 0.000000 9 N 9.130552 11.230044 7.624162 0.000000 10 C 1.320067 1.359436 5.761466 9.920229 0.000000 11 C 2.203356 1.321601 5.650796 11.285251 2.088320 12 C 2.438495 3.602094 3.345630 9.961938 3.475261 13 C 3.300223 4.376339 2.955458 9.966773 4.273084 14 C 4.630791 5.868321 2.474254 10.036370 5.727090 15 C 5.748416 6.879037 3.182198 10.375117 6.761429 16 C 4.758288 6.437561 1.302994 8.884950 6.017156 17 C 6.085886 8.072802 2.305157 7.760277 7.403935 18 C 5.283025 7.386394 1.379650 6.861994 6.590281 19 C 8.208546 10.363770 6.481924 1.159880 9.083256 20 C 5.647876 7.875223 2.463305 5.387414 6.879204 21 C 6.533039 8.783750 3.726315 4.831227 7.726430 22 C 7.240300 9.495776 4.871001 3.508744 8.328200 23 C 7.164038 9.380105 5.079453 2.595292 8.157821 24 C 6.364374 8.532404 4.247525 3.509181 7.355971 25 C 5.555230 7.741009 2.868483 4.831932 6.676267 26 C 3.991743 4.275365 4.420375 11.307423 4.588521 27 C 4.331398 4.332110 5.187052 11.480761 4.663788 28 C 5.392826 4.861078 6.538101 12.795142 5.474023 29 C 6.086688 5.317467 7.208600 13.880407 6.151086 30 C 5.850828 5.267435 6.681805 13.746551 6.093966 31 C 4.871853 4.764896 5.351192 12.525371 5.361334 32 H 2.099333 2.151399 6.395779 9.641352 1.080849 33 H 3.231522 2.148821 6.124483 12.221223 3.147898 34 H 3.268639 5.018895 1.925048 8.128690 4.392168 35 H 5.106498 6.100427 3.316511 10.930550 6.141503 36 H 6.957784 8.970624 3.347958 7.718800 8.264961 37 H 6.898594 9.103148 4.065820 5.634896 8.116991 38 H 8.058782 10.297911 5.827786 3.491500 9.116685 39 H 6.625184 8.680825 4.887622 3.492220 7.494920 40 H 5.167253 7.238617 2.525561 5.645408 6.258883 41 H 4.124571 4.413033 4.937196 10.679606 4.471857 42 H 7.022632 6.024095 8.283290 14.882836 6.958581 43 H 6.649955 5.944205 7.440703 14.656446 6.867248 44 H 3.262968 3.968453 4.036635 10.874585 4.125012 45 H 2.523223 4.196263 2.737751 9.112986 3.756668 46 H 5.645545 6.911262 3.002023 9.651338 6.643922 47 H 6.656565 7.875619 3.486566 10.576603 7.732630 48 H 6.074220 6.860909 4.184695 11.331272 6.938441 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346471 1.553549 0.000000 14 C 4.760491 2.549214 1.563821 0.000000 15 C 5.839391 3.921310 2.560303 1.535511 0.000000 16 C 5.443274 2.968108 2.521199 1.506494 2.487500 17 C 7.221058 4.774997 4.810140 3.917143 4.683892 18 C 6.669031 4.355360 4.256060 3.668838 4.359576 19 C 10.331327 8.891553 8.888369 8.909148 9.277045 20 C 7.373458 5.318789 5.260951 4.931316 5.495026 21 C 8.341829 6.338590 6.491598 6.137448 6.787039 22 C 9.212803 7.410084 7.553568 7.333897 7.902503 23 C 9.216578 7.603434 7.587213 7.527932 7.942486 24 C 8.349847 6.779865 6.569334 6.589083 6.879212 25 C 7.385596 5.594779 5.321871 5.229741 5.568107 26 C 3.218407 2.512459 1.526217 2.538101 3.003414 27 C 3.606911 3.567922 2.533198 3.629228 3.682189 28 C 4.238177 4.702682 3.806463 4.778896 4.684733 29 C 4.539443 5.064547 4.351073 5.133791 5.125868 30 C 4.231363 4.383497 3.849077 4.427608 4.658536 31 C 3.574394 3.107908 2.562987 3.125107 3.624839 32 H 3.131995 4.461947 5.200756 6.636723 7.615948 33 H 1.080476 2.854692 3.539725 4.812833 5.838581 34 H 4.377306 2.655966 1.924530 2.487251 3.074861 35 H 4.871970 2.749881 2.166453 1.092097 2.154444 36 H 8.144917 5.732971 5.869156 4.953809 5.683811 37 H 8.579697 6.487945 6.780903 6.303429 7.067007 38 H 10.040268 8.262301 8.509893 8.263235 8.882876 39 H 8.603704 7.243122 6.914033 7.064306 7.216261 40 H 6.853517 5.129522 4.619124 4.608378 4.789460 41 H 3.914935 3.808159 2.725531 3.871129 3.833035 42 H 5.362914 6.109138 5.433929 6.185419 6.093684 43 H 4.885616 5.066561 4.698368 5.102211 5.371559 44 H 2.733066 1.090354 2.190395 2.807545 4.226543 45 H 3.308892 1.090306 2.180504 2.762179 4.198920 46 H 6.024471 4.220761 2.782019 2.169581 1.092043 47 H 6.795276 4.715259 3.510871 2.171444 1.092339 48 H 5.800460 4.242315 2.824893 2.173991 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226546 1.365998 0.000000 19 C 7.734805 6.613625 5.702118 0.000000 20 C 3.596565 2.537500 1.474665 4.227534 0.000000 21 C 4.716897 3.034761 2.503542 3.719561 1.400270 22 C 5.972881 4.411626 3.775452 2.453545 2.420887 23 C 6.316389 5.202686 4.266713 1.435412 2.792122 24 C 5.538509 4.939374 3.764807 2.453739 2.421043 25 C 4.155912 3.756642 2.486857 3.720032 1.399886 26 C 3.866647 6.243122 5.748411 10.258248 6.749333 27 C 4.882123 7.240729 6.554644 10.497469 7.363616 28 C 6.137785 8.534620 7.908682 11.833240 8.745120 29 C 6.585751 8.991464 8.551199 12.878973 9.538979 30 C 5.874262 8.214332 7.955340 12.693555 9.079797 31 C 4.527897 6.848529 6.598271 11.450945 7.747275 32 H 6.813553 8.023864 7.121740 8.899654 7.202224 33 H 5.697578 7.608602 7.193632 11.236047 8.050394 34 H 2.452023 4.194285 3.174538 7.071554 3.771586 35 H 2.120082 4.267431 4.329163 9.789903 5.699095 36 H 3.489656 1.079785 2.208832 6.611488 2.940134 37 H 4.822862 2.753580 2.729256 4.584712 2.161175 38 H 6.859428 5.077078 4.648567 2.675476 3.403658 39 H 6.179943 5.875691 4.633371 2.675771 3.404001 40 H 3.778788 4.023052 2.686553 4.593507 2.150980 41 H 4.903985 7.143180 6.283063 9.739414 6.904961 42 H 7.650920 10.059260 9.629025 13.897584 10.610859 43 H 6.517928 8.773558 8.654997 13.585449 9.854536 44 H 3.355920 5.095317 4.950961 9.787547 6.059246 45 H 2.579886 3.931299 3.509356 8.029646 4.423524 46 H 2.771766 4.805534 4.202160 8.590338 5.102646 47 H 2.697375 4.500984 4.416705 9.468676 5.611755 48 H 3.440355 5.716428 5.412395 10.249505 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407629 1.399712 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414452 2.789203 2.407536 1.386115 0.000000 26 C 8.005639 9.042106 8.997626 7.904356 6.702278 27 C 8.678465 9.580602 9.336964 8.131176 7.056137 28 C 10.061661 10.963881 10.697424 9.471469 8.420867 29 C 10.818086 11.819995 11.680388 10.509877 9.377768 30 C 10.293731 11.396206 11.419205 10.342797 9.121031 31 C 8.937290 10.064222 10.147442 9.121694 7.867503 32 H 7.960764 8.394569 8.118727 7.369689 6.881190 33 H 9.047209 10.005802 10.068639 9.184352 8.136750 34 H 5.091062 5.977815 5.817831 4.708834 3.526295 35 H 6.793388 8.061447 8.385630 7.534644 6.162428 36 H 2.942707 4.262076 5.272479 5.281628 4.281391 37 H 1.084388 2.133377 3.385674 3.873479 3.402038 38 H 2.146806 1.083859 2.157661 3.408601 3.873036 39 H 3.873300 3.408708 2.157098 1.083982 2.147620 40 H 3.395752 3.872753 3.390709 2.142401 1.083568 41 H 8.238488 9.025694 8.650124 7.391592 6.418398 42 H 11.896076 12.886832 12.719205 11.529039 10.418866 43 H 11.021492 12.176140 12.282476 11.252386 9.997875 44 H 6.996491 8.148810 8.469179 7.717422 6.493297 45 H 5.341757 6.429058 6.724509 6.024266 4.851667 46 H 6.461397 7.448581 7.318949 6.159315 4.927812 47 H 6.817092 7.974742 8.117646 7.145189 5.828769 48 H 7.844017 8.946155 8.937931 7.824544 6.542474 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405782 1.385297 0.000000 29 C 2.825255 2.428922 1.384935 0.000000 30 C 2.443033 2.785956 2.380684 1.390396 0.000000 31 C 1.394891 2.378960 2.720466 2.394091 1.384317 32 H 5.558361 5.490978 6.267694 7.034812 7.088563 33 H 3.051064 3.546452 3.921235 3.901518 3.446012 34 H 3.196716 3.609180 4.993500 5.876984 5.634864 35 H 2.758570 4.040251 4.998776 5.055900 4.099662 36 H 7.296785 8.315934 9.604798 10.031293 9.209691 37 H 8.304442 9.117997 10.486841 11.128909 10.480219 38 H 10.013409 10.596728 11.980897 12.806891 12.337381 39 H 8.131330 8.173689 9.460891 10.592081 10.566639 40 H 5.897920 6.136975 7.479947 8.485718 8.319993 41 H 2.146072 1.081635 2.145965 3.402895 3.867485 42 H 3.908235 3.404926 2.147746 1.083161 2.162193 43 H 3.410144 3.868846 3.377205 2.162172 1.083381 44 H 2.753146 3.993545 4.929198 4.988526 4.059724 45 H 3.461386 4.469078 5.690033 6.121781 5.431198 46 H 3.332419 3.678368 4.770466 5.475875 5.248050 47 H 4.010036 4.742850 5.666451 5.989588 5.425106 48 H 2.668645 3.205783 3.956417 4.270553 3.875151 31 32 33 34 35 31 C 0.000000 32 H 6.397975 0.000000 33 H 2.983507 4.162809 0.000000 34 H 4.434688 5.027996 4.942236 0.000000 35 H 2.824027 7.125570 4.716851 3.490242 0.000000 36 H 7.846220 8.838188 8.537210 5.234564 5.212492 37 H 9.101584 8.418500 9.218449 5.621542 6.806341 38 H 10.990743 9.141110 10.837279 6.998524 8.928174 39 H 9.422043 7.417450 9.464937 4.995596 8.072094 40 H 7.124505 6.527995 7.565002 2.751877 5.623894 41 H 3.367040 5.153592 4.130162 3.169717 4.522712 42 H 3.386795 7.792968 4.663500 6.930419 6.063154 43 H 2.135620 7.880994 3.960813 6.556427 4.572390 44 H 2.822202 5.161173 2.695149 3.633975 2.562121 45 H 4.114064 4.606096 3.796238 2.540214 3.070600 46 H 4.258838 7.390591 6.181491 2.647001 3.061418 47 H 4.432377 8.586911 6.758064 3.887964 2.512281 48 H 3.076417 7.832885 5.641150 3.742110 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336684 0.000000 38 H 4.726944 2.457287 0.000000 39 H 6.291967 4.957420 4.303630 0.000000 40 H 4.747569 4.298180 4.956595 2.472029 0.000000 41 H 8.218919 8.789520 10.064135 7.331623 5.454538 42 H 11.095210 12.211976 13.878239 11.570460 9.507104 43 H 9.719887 11.124302 13.085560 11.528605 9.238335 44 H 5.985365 6.999875 8.944917 8.242165 6.075950 45 H 4.836781 5.447546 7.240993 6.598786 4.561551 46 H 5.816387 6.898883 8.475494 6.380565 4.040497 47 H 5.392953 7.007464 8.908527 7.556190 5.157958 48 H 6.714252 8.125767 9.936634 8.085526 5.700052 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950460 2.518388 0.000000 44 H 4.476386 5.985498 4.539477 0.000000 45 H 4.538435 7.176958 6.087846 1.771898 0.000000 46 H 3.517985 6.435696 6.082462 4.762057 4.411667 47 H 4.911746 6.908973 6.005497 4.906325 4.853272 48 H 3.563837 5.171735 4.573304 4.423916 4.756453 46 47 48 46 H 0.000000 47 H 1.775936 0.000000 48 H 1.774685 1.771130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318819 0.0729718 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4706770366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282203915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000087 -0.000045 0.000035 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2601 2509. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 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 0.000001716 0.000003305 0.000000650 2 9 0.000000273 0.000000618 0.000001095 3 9 -0.000001937 -0.000001036 -0.000001198 4 8 0.000000046 -0.000001794 0.000000212 5 7 0.000000785 0.000001883 -0.000003655 6 7 0.000003402 -0.000002642 0.000000249 7 7 0.000002141 -0.000005470 -0.000003282 8 7 -0.000000719 0.000002884 -0.000001460 9 7 -0.000001286 -0.000003012 -0.000002628 10 6 0.000001804 0.000000629 0.000002728 11 6 -0.000000856 0.000002778 -0.000000343 12 6 0.000001460 -0.000001158 -0.000000797 13 6 -0.000000576 -0.000000545 -0.000000465 14 6 -0.000000034 0.000002737 0.000003756 15 6 -0.000002597 -0.000001215 -0.000001988 16 6 -0.000003163 0.000003509 -0.000004077 17 6 0.000001004 0.000000491 0.000000601 18 6 -0.000001472 -0.000000278 0.000005560 19 6 -0.000001536 -0.000001625 -0.000003791 20 6 -0.000000281 -0.000001100 0.000001248 21 6 0.000002282 0.000002155 0.000000555 22 6 0.000001240 -0.000002919 -0.000000789 23 6 0.000000569 -0.000001505 0.000000854 24 6 0.000000761 0.000000965 -0.000000713 25 6 0.000000198 -0.000004871 -0.000000322 26 6 -0.000002168 0.000002616 0.000001850 27 6 -0.000000950 0.000000573 -0.000000192 28 6 0.000000687 -0.000000154 0.000000701 29 6 -0.000003230 0.000000696 0.000000194 30 6 0.000000239 0.000001923 -0.000002197 31 6 0.000003019 0.000001486 0.000003899 32 1 0.000002558 -0.000002679 -0.000000481 33 1 0.000002113 -0.000000551 0.000001287 34 1 0.000000097 -0.000000879 0.000001317 35 1 0.000000292 0.000001114 0.000002686 36 1 0.000001698 0.000001325 0.000000528 37 1 -0.000000194 -0.000000144 0.000000286 38 1 0.000000457 -0.000001471 -0.000000891 39 1 -0.000001402 -0.000002825 -0.000001864 40 1 -0.000000323 -0.000000731 -0.000001349 41 1 -0.000001280 -0.000000405 -0.000000687 42 1 -0.000000784 0.000001269 0.000000205 43 1 -0.000000675 0.000002028 0.000001031 44 1 0.000003333 0.000001031 0.000001056 45 1 -0.000000104 -0.000000104 0.000000660 46 1 -0.000002691 0.000000951 -0.000000403 47 1 -0.000001599 0.000001648 0.000000080 48 1 -0.000002320 0.000000499 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005560 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 0.000005319 RMS 0.000001071 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= -4.06D-10 DEPred=-1.68D-09 R= 2.42D-01 Trust test= 2.42D-01 RLast= 3.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00271 0.00309 0.00388 0.00570 Eigenvalues --- 0.00779 0.00860 0.00894 0.01394 0.01585 Eigenvalues --- 0.01645 0.01723 0.01828 0.01937 0.01966 Eigenvalues --- 0.02045 0.02092 0.02106 0.02132 0.02154 Eigenvalues --- 0.02204 0.02239 0.02280 0.02337 0.02354 Eigenvalues --- 0.02366 0.02447 0.02562 0.02691 0.02793 Eigenvalues --- 0.02945 0.03519 0.03626 0.04287 0.04424 Eigenvalues --- 0.04776 0.04972 0.05250 0.05334 0.05532 Eigenvalues --- 0.05673 0.05762 0.06569 0.06863 0.07081 Eigenvalues --- 0.07990 0.08349 0.08563 0.08979 0.11308 Eigenvalues --- 0.11856 0.12754 0.13322 0.13536 0.14206 Eigenvalues --- 0.14445 0.14778 0.15279 0.15426 0.15716 Eigenvalues --- 0.15753 0.15904 0.16053 0.16458 0.16615 Eigenvalues --- 0.17557 0.19022 0.19729 0.20099 0.20261 Eigenvalues --- 0.21074 0.21435 0.21982 0.22359 0.22497 Eigenvalues --- 0.22545 0.22911 0.23176 0.23606 0.24114 Eigenvalues --- 0.24466 0.24933 0.25941 0.26363 0.27076 Eigenvalues --- 0.28374 0.28462 0.29278 0.30356 0.30552 Eigenvalues --- 0.31039 0.31843 0.33030 0.33224 0.33873 Eigenvalues --- 0.34395 0.34500 0.34571 0.34803 0.35170 Eigenvalues --- 0.35288 0.35367 0.35489 0.35594 0.35734 Eigenvalues --- 0.35813 0.35882 0.36028 0.36369 0.36566 Eigenvalues --- 0.36671 0.37349 0.38963 0.39311 0.40089 Eigenvalues --- 0.40946 0.42168 0.42536 0.43247 0.44031 Eigenvalues --- 0.45222 0.46030 0.46249 0.46494 0.47447 Eigenvalues --- 0.47836 0.48395 0.49623 0.49957 0.50505 Eigenvalues --- 0.51365 0.52556 0.53290 0.54704 0.59640 Eigenvalues --- 0.61776 0.64843 1.28760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-7.23333964D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02520 0.00426 0.50074 0.47430 -0.00450 Iteration 1 RMS(Cart)= 0.00014338 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55561 0.00000 0.00001 0.00000 0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60716 0.00000 0.00001 0.00000 0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00001 0.00001 0.00000 0.00001 2.90171 R24 2.84686 0.00000 -0.00001 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71254 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 -0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00001 0.00000 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95447 0.00000 0.00001 0.00000 0.00001 1.95448 A16 1.90046 0.00000 -0.00002 0.00000 -0.00002 1.90045 A17 1.86045 0.00000 0.00001 0.00000 0.00001 1.86046 A18 1.93143 0.00000 0.00000 0.00000 -0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89703 0.00000 -0.00001 0.00000 -0.00001 1.89703 A21 1.91344 0.00000 0.00001 0.00000 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86972 A24 1.91496 0.00000 -0.00001 0.00000 -0.00001 1.91495 A25 1.90815 0.00000 -0.00002 0.00000 -0.00002 1.90813 A26 1.92756 0.00000 0.00001 0.00000 0.00002 1.92757 A27 1.94418 0.00000 0.00001 0.00000 0.00001 1.94419 A28 1.92661 0.00000 -0.00001 0.00000 -0.00001 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91480 0.00000 0.00001 0.00000 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88999 0.00000 -0.00001 0.00000 -0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 -0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00001 0.00000 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 -0.00001 0.00000 -0.00001 2.24736 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11335 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 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0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 A85 3.14180 0.00000 0.00002 0.00000 0.00002 3.14182 D1 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00028 D2 3.12758 0.00000 0.00000 -0.00001 0.00000 3.12758 D3 0.00804 0.00000 0.00001 0.00000 0.00001 0.00805 D4 -3.11318 0.00000 0.00002 0.00000 0.00002 -3.11316 D5 1.26606 0.00000 0.00003 0.00000 0.00002 1.26608 D6 -0.84726 0.00000 0.00003 -0.00001 0.00003 -0.84723 D7 -2.94836 0.00000 0.00001 -0.00001 0.00000 -2.94835 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08675 0.00000 0.00002 0.00000 0.00002 3.08677 D10 -0.00602 0.00000 0.00002 0.00000 0.00002 -0.00601 D11 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D12 -3.08142 0.00000 0.00000 0.00000 0.00000 -3.08142 D13 0.06784 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2.04363 0.00000 -0.00003 0.00000 -0.00004 2.04359 D51 -1.06620 0.00000 -0.00001 0.00000 -0.00002 -1.06622 D52 -2.13087 0.00000 -0.00006 0.00000 -0.00006 -2.13093 D53 1.04248 0.00000 -0.00003 0.00000 -0.00004 1.04245 D54 1.00726 0.00000 -0.00004 0.00000 -0.00003 1.00723 D55 3.10367 0.00000 -0.00004 0.00000 -0.00003 3.10364 D56 -1.08910 0.00000 -0.00004 0.00000 -0.00003 -1.08913 D57 -1.13133 0.00000 -0.00004 0.00001 -0.00004 -1.13136 D58 0.96509 0.00000 -0.00004 0.00001 -0.00004 0.96505 D59 3.05550 0.00000 -0.00004 0.00001 -0.00004 3.05546 D60 3.08523 0.00000 -0.00003 0.00001 -0.00003 3.08520 D61 -1.10155 0.00000 -0.00003 0.00001 -0.00003 -1.10157 D62 0.98887 0.00000 -0.00003 0.00001 -0.00003 0.98884 D63 2.36977 0.00000 -0.00009 0.00001 -0.00008 2.36969 D64 -0.78750 0.00000 -0.00007 0.00001 -0.00006 -0.78756 D65 -1.76444 0.00000 -0.00007 0.00001 -0.00006 -1.76450 D66 1.36148 0.00000 -0.00005 0.00000 -0.00004 1.36143 D67 0.30973 0.00000 -0.00008 0.00001 -0.00007 0.30966 D68 -2.84754 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3.13922 D87 -3.11608 0.00000 -0.00001 0.00000 -0.00001 -3.11609 D88 0.01586 0.00000 -0.00001 0.00000 0.00000 0.01586 D89 3.13787 0.00000 0.00002 0.00000 0.00002 3.13789 D90 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D91 0.00591 0.00000 0.00002 0.00000 0.00002 0.00593 D92 -3.13161 0.00000 -0.00001 0.00000 -0.00001 -3.13162 D93 -3.14145 0.00000 -0.00006 0.00000 -0.00006 -3.14151 D94 0.00331 0.00000 -0.00002 0.00000 -0.00002 0.00330 D95 -0.00393 0.00000 -0.00003 0.00000 -0.00003 -0.00395 D96 3.14083 0.00000 0.00001 0.00000 0.00002 3.14085 D97 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D98 -3.13502 0.00000 0.00002 0.00000 0.00002 -3.13501 D99 3.13837 0.00000 -0.00001 0.00000 -0.00001 3.13837 D100 0.00340 0.00000 -0.00002 0.00000 -0.00002 0.00337 D101 -3.10973 0.00000 0.00001 0.00000 0.00001 -3.10972 D102 0.02730 0.00000 0.00001 0.00000 0.00001 0.02732 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D104 3.13884 0.00000 -0.00001 0.00000 -0.00001 3.13883 D105 -0.02201 0.00000 -0.00003 0.00000 -0.00003 -0.02203 D106 3.10883 0.00000 -0.00001 0.00000 0.00000 3.10882 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14038 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13172 0.00000 0.00001 0.00000 0.00001 3.13174 D122 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000885 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-1.206481D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927894 6.677678 2 9 0 -2.006177 10.812522 2.835530 3 9 0 2.413175 9.468319 0.000847 4 8 0 1.073030 8.393382 4.472317 5 7 0 1.116863 11.170569 5.083989 6 7 0 2.152645 10.907526 5.912774 7 7 0 2.697540 12.553305 4.461014 8 7 0 -0.511492 7.358090 6.486374 9 7 0 3.790007 4.281199 11.978001 10 6 0 3.071313 11.761253 5.500734 11 6 0 1.461841 12.147082 4.227222 12 6 0 -0.104896 10.396307 5.145682 13 6 0 -0.064357 9.169077 4.193960 14 6 0 -1.365211 8.319709 4.372522 15 6 0 -1.374016 7.104570 3.433812 16 6 0 -1.499542 7.859476 5.800686 17 6 0 -2.209289 7.235585 8.040791 18 6 0 -0.891020 7.006881 7.765459 19 6 0 2.997882 4.743547 11.268004 20 6 0 0.109589 6.428522 8.681387 21 6 0 -0.108399 6.397957 10.064248 22 6 0 0.832852 5.842998 10.916280 23 6 0 2.017456 5.315501 10.389355 24 6 0 2.251137 5.348209 9.010229 25 6 0 1.300407 5.902001 8.167176 26 6 0 0.063029 9.652208 2.751846 27 6 0 1.188623 9.324932 1.997862 28 6 0 1.314192 9.798911 0.702245 29 6 0 0.354151 10.599536 0.106114 30 6 0 -0.774459 10.932165 0.846919 31 6 0 -0.898441 10.457621 2.141437 32 1 0 4.042952 11.818891 5.970661 33 1 0 0.791062 12.526720 3.470020 34 1 0 0.903505 7.945441 5.320815 35 1 0 -2.219674 8.957451 4.136192 36 1 0 -2.757834 7.021996 8.946004 37 1 0 -1.011516 6.825064 10.485980 38 1 0 0.658281 5.824822 11.985832 39 1 0 3.169731 4.939591 8.604971 40 1 0 1.475116 5.923587 7.098003 41 1 0 1.961688 8.704695 2.431004 42 1 0 0.486810 10.952861 -0.909170 43 1 0 -1.557584 11.555492 0.432316 44 1 0 -0.946565 11.044988 4.901398 45 1 0 -0.209756 10.061709 6.178067 46 1 0 -0.495101 6.482280 3.614977 47 1 0 -2.270845 6.503542 3.600139 48 1 0 -1.365169 7.427022 2.390254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904773 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648878 4.244152 4.790149 0.000000 5 N 5.472196 3.864861 5.515108 2.844087 0.000000 6 N 5.994990 5.174385 6.090162 3.092152 1.352375 7 N 7.660882 5.272331 5.430570 4.465884 2.190570 8 N 2.553165 5.243648 7.420836 2.763867 4.376439 9 N 9.348776 12.642733 13.124561 8.979270 10.106260 10 C 7.270110 5.812427 5.994952 4.048868 2.083856 11 C 6.606889 3.967998 5.093433 3.781734 1.344112 12 C 4.096417 3.020747 5.802687 2.419223 1.447751 13 C 4.035561 2.883905 4.879540 1.404576 2.488655 14 C 2.848970 2.997882 5.891269 2.441394 3.846333 15 C 3.717702 3.808738 5.631641 2.954244 5.045781 16 C 1.733180 4.215366 7.178848 2.944103 4.280486 17 C 1.717968 6.319057 9.539024 4.984789 5.940544 18 C 2.539573 6.326981 8.790084 4.077335 5.343984 19 C 8.191497 11.531683 12.231688 7.950328 9.115201 20 C 3.986025 7.607232 9.481491 4.743961 6.036794 21 C 4.704243 8.680110 10.819312 6.053692 7.005859 22 C 6.078562 9.902261 11.609783 6.934464 7.904384 23 C 6.760533 10.171880 11.194802 6.736218 7.952345 24 C 6.292495 9.279567 9.908104 5.590497 7.113495 25 C 4.975473 7.967005 8.980301 4.462136 6.107171 26 C 5.265369 2.373804 3.622844 2.358975 2.975715 27 C 6.429426 3.622342 2.346947 2.646521 3.596624 28 C 7.599838 4.074698 1.344996 4.030771 4.595657 29 C 7.843842 3.614723 2.351662 4.944455 5.068240 30 C 6.924223 2.342225 3.608281 4.796055 4.646149 31 C 5.600335 1.354548 4.065421 3.685211 3.637081 32 H 8.071117 6.887219 6.619671 4.774891 3.125460 33 H 6.764365 3.341497 4.901044 4.262463 2.133118 34 H 4.125937 4.781532 5.735880 0.974340 3.240842 35 H 2.849037 2.275653 6.231000 3.357536 4.114449 36 H 2.453816 7.229867 10.617894 6.047321 6.865791 37 H 4.432300 8.684386 11.342545 6.555082 7.252235 38 H 6.777207 10.756604 12.648898 7.951253 8.742010 39 H 7.114943 9.724597 9.752574 5.779589 7.445580 40 H 4.914986 7.361370 7.988411 3.627091 5.631644 41 H 6.571574 4.511156 2.587011 2.248019 3.719219 42 H 8.878009 4.500828 2.596705 5.987903 6.030118 43 H 7.363704 2.555127 4.506593 5.765473 5.379488 44 H 4.130245 2.333373 6.147288 3.360638 2.075294 45 H 3.542409 3.868256 6.737205 2.708955 2.046092 46 H 4.208198 4.652084 5.516923 2.616558 5.170733 47 H 3.467187 4.384289 6.609453 3.938742 5.954790 48 H 4.613283 3.474302 4.914473 3.348679 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474945 6.433524 0.000000 9 N 9.131053 11.230597 7.624180 0.000000 10 C 1.320067 1.359437 5.761581 9.920822 0.000000 11 C 2.203360 1.321600 5.650863 11.285701 2.088323 12 C 2.438497 3.602091 3.345674 9.962198 3.475262 13 C 3.300246 4.376345 2.955464 9.966884 4.273109 14 C 4.630819 5.868314 2.474251 10.036391 5.727114 15 C 5.748483 6.879057 3.182193 10.375052 6.761495 16 C 4.758323 6.437565 1.302996 8.884965 6.017188 17 C 6.085892 8.072789 2.305154 7.760255 7.403940 18 C 5.283121 7.386470 1.379655 6.861987 6.590381 19 C 8.208992 10.364249 6.481939 1.159880 9.083777 20 C 5.648077 7.875406 2.463315 5.387405 6.879418 21 C 6.533243 8.783953 3.726328 4.831219 7.726653 22 C 7.240605 9.496091 4.871019 3.508736 8.328541 23 C 7.164412 9.380488 5.079469 2.595287 8.158245 24 C 6.364741 8.532763 4.247539 3.509174 7.356384 25 C 5.555530 7.741283 2.868496 4.831924 6.676590 26 C 3.991714 4.275309 4.420379 11.307521 4.588488 27 C 4.331336 4.332013 5.187060 11.480836 4.663720 28 C 5.392740 4.860934 6.538109 12.795213 5.473916 29 C 6.086603 5.317315 7.208608 13.880496 6.150974 30 C 5.850763 5.267309 6.681812 13.746661 6.093877 31 C 4.871808 4.764809 5.351195 12.525482 5.361275 32 H 2.099332 2.151403 6.395910 9.642038 1.080850 33 H 3.231524 2.148821 6.124523 12.221621 3.147901 34 H 3.268748 5.018987 1.925027 8.128756 4.392287 35 H 5.106487 6.100382 3.316503 10.930578 6.141483 36 H 6.957775 8.970597 3.347953 7.718755 8.264950 37 H 6.898741 9.103299 4.065832 5.634891 8.117151 38 H 8.059097 10.298250 5.827806 3.491495 9.117041 39 H 6.625604 8.681244 4.887637 3.492213 7.495402 40 H 5.167539 7.238867 2.525570 5.645400 6.259190 41 H 4.124518 4.412960 4.937205 10.679664 4.471807 42 H 7.022533 6.023920 8.283299 14.882921 6.958449 43 H 6.649893 5.944082 7.440706 14.656565 6.867159 44 H 3.262956 3.968433 4.036663 10.874845 4.124995 45 H 2.523237 4.196271 2.737819 9.113267 3.756679 46 H 5.645638 6.911301 3.002038 9.651273 6.644016 47 H 6.656622 7.875633 3.486535 10.576450 7.732687 48 H 6.074296 6.860935 4.184700 11.331237 6.938517 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346476 1.553548 0.000000 14 C 4.760475 2.549202 1.563820 0.000000 15 C 5.839393 3.921313 2.560316 1.535518 0.000000 16 C 5.443265 2.968093 2.521186 1.506490 2.487515 17 C 7.221032 4.774965 4.810118 3.917141 4.683919 18 C 6.669088 4.355390 4.256063 3.668842 4.359586 19 C 10.331717 8.891780 8.888461 8.909164 9.276987 20 C 7.373608 5.318884 5.260980 4.931323 5.495013 21 C 8.342000 6.338698 6.491635 6.137463 6.787029 22 C 9.213066 7.410249 7.553633 7.333918 7.902477 23 C 9.216892 7.603622 7.587287 7.527947 7.942444 24 C 8.350139 6.780037 6.569399 6.589091 6.879168 25 C 7.385820 5.594916 5.321919 5.229746 5.568073 26 C 3.218354 2.512436 1.526215 2.538112 3.003437 27 C 3.606830 3.567885 2.533198 3.629263 3.682266 28 C 4.238062 4.702641 3.806463 4.778930 4.684805 29 C 4.539318 5.064511 4.351074 5.133814 5.125907 30 C 4.231254 4.383472 3.849078 4.427617 4.658538 31 C 3.574312 3.107887 2.562984 3.125104 3.624825 32 H 3.132000 4.461948 5.200785 6.636758 7.616033 33 H 1.080474 2.854689 3.539717 4.812792 5.838544 34 H 4.377382 2.655991 1.924538 2.487250 3.074889 35 H 4.871918 2.749847 2.166452 1.092095 2.154447 36 H 8.144879 5.732931 5.869131 4.953807 5.683839 37 H 8.579826 6.488028 6.780931 6.303447 7.067008 38 H 10.040553 8.262479 8.509967 8.263261 8.882851 39 H 8.604040 7.243314 6.914109 7.064313 7.216207 40 H 6.853718 5.129641 4.619162 4.608374 4.789422 41 H 3.914879 3.808122 2.725531 3.871171 3.833138 42 H 5.362776 6.109100 5.433930 6.185445 6.093727 43 H 4.885511 5.066540 4.698368 5.102207 5.371535 44 H 2.733047 1.090353 2.190389 2.807511 4.226514 45 H 3.308898 1.090307 2.180508 2.762180 4.198941 46 H 6.024488 4.220773 2.782021 2.169588 1.092042 47 H 6.795272 4.715258 3.510882 2.171454 1.092338 48 H 5.800466 4.242325 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716914 3.034755 2.503541 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420887 23 C 6.316404 5.202677 4.266712 1.435407 2.792119 24 C 5.538522 4.939373 3.764811 2.453731 2.421042 25 C 4.155923 3.756646 2.486863 3.720023 1.399888 26 C 3.866644 6.243111 5.748415 10.258327 6.749354 27 C 4.882136 7.240730 6.554651 10.497526 7.363628 28 C 6.137801 8.534625 7.908690 11.833291 8.745130 29 C 6.585761 8.991468 8.551209 12.879042 9.538998 30 C 5.874263 8.214331 7.955353 12.693643 9.079826 31 C 4.527889 6.848519 6.598278 11.451035 7.747303 32 H 6.813596 8.023880 7.121855 8.900253 7.202462 33 H 5.697547 7.608559 7.193665 11.236388 8.050514 34 H 2.451999 4.194241 3.174508 7.071606 3.771577 35 H 2.120065 4.267414 4.329159 9.789924 5.699100 36 H 3.489656 1.079783 2.208826 6.611451 2.940126 37 H 4.822879 2.753568 2.729252 4.584709 2.161175 38 H 6.859450 5.077062 4.648565 2.675475 3.403656 39 H 6.179955 5.875690 4.633375 2.675764 3.404001 40 H 3.778795 4.023062 2.686564 4.593498 2.150984 41 H 4.904004 7.143182 6.283066 9.739455 6.904964 42 H 7.650933 10.059269 9.629037 13.897649 10.610878 43 H 6.517921 8.773552 8.655007 13.585544 9.854565 44 H 3.355889 5.095274 4.950983 9.787773 6.059335 45 H 2.579883 3.931267 3.509403 8.029898 4.423646 46 H 2.771803 4.805594 4.202196 8.590283 5.102652 47 H 2.697382 4.501007 4.416690 9.468539 5.611700 48 H 3.440366 5.716446 5.412408 10.249474 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005670 9.042161 8.997686 7.904402 6.702310 27 C 8.678481 9.580637 9.337005 8.131208 7.056159 28 C 10.061677 10.963915 10.697460 9.471494 8.420884 29 C 10.818117 11.820046 11.680439 10.509912 9.377791 30 C 10.293776 11.396276 11.419273 10.342844 9.121063 31 C 8.937335 10.064292 10.147512 9.121745 7.867537 32 H 7.961010 8.394949 8.119210 7.370163 6.881556 33 H 9.047354 10.006032 10.068909 9.184594 8.136929 34 H 5.091052 5.977833 5.817866 4.708875 3.526323 35 H 6.793404 8.061471 8.385649 7.534654 6.162432 36 H 2.942686 4.262047 5.272454 5.281617 4.281388 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238490 9.025713 8.650150 7.391616 6.418416 42 H 11.896105 12.886881 12.719252 11.529069 10.418886 43 H 11.021543 12.176217 12.282549 11.252435 9.997906 44 H 6.996602 8.148977 8.469363 7.717583 6.493420 45 H 5.341887 6.429247 6.724724 6.024469 4.851837 46 H 6.461404 7.448568 7.318915 6.159276 4.927788 47 H 6.817039 7.974658 8.117537 7.145081 5.828681 48 H 7.844019 8.946147 8.937913 7.824526 6.542462 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558333 5.490916 6.267588 7.034699 7.088474 33 H 3.051004 3.546371 3.921121 3.901384 3.445884 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758593 4.040295 4.998826 5.055942 4.099691 36 H 7.296771 8.315931 9.604802 10.031296 9.209689 37 H 8.304470 9.118010 10.486856 11.128940 10.480266 38 H 10.013476 10.596772 11.980941 12.806955 12.337467 39 H 8.131385 8.173732 9.460924 10.592121 10.566690 40 H 5.897939 6.136991 7.479956 8.485727 8.320006 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753124 3.993512 4.929160 4.988491 4.059698 45 H 3.461371 4.469050 5.690000 6.121753 5.431180 46 H 3.332409 3.678405 4.770492 5.475869 5.248016 47 H 4.010071 4.742938 5.666546 5.989657 5.425136 48 H 2.668699 3.205915 3.956540 4.270621 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983408 4.162813 0.000000 34 H 4.434693 5.028125 4.942288 0.000000 35 H 2.824042 7.125559 4.716779 3.490235 0.000000 36 H 7.846209 8.838187 8.537157 5.234516 5.212475 37 H 9.101629 8.418673 9.218561 5.621520 6.806359 38 H 10.990829 9.141506 10.837534 6.998544 8.928205 39 H 9.422098 7.418010 9.465216 4.995657 8.072104 40 H 7.124519 6.528345 7.565155 2.751914 5.623889 41 H 3.367036 5.153547 4.130108 3.169736 4.522757 42 H 3.386796 7.792832 4.663358 6.930434 6.063200 43 H 2.135623 7.880904 3.960690 6.556436 4.572404 44 H 2.822180 5.161156 2.695129 3.633987 2.562061 45 H 4.114050 4.606107 3.796239 2.540241 3.070571 46 H 4.258795 7.390710 6.181464 2.647041 3.061419 47 H 4.432386 8.586987 6.758024 3.887969 2.512298 48 H 3.076406 7.832982 5.641113 3.742169 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336650 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291958 4.957422 4.303631 0.000000 40 H 4.747576 4.298185 4.956597 2.472027 0.000000 41 H 8.218916 8.789516 10.064159 7.331661 5.454557 42 H 11.095218 12.212007 13.878302 11.570495 9.507111 43 H 9.719880 11.124356 13.085655 11.528657 9.238344 44 H 5.985315 6.999966 8.945103 8.242343 6.076048 45 H 4.836738 5.447643 7.241191 6.599007 4.561703 46 H 5.816451 6.898904 8.475480 6.380511 4.040466 47 H 5.392979 7.007431 8.908439 7.556067 5.157870 48 H 6.714270 8.125774 9.936625 8.085501 5.700038 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476355 5.985462 4.539455 0.000000 45 H 4.538406 7.176926 6.087830 1.771894 0.000000 46 H 3.518059 6.435693 6.082407 4.762038 4.411708 47 H 4.911852 6.909050 6.005501 4.906295 4.853283 48 H 3.563999 5.171805 4.573271 4.423885 4.756478 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666978058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242410846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000133 0.000046 -0.000046 Rot= 1.000000 -0.000002 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3630. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3639 3579. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3630. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 0.000001965 0.000001265 2 9 0.000000407 0.000001853 0.000001258 3 9 -0.000001591 -0.000000585 -0.000000711 4 8 -0.000000518 -0.000000303 -0.000000388 5 7 0.000001519 -0.000000520 -0.000000027 6 7 0.000001746 -0.000001187 -0.000000451 7 7 0.000002044 -0.000001484 -0.000000397 8 7 -0.000000291 0.000000463 0.000000223 9 7 0.000000003 -0.000003099 -0.000001918 10 6 0.000002172 -0.000001745 -0.000000617 11 6 0.000001806 -0.000000530 -0.000000051 12 6 0.000001049 0.000000332 0.000000483 13 6 0.000000087 0.000000501 0.000000382 14 6 -0.000000505 0.000001229 0.000000681 15 6 -0.000001746 0.000001338 0.000000496 16 6 -0.000000361 0.000001130 0.000000706 17 6 0.000000204 0.000001246 0.000000857 18 6 -0.000000014 0.000000432 0.000000323 19 6 -0.000000042 -0.000002541 -0.000001482 20 6 -0.000000082 -0.000000272 -0.000000064 21 6 0.000000516 -0.000000284 -0.000000230 22 6 0.000000424 -0.000001057 -0.000000629 23 6 -0.000000107 -0.000001678 -0.000001196 24 6 -0.000000637 -0.000001664 -0.000001287 25 6 -0.000000624 -0.000001036 -0.000000756 26 6 -0.000000268 0.000000429 0.000000229 27 6 -0.000000922 -0.000000128 -0.000000196 28 6 -0.000001141 -0.000000003 -0.000000263 29 6 -0.000000768 0.000000682 0.000000269 30 6 -0.000000395 0.000001321 0.000000896 31 6 -0.000000199 0.000001320 0.000000619 32 1 0.000002365 -0.000002460 -0.000001045 33 1 0.000001775 -0.000000053 0.000000363 34 1 -0.000000438 -0.000000335 -0.000000301 35 1 -0.000000261 0.000001826 0.000001062 36 1 0.000000447 0.000001488 0.000001092 37 1 0.000000932 0.000000159 0.000000297 38 1 0.000000906 -0.000001099 -0.000000461 39 1 -0.000000999 -0.000002211 -0.000001631 40 1 -0.000000998 -0.000000916 -0.000000835 41 1 -0.000001139 -0.000000619 -0.000000641 42 1 -0.000001014 0.000000745 0.000000236 43 1 -0.000000085 0.000001897 0.000001196 44 1 0.000001366 0.000000923 0.000000840 45 1 0.000001283 0.000000275 0.000000406 46 1 -0.000002069 0.000000807 0.000000077 47 1 -0.000002041 0.000001926 0.000000788 48 1 -0.000001936 0.000001519 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000333 RMS 0.000000062 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= -1.22D-09 DEPred=-1.21D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00211 0.00254 0.00394 0.00554 Eigenvalues --- 0.00662 0.00901 0.01042 0.01249 0.01445 Eigenvalues --- 0.01566 0.01697 0.01739 0.01900 0.01960 Eigenvalues --- 0.02013 0.02080 0.02102 0.02146 0.02154 Eigenvalues --- 0.02188 0.02218 0.02274 0.02298 0.02351 Eigenvalues --- 0.02405 0.02472 0.02499 0.02800 0.02866 Eigenvalues --- 0.02980 0.03152 0.03742 0.04027 0.04323 Eigenvalues --- 0.04888 0.04943 0.05171 0.05309 0.05505 Eigenvalues --- 0.05604 0.05908 0.06338 0.06585 0.06746 Eigenvalues --- 0.08104 0.08158 0.08803 0.09450 0.10767 Eigenvalues --- 0.11681 0.12216 0.13262 0.13671 0.13986 Eigenvalues --- 0.14531 0.14643 0.15048 0.15293 0.15649 Eigenvalues --- 0.15813 0.15873 0.15985 0.16086 0.16899 Eigenvalues --- 0.17671 0.18308 0.19522 0.19772 0.20159 Eigenvalues --- 0.20897 0.21291 0.21899 0.22229 0.22464 Eigenvalues --- 0.22659 0.22842 0.23456 0.23533 0.23880 Eigenvalues --- 0.24444 0.24842 0.25318 0.26275 0.27027 Eigenvalues --- 0.27733 0.28436 0.29979 0.30635 0.30912 Eigenvalues --- 0.31181 0.32103 0.32921 0.33495 0.33963 Eigenvalues --- 0.34473 0.34555 0.34622 0.34940 0.35159 Eigenvalues --- 0.35170 0.35422 0.35530 0.35620 0.35716 Eigenvalues --- 0.35816 0.36072 0.36285 0.36348 0.36687 Eigenvalues --- 0.37068 0.37634 0.38154 0.39359 0.40114 Eigenvalues --- 0.41620 0.41944 0.42822 0.43776 0.43940 Eigenvalues --- 0.45024 0.46157 0.46464 0.47254 0.47668 Eigenvalues --- 0.48230 0.49028 0.50198 0.51367 0.51749 Eigenvalues --- 0.51982 0.54072 0.54547 0.56743 0.58835 Eigenvalues --- 0.62021 0.64831 1.30476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-2.92738732D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43937 0.02283 0.00563 0.14622 0.38594 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 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 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.446178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927870 6.677675 2 9 0 -2.006166 10.812546 2.835543 3 9 0 2.413164 9.468305 0.000844 4 8 0 1.073027 8.393386 4.472321 5 7 0 1.116870 11.170575 5.083988 6 7 0 2.152658 10.907529 5.912765 7 7 0 2.697556 12.553289 4.460989 8 7 0 -0.511492 7.358093 6.486377 9 7 0 3.790013 4.281224 11.978010 10 6 0 3.071331 11.761246 5.500714 11 6 0 1.461852 12.147076 4.227209 12 6 0 -0.104892 10.396318 5.145682 13 6 0 -0.064358 9.169083 4.193964 14 6 0 -1.365213 8.319720 4.372529 15 6 0 -1.374023 7.104582 3.433815 16 6 0 -1.499541 7.859476 5.800690 17 6 0 -2.209297 7.235549 8.040785 18 6 0 -0.891024 7.006863 7.765455 19 6 0 2.997884 4.743564 11.268014 20 6 0 0.109585 6.428507 8.681386 21 6 0 -0.108415 6.397929 10.064245 22 6 0 0.832837 5.842977 10.916280 23 6 0 2.017455 5.315508 10.389361 24 6 0 2.251150 5.348234 9.010239 25 6 0 1.300417 5.902013 8.167181 26 6 0 0.063028 9.652209 2.751849 27 6 0 1.188616 9.324924 1.997863 28 6 0 1.314184 9.798901 0.702244 29 6 0 0.354147 10.599532 0.106116 30 6 0 -0.774458 10.932170 0.846924 31 6 0 -0.898438 10.457629 2.141444 32 1 0 4.042972 11.818883 5.970638 33 1 0 0.791072 12.526713 3.470007 34 1 0 0.903505 7.945454 5.320824 35 1 0 -2.219674 8.957466 4.136205 36 1 0 -2.757843 7.021944 8.945993 37 1 0 -1.011544 6.825019 10.485971 38 1 0 0.658257 5.824789 11.985831 39 1 0 3.169757 4.939640 8.604987 40 1 0 1.475138 5.923616 7.098010 41 1 0 1.961678 8.704684 2.431004 42 1 0 0.486805 10.952855 -0.909168 43 1 0 -1.557579 11.555504 0.432323 44 1 0 -0.946554 11.045004 4.901385 45 1 0 -0.209762 10.061728 6.178067 46 1 0 -0.495108 6.482293 3.614979 47 1 0 -2.270852 6.503554 3.600144 48 1 0 -1.365179 7.427034 2.390257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904793 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648881 4.244151 4.790149 0.000000 5 N 5.472223 3.864848 5.515112 2.844088 0.000000 6 N 5.995020 5.174373 6.090160 3.092151 1.352376 7 N 7.660910 5.272311 5.430553 4.465873 2.190569 8 N 2.553165 5.243652 7.420832 2.763866 4.376445 9 N 9.348773 12.642728 13.124558 8.979268 10.106255 10 C 7.270142 5.812413 5.994943 4.048863 2.083859 11 C 6.606916 3.967978 5.093425 3.781727 1.344113 12 C 4.096445 3.020733 5.802687 2.419224 1.447751 13 C 4.035569 2.883904 4.879540 1.404576 2.488656 14 C 2.848969 2.997888 5.891266 2.441394 3.846335 15 C 3.717689 3.808744 5.631630 2.954245 5.045782 16 C 1.733181 4.215376 7.178845 2.944102 4.280496 17 C 1.717969 6.319075 9.539025 4.984794 5.940577 18 C 2.539571 6.326990 8.790082 4.077336 5.344006 19 C 8.191494 11.531679 12.231689 7.950328 9.115199 20 C 3.986024 7.607239 9.481491 4.743964 6.036812 21 C 4.704239 8.680118 10.819317 6.053699 7.005886 22 C 6.078557 9.902266 11.609788 6.934470 7.904404 23 C 6.760529 10.171879 11.194803 6.736219 7.952348 24 C 6.292495 9.279565 9.908099 5.590493 7.113486 25 C 4.975474 7.967007 8.980296 4.462133 6.107169 26 C 5.265375 2.373805 3.622843 2.358974 2.975717 27 C 6.429426 3.622342 2.346947 2.646520 3.596629 28 C 7.599838 4.074698 1.344996 4.030770 4.595661 29 C 7.843847 3.614724 2.351660 4.944453 5.068240 30 C 6.924232 2.342225 3.608281 4.796054 4.646146 31 C 5.600345 1.354548 4.065420 3.685209 3.637077 32 H 8.071149 6.887206 6.619663 4.774888 3.125463 33 H 6.764390 3.341475 4.901034 4.262456 2.133118 34 H 4.125938 4.781530 5.735881 0.974340 3.240837 35 H 2.849039 2.275660 6.231000 3.357536 4.114447 36 H 2.453818 7.229888 10.617895 6.047327 6.865830 37 H 4.432290 8.684394 11.342552 6.555090 7.252270 38 H 6.777201 10.756609 12.648906 7.951261 8.742035 39 H 7.114946 9.724592 9.752564 5.779581 7.445557 40 H 4.914990 7.361369 7.988397 3.627079 5.631627 41 H 6.571571 4.511155 2.587013 2.248017 3.719226 42 H 8.878013 4.500829 2.596704 5.987902 6.030117 43 H 7.363716 2.555129 4.506592 5.765472 5.379483 44 H 4.130289 2.333349 6.147276 3.360638 2.075291 45 H 3.542434 3.868238 6.737209 2.708964 2.046095 46 H 4.208181 4.652087 5.516909 2.616555 5.170730 47 H 3.467165 4.384301 6.609442 3.938742 5.954792 48 H 4.613273 3.474311 4.914464 3.348683 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474954 6.433525 0.000000 9 N 9.131048 11.230589 7.624179 0.000000 10 C 1.320068 1.359437 5.761589 9.920816 0.000000 11 C 2.203359 1.321600 5.650866 11.285694 2.088326 12 C 2.438501 3.602089 3.345684 9.962197 3.475265 13 C 3.300247 4.376336 2.955464 9.966881 4.273107 14 C 4.630821 5.868307 2.474252 10.036391 5.727114 15 C 5.748485 6.879044 3.182195 10.375061 6.761491 16 C 4.758334 6.437570 1.302994 8.884962 6.017198 17 C 6.085930 8.072825 2.305155 7.760251 7.403980 18 C 5.283148 7.386491 1.379655 6.861985 6.590407 19 C 8.208993 10.364246 6.481939 1.159880 9.083777 20 C 5.648101 7.875424 2.463317 5.387402 6.879442 21 C 6.533279 8.783986 3.726329 4.831219 7.726692 22 C 7.240633 9.496117 4.871020 3.508737 8.328572 23 C 7.164419 9.380491 5.079470 2.595286 8.158252 24 C 6.364731 8.532747 4.247541 3.509170 7.356370 25 C 5.555529 7.741275 2.868499 4.831921 6.676586 26 C 3.991713 4.275297 4.420378 11.307517 4.588484 27 C 4.331336 4.332001 5.187056 11.480832 4.663716 28 C 5.392738 4.860919 6.538106 12.795209 5.473909 29 C 6.086599 5.317298 7.208605 13.880492 6.150964 30 C 5.850757 5.267293 6.681812 13.746656 6.093868 31 C 4.871803 4.764794 5.351196 12.525478 5.361267 32 H 2.099334 2.151403 6.395918 9.642034 1.080850 33 H 3.231523 2.148822 6.124524 12.221614 3.147903 34 H 3.268741 5.018972 1.925025 8.128754 4.392278 35 H 5.106486 6.100376 3.316503 10.930576 6.141482 36 H 6.957820 8.970642 3.347955 7.718750 8.264998 37 H 6.898788 9.103346 4.065830 5.634893 8.117203 38 H 8.059132 10.298286 5.827806 3.491497 9.117082 39 H 6.625575 8.681206 4.887639 3.492208 7.495366 40 H 5.167517 7.238837 2.525573 5.645396 6.259163 41 H 4.124520 4.412949 4.937198 10.679659 4.471803 42 H 7.022528 6.023902 8.283297 14.882917 6.958439 43 H 6.649885 5.944064 7.440707 14.656561 6.867148 44 H 3.262959 3.968427 4.036681 10.874852 4.124996 45 H 2.523250 4.196276 2.737834 9.113274 3.756693 46 H 5.645636 6.911283 3.002037 9.651283 6.644007 47 H 6.656625 7.875623 3.486535 10.576458 7.732685 48 H 6.074297 6.860921 4.184703 11.331246 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346470 1.553549 0.000000 14 C 4.760470 2.549203 1.563819 0.000000 15 C 5.839384 3.921314 2.560315 1.535519 0.000000 16 C 5.443272 2.968106 2.521188 1.506491 2.487512 17 C 7.221066 4.774997 4.810129 3.917142 4.683909 18 C 6.669108 4.355413 4.256068 3.668841 4.359580 19 C 10.331715 8.891783 8.888460 8.909165 9.276996 20 C 7.373626 5.318903 5.260985 4.931325 5.495014 21 C 8.342028 6.338722 6.491644 6.137464 6.787027 22 C 9.213089 7.410267 7.553639 7.333919 7.902478 23 C 9.216895 7.603629 7.587287 7.527949 7.942451 24 C 8.350127 6.780036 6.569396 6.589095 6.879182 25 C 7.385815 5.594920 5.321918 5.229749 5.568084 26 C 3.218347 2.512435 1.526215 2.538110 3.003430 27 C 3.606824 3.567886 2.533198 3.629258 3.682254 28 C 4.238055 4.702639 3.806462 4.778926 4.684793 29 C 4.539307 5.064508 4.351073 5.133812 5.125898 30 C 4.231241 4.383466 3.849077 4.427615 4.658531 31 C 3.574300 3.107880 2.562983 3.125104 3.624820 32 H 3.132002 4.461952 5.200785 6.636759 7.616031 33 H 1.080474 2.854684 3.539711 4.812786 5.838531 34 H 4.377371 2.655989 1.924536 2.487252 3.074898 35 H 4.871912 2.749844 2.166451 1.092096 2.154450 36 H 8.144921 5.732967 5.869144 4.953808 5.683827 37 H 8.579865 6.488058 6.780940 6.303443 7.066998 38 H 10.040583 8.262501 8.509974 8.263261 8.882849 39 H 8.604012 7.243304 6.914102 7.064318 7.216227 40 H 6.853695 5.129634 4.619154 4.608379 4.789439 41 H 3.914875 3.808124 2.725530 3.871165 3.833126 42 H 5.362765 6.109096 5.433929 6.185442 6.093717 43 H 4.885496 5.066533 4.698368 5.102208 5.371531 44 H 2.733038 1.090353 2.190387 2.807515 4.226514 45 H 3.308900 1.090307 2.180509 2.762179 4.198944 46 H 6.024474 4.220772 2.782016 2.169586 1.092042 47 H 6.795266 4.715261 3.510881 2.171455 1.092338 48 H 5.800456 4.242327 2.824931 2.174003 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226554 1.365997 0.000000 19 C 7.734816 6.613602 5.702109 0.000000 20 C 3.596577 2.537499 1.474667 4.227523 0.000000 21 C 4.716911 3.034750 2.503540 3.719553 1.400271 22 C 5.972898 4.411611 3.775450 2.453539 2.420886 23 C 6.316402 5.202673 4.266710 1.435406 2.792116 24 C 5.538522 4.939372 3.764810 2.453729 2.421041 25 C 4.155924 3.756646 2.486864 3.720022 1.399887 26 C 3.866645 6.243119 5.748418 10.258325 6.749358 27 C 4.882133 7.240732 6.554649 10.497524 7.363628 28 C 6.137798 8.534627 7.908689 11.833291 8.745131 29 C 6.585761 8.991473 8.551210 12.879040 9.539000 30 C 5.874265 8.214341 7.955356 12.693641 9.079830 31 C 4.527892 6.848530 6.598283 11.451033 7.747308 32 H 6.813607 8.023922 7.121883 8.900255 7.202489 33 H 5.697552 7.608590 7.193682 11.236385 8.050529 34 H 2.451998 4.194244 3.174509 7.071605 3.771580 35 H 2.120067 4.267417 4.329159 9.789923 5.699101 36 H 3.489658 1.079783 2.208826 6.611444 2.940124 37 H 4.822873 2.753559 2.729249 4.584709 2.161175 38 H 6.859447 5.077057 4.648564 2.675474 3.403656 39 H 6.179957 5.875691 4.633375 2.675762 3.404000 40 H 3.778798 4.023065 2.686565 4.593497 2.150984 41 H 4.903998 7.143180 6.283062 9.739453 6.904962 42 H 7.650933 10.059274 9.629037 13.897647 10.610879 43 H 6.517926 8.773564 8.655013 13.585543 9.854571 44 H 3.355910 5.095321 4.951016 9.787783 6.059363 45 H 2.579895 3.931303 3.509433 8.029908 4.423673 46 H 2.771796 4.805580 4.202187 8.590292 5.102649 47 H 2.697378 4.500988 4.416680 9.468546 5.611696 48 H 3.440366 5.716438 5.412405 10.249483 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414455 2.789204 2.407533 1.386114 0.000000 26 C 8.005677 9.042167 8.997686 7.904399 6.702307 27 C 8.678486 9.580642 9.337004 8.131203 7.056154 28 C 10.061683 10.963920 10.697460 9.471489 8.420879 29 C 10.818123 11.820051 11.680439 10.509907 9.377787 30 C 10.293783 11.396281 11.419272 10.342841 9.121061 31 C 8.937342 10.064297 10.147511 9.121742 7.867535 32 H 7.961054 8.394986 8.119220 7.370149 6.881553 33 H 9.047378 10.006051 10.068911 9.184583 8.136924 34 H 5.091057 5.977837 5.817867 4.708872 3.526321 35 H 6.793402 8.061469 8.385648 7.534656 6.162435 36 H 2.942678 4.262039 5.272448 5.281614 4.281386 37 H 1.084389 2.133380 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157661 3.408601 3.873038 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395757 3.872756 3.390707 2.142400 1.083569 41 H 8.238493 9.025716 8.650149 7.391608 6.418408 42 H 11.896111 12.886886 12.719251 11.529064 10.418882 43 H 11.021551 12.176223 12.282550 11.252433 9.997906 44 H 6.996636 8.149005 8.469378 7.717589 6.493432 45 H 5.341917 6.429271 6.724738 6.024476 4.851850 46 H 6.461400 7.448568 7.318922 6.159290 4.927797 47 H 6.817030 7.974653 8.117542 7.145095 5.828691 48 H 7.844018 8.946149 8.937921 7.824539 6.542473 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405783 1.385298 0.000000 29 C 2.825257 2.428924 1.384936 0.000000 30 C 2.443036 2.785958 2.380684 1.390394 0.000000 31 C 1.394888 2.378956 2.720462 2.394090 1.384320 32 H 5.558330 5.490912 6.267582 7.034690 7.088465 33 H 3.050995 3.546364 3.921111 3.901371 3.445869 34 H 3.196724 3.609196 4.993516 5.876998 5.634875 35 H 2.758593 4.040294 4.998825 5.055943 4.099692 36 H 7.296782 8.315934 9.604805 10.031303 9.209701 37 H 8.304478 9.118016 10.486863 11.128947 10.480274 38 H 10.013484 10.596779 11.980949 12.806962 12.337474 39 H 8.131377 8.173721 9.460915 10.592112 10.566683 40 H 5.897930 6.136978 7.479944 8.485717 8.319999 41 H 2.146070 1.081635 2.145966 3.402897 3.867486 42 H 3.908237 3.404927 2.147747 1.083161 2.162192 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753115 3.993503 4.929148 4.988475 4.059680 45 H 3.461371 4.469054 5.690002 6.121750 5.431173 46 H 3.332398 3.678389 4.770477 5.475857 5.248006 47 H 4.010066 4.742927 5.666535 5.989649 5.425132 48 H 2.668694 3.205905 3.956529 4.270612 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397912 0.000000 33 H 2.983393 4.162815 0.000000 34 H 4.434691 5.028118 4.942277 0.000000 35 H 2.824044 7.125559 4.716772 3.490235 0.000000 36 H 7.846222 8.838238 8.537195 5.234519 5.212479 37 H 9.101637 8.418732 9.218595 5.621524 6.806354 38 H 10.990836 9.141553 10.837559 6.998549 8.928202 39 H 9.422091 7.417970 9.465191 4.995652 8.072107 40 H 7.124513 6.528317 7.565134 2.751905 5.623893 41 H 3.367035 5.153545 4.130103 3.169735 4.522755 42 H 3.386795 7.792821 4.663345 6.930433 6.063200 43 H 2.135624 7.880893 3.960673 6.556435 4.572408 44 H 2.822163 5.161158 2.695116 3.633987 2.562061 45 H 4.114042 4.606123 3.796237 2.540246 3.070561 46 H 4.258788 7.390703 6.181447 2.647049 3.061419 47 H 4.432385 8.586987 6.758015 3.887976 2.512303 48 H 3.076404 7.832979 5.641100 3.742180 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726895 2.457290 0.000000 39 H 6.291957 4.957422 4.303630 0.000000 40 H 4.747578 4.298185 4.956597 2.472027 0.000000 41 H 8.218915 8.789521 10.064165 7.331648 5.454540 42 H 11.095225 12.212014 13.878309 11.570485 9.507100 43 H 9.719896 11.124365 13.085663 11.528651 9.238340 44 H 5.985368 7.000007 8.945135 8.242339 6.076049 45 H 4.836777 5.447676 7.241217 6.599006 4.561706 46 H 5.816434 6.898892 8.475478 6.380532 4.040482 47 H 5.392957 7.007411 8.908431 7.556090 5.157890 48 H 6.714260 8.125766 9.936626 8.085520 5.700053 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476349 5.985445 4.539436 0.000000 45 H 4.538414 7.176923 6.087820 1.771895 0.000000 46 H 3.518041 6.435681 6.082402 4.762036 4.411712 47 H 4.911840 6.909042 6.005502 4.906299 4.853286 48 H 3.563990 5.171795 4.573269 4.423881 4.756481 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729697 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4664803854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4240236524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3671 3472. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000001893 0.000001392 2 9 0.000000519 0.000001300 0.000000826 3 9 -0.000001601 -0.000000766 -0.000000676 4 8 -0.000000541 -0.000000263 0.000000106 5 7 0.000002972 -0.000000826 -0.000000649 6 7 0.000001353 -0.000001598 0.000000713 7 7 0.000002339 0.000000155 -0.000001044 8 7 0.000000873 -0.000000562 0.000001330 9 7 -0.000000202 -0.000003077 -0.000001836 10 6 0.000000103 -0.000002654 -0.000001156 11 6 0.000002543 -0.000000672 0.000000430 12 6 0.000000657 0.000000283 0.000000655 13 6 0.000000562 0.000000898 0.000000194 14 6 -0.000000874 0.000000964 0.000000517 15 6 -0.000001599 0.000001189 0.000000907 16 6 -0.000002103 0.000002359 -0.000000647 17 6 0.000000848 0.000001543 -0.000000044 18 6 0.000000031 0.000000189 0.000001632 19 6 0.000000363 -0.000002664 -0.000001613 20 6 -0.000001074 0.000000791 0.000000194 21 6 0.000000097 -0.000000344 -0.000001115 22 6 0.000000241 -0.000000684 -0.000000275 23 6 0.000000247 -0.000001859 -0.000000674 24 6 -0.000000506 -0.000002214 -0.000001720 25 6 0.000000079 -0.000000722 -0.000000854 26 6 -0.000001050 0.000000616 0.000000928 27 6 -0.000000157 -0.000000126 -0.000001101 28 6 -0.000000429 -0.000000322 0.000000246 29 6 -0.000001464 0.000000839 0.000000340 30 6 -0.000000380 0.000001477 0.000000704 31 6 -0.000000531 0.000002042 0.000000482 32 1 0.000002359 -0.000002630 -0.000001162 33 1 0.000001773 0.000000091 0.000000265 34 1 -0.000000233 -0.000000613 -0.000000439 35 1 -0.000000138 0.000001576 0.000001186 36 1 0.000000408 0.000001618 0.000000945 37 1 0.000001420 -0.000000026 0.000000295 38 1 0.000000880 -0.000001129 -0.000000405 39 1 -0.000001125 -0.000002312 -0.000001642 40 1 -0.000001128 -0.000001179 -0.000000906 41 1 -0.000001154 -0.000000583 -0.000000787 42 1 -0.000000990 0.000000802 0.000000148 43 1 -0.000000041 0.000001728 0.000001349 44 1 0.000001335 0.000000634 0.000001302 45 1 0.000001466 0.000000324 0.000000428 46 1 -0.000002174 0.000000728 -0.000000141 47 1 -0.000002019 0.000002046 0.000000794 48 1 -0.000001951 0.000001739 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001866 RMS 0.000000354 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= -1.05D-10 DEPred=-1.45D-11 R= 7.23D+00 Trust test= 7.23D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00341 0.00384 0.00459 0.00671 Eigenvalues --- 0.00806 0.00931 0.01076 0.01391 0.01595 Eigenvalues --- 0.01649 0.01678 0.01885 0.01968 0.01981 Eigenvalues --- 0.02089 0.02118 0.02135 0.02156 0.02171 Eigenvalues --- 0.02209 0.02231 0.02286 0.02337 0.02390 Eigenvalues --- 0.02444 0.02533 0.02698 0.02744 0.02807 Eigenvalues --- 0.02985 0.03598 0.03713 0.04283 0.04575 Eigenvalues --- 0.04848 0.05088 0.05289 0.05318 0.05562 Eigenvalues --- 0.05820 0.05905 0.06297 0.06614 0.07307 Eigenvalues --- 0.08129 0.08588 0.08861 0.09285 0.10753 Eigenvalues --- 0.12437 0.12729 0.13408 0.13773 0.14444 Eigenvalues --- 0.14530 0.14864 0.15251 0.15312 0.15719 Eigenvalues --- 0.15784 0.15944 0.16038 0.16422 0.16482 Eigenvalues --- 0.18196 0.18786 0.20037 0.20245 0.20375 Eigenvalues --- 0.21222 0.21570 0.22162 0.22363 0.22484 Eigenvalues --- 0.22738 0.22816 0.23505 0.23872 0.24144 Eigenvalues --- 0.24563 0.24942 0.25948 0.26741 0.27375 Eigenvalues --- 0.28272 0.28622 0.29538 0.30037 0.30845 Eigenvalues --- 0.31457 0.32822 0.33402 0.33725 0.33911 Eigenvalues --- 0.34444 0.34589 0.34649 0.34947 0.35103 Eigenvalues --- 0.35185 0.35379 0.35549 0.35640 0.35658 Eigenvalues --- 0.35825 0.35953 0.36219 0.36517 0.36899 Eigenvalues --- 0.37396 0.37871 0.38692 0.39370 0.40836 Eigenvalues --- 0.41604 0.42585 0.43154 0.43593 0.44178 Eigenvalues --- 0.45418 0.45936 0.46411 0.46870 0.47751 Eigenvalues --- 0.48097 0.48594 0.49095 0.49909 0.51555 Eigenvalues --- 0.51792 0.52750 0.52966 0.54883 0.59966 Eigenvalues --- 0.62120 0.63919 1.30230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-6.73777057D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09703 0.80886 0.01520 0.00634 0.07257 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.351701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927884 6.677674 2 9 0 -2.006176 10.812527 2.835533 3 9 0 2.413169 9.468315 0.000843 4 8 0 1.073029 8.393380 4.472316 5 7 0 1.116868 11.170564 5.083990 6 7 0 2.152649 10.907518 5.912774 7 7 0 2.697550 12.553295 4.461014 8 7 0 -0.511493 7.358094 6.486376 9 7 0 3.790013 4.281217 11.978005 10 6 0 3.071320 11.761242 5.500734 11 6 0 1.461849 12.147076 4.227222 12 6 0 -0.104894 10.396306 5.145683 13 6 0 -0.064357 9.169077 4.193960 14 6 0 -1.365213 8.319711 4.372522 15 6 0 -1.374020 7.104573 3.433812 16 6 0 -1.499543 7.859476 5.800686 17 6 0 -2.209294 7.235574 8.040787 18 6 0 -0.891022 7.006878 7.765458 19 6 0 2.997886 4.743559 11.268007 20 6 0 0.109587 6.428523 8.681388 21 6 0 -0.108406 6.397948 10.064247 22 6 0 0.832847 5.842992 10.916279 23 6 0 2.017457 5.315509 10.389356 24 6 0 2.251144 5.348225 9.010231 25 6 0 1.300412 5.902014 8.167178 26 6 0 0.063028 9.652208 2.751846 27 6 0 1.188620 9.324930 1.997860 28 6 0 1.314188 9.798909 0.702243 29 6 0 0.354148 10.599537 0.106114 30 6 0 -0.774460 10.932170 0.846922 31 6 0 -0.898441 10.457624 2.141439 32 1 0 4.042959 11.818876 5.970661 33 1 0 0.791072 12.526716 3.470020 34 1 0 0.903505 7.945441 5.320815 35 1 0 -2.219674 8.957454 4.136194 36 1 0 -2.757840 7.021981 8.945998 37 1 0 -1.011528 6.825044 10.485978 38 1 0 0.658272 5.824808 11.985831 39 1 0 3.169742 4.939618 8.604974 40 1 0 1.475125 5.923607 7.098005 41 1 0 1.961683 8.704691 2.431000 42 1 0 0.486806 10.952863 -0.909169 43 1 0 -1.557584 11.555498 0.432321 44 1 0 -0.946561 11.044990 4.901401 45 1 0 -0.209752 10.061708 6.178067 46 1 0 -0.495107 6.482281 3.614975 47 1 0 -2.270850 6.503546 3.600138 48 1 0 -1.365173 7.427026 2.390254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904777 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648881 4.244152 4.790150 0.000000 5 N 5.472205 3.864861 5.515109 2.844085 0.000000 6 N 5.994998 5.174385 6.090165 3.092150 1.352375 7 N 7.660892 5.272333 5.430571 4.465881 2.190570 8 N 2.553165 5.243647 7.420837 2.763867 4.376434 9 N 9.348777 12.642729 13.124560 8.979268 10.106248 10 C 7.270118 5.812428 5.994954 4.048864 2.083856 11 C 6.606899 3.968000 5.093432 3.781731 1.344112 12 C 4.096425 3.020746 5.802688 2.419222 1.447751 13 C 4.035564 2.883905 4.879540 1.404576 2.488654 14 C 2.848970 2.997883 5.891268 2.441394 3.846333 15 C 3.717697 3.808738 5.631639 2.954245 5.045780 16 C 1.733180 4.215366 7.178848 2.944104 4.280487 17 C 1.717968 6.319060 9.539025 4.984791 5.940552 18 C 2.539573 6.326981 8.790086 4.077336 5.343985 19 C 8.191498 11.531679 12.231688 7.950326 9.115190 20 C 3.986026 7.607231 9.481492 4.743961 6.036791 21 C 4.704243 8.680111 10.819316 6.053695 7.005863 22 C 6.078562 9.902261 11.609786 6.934467 7.904384 23 C 6.760533 10.171877 11.194803 6.736216 7.952336 24 C 6.292495 9.279561 9.908101 5.590491 7.113479 25 C 4.975473 7.967000 8.980298 4.462131 6.107156 26 C 5.265371 2.373805 3.622844 2.358975 2.975715 27 C 6.429427 3.622342 2.346947 2.646522 3.596624 28 C 7.599838 4.074698 1.344996 4.030771 4.595658 29 C 7.843843 3.614723 2.351662 4.944455 5.068240 30 C 6.924225 2.342225 3.608282 4.796055 4.646149 31 C 5.600337 1.354548 4.065421 3.685211 3.637081 32 H 8.071124 6.887220 6.619674 4.774887 3.125460 33 H 6.764375 3.341499 4.901041 4.262460 2.133118 34 H 4.125939 4.781532 5.735881 0.974340 3.240838 35 H 2.849038 2.275652 6.230998 3.357536 4.114448 36 H 2.453816 7.229870 10.617895 6.047324 6.865801 37 H 4.432300 8.684391 11.342552 6.555088 7.252247 38 H 6.777207 10.756606 12.648903 7.951257 8.742015 39 H 7.114944 9.724589 9.752568 5.779580 7.445557 40 H 4.914985 7.361363 7.988404 3.627079 5.631622 41 H 6.571575 4.511156 2.587011 2.248019 3.719220 42 H 8.878010 4.500828 2.596705 5.987904 6.030118 43 H 7.363706 2.555127 4.506594 5.765473 5.379488 44 H 4.130255 2.333373 6.147289 3.360639 2.075295 45 H 3.542420 3.868256 6.737205 2.708954 2.046091 46 H 4.208192 4.652084 5.516921 2.616559 5.170732 47 H 3.467178 4.384289 6.609450 3.938743 5.954789 48 H 4.613278 3.474302 4.914470 3.348679 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474939 6.433518 0.000000 9 N 9.131037 11.230579 7.624179 0.000000 10 C 1.320067 1.359437 5.761575 9.920803 0.000000 11 C 2.203360 1.321600 5.650859 11.285686 2.088323 12 C 2.438496 3.602091 3.345671 9.962190 3.475261 13 C 3.300245 4.376343 2.955463 9.966880 4.273107 14 C 4.630817 5.868313 2.474251 10.036391 5.727112 15 C 5.748482 6.879055 3.182196 10.375057 6.761492 16 C 4.758322 6.437565 1.302996 8.884965 6.017187 17 C 6.085898 8.072797 2.305154 7.760256 7.403946 18 C 5.283121 7.386470 1.379655 6.861987 6.590380 19 C 8.208979 10.364233 6.481939 1.159880 9.083760 20 C 5.648072 7.875401 2.463315 5.387405 6.879412 21 C 6.533247 8.783957 3.726328 4.831220 7.726657 22 C 7.240605 9.496090 4.871019 3.508736 8.328539 23 C 7.164400 9.380476 5.079469 2.595287 8.158231 24 C 6.364721 8.532742 4.247538 3.509174 7.356360 25 C 5.555512 7.741265 2.868495 4.831924 6.676570 26 C 3.991715 4.275309 4.420378 11.307518 4.588489 27 C 4.331338 4.332013 5.187061 11.480835 4.663721 28 C 5.392742 4.860935 6.538110 12.795211 5.473917 29 C 6.086605 5.317316 7.208608 13.880494 6.150975 30 C 5.850764 5.267310 6.681812 13.746657 6.093878 31 C 4.871809 4.764810 5.351195 12.525478 5.361276 32 H 2.099332 2.151403 6.395903 9.642015 1.080850 33 H 3.231524 2.148821 6.124519 12.221608 3.147901 34 H 3.268742 5.018981 1.925027 8.128754 4.392280 35 H 5.106485 6.100382 3.316502 10.930577 6.141482 36 H 6.957783 8.970608 3.347953 7.718757 8.264959 37 H 6.898753 9.103313 4.065833 5.634891 8.117164 38 H 8.059102 10.298255 5.827806 3.491495 9.117046 39 H 6.625576 8.681213 4.887635 3.492214 7.495368 40 H 5.167512 7.238841 2.525568 5.645400 6.259161 41 H 4.124520 4.412959 4.937205 10.679663 4.471807 42 H 7.022535 6.023922 8.283299 14.882919 6.958451 43 H 6.649893 5.944083 7.440705 14.656561 6.867160 44 H 3.262956 3.968434 4.036661 10.874837 4.124995 45 H 2.523235 4.196270 2.737815 9.113258 3.756678 46 H 5.645637 6.911298 3.002042 9.651279 6.644013 47 H 6.656621 7.875631 3.486539 10.576457 7.732684 48 H 6.074294 6.860933 4.184703 11.331241 6.938514 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760474 2.549201 1.563820 0.000000 15 C 5.839392 3.921313 2.560316 1.535518 0.000000 16 C 5.443266 2.968094 2.521187 1.506490 2.487514 17 C 7.221040 4.774971 4.810121 3.917141 4.683916 18 C 6.669089 4.355392 4.256064 3.668842 4.359586 19 C 10.331705 8.891774 8.888458 8.909164 9.276991 20 C 7.373605 5.318883 5.260979 4.931323 5.495015 21 C 8.342004 6.338702 6.491638 6.137464 6.787029 22 C 9.213067 7.410250 7.553634 7.333918 7.902478 23 C 9.216882 7.603616 7.587284 7.527947 7.942447 24 C 8.350122 6.780026 6.569393 6.589090 6.879173 25 C 7.385805 5.594906 5.321913 5.229744 5.568077 26 C 3.218354 2.512436 1.526215 2.538111 3.003436 27 C 3.606829 3.567886 2.533198 3.629262 3.682264 28 C 4.238062 4.702641 3.806463 4.778929 4.684803 29 C 4.539318 5.064511 4.351074 5.133814 5.125906 30 C 4.231254 4.383471 3.849078 4.427617 4.658537 31 C 3.574312 3.107886 2.562984 3.125105 3.624825 32 H 3.132000 4.461948 5.200783 6.636755 7.616030 33 H 1.080474 2.854690 3.539716 4.812792 5.838542 34 H 4.377377 2.655989 1.924537 2.487251 3.074892 35 H 4.871918 2.749847 2.166451 1.092095 2.154447 36 H 8.144890 5.732939 5.869135 4.953806 5.683835 37 H 8.579839 6.488038 6.780937 6.303448 7.067007 38 H 10.040559 8.262484 8.509970 8.263262 8.882851 39 H 8.604014 7.243299 6.914099 7.064311 7.216212 40 H 6.853695 5.129625 4.619151 4.608371 4.789428 41 H 3.914877 3.808124 2.725531 3.871170 3.833135 42 H 5.362776 6.109100 5.433930 6.185445 6.093726 43 H 4.885511 5.066539 4.698368 5.102207 5.371535 44 H 2.733048 1.090353 2.190389 2.807512 4.226514 45 H 3.308898 1.090306 2.180508 2.762179 4.198941 46 H 6.024486 4.220773 2.782021 2.169588 1.092042 47 H 6.795272 4.715258 3.510882 2.171454 1.092338 48 H 5.800464 4.242325 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613608 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716914 3.034755 2.503540 3.719555 1.400269 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202677 4.266711 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155923 3.756646 2.486863 3.720024 1.399889 26 C 3.866644 6.243113 5.748416 10.258324 6.749354 27 C 4.882136 7.240731 6.554652 10.497524 7.363628 28 C 6.137801 8.534626 7.908691 11.833290 8.745131 29 C 6.585761 8.991469 8.551210 12.879040 9.538998 30 C 5.874263 8.214333 7.955353 12.693640 9.079825 31 C 4.527889 6.848521 6.598279 11.451032 7.747303 32 H 6.813595 8.023885 7.121853 8.900233 7.202455 33 H 5.697548 7.608568 7.193667 11.236377 8.050512 34 H 2.452001 4.194243 3.174510 7.071603 3.771578 35 H 2.120065 4.267414 4.329159 9.789923 5.699099 36 H 3.489656 1.079783 2.208826 6.611453 2.940127 37 H 4.822880 2.753567 2.729251 4.584709 2.161174 38 H 6.859451 5.077062 4.648564 2.675475 3.403656 39 H 6.179954 5.875691 4.633375 2.675765 3.404002 40 H 3.778793 4.023063 2.686563 4.593499 2.150984 41 H 4.904004 7.143183 6.283068 9.739454 6.904965 42 H 7.650933 10.059270 9.629038 13.897647 10.610878 43 H 6.517921 8.773553 8.655008 13.585541 9.854565 44 H 3.355890 5.095281 4.950985 9.787766 6.059333 45 H 2.579884 3.931275 3.509405 8.029890 4.423644 46 H 2.771803 4.805591 4.202197 8.590288 5.102654 47 H 2.697382 4.501002 4.416691 9.468545 5.611702 48 H 3.440365 5.716443 5.412409 10.249477 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005673 9.042163 8.997684 7.904397 6.702305 27 C 8.678484 9.580640 9.337004 8.131204 7.056155 28 C 10.061681 10.963918 10.697459 9.471490 8.420881 29 C 10.818119 11.820048 11.680438 10.509908 9.377787 30 C 10.293778 11.396276 11.419271 10.342839 9.121058 31 C 8.937337 10.064293 10.147509 9.121740 7.867532 32 H 7.961013 8.394947 8.119194 7.370136 6.881533 33 H 9.047358 10.006033 10.068901 9.184579 8.136916 34 H 5.091055 5.977834 5.817865 4.708869 3.526317 35 H 6.793404 8.061470 8.385648 7.534652 6.162430 36 H 2.942685 4.262048 5.272456 5.281619 4.281389 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238494 9.025716 8.650150 7.391612 6.418412 42 H 11.896108 12.886883 12.719251 11.529065 10.418882 43 H 11.021544 12.176217 12.282547 11.252430 9.997902 44 H 6.996605 8.148977 8.469358 7.717573 6.493411 45 H 5.341891 6.429248 6.724718 6.024457 4.851826 46 H 6.461405 7.448570 7.318919 6.159282 4.927793 47 H 6.817038 7.974659 8.117542 7.145089 5.828688 48 H 7.844019 8.946148 8.937916 7.824529 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558334 5.490917 6.267590 7.034701 7.088475 33 H 3.051003 3.546369 3.921118 3.901382 3.445883 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758592 4.040294 4.998824 5.055941 4.099690 36 H 7.296774 8.315933 9.604803 10.031298 9.209691 37 H 8.304476 9.118016 10.486863 11.128946 10.480271 38 H 10.013480 10.596777 11.980946 12.806959 12.337470 39 H 8.131376 8.173724 9.460917 10.592114 10.566683 40 H 5.897930 6.136983 7.479949 8.485720 8.319998 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993513 4.929161 4.988491 4.059698 45 H 3.461371 4.469051 5.690001 6.121753 5.431180 46 H 3.332408 3.678403 4.770490 5.475869 5.248015 47 H 4.010070 4.742936 5.666544 5.989655 5.425135 48 H 2.668696 3.205912 3.956537 4.270619 3.875157 31 32 33 34 35 31 C 0.000000 32 H 6.397920 0.000000 33 H 2.983408 4.162813 0.000000 34 H 4.434693 5.028118 4.942284 0.000000 35 H 2.824042 7.125558 4.716780 3.490235 0.000000 36 H 7.846211 8.838195 8.537168 5.234518 5.212475 37 H 9.101634 8.418686 9.218574 5.621526 6.806360 38 H 10.990832 9.141511 10.837539 6.998547 8.928205 39 H 9.422090 7.417971 9.465194 4.995649 8.072101 40 H 7.124512 6.528313 7.565135 2.751903 5.623886 41 H 3.367036 5.153548 4.130105 3.169737 4.522756 42 H 3.386796 7.792834 4.663356 6.930435 6.063199 43 H 2.135623 7.880905 3.960690 6.556436 4.572404 44 H 2.822180 5.161156 2.695132 3.633986 2.562062 45 H 4.114050 4.606106 3.796240 2.540239 3.070571 46 H 4.258795 7.390706 6.181462 2.647044 3.061419 47 H 4.432386 8.586984 6.758024 3.887971 2.512298 48 H 3.076405 7.832979 5.641111 3.742171 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726904 2.457288 0.000000 39 H 6.291960 4.957422 4.303631 0.000000 40 H 4.747578 4.298185 4.956597 2.472027 0.000000 41 H 8.218918 8.789523 10.064164 7.331653 5.454549 42 H 11.095219 12.212013 13.878306 11.570488 9.507104 43 H 9.719882 11.124360 13.085657 11.528649 9.238337 44 H 5.985324 6.999976 8.945107 8.242328 6.076035 45 H 4.836748 5.447654 7.241195 6.598990 4.561686 46 H 5.816446 6.898903 8.475481 6.380518 4.040473 47 H 5.392972 7.007427 8.908439 7.556077 5.157880 48 H 6.714266 8.125773 9.936626 8.085506 5.700042 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476356 5.985462 4.539454 0.000000 45 H 4.538407 7.176926 6.087829 1.771894 0.000000 46 H 3.518056 6.435692 6.082408 4.762039 4.411708 47 H 4.911850 6.909048 6.005501 4.906296 4.853284 48 H 3.563995 5.171803 4.573271 4.423884 4.756477 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668450369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4243883110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000006 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3662 3554. 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 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000001930 0.000001374 2 9 0.000000390 0.000001973 0.000001353 3 9 -0.000001612 -0.000000563 -0.000000703 4 8 -0.000000420 -0.000000359 -0.000000432 5 7 0.000001422 -0.000000404 0.000000244 6 7 0.000001716 -0.000001141 -0.000000495 7 7 0.000002355 -0.000001717 -0.000000378 8 7 -0.000000436 0.000000487 0.000000120 9 7 -0.000000138 -0.000003118 -0.000002077 10 6 0.000002287 -0.000001609 -0.000000651 11 6 0.000001653 -0.000000543 -0.000000084 12 6 0.000001211 0.000000343 0.000000415 13 6 -0.000000251 0.000000449 0.000000312 14 6 -0.000000510 0.000001245 0.000000610 15 6 -0.000001757 0.000001407 0.000000459 16 6 0.000000089 0.000001024 0.000000880 17 6 0.000000203 0.000001193 0.000000979 18 6 -0.000000183 0.000000614 -0.000000002 19 6 0.000000012 -0.000002416 -0.000001407 20 6 0.000000048 -0.000000452 -0.000000414 21 6 0.000000535 -0.000000344 0.000000079 22 6 0.000000387 -0.000001119 -0.000000499 23 6 -0.000000070 -0.000001784 -0.000001230 24 6 -0.000000566 -0.000001564 -0.000001213 25 6 -0.000000665 -0.000000979 -0.000000767 26 6 -0.000000231 0.000000586 0.000000304 27 6 -0.000000898 -0.000000110 -0.000000222 28 6 -0.000001223 -0.000000026 -0.000000302 29 6 -0.000000826 0.000000720 0.000000278 30 6 -0.000000241 0.000001314 0.000000676 31 6 -0.000000169 0.000001113 0.000000733 32 1 0.000002262 -0.000002433 -0.000001066 33 1 0.000001732 -0.000000024 0.000000298 34 1 -0.000000456 -0.000000344 -0.000000265 35 1 -0.000000350 0.000001869 0.000001056 36 1 0.000000461 0.000001476 0.000001031 37 1 0.000000866 0.000000187 0.000000352 38 1 0.000000908 -0.000001109 -0.000000501 39 1 -0.000000983 -0.000002188 -0.000001622 40 1 -0.000000972 -0.000000900 -0.000000767 41 1 -0.000001101 -0.000000658 -0.000000594 42 1 -0.000001027 0.000000733 0.000000295 43 1 -0.000000095 0.000001892 0.000001170 44 1 0.000001442 0.000000906 0.000000798 45 1 0.000001209 0.000000266 0.000000446 46 1 -0.000002037 0.000000784 0.000000097 47 1 -0.000002050 0.000001920 0.000000791 48 1 -0.000001950 0.000001475 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000566 RMS 0.000000126 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= -1.91D-11 DEPred=-9.35D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- -0.65069 0.00000 0.00044 0.00278 0.00408 Eigenvalues --- 0.00519 0.00647 0.00822 0.01030 0.01337 Eigenvalues --- 0.01459 0.01630 0.01787 0.01842 0.01960 Eigenvalues --- 0.01989 0.02056 0.02089 0.02103 0.02147 Eigenvalues --- 0.02157 0.02199 0.02240 0.02261 0.02324 Eigenvalues --- 0.02364 0.02432 0.02468 0.02667 0.02786 Eigenvalues --- 0.02943 0.03294 0.03771 0.04169 0.04220 Eigenvalues --- 0.04355 0.04740 0.04936 0.05237 0.05298 Eigenvalues --- 0.05448 0.05617 0.05761 0.06195 0.07118 Eigenvalues --- 0.07362 0.07975 0.08665 0.09059 0.10676 Eigenvalues --- 0.10848 0.11620 0.12318 0.13428 0.13671 Eigenvalues --- 0.14279 0.14656 0.14774 0.15085 0.15419 Eigenvalues --- 0.15626 0.15800 0.15833 0.16061 0.16160 Eigenvalues --- 0.17128 0.17361 0.18685 0.19286 0.20382 Eigenvalues --- 0.20562 0.21057 0.21425 0.21849 0.21900 Eigenvalues --- 0.22627 0.22736 0.22777 0.23342 0.23881 Eigenvalues --- 0.24301 0.24640 0.24921 0.25943 0.26876 Eigenvalues --- 0.27318 0.27807 0.28315 0.29205 0.30468 Eigenvalues --- 0.31129 0.32112 0.33000 0.33395 0.33699 Eigenvalues --- 0.33829 0.34217 0.34563 0.34786 0.34948 Eigenvalues --- 0.35074 0.35320 0.35508 0.35575 0.35633 Eigenvalues --- 0.35827 0.35947 0.36125 0.36286 0.36644 Eigenvalues --- 0.36767 0.37687 0.38031 0.39243 0.39797 Eigenvalues --- 0.40939 0.42107 0.42579 0.42959 0.44731 Eigenvalues --- 0.45614 0.45748 0.46795 0.47294 0.47533 Eigenvalues --- 0.47879 0.48685 0.49539 0.50271 0.51324 Eigenvalues --- 0.52718 0.53277 0.54751 0.58792 0.59467 Eigenvalues --- 0.62413 0.64502 1.30864 Eigenvalue 2 is 4.52D-09 Eigenvector: D76 D75 D74 D73 D63 1 -0.39052 -0.38436 -0.35097 -0.34482 0.22419 D65 D67 D64 D66 D51 1 0.21783 0.20506 0.12912 0.12277 -0.12104 Use linear search instead of GDIIS. RFO step: Lambda=-6.50693136D-01 EMin=-6.50693131D-01 I= 1 Eig= -6.51D-01 Dot1= 1.34D-07 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.34D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.52D-08. Quartic linear search produced a step of -0.51847. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06203864 RMS(Int)= 0.00098543 Iteration 2 RMS(Cart)= 0.00223392 RMS(Int)= 0.00003118 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00003117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00634 0.00634 3.28158 R2 3.24649 0.00000 0.00000 -0.00616 -0.00616 3.24033 R3 2.55972 0.00000 0.00000 -0.00132 -0.00132 2.55841 R4 2.54167 0.00000 0.00000 -0.00180 -0.00180 2.53987 R5 2.65426 0.00000 0.00000 -0.00575 -0.00575 2.64851 R6 1.84124 0.00000 0.00000 0.00104 0.00104 1.84228 R7 2.55562 0.00000 0.00000 -0.02184 -0.02186 2.53376 R8 2.54000 0.00000 0.00000 0.00182 0.00182 2.54182 R9 2.73585 0.00000 0.00000 -0.00467 -0.00467 2.73118 R10 2.49457 0.00000 0.00000 -0.00395 -0.00396 2.49060 R11 2.56896 0.00000 0.00000 0.00555 0.00556 2.57453 R12 2.49746 0.00000 0.00000 0.01202 0.01204 2.50950 R13 2.46231 0.00000 0.00000 0.02031 0.02030 2.48261 R14 2.60717 0.00000 0.00000 -0.00949 -0.00949 2.59768 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 -0.00429 -0.00429 2.03822 R17 2.04180 0.00000 0.00000 0.00630 0.00630 2.04810 R18 2.93578 0.00000 0.00000 0.00270 0.00270 2.93848 R19 2.06047 0.00000 0.00000 -0.00901 -0.00901 2.05146 R20 2.06038 0.00000 0.00000 -0.00077 -0.00077 2.05961 R21 2.95519 0.00000 0.00000 0.00024 0.00024 2.95543 R22 2.88413 0.00000 0.00000 0.00366 0.00366 2.88779 R23 2.90171 0.00000 0.00000 -0.00845 -0.00845 2.89326 R24 2.84685 0.00000 0.00000 0.00460 0.00460 2.85146 R25 2.06376 0.00000 0.00000 0.00322 0.00322 2.06698 R26 2.06366 0.00000 0.00000 0.00173 0.00173 2.06539 R27 2.06422 0.00000 0.00000 -0.00234 -0.00234 2.06188 R28 2.06410 0.00000 0.00000 -0.00289 -0.00289 2.06122 R29 2.58136 0.00000 0.00000 -0.00853 -0.00853 2.57283 R30 2.04050 0.00000 0.00000 -0.00315 -0.00315 2.03735 R31 2.78672 0.00000 0.00000 -0.00269 -0.00269 2.78403 R32 2.71253 0.00000 0.00000 -0.00132 -0.00132 2.71120 R33 2.64613 0.00000 0.00000 0.01225 0.01225 2.65838 R34 2.64541 0.00000 0.00000 0.00737 0.00737 2.65278 R35 2.61841 0.00000 0.00000 0.01318 0.01318 2.63159 R36 2.04920 0.00000 0.00000 -0.00448 -0.00448 2.04472 R37 2.64507 0.00000 0.00000 0.01078 0.01077 2.65584 R38 2.04820 0.00000 0.00000 -0.00133 -0.00133 2.04687 R39 2.64404 0.00000 0.00000 0.00843 0.00842 2.65247 R40 2.61938 0.00000 0.00000 0.00786 0.00786 2.62724 R41 2.04843 0.00000 0.00000 -0.00210 -0.00210 2.04633 R42 2.04765 0.00000 0.00000 -0.00361 -0.00361 2.04404 R43 2.63382 0.00000 0.00000 0.01332 0.01332 2.64715 R44 2.63596 0.00000 0.00000 0.00606 0.00606 2.64202 R45 2.61783 0.00000 0.00000 -0.00369 -0.00369 2.61414 R46 2.04399 0.00000 0.00000 0.00214 0.00214 2.04614 R47 2.61715 0.00000 0.00000 0.00603 0.00603 2.62318 R48 2.62746 0.00000 0.00000 -0.00511 -0.00511 2.62235 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61599 0.00000 0.00000 0.00184 0.00184 2.61782 R51 2.04730 0.00000 0.00000 -0.00424 -0.00424 2.04305 A1 1.56336 0.00000 0.00000 -0.00319 -0.00318 1.56018 A2 1.86042 0.00000 0.00000 0.00449 0.00449 1.86490 A3 1.91280 0.00000 0.00000 0.01275 0.01272 1.92551 A4 2.11321 0.00000 0.00000 -0.02047 -0.02045 2.09276 A5 2.25531 0.00000 0.00000 0.00766 0.00767 2.26298 A6 1.78844 0.00000 0.00000 -0.00947 -0.00954 1.77890 A7 1.78573 0.00000 0.00000 -0.01779 -0.01776 1.76798 A8 1.95761 0.00000 0.00000 -0.00447 -0.00446 1.95315 A9 2.00886 0.00000 0.00000 0.01658 0.01656 2.02543 A10 2.12279 0.00000 0.00000 -0.01003 -0.01003 2.11276 A11 2.15151 0.00000 0.00000 -0.00659 -0.00659 2.14492 A12 1.92893 0.00000 0.00000 -0.00201 -0.00201 1.92691 A13 2.14437 0.00000 0.00000 0.00082 0.00081 2.14518 A14 2.20986 0.00000 0.00000 0.00125 0.00123 2.21109 A15 1.95448 0.00000 0.00000 -0.04444 -0.04432 1.91016 A16 1.90045 0.00000 0.00000 0.02187 0.02184 1.92229 A17 1.86046 0.00000 0.00000 0.00795 0.00804 1.86850 A18 1.93142 0.00000 0.00000 0.00761 0.00773 1.93915 A19 1.91788 0.00000 0.00000 0.01693 0.01691 1.93478 A20 1.89703 0.00000 0.00000 -0.00923 -0.00941 1.88761 A21 1.91345 0.00000 0.00000 -0.00778 -0.00778 1.90567 A22 1.92946 0.00000 0.00000 -0.00385 -0.00386 1.92560 A23 1.86972 0.00000 0.00000 -0.00060 -0.00065 1.86907 A24 1.91495 0.00000 0.00000 0.02098 0.02100 1.93595 A25 1.90813 0.00000 0.00000 0.00146 0.00149 1.90962 A26 1.92757 0.00000 0.00000 -0.01084 -0.01091 1.91666 A27 1.94419 0.00000 0.00000 -0.01486 -0.01482 1.92937 A28 1.92661 0.00000 0.00000 0.01120 0.01111 1.93772 A29 1.88490 0.00000 0.00000 0.00944 0.00940 1.89429 A30 1.91482 0.00000 0.00000 -0.00487 -0.00483 1.90999 A31 1.90217 0.00000 0.00000 0.00037 0.00041 1.90258 A32 1.88997 0.00000 0.00000 -0.00082 -0.00090 1.88907 A33 1.92294 0.00000 0.00000 0.00650 0.00651 1.92945 A34 1.92521 0.00000 0.00000 -0.00478 -0.00479 1.92042 A35 1.92879 0.00000 0.00000 -0.01023 -0.01024 1.91856 A36 1.89862 0.00000 0.00000 0.00160 0.00160 1.90023 A37 1.89674 0.00000 0.00000 0.00221 0.00223 1.89897 A38 1.89079 0.00000 0.00000 0.00493 0.00489 1.89567 A39 1.98480 0.00000 0.00000 -0.00342 -0.00346 1.98134 A40 2.14655 0.00000 0.00000 -0.00148 -0.00152 2.14502 A41 2.15175 0.00000 0.00000 0.00470 0.00466 2.15641 A42 1.92595 0.00000 0.00000 0.00728 0.00729 1.93324 A43 2.10966 0.00000 0.00000 -0.00954 -0.00954 2.10012 A44 2.24736 0.00000 0.00000 0.00226 0.00226 2.24962 A45 1.99295 0.00000 0.00000 0.00375 0.00375 1.99670 A46 2.08176 0.00000 0.00000 -0.01141 -0.01141 2.07034 A47 2.20843 0.00000 0.00000 0.00761 0.00760 2.21603 A48 2.11334 0.00000 0.00000 0.01018 0.01018 2.12352 A49 2.09043 0.00000 0.00000 -0.00290 -0.00290 2.08752 A50 2.07942 0.00000 0.00000 -0.00728 -0.00727 2.07214 A51 2.10629 0.00000 0.00000 0.00416 0.00416 2.11045 A52 2.10033 0.00000 0.00000 0.00224 0.00224 2.10257 A53 2.07642 0.00000 0.00000 -0.00638 -0.00638 2.07005 A54 2.08790 0.00000 0.00000 -0.00157 -0.00157 2.08633 A55 2.09914 0.00000 0.00000 0.00112 0.00112 2.10026 A56 2.09610 0.00000 0.00000 0.00046 0.00046 2.09656 A57 2.09185 0.00000 0.00000 -0.00070 -0.00070 2.09114 A58 2.09278 0.00000 0.00000 0.00254 0.00254 2.09531 A59 2.09856 0.00000 0.00000 -0.00183 -0.00183 2.09673 A60 2.08781 0.00000 0.00000 0.00073 0.00073 2.08854 A61 2.09581 0.00000 0.00000 0.00003 0.00003 2.09584 A62 2.09956 0.00000 0.00000 -0.00076 -0.00076 2.09880 A63 2.10635 0.00000 0.00000 0.00578 0.00578 2.11213 A64 2.08530 0.00000 0.00000 -0.00353 -0.00353 2.08177 A65 2.09151 0.00000 0.00000 -0.00226 -0.00226 2.08925 A66 2.09929 0.00000 0.00000 -0.00453 -0.00454 2.09475 A67 2.13974 0.00000 0.00000 0.00839 0.00838 2.14811 A68 2.04374 0.00000 0.00000 -0.00366 -0.00366 2.04008 A69 2.09303 0.00000 0.00000 0.00215 0.00215 2.09517 A70 2.08888 0.00000 0.00000 -0.00162 -0.00162 2.08726 A71 2.10127 0.00000 0.00000 -0.00051 -0.00052 2.10075 A72 2.06882 0.00000 0.00000 -0.00194 -0.00194 2.06689 A73 2.07605 0.00000 0.00000 0.00547 0.00547 2.08152 A74 2.13831 0.00000 0.00000 -0.00353 -0.00353 2.13478 A75 2.06195 0.00000 0.00000 0.00470 0.00470 2.06665 A76 2.10266 0.00000 0.00000 -0.00267 -0.00267 2.09999 A77 2.11857 0.00000 0.00000 -0.00203 -0.00203 2.11654 A78 2.08166 0.00000 0.00000 0.00056 0.00055 2.08221 A79 2.11823 0.00000 0.00000 0.00119 0.00119 2.11942 A80 2.08330 0.00000 0.00000 -0.00175 -0.00175 2.08155 A81 2.08373 0.00000 0.00000 -0.00283 -0.00283 2.08090 A82 2.05172 0.00000 0.00000 0.00308 0.00307 2.05480 A83 2.14768 0.00000 0.00000 -0.00021 -0.00021 2.14747 A84 3.14157 0.00000 0.00000 -0.00853 -0.00853 3.13304 A85 3.14181 0.00000 0.00000 0.00878 0.00878 3.15059 D1 0.00028 0.00000 0.00000 -0.00315 -0.00315 -0.00287 D2 3.12757 0.00000 0.00000 -0.01884 -0.01878 3.10879 D3 0.00805 0.00000 0.00000 0.00412 0.00413 0.01219 D4 -3.11316 0.00000 0.00000 0.00364 0.00365 -3.10952 D5 1.26608 0.00000 0.00000 0.00797 0.00795 1.27403 D6 -0.84723 0.00000 0.00000 -0.01063 -0.01064 -0.85787 D7 -2.94836 0.00000 0.00000 0.00513 0.00515 -2.94320 D8 0.00503 0.00000 0.00000 -0.01232 -0.01227 -0.00724 D9 3.08676 0.00000 -0.00001 -0.01297 -0.01293 3.07384 D10 -0.00601 0.00000 0.00000 0.00890 0.00893 0.00293 D11 -3.13995 0.00000 0.00000 0.00128 0.00129 -3.13865 D12 -3.08142 0.00000 0.00001 0.01086 0.01090 -3.07051 D13 0.06783 0.00000 0.00001 0.00323 0.00326 0.07109 D14 -1.58157 0.00000 0.00001 -0.00662 -0.00673 -1.58830 D15 2.56002 0.00000 0.00001 -0.00198 -0.00185 2.55818 D16 0.51640 0.00000 0.00001 -0.00657 -0.00658 0.50982 D17 1.48721 0.00000 0.00000 -0.00755 -0.00766 1.47956 D18 -0.65438 0.00000 0.00000 -0.00290 -0.00277 -0.65715 D19 -2.69800 0.00000 0.00000 -0.00749 -0.00750 -2.70551 D20 -0.00261 0.00000 0.00000 0.01221 0.01222 0.00961 D21 3.13199 0.00000 0.00000 0.00636 0.00636 3.13835 D22 -0.00082 0.00000 0.00000 -0.00714 -0.00715 -0.00797 D23 -3.13529 0.00000 0.00000 -0.00117 -0.00116 -3.13645 D24 0.00405 0.00000 0.00000 -0.00138 -0.00136 0.00269 D25 3.13763 0.00000 0.00000 0.00660 0.00664 -3.13891 D26 -0.00855 0.00000 0.00000 0.00130 0.00131 -0.00725 D27 -3.13580 0.00000 0.00000 0.01709 0.01711 -3.11868 D28 0.01517 0.00000 0.00000 0.00203 0.00201 0.01718 D29 -3.13626 0.00000 0.00000 -0.00283 -0.00281 -3.13906 D30 0.95378 0.00000 0.00000 -0.00913 -0.00919 0.94459 D31 3.07583 0.00000 0.00000 -0.00547 -0.00557 3.07025 D32 -1.09103 0.00000 0.00000 -0.00476 -0.00479 -1.09582 D33 3.07768 0.00000 -0.00001 -0.00649 -0.00649 3.07119 D34 -1.08346 0.00000 0.00000 -0.00283 -0.00287 -1.08633 D35 1.03287 0.00000 -0.00001 -0.00212 -0.00209 1.03078 D36 -1.11038 0.00000 -0.00001 -0.00220 -0.00214 -1.11251 D37 1.01167 0.00000 -0.00001 0.00145 0.00148 1.01315 D38 3.12800 0.00000 -0.00001 0.00217 0.00226 3.13026 D39 -1.04274 0.00000 0.00000 0.00468 0.00467 -1.03807 D40 1.08906 0.00000 0.00000 -0.00391 -0.00397 1.08509 D41 -3.13098 0.00000 0.00000 0.00709 0.00712 -3.12386 D42 3.12803 0.00000 0.00000 0.00315 0.00313 3.13115 D43 -1.02336 0.00000 -0.00001 -0.00543 -0.00551 -1.02887 D44 1.03978 0.00000 0.00000 0.00557 0.00558 1.04536 D45 1.02344 0.00000 0.00000 -0.00528 -0.00525 1.01819 D46 -3.12795 0.00000 -0.00001 -0.01387 -0.01389 3.14135 D47 -1.06481 0.00000 0.00000 -0.00287 -0.00280 -1.06760 D48 -0.02860 0.00000 0.00000 0.00291 0.00293 -0.02568 D49 -3.13841 0.00000 0.00000 -0.00442 -0.00441 3.14036 D50 2.04359 0.00000 0.00000 -0.00591 -0.00589 2.03770 D51 -1.06621 0.00000 0.00000 -0.01323 -0.01323 -1.07944 D52 -2.13093 0.00000 0.00000 0.01420 0.01419 -2.11675 D53 1.04245 0.00000 0.00000 0.00687 0.00685 1.04929 D54 1.00723 0.00000 0.00000 -0.00160 -0.00159 1.00564 D55 3.10364 0.00000 0.00000 0.00150 0.00150 3.10514 D56 -1.08913 0.00000 0.00000 -0.00199 -0.00196 -1.09109 D57 -1.13136 0.00000 0.00000 -0.00240 -0.00243 -1.13380 D58 0.96505 0.00000 0.00000 0.00070 0.00065 0.96570 D59 3.05546 0.00000 0.00000 -0.00279 -0.00280 3.05266 D60 3.08520 0.00000 0.00000 0.00122 0.00123 3.08643 D61 -1.10157 0.00000 0.00000 0.00431 0.00431 -1.09726 D62 0.98884 0.00000 0.00000 0.00083 0.00086 0.98970 D63 2.36970 0.00000 0.00001 0.03342 0.03344 2.40315 D64 -0.78755 0.00000 0.00000 0.01617 0.01618 -0.77138 D65 -1.76449 0.00000 0.00000 0.01891 0.01890 -1.74559 D66 1.36144 0.00000 0.00000 0.00166 0.00163 1.36307 D67 0.30967 0.00000 0.00000 0.01608 0.01610 0.32577 D68 -2.84759 0.00000 0.00000 -0.00117 -0.00117 -2.84875 D69 -0.01466 0.00000 0.00000 -0.00444 -0.00447 -0.01912 D70 3.13761 0.00000 0.00000 0.00095 0.00096 3.13857 D71 3.10451 0.00000 0.00000 -0.00409 -0.00410 3.10041 D72 -0.02641 0.00000 0.00000 0.00131 0.00133 -0.02508 D73 2.83188 0.00000 0.00000 0.01727 0.01727 2.84915 D74 -0.30746 0.00000 0.00000 0.01562 0.01561 -0.29185 D75 -0.32087 0.00000 0.00000 0.01172 0.01173 -0.30914 D76 2.82297 0.00000 0.00000 0.01006 0.01007 2.83304 D77 3.13268 0.00000 0.00000 -0.00279 -0.00279 3.12989 D78 -0.02738 0.00000 0.00000 -0.00162 -0.00161 -0.02900 D79 -0.01114 0.00000 0.00000 -0.00114 -0.00114 -0.01228 D80 3.11197 0.00000 0.00000 0.00004 0.00004 3.11201 D81 -3.13633 0.00000 0.00000 0.00250 0.00248 -3.13384 D82 -0.00131 0.00000 0.00000 -0.00061 -0.00062 -0.00193 D83 0.00747 0.00000 0.00000 0.00085 0.00085 0.00832 D84 -3.14070 0.00000 0.00000 -0.00226 -0.00225 3.14024 D85 0.00728 0.00000 0.00000 0.00068 0.00068 0.00796 D86 3.13922 0.00000 0.00000 0.00178 0.00178 3.14100 D87 -3.11609 0.00000 0.00000 -0.00056 -0.00056 -3.11665 D88 0.01586 0.00000 0.00000 0.00053 0.00053 0.01639 D89 3.13789 0.00000 0.00000 0.00135 0.00135 3.13924 D90 0.00034 0.00000 0.00000 0.00013 0.00013 0.00047 D91 0.00593 0.00000 0.00000 0.00025 0.00026 0.00619 D92 -3.13162 0.00000 0.00000 -0.00097 -0.00096 -3.13259 D93 -3.14150 0.00000 0.00000 -0.00163 -0.00163 3.14005 D94 0.00330 0.00000 0.00000 -0.00137 -0.00137 0.00193 D95 -0.00395 0.00000 0.00000 -0.00041 -0.00041 -0.00437 D96 3.14085 0.00000 0.00000 -0.00015 -0.00015 3.14069 D97 -0.00001 0.00000 0.00000 -0.00010 -0.00011 -0.00012 D98 -3.13501 0.00000 0.00000 0.00302 0.00301 -3.13199 D99 3.13837 0.00000 0.00000 -0.00036 -0.00036 3.13800 D100 0.00337 0.00000 0.00000 0.00276 0.00276 0.00613 D101 -3.10972 0.00000 0.00000 -0.00770 -0.00767 -3.11739 D102 0.02732 0.00000 0.00000 -0.00378 -0.00376 0.02356 D103 0.00179 0.00000 0.00000 -0.00055 -0.00056 0.00123 D104 3.13883 0.00000 0.00000 0.00337 0.00335 -3.14100 D105 -0.02204 0.00000 0.00000 0.00256 0.00259 -0.01945 D106 3.10882 0.00000 0.00000 0.00678 0.00680 3.11562 D107 -3.13280 0.00000 0.00000 -0.00452 -0.00451 -3.13731 D108 -0.00194 0.00000 0.00000 -0.00031 -0.00030 -0.00224 D109 3.13912 0.00000 0.00000 0.00205 0.00205 3.14116 D110 -0.00048 0.00000 0.00000 0.00083 0.00084 0.00036 D111 0.00211 0.00000 0.00000 -0.00189 -0.00189 0.00022 D112 -3.13748 0.00000 0.00000 -0.00311 -0.00310 -3.14058 D113 -3.14039 0.00000 0.00000 -0.00145 -0.00145 3.14134 D114 0.00069 0.00000 0.00000 -0.00019 -0.00019 0.00051 D115 -0.00081 0.00000 0.00000 -0.00024 -0.00024 -0.00105 D116 3.14027 0.00000 0.00000 0.00102 0.00102 3.14130 D117 0.00070 0.00000 0.00000 -0.00061 -0.00061 0.00009 D118 3.14115 0.00000 0.00000 0.00242 0.00243 -3.13960 D119 -3.14038 0.00000 0.00000 -0.00188 -0.00189 3.14092 D120 0.00007 0.00000 0.00000 0.00115 0.00115 0.00123 D121 3.13174 0.00000 0.00000 0.00501 0.00502 3.13676 D122 0.00069 0.00000 0.00000 0.00091 0.00091 0.00160 D123 -0.00874 0.00000 0.00000 0.00204 0.00204 -0.00670 D124 -3.13978 0.00000 0.00000 -0.00207 -0.00207 3.14133 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.254083 0.000006 NO RMS Displacement 0.062766 0.000004 NO Predicted change in Energy=-5.083844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.023456 7.861135 6.660277 2 9 0 -2.034457 10.830270 2.832193 3 9 0 2.398465 9.464831 0.021080 4 8 0 1.068585 8.453517 4.501510 5 7 0 1.135927 11.177675 5.051902 6 7 0 2.157460 10.885586 5.869774 7 7 0 2.769271 12.468956 4.356918 8 7 0 -0.511329 7.379004 6.521516 9 7 0 3.795907 4.289295 11.994277 10 6 0 3.107960 11.674897 5.410882 11 6 0 1.504066 12.116083 4.161347 12 6 0 -0.108216 10.450934 5.164984 13 6 0 -0.073738 9.215624 4.221178 14 6 0 -1.362397 8.346095 4.392079 15 6 0 -1.326302 7.140782 3.448668 16 6 0 -1.506427 7.865629 5.815198 17 6 0 -2.244070 7.162077 8.018253 18 6 0 -0.915659 6.988250 7.775884 19 6 0 3.007563 4.752687 11.280760 20 6 0 0.086164 6.422161 8.695853 21 6 0 -0.153134 6.323735 10.078605 22 6 0 0.799470 5.773182 10.932249 23 6 0 2.020767 5.318261 10.406265 24 6 0 2.276636 5.419656 9.029888 25 6 0 1.313958 5.967376 8.189580 26 6 0 0.045052 9.686583 2.772268 27 6 0 1.177191 9.353373 2.017616 28 6 0 1.298485 9.803509 0.715194 29 6 0 0.327920 10.588484 0.107970 30 6 0 -0.800721 10.927411 0.840759 31 6 0 -0.923262 10.476009 2.144695 32 1 0 4.087105 11.687664 5.863046 33 1 0 0.832953 12.505078 3.404425 34 1 0 0.907988 8.006172 5.352689 35 1 0 -2.232609 8.962665 4.149250 36 1 0 -2.810570 6.906451 8.899202 37 1 0 -1.078492 6.690589 10.502749 38 1 0 0.605532 5.702519 11.995555 39 1 0 3.218263 5.069646 8.625613 40 1 0 1.506861 6.037644 7.127583 41 1 0 1.954360 8.743219 2.460454 42 1 0 0.456219 10.923505 -0.914062 43 1 0 -1.587595 11.534810 0.415612 44 1 0 -0.944051 11.101495 4.926979 45 1 0 -0.204308 10.141587 6.205631 46 1 0 -0.434527 6.536232 3.632553 47 1 0 -2.210864 6.520399 3.600883 48 1 0 -1.313309 7.480265 2.412176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944502 0.000000 3 F 8.720550 5.423797 0.000000 4 O 4.664331 4.250229 4.781798 0.000000 5 N 5.557587 3.885760 5.462326 2.780018 0.000000 6 N 6.050957 5.177077 6.023608 2.995455 1.340806 7 N 7.751978 5.299612 5.287888 4.363140 2.195045 8 N 2.561735 5.276577 7.421135 2.780491 4.393531 9 N 9.365538 12.677590 13.118554 8.995587 10.135178 10 C 7.328030 5.814421 5.868369 3.919604 2.065191 11 C 6.696842 3.992633 4.997089 3.704017 1.345074 12 C 4.176312 3.048970 5.806514 2.411376 1.445278 13 C 4.060133 2.894958 4.880032 1.401534 2.450109 14 C 2.852897 3.009324 5.873779 2.435814 3.833384 15 C 3.703198 3.807078 5.569870 2.926984 4.992938 16 C 1.736535 4.238658 7.167805 2.949928 4.305148 17 C 1.714708 6.355690 9.529459 5.000898 6.028984 18 C 2.539550 6.360260 8.789418 4.099483 5.401885 19 C 8.208806 11.564483 12.221117 7.963291 9.142328 20 C 3.985467 7.636162 9.479255 4.762779 6.082376 21 C 4.720944 8.738347 10.841169 6.093648 7.105642 22 C 6.101152 9.960732 11.629216 6.972160 7.993762 23 C 6.778113 10.207529 11.188779 6.752970 7.986543 24 C 6.298162 9.288255 9.876078 5.583001 7.090865 25 C 4.973756 7.972529 8.951690 4.454544 6.084729 26 C 5.278694 2.374019 3.627226 2.357616 2.934295 27 C 6.436342 3.627595 2.343094 2.644100 3.540716 28 C 7.602368 4.079758 1.344044 4.026354 4.552119 29 C 7.848750 3.613956 2.357393 4.940634 5.044054 30 C 6.943298 2.344644 3.611897 4.797454 4.641871 31 C 5.624843 1.353850 4.070146 3.689513 3.631039 32 H 8.114060 6.884382 6.474648 4.628709 3.102821 33 H 6.858475 3.369640 4.810505 4.204078 2.137282 34 H 4.145729 4.794415 5.724969 0.974892 3.193878 35 H 2.853781 2.293872 6.224211 3.358750 4.131353 36 H 2.443262 7.266863 10.606621 6.064730 6.972798 37 H 4.462920 8.768595 11.386441 6.613072 7.399278 38 H 6.803997 10.827307 12.679025 7.996444 8.858497 39 H 7.114352 9.712856 9.696789 5.751514 7.376690 40 H 4.905840 7.345786 7.939959 3.595105 5.555714 41 H 6.572308 4.517149 2.582344 2.243755 3.648563 42 H 8.880138 4.499621 2.602795 5.983666 6.009936 43 H 7.386029 2.556546 4.508785 5.765781 5.388906 44 H 4.222343 2.377115 6.157835 3.353135 2.085118 45 H 3.654416 3.899207 6.743968 2.715486 2.049585 46 H 4.198217 4.651786 5.444747 2.586583 5.101359 47 H 3.437698 4.381437 6.536863 3.911887 5.915799 48 H 4.595218 3.452391 4.840775 3.314507 5.161177 6 7 8 9 10 6 N 0.000000 7 N 2.273787 0.000000 8 N 4.454584 6.430819 0.000000 9 N 9.149049 11.237886 7.619035 0.000000 10 C 1.317970 1.362381 5.726033 9.917735 0.000000 11 C 2.204489 1.327972 5.663227 11.307782 2.080495 12 C 2.412247 3.606288 3.382223 9.992357 3.449976 13 C 3.238038 4.322649 2.975940 9.983183 4.193641 14 C 4.584974 5.836943 2.488792 10.042865 5.665949 15 C 5.658790 6.781451 3.187998 10.363178 6.638612 16 C 4.748388 6.449713 1.313740 8.893028 5.997213 17 C 6.152557 8.167125 2.299929 7.780936 7.470486 18 C 5.316629 7.436812 1.374631 6.875903 6.614182 19 C 8.222767 10.370013 6.475379 1.159882 9.076482 20 C 5.674430 7.911330 2.449548 5.402862 6.893005 21 C 6.622959 8.890551 3.727569 4.837734 7.813917 22 C 7.321848 9.588977 4.873542 3.508342 8.405049 23 C 7.182864 9.396132 5.074391 2.594547 8.157368 24 C 6.314817 8.471834 4.231278 3.517599 7.274362 25 C 5.502889 7.686207 2.847245 4.842700 6.596620 26 C 3.936295 4.204056 4.437493 11.324534 4.505229 27 C 4.260015 4.208790 5.199457 11.490706 4.542202 28 C 5.336518 4.746575 6.547292 12.800835 5.368965 29 C 6.052592 5.248803 7.220712 13.892121 6.085211 30 C 5.834688 5.242574 6.704174 13.769334 6.059914 31 C 4.851269 4.743477 5.377517 12.552300 5.325041 32 H 2.089714 2.148377 6.335908 9.613150 1.078582 33 H 3.233423 2.158211 6.148170 12.250051 3.144954 34 H 3.181129 4.936839 1.942667 8.140389 4.278178 35 H 5.092203 6.111956 3.331432 10.942022 6.121241 36 H 7.049275 9.094418 3.341139 7.750777 8.362742 37 H 7.038028 9.271787 4.079927 5.634770 8.264188 38 H 8.172995 10.431453 5.832931 3.489369 9.235224 39 H 6.522661 8.554130 4.865204 3.505784 7.346836 40 H 5.050535 7.115619 2.497930 5.655190 6.106488 41 H 4.031681 4.259316 4.942968 10.682814 4.316313 42 H 6.994004 5.960022 8.293821 14.892665 6.899366 43 H 6.647919 5.948850 7.463990 14.681454 6.857157 44 H 3.248823 3.997960 4.072682 10.900457 4.120892 45 H 2.498856 4.204350 2.797483 9.152020 3.735477 46 H 5.535380 6.781315 3.010360 9.636582 6.489803 47 H 6.579132 7.794784 3.486505 10.559743 7.624620 48 H 5.966359 6.733240 4.188091 11.318261 6.792260 11 12 13 14 15 11 C 0.000000 12 C 2.525760 0.000000 13 C 3.302380 1.554976 0.000000 14 C 4.741588 2.569183 1.563946 0.000000 15 C 5.768233 3.922574 2.543748 1.531048 0.000000 16 C 5.464856 3.010245 2.532979 1.508926 2.481595 17 C 7.312074 4.849701 4.831685 3.915148 4.660887 18 C 6.724182 4.411229 4.278547 3.673344 4.349333 19 C 10.352108 8.920808 8.902243 8.914205 9.264289 20 C 7.415722 5.360581 5.277473 4.931766 5.481280 21 C 8.444617 6.417122 6.532899 6.155390 6.782327 22 C 9.304513 7.481083 7.592850 7.353052 7.898938 23 C 9.245343 7.638581 7.604715 7.535516 7.933008 24 C 8.315148 6.777814 6.561808 6.581480 6.862467 25 C 7.353190 5.592231 5.312724 5.219406 5.551947 26 C 3.156063 2.516508 1.528153 2.530140 2.969719 27 C 3.512122 3.572511 2.537613 3.619694 3.634686 28 C 4.155266 4.711539 3.810581 4.766952 4.631576 29 C 4.488513 5.077650 4.354831 5.122409 5.077732 30 C 4.213228 4.405170 3.858232 4.426121 4.627740 31 C 3.556494 3.128430 2.573333 3.127316 3.603681 32 H 3.122725 4.429165 5.110707 6.559489 7.470497 33 H 1.083809 2.864416 3.508516 4.805431 5.782734 34 H 4.320414 2.654197 1.925325 2.488567 3.060433 35 H 4.889472 2.785625 2.174830 1.093798 2.152084 36 H 8.258549 5.814677 5.891217 4.948125 5.653874 37 H 8.736073 6.601012 6.844229 6.337317 7.072775 38 H 10.164447 8.349466 8.558286 8.286983 8.879745 39 H 8.515892 7.211080 6.886614 7.045592 7.193291 40 H 6.763578 5.092877 4.587487 4.587436 4.772646 41 H 3.804210 3.805916 2.726994 3.858725 3.782474 42 H 5.317895 6.123456 5.437684 6.172969 6.043160 43 H 4.891501 5.091158 4.706668 5.102050 5.345576 44 H 2.758416 1.085586 2.193652 2.837844 4.244851 45 H 3.316063 1.089896 2.193744 2.802487 4.226647 46 H 5.930641 4.216600 2.766909 2.171042 1.092958 47 H 6.739919 4.724050 3.495183 2.163112 1.091098 48 H 5.699826 4.225528 2.796515 2.161502 1.090749 16 17 18 19 20 16 C 0.000000 17 C 2.427459 0.000000 18 C 2.227801 1.361483 0.000000 19 C 7.742021 6.635417 5.716079 0.000000 20 C 3.594179 2.537047 1.473244 4.243049 0.000000 21 C 4.731330 3.052848 2.515064 3.728723 1.406753 22 C 5.989968 4.436613 3.792188 2.457345 2.435456 23 C 6.325195 5.224088 4.281397 1.434706 2.808344 24 C 5.534310 4.949365 3.771439 2.458766 2.432029 25 C 4.146762 3.757157 2.486869 3.728157 1.403788 26 C 3.870708 6.255683 5.765426 10.272012 6.763653 27 C 4.882296 7.246686 6.567456 10.503448 7.374360 28 C 6.134570 8.535897 7.917163 11.834819 8.751809 29 C 6.584164 8.995998 8.561839 12.886747 9.548216 30 C 5.883670 8.232705 7.976602 12.713138 9.098700 31 C 4.541668 6.872071 6.623807 11.474994 7.769832 32 H 6.774795 8.075248 7.125383 8.866281 7.194293 33 H 5.727915 7.700854 7.252772 11.263444 8.096838 34 H 2.462330 4.213454 3.199020 7.080636 3.789621 35 H 2.122783 4.267486 4.334184 9.800090 5.701094 36 H 3.483087 1.078118 2.204365 6.645389 2.943969 37 H 4.851493 2.784527 2.747891 4.588748 2.166414 38 H 6.880134 5.105827 4.666128 2.680087 3.416967 39 H 6.167548 5.880836 4.635988 2.682287 3.412371 40 H 3.760824 4.015860 2.681893 4.599141 2.150746 41 H 4.899135 7.142546 6.290527 9.738140 6.910692 42 H 7.647583 10.061121 9.637606 13.903311 10.618357 43 H 6.528783 8.794994 8.677346 13.607503 9.874363 44 H 3.402356 5.173494 5.003584 9.812907 6.096058 45 H 2.651026 4.040261 3.593780 8.069281 4.485500 46 H 2.771318 4.785446 4.195593 8.574618 5.091280 47 H 2.684970 4.463856 4.396257 9.451840 5.589696 48 H 3.430213 5.691719 5.400887 10.235302 6.524010 21 22 23 24 25 21 C 0.000000 22 C 1.392577 0.000000 23 C 2.417475 1.405411 0.000000 24 C 2.796596 2.434333 1.403625 0.000000 25 C 2.418215 2.797256 2.415496 1.390274 0.000000 26 C 8.045532 9.081252 9.014632 7.895850 6.692525 27 C 8.713668 9.614110 9.346827 8.115101 7.041081 28 C 10.094032 10.994579 10.703083 9.450348 8.401346 29 C 10.855094 11.856412 11.691700 10.493565 9.361588 30 C 10.341712 11.443988 11.442127 10.337666 9.114768 31 C 8.987847 10.114617 10.174635 9.122057 7.865975 32 H 8.032577 8.454967 8.091964 7.252214 6.769401 33 H 9.150194 10.098896 10.103812 9.161510 8.116072 34 H 5.127460 6.010782 5.831103 4.699474 3.517023 35 H 6.815087 8.085504 8.397805 7.530394 6.154199 36 H 2.965218 4.295342 5.304282 5.301632 4.289191 37 H 1.082020 2.133740 3.390870 3.878333 3.405525 38 H 2.153180 1.083156 2.162496 3.415814 3.880395 39 H 3.879464 3.415566 2.160214 1.082870 2.149981 40 H 3.397935 3.878895 3.395787 2.143181 1.081660 41 H 8.266296 9.051309 8.652783 7.369355 6.398305 42 H 11.931803 12.922025 12.728565 11.510361 10.400733 43 H 11.071875 12.226778 12.307677 11.248696 9.992493 44 H 7.070487 8.215476 8.500501 7.712975 6.488632 45 H 5.438616 6.513943 6.772058 6.035574 4.864692 46 H 6.455689 7.442483 7.307194 6.142342 4.913989 47 H 6.799544 7.960487 8.103398 7.129051 5.812602 48 H 7.839496 8.942573 8.927249 7.805634 6.524551 26 27 28 29 30 26 C 0.000000 27 C 1.400810 0.000000 28 C 2.411705 1.383343 0.000000 29 C 2.826999 2.427655 1.388129 0.000000 30 C 2.446572 2.788319 2.384447 1.387689 0.000000 31 C 1.398096 2.385028 2.726149 2.392981 1.385291 32 H 5.467671 5.357597 6.150351 6.961363 7.049269 33 H 2.994048 3.460489 3.840203 3.846428 3.424954 34 H 3.197970 3.606956 4.988915 5.874683 5.640110 35 H 2.758237 4.040204 4.996837 5.052875 4.105684 36 H 7.309106 8.321412 9.604961 10.034603 9.227466 37 H 8.366520 9.174748 10.542131 11.190309 10.553761 38 H 10.062600 10.640244 12.022681 12.855521 12.397844 39 H 8.102285 8.135227 9.416461 10.552815 10.538956 40 H 5.866891 6.100369 7.439347 8.448373 8.292100 41 H 2.152353 1.082768 2.144836 3.403600 3.870993 42 H 3.909996 3.402918 2.149018 1.083166 2.158543 43 H 3.411057 3.868996 3.378848 2.158559 1.081136 44 H 2.760992 4.002498 4.944984 5.010383 4.092437 45 H 3.472346 4.479876 5.702419 6.137137 5.454822 46 H 3.300727 3.625181 4.710564 5.424459 5.216384 47 H 3.974982 4.691630 5.605492 5.932553 5.387815 48 H 2.615846 3.141146 3.885701 4.202859 3.822946 31 32 33 34 35 31 C 0.000000 32 H 6.355943 0.000000 33 H 2.964512 4.159626 0.000000 34 H 4.443512 4.890872 4.903216 0.000000 35 H 2.832462 7.092355 4.743535 3.496640 0.000000 36 H 7.869374 8.925030 8.649420 5.254980 5.208080 37 H 9.176631 8.554589 9.372732 5.674502 6.845529 38 H 11.052731 9.249377 10.960568 7.037469 8.958131 39 H 9.401238 7.223907 9.393411 4.967151 8.056390 40 H 7.101672 6.338725 7.492914 2.717351 5.604449 41 H 3.373866 4.979557 4.037354 3.162777 4.520055 42 H 3.385146 7.726349 4.614394 6.927272 6.059028 43 H 2.133572 7.867664 3.966545 6.561552 4.579523 44 H 2.851801 5.150956 2.728729 3.632120 2.615308 45 H 4.137624 4.574270 3.809036 2.554351 3.119706 46 H 4.239625 7.208155 6.106199 2.630957 3.063927 47 H 4.407409 8.454727 6.717128 3.873445 2.503167 48 H 3.032848 7.666497 5.553355 3.722547 2.461717 36 37 38 39 40 36 H 0.000000 37 H 2.370244 0.000000 38 H 4.765145 2.457781 0.000000 39 H 6.308370 4.961169 4.310847 0.000000 40 H 4.746965 4.301411 4.962042 2.471843 0.000000 41 H 8.218014 8.836854 10.098680 7.287096 5.413176 42 H 11.095440 12.272591 13.926206 11.528311 9.468027 43 H 9.741082 11.201607 13.149925 11.502119 9.211138 44 H 6.071313 7.110793 9.028561 8.209016 6.040878 45 H 4.951165 5.580216 7.340599 6.579886 4.540974 46 H 5.789666 6.902036 8.468566 6.358018 4.028996 47 H 5.346107 6.996212 8.892217 7.538435 5.147051 48 H 6.682258 8.132411 9.933957 8.059344 5.680632 41 42 43 44 45 41 H 0.000000 42 H 4.287825 0.000000 43 H 4.951749 2.513743 0.000000 44 H 4.477276 6.009176 4.577592 0.000000 45 H 4.543307 7.192894 6.113827 1.761702 0.000000 46 H 3.457078 6.380698 6.055086 4.772502 4.435348 47 H 4.857015 6.847292 5.973168 4.934550 4.891215 48 H 3.503576 5.104017 4.527785 4.424239 4.764748 46 47 48 46 H 0.000000 47 H 1.776690 0.000000 48 H 1.775606 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331889 0.0730446 0.0651007 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.3660475838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.3233612595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.032255 -0.014782 0.013139 Rot= 1.000000 0.000440 -0.000494 0.000464 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3463 1085. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3672 3670. Error on total polarization charges = 0.01055 SCF Done: E(RwB97XD) = -1794.99608339 A.U. after 12 cycles NFock= 12 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 0.002943005 0.000131293 -0.002487086 2 9 0.000044033 0.000284552 0.000168748 3 9 0.000019788 0.000397455 -0.000895049 4 8 0.001399447 -0.002449058 0.000834117 5 7 -0.010866632 0.004958928 -0.000764975 6 7 0.006609537 0.001765076 -0.000442700 7 7 -0.007729694 -0.007222537 0.003732844 8 7 -0.008457794 0.006589289 -0.011053204 9 7 0.000423026 0.000181929 -0.000108056 10 6 0.008828996 0.003987208 0.001733556 11 6 0.002057837 0.001682713 -0.001483601 12 6 0.000661850 -0.003778499 -0.004198723 13 6 -0.004781563 -0.000414526 0.000504761 14 6 0.000602107 0.000819477 0.003030321 15 6 -0.000907901 -0.001692036 -0.000623411 16 6 0.006855906 -0.002241071 0.005101319 17 6 -0.004656474 0.000204100 0.002876580 18 6 0.003981184 -0.001424937 0.001310395 19 6 -0.000639586 -0.000414446 0.000251836 20 6 0.003984813 -0.003068444 0.006582326 21 6 0.005361074 -0.002228394 -0.001546723 22 6 0.000516774 0.000944651 -0.007250126 23 6 -0.003844555 0.002344867 -0.002497476 24 6 -0.004435518 0.001684635 0.002211116 25 6 -0.000371046 -0.000762524 0.004079933 26 6 0.003033956 0.000741487 -0.004704071 27 6 -0.003800812 0.000280469 0.004082715 28 6 -0.002454969 0.001365007 0.000093901 29 6 0.003377816 -0.001268895 -0.001303314 30 6 -0.000197065 -0.000913046 0.002274118 31 6 0.002553236 -0.002551833 0.002731957 32 1 0.001943569 0.000485265 0.000565959 33 1 0.001458629 -0.000870607 0.001910020 34 1 -0.000114092 0.000685472 -0.000677393 35 1 0.001295101 0.000007565 0.000276699 36 1 -0.000078158 -0.000360002 0.001560340 37 1 -0.001736645 0.000672721 0.000187876 38 1 -0.000169399 0.000079677 0.000362065 39 1 0.000629660 -0.000261850 -0.000270172 40 1 0.000419805 0.000070296 -0.001196909 41 1 -0.000608279 0.000568042 -0.000196465 42 1 0.000038522 0.000046006 -0.000100405 43 1 -0.001060412 0.000953038 -0.000734046 44 1 -0.001656732 0.002730233 -0.002048425 45 1 0.000864580 -0.001462716 -0.000132559 46 1 -0.000579295 0.000671408 0.000077152 47 1 -0.000538336 -0.000966460 -0.000580614 48 1 -0.000219291 -0.000980977 -0.001245150 ------------------------------------------------------------------- Cartesian Forces: Max 0.011053204 RMS 0.002971887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012500669 RMS 0.002166312 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 -- RFO/linear search Update second derivatives using D2CorX and points 75 76 77 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 81 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 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)= 0.05249773 RMS(Int)= 0.00053986 Iteration 2 RMS(Cart)= 0.00141004 RMS(Int)= 0.00002980 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00155 0.00000 -0.00621 -0.00622 3.27535 R2 3.24033 0.00089 0.00000 0.00354 0.00356 3.24389 R3 2.55841 0.00012 0.00000 0.00050 0.00050 2.55890 R4 2.53987 0.00038 0.00000 0.00151 0.00151 2.54138 R5 2.64851 0.00204 0.00000 0.00815 0.00815 2.65666 R6 1.84228 -0.00089 0.00000 -0.00355 -0.00355 1.83873 R7 2.53376 0.01095 0.00000 0.04380 0.04375 2.57751 R8 2.54182 -0.00226 0.00000 -0.00902 -0.00902 2.53281 R9 2.73118 0.00399 0.00000 0.01598 0.01598 2.74716 R10 2.49060 0.00209 0.00000 0.00836 0.00832 2.49892 R11 2.57453 -0.00286 0.00000 -0.01143 -0.01140 2.56313 R12 2.50950 -0.00240 0.00000 -0.00961 -0.00955 2.49995 R13 2.48261 -0.01082 0.00000 -0.04326 -0.04328 2.43933 R14 2.59768 0.00462 0.00000 0.01846 0.01845 2.61613 R15 2.19186 0.00015 0.00000 0.00059 0.00059 2.19245 R16 2.03822 0.00201 0.00000 0.00804 0.00804 2.04627 R17 2.04810 -0.00255 0.00000 -0.01021 -0.01021 2.03790 R18 2.93848 0.00105 0.00000 0.00419 0.00419 2.94267 R19 2.05146 0.00336 0.00000 0.01344 0.01344 2.06490 R20 2.05961 0.00021 0.00000 0.00085 0.00085 2.06045 R21 2.95543 -0.00041 0.00000 -0.00164 -0.00164 2.95379 R22 2.88779 -0.00130 0.00000 -0.00521 -0.00521 2.88258 R23 2.89326 0.00373 0.00000 0.01494 0.01494 2.90820 R24 2.85146 -0.00252 0.00000 -0.01010 -0.01010 2.84136 R25 2.06698 -0.00109 0.00000 -0.00434 -0.00434 2.06264 R26 2.06539 -0.00083 0.00000 -0.00334 -0.00334 2.06205 R27 2.06188 0.00091 0.00000 0.00363 0.00363 2.06550 R28 2.06122 0.00087 0.00000 0.00350 0.00350 2.06471 R29 2.57283 0.00362 0.00000 0.01447 0.01448 2.58731 R30 2.03735 0.00140 0.00000 0.00561 0.00561 2.04296 R31 2.78403 0.00089 0.00000 0.00354 0.00354 2.78757 R32 2.71120 0.00003 0.00000 0.00012 0.00012 2.71132 R33 2.65838 -0.00613 0.00000 -0.02454 -0.02454 2.63384 R34 2.65278 -0.00352 0.00000 -0.01408 -0.01408 2.63869 R35 2.63159 -0.00684 0.00000 -0.02736 -0.02736 2.60423 R36 2.04472 0.00179 0.00000 0.00715 0.00715 2.05187 R37 2.65584 -0.00513 0.00000 -0.02053 -0.02053 2.63532 R38 2.04687 0.00038 0.00000 0.00152 0.00152 2.04839 R39 2.65247 -0.00438 0.00000 -0.01751 -0.01751 2.63496 R40 2.62724 -0.00459 0.00000 -0.01835 -0.01835 2.60888 R41 2.04633 0.00073 0.00000 0.00293 0.00293 2.04926 R42 2.04404 0.00125 0.00000 0.00502 0.00502 2.04906 R43 2.64715 -0.00534 0.00000 -0.02135 -0.02135 2.62580 R44 2.64202 -0.00422 0.00000 -0.01686 -0.01686 2.62516 R45 2.61414 0.00113 0.00000 0.00450 0.00451 2.61865 R46 2.04614 -0.00084 0.00000 -0.00335 -0.00335 2.04279 R47 2.62318 -0.00241 0.00000 -0.00963 -0.00963 2.61355 R48 2.62235 0.00132 0.00000 0.00528 0.00527 2.62763 R49 2.04689 0.00011 0.00000 0.00045 0.00045 2.04734 R50 2.61782 -0.00034 0.00000 -0.00135 -0.00135 2.61647 R51 2.04305 0.00160 0.00000 0.00639 0.00639 2.04944 A1 1.56018 0.00147 0.00000 0.00588 0.00590 1.56608 A2 1.86490 -0.00066 0.00000 -0.00265 -0.00265 1.86225 A3 1.92551 -0.00518 0.00000 -0.02074 -0.02078 1.90473 A4 2.09276 0.00570 0.00000 0.02280 0.02282 2.11558 A5 2.26298 -0.00051 0.00000 -0.00203 -0.00201 2.26097 A6 1.77890 0.00420 0.00000 0.01679 0.01666 1.79556 A7 1.76798 0.00776 0.00000 0.03103 0.03115 1.79913 A8 1.95315 0.00163 0.00000 0.00654 0.00650 1.95965 A9 2.02543 -0.00724 0.00000 -0.02897 -0.02898 1.99645 A10 2.11276 0.00417 0.00000 0.01668 0.01669 2.12945 A11 2.14492 0.00308 0.00000 0.01230 0.01231 2.15723 A12 1.92691 0.00048 0.00000 0.00191 0.00197 1.92889 A13 2.14518 -0.00034 0.00000 -0.00137 -0.00140 2.14378 A14 2.21109 -0.00014 0.00000 -0.00054 -0.00057 2.21052 A15 1.91016 0.01250 0.00000 0.05000 0.05014 1.96031 A16 1.92229 -0.00464 0.00000 -0.01855 -0.01854 1.90375 A17 1.86850 -0.00354 0.00000 -0.01415 -0.01406 1.85444 A18 1.93915 -0.00321 0.00000 -0.01283 -0.01278 1.92637 A19 1.93478 -0.00401 0.00000 -0.01606 -0.01602 1.91877 A20 1.88761 0.00267 0.00000 0.01067 0.01041 1.89802 A21 1.90567 0.00184 0.00000 0.00734 0.00734 1.91300 A22 1.92560 -0.00004 0.00000 -0.00014 -0.00013 1.92547 A23 1.86907 -0.00041 0.00000 -0.00162 -0.00164 1.86743 A24 1.93595 -0.00315 0.00000 -0.01259 -0.01258 1.92337 A25 1.90962 -0.00011 0.00000 -0.00043 -0.00042 1.90920 A26 1.91666 0.00197 0.00000 0.00787 0.00786 1.92452 A27 1.92937 0.00390 0.00000 0.01558 0.01560 1.94497 A28 1.93772 -0.00376 0.00000 -0.01502 -0.01504 1.92268 A29 1.89429 -0.00054 0.00000 -0.00215 -0.00217 1.89212 A30 1.90999 0.00038 0.00000 0.00152 0.00159 1.91157 A31 1.90258 -0.00111 0.00000 -0.00445 -0.00446 1.89811 A32 1.88907 0.00109 0.00000 0.00437 0.00434 1.89341 A33 1.92945 -0.00099 0.00000 -0.00395 -0.00395 1.92551 A34 1.92042 0.00100 0.00000 0.00400 0.00399 1.92441 A35 1.91856 0.00184 0.00000 0.00737 0.00736 1.92592 A36 1.90023 -0.00020 0.00000 -0.00080 -0.00080 1.89943 A37 1.89897 -0.00044 0.00000 -0.00178 -0.00177 1.89720 A38 1.89567 -0.00125 0.00000 -0.00500 -0.00502 1.89065 A39 1.98134 0.00155 0.00000 0.00620 0.00617 1.98752 A40 2.14502 0.00072 0.00000 0.00286 0.00287 2.14789 A41 2.15641 -0.00226 0.00000 -0.00903 -0.00902 2.14739 A42 1.93324 -0.00335 0.00000 -0.01340 -0.01336 1.91987 A43 2.10012 0.00242 0.00000 0.00970 0.00968 2.10980 A44 2.24962 0.00092 0.00000 0.00369 0.00367 2.25330 A45 1.99670 -0.00130 0.00000 -0.00520 -0.00519 1.99151 A46 2.07034 0.00336 0.00000 0.01344 0.01343 2.08378 A47 2.21603 -0.00206 0.00000 -0.00822 -0.00823 2.20780 A48 2.12352 -0.00272 0.00000 -0.01090 -0.01090 2.11262 A49 2.08752 0.00132 0.00000 0.00529 0.00529 2.09281 A50 2.07214 0.00140 0.00000 0.00560 0.00560 2.07775 A51 2.11045 -0.00057 0.00000 -0.00228 -0.00227 2.10817 A52 2.10257 -0.00028 0.00000 -0.00110 -0.00111 2.10146 A53 2.07005 0.00085 0.00000 0.00338 0.00338 2.07342 A54 2.08633 0.00056 0.00000 0.00223 0.00223 2.08856 A55 2.10026 -0.00042 0.00000 -0.00167 -0.00167 2.09859 A56 2.09656 -0.00014 0.00000 -0.00056 -0.00056 2.09600 A57 2.09114 -0.00011 0.00000 -0.00043 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0.00000 0.00279 0.00279 2.10279 A77 2.11654 0.00073 0.00000 0.00292 0.00292 2.11946 A78 2.08221 -0.00040 0.00000 -0.00161 -0.00161 2.08060 A79 2.11942 0.00005 0.00000 0.00021 0.00021 2.11964 A80 2.08155 0.00035 0.00000 0.00140 0.00140 2.08295 A81 2.08090 -0.00012 0.00000 -0.00050 -0.00050 2.08040 A82 2.05480 -0.00011 0.00000 -0.00043 -0.00043 2.05437 A83 2.14747 0.00023 0.00000 0.00092 0.00093 2.14840 A84 3.13304 0.00070 0.00000 0.00279 0.00279 3.13583 A85 3.15059 -0.00056 0.00000 -0.00224 -0.00224 3.14836 D1 -0.00287 0.00018 0.00000 0.00070 0.00071 -0.00217 D2 3.10879 0.00043 0.00000 0.00172 0.00173 3.11052 D3 0.01219 -0.00027 0.00000 -0.00109 -0.00108 0.01110 D4 -3.10952 -0.00016 0.00000 -0.00063 -0.00063 -3.11015 D5 1.27403 -0.00122 0.00000 -0.00487 -0.00487 1.26916 D6 -0.85787 0.00152 0.00000 0.00609 0.00609 -0.85178 D7 -2.94320 -0.00059 0.00000 -0.00234 -0.00234 -2.94554 D8 -0.00724 0.00047 0.00000 0.00186 0.00188 -0.00536 D9 3.07384 0.00053 0.00000 0.00213 0.00214 3.07597 D10 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-0.00016 0.00000 -0.00062 -0.00063 0.01655 D29 -3.13906 0.00001 0.00000 0.00004 0.00004 -3.13903 D30 0.94459 0.00047 0.00000 0.00187 0.00184 0.94643 D31 3.07025 -0.00039 0.00000 -0.00156 -0.00161 3.06864 D32 -1.09582 -0.00003 0.00000 -0.00013 -0.00016 -1.09598 D33 3.07119 0.00096 0.00000 0.00384 0.00382 3.07501 D34 -1.08633 0.00010 0.00000 0.00041 0.00036 -1.08597 D35 1.03078 0.00046 0.00000 0.00184 0.00182 1.03260 D36 -1.11251 -0.00050 0.00000 -0.00200 -0.00193 -1.11444 D37 1.01315 -0.00136 0.00000 -0.00543 -0.00538 1.00777 D38 3.13026 -0.00100 0.00000 -0.00400 -0.00393 3.12633 D39 -1.03807 -0.00005 0.00000 -0.00022 -0.00018 -1.03825 D40 1.08509 0.00054 0.00000 0.00217 0.00214 1.08723 D41 -3.12386 -0.00069 0.00000 -0.00274 -0.00272 -3.12659 D42 3.13115 -0.00025 0.00000 -0.00102 -0.00101 3.13015 D43 -1.02887 0.00034 0.00000 0.00137 0.00132 -1.02756 D44 1.04536 -0.00089 0.00000 -0.00354 -0.00355 1.04181 D45 1.01819 0.00062 0.00000 0.00250 0.00254 1.02073 D46 3.14135 0.00122 0.00000 0.00489 0.00486 -3.13698 D47 -1.06760 -0.00001 0.00000 -0.00002 0.00000 -1.06760 D48 -0.02568 -0.00027 0.00000 -0.00107 -0.00106 -0.02674 D49 3.14036 -0.00013 0.00000 -0.00051 -0.00050 3.13986 D50 2.03770 0.00163 0.00000 0.00651 0.00651 2.04422 D51 -1.07944 0.00177 0.00000 0.00707 0.00707 -1.07237 D52 -2.11675 -0.00109 0.00000 -0.00435 -0.00435 -2.12110 D53 1.04929 -0.00095 0.00000 -0.00379 -0.00379 1.04550 D54 1.00564 -0.00091 0.00000 -0.00364 -0.00362 1.00202 D55 3.10514 -0.00115 0.00000 -0.00459 -0.00458 3.10056 D56 -1.09109 -0.00091 0.00000 -0.00366 -0.00364 -1.09472 D57 -1.13380 0.00098 0.00000 0.00393 0.00391 -1.12988 D58 0.96570 0.00075 0.00000 0.00298 0.00296 0.96866 D59 3.05266 0.00098 0.00000 0.00391 0.00390 3.05656 D60 3.08643 0.00009 0.00000 0.00037 0.00037 3.08680 D61 -1.09726 -0.00015 0.00000 -0.00058 -0.00058 -1.09784 D62 0.98970 0.00009 0.00000 0.00035 0.00036 0.99006 D63 2.40315 -0.00181 0.00000 -0.00723 -0.00723 2.39592 D64 -0.77138 -0.00146 0.00000 -0.00582 -0.00583 -0.77721 D65 -1.74559 0.00087 0.00000 0.00350 0.00350 -1.74209 D66 1.36307 0.00123 0.00000 0.00490 0.00490 1.36797 D67 0.32577 0.00039 0.00000 0.00155 0.00156 0.32733 D68 -2.84875 0.00074 0.00000 0.00295 0.00296 -2.84579 D69 -0.01912 0.00035 0.00000 0.00138 0.00137 -0.01775 D70 3.13857 0.00011 0.00000 0.00044 0.00044 3.13900 D71 3.10041 0.00023 0.00000 0.00093 0.00093 3.10135 D72 -0.02508 0.00000 0.00000 -0.00001 0.00000 -0.02509 D73 2.84915 -0.00014 0.00000 -0.00058 -0.00058 2.84857 D74 -0.29185 -0.00017 0.00000 -0.00070 -0.00070 -0.29255 D75 -0.30914 0.00006 0.00000 0.00024 0.00024 -0.30890 D76 2.83304 0.00003 0.00000 0.00012 0.00012 2.83316 D77 3.12989 0.00003 0.00000 0.00012 0.00012 3.13001 D78 -0.02900 0.00003 0.00000 0.00011 0.00011 -0.02889 D79 -0.01228 0.00006 0.00000 0.00023 0.00023 -0.01205 D80 3.11201 0.00006 0.00000 0.00022 0.00022 3.11224 D81 -3.13384 -0.00001 0.00000 -0.00004 -0.00004 -3.13389 D82 -0.00193 0.00003 0.00000 0.00014 0.00014 -0.00179 D83 0.00832 -0.00004 0.00000 -0.00016 -0.00016 0.00817 D84 3.14024 0.00001 0.00000 0.00002 0.00002 3.14026 D85 0.00796 -0.00006 0.00000 -0.00022 -0.00022 0.00774 D86 3.14100 -0.00004 0.00000 -0.00016 -0.00016 3.14084 D87 -3.11665 -0.00004 0.00000 -0.00017 -0.00017 -3.11682 D88 0.01639 -0.00003 0.00000 -0.00011 -0.00011 0.01628 D89 3.13924 0.00003 0.00000 0.00013 0.00013 3.13938 D90 0.00047 0.00002 0.00000 0.00009 0.00009 0.00056 D91 0.00619 0.00002 0.00000 0.00008 0.00008 0.00626 D92 -3.13259 0.00001 0.00000 0.00003 0.00003 -3.13256 D93 3.14005 -0.00001 0.00000 -0.00005 -0.00005 3.14001 D94 0.00193 0.00000 0.00000 0.00000 0.00000 0.00192 D95 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D96 3.14069 0.00001 0.00000 0.00004 0.00004 3.14074 D97 -0.00012 0.00001 0.00000 0.00005 0.00005 -0.00007 D98 -3.13199 -0.00003 0.00000 -0.00014 -0.00014 -3.13213 D99 3.13800 0.00000 0.00000 0.00001 0.00001 3.13801 D100 0.00613 -0.00004 0.00000 -0.00018 -0.00018 0.00595 D101 -3.11739 0.00017 0.00000 0.00067 0.00068 -3.11671 D102 0.02356 0.00007 0.00000 0.00028 0.00028 0.02384 D103 0.00123 -0.00002 0.00000 -0.00010 -0.00010 0.00113 D104 -3.14100 -0.00012 0.00000 -0.00050 -0.00050 -3.14150 D105 -0.01945 0.00011 0.00000 0.00045 0.00045 -0.01900 D106 3.11562 -0.00010 0.00000 -0.00039 -0.00039 3.11523 D107 -3.13731 0.00024 0.00000 0.00096 0.00096 -3.13635 D108 -0.00224 0.00003 0.00000 0.00012 0.00012 -0.00212 D109 3.14116 -0.00005 0.00000 -0.00020 -0.00020 3.14096 D110 0.00036 0.00001 0.00000 0.00003 0.00003 0.00039 D111 0.00022 0.00005 0.00000 0.00020 0.00020 0.00042 D112 -3.14058 0.00011 0.00000 0.00043 0.00043 -3.14015 D113 3.14134 0.00007 0.00000 0.00027 0.00027 -3.14157 D114 0.00051 0.00001 0.00000 0.00005 0.00005 0.00056 D115 -0.00105 0.00001 0.00000 0.00004 0.00004 -0.00101 D116 3.14130 -0.00004 0.00000 -0.00018 -0.00018 3.14112 D117 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D118 -3.13960 -0.00010 0.00000 -0.00041 -0.00041 -3.14002 D119 3.14092 0.00005 0.00000 0.00020 0.00020 3.14112 D120 0.00123 -0.00005 0.00000 -0.00019 -0.00019 0.00104 D121 3.13676 -0.00022 0.00000 -0.00090 -0.00090 3.13586 D122 0.00160 -0.00002 0.00000 -0.00007 -0.00007 0.00153 D123 -0.00670 -0.00013 0.00000 -0.00051 -0.00051 -0.00721 D124 3.14133 0.00008 0.00000 0.00032 0.00032 -3.14154 Item Value Threshold Converged? Maximum Force 0.012501 0.000002 NO RMS Force 0.002166 0.000001 NO Maximum Displacement 0.263494 0.000006 NO RMS Displacement 0.053188 0.000004 NO Predicted change in Energy=-1.073904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005802 7.906980 6.673913 2 9 0 -2.000903 10.812108 2.843725 3 9 0 2.395995 9.423489 0.002644 4 8 0 1.059664 8.395948 4.484609 5 7 0 1.128724 11.182468 5.094671 6 7 0 2.164109 10.918792 5.942512 7 7 0 2.737221 12.534395 4.482742 8 7 0 -0.521184 7.386551 6.480545 9 7 0 3.789137 4.298451 11.958173 10 6 0 3.103560 11.752337 5.528620 11 6 0 1.495973 12.146846 4.239384 12 6 0 -0.104257 10.414293 5.149497 13 6 0 -0.073645 9.178526 4.202499 14 6 0 -1.375575 8.331560 4.378113 15 6 0 -1.382420 7.109943 3.442177 16 6 0 -1.507067 7.872935 5.803993 17 6 0 -2.222901 7.211011 8.033833 18 6 0 -0.896518 7.011398 7.759192 19 6 0 3.002257 4.764027 11.243952 20 6 0 0.111511 6.437585 8.670558 21 6 0 -0.117156 6.369082 10.043734 22 6 0 0.822544 5.819565 10.888809 23 6 0 2.020907 5.334194 10.366211 24 6 0 2.268374 5.404646 8.995796 25 6 0 1.317161 5.953298 8.159060 26 6 0 0.058785 9.650601 2.758046 27 6 0 1.177007 9.310459 2.006626 28 6 0 1.302204 9.768648 0.704846 29 6 0 0.345679 10.566891 0.104312 30 6 0 -0.777997 10.912961 0.846620 31 6 0 -0.897721 10.451088 2.146388 32 1 0 4.075927 11.802265 6.002481 33 1 0 0.840949 12.528733 3.472527 34 1 0 0.888547 7.951801 5.333261 35 1 0 -2.232701 8.962980 4.137249 36 1 0 -2.776105 6.975815 8.932385 37 1 0 -1.035230 6.763841 10.468318 38 1 0 0.635754 5.771438 11.955469 39 1 0 3.201045 5.027520 8.590990 40 1 0 1.501756 6.002041 7.091686 41 1 0 1.945506 8.688971 2.444475 42 1 0 0.476023 10.907816 -0.915762 43 1 0 -1.562258 11.534994 0.429268 44 1 0 -0.943215 11.066959 4.896201 45 1 0 -0.214383 10.087419 6.183846 46 1 0 -0.504054 6.488486 3.623731 47 1 0 -2.280184 6.509513 3.610085 48 1 0 -1.374406 7.431336 2.397948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911204 0.000000 3 F 8.716940 5.415969 0.000000 4 O 4.643292 4.230531 4.788490 0.000000 5 N 5.506100 3.872789 5.534323 2.853356 0.000000 6 N 6.027764 5.192416 6.129579 3.116091 1.363957 7 N 7.693927 5.301176 5.464929 4.465528 2.188475 8 N 2.545892 5.210611 7.390687 2.738928 4.364840 9 N 9.333600 12.610529 13.082108 8.949507 10.078450 10 C 7.309088 5.843649 6.038261 4.066057 2.100723 11 C 6.646004 3.994688 5.116315 3.784143 1.340303 12 C 4.126673 3.011994 5.807155 2.422912 1.453734 13 C 4.040082 2.868654 4.878311 1.405846 2.501489 14 C 2.847562 2.983035 5.878927 2.438416 3.861689 15 C 3.703343 3.800880 5.608860 2.950296 5.061822 16 C 1.733242 4.200690 7.161966 2.932989 4.289935 17 C 1.716593 6.320950 9.525191 4.977580 5.970305 18 C 2.535543 6.310854 8.764866 4.057896 5.347813 19 C 8.176808 11.496726 12.183807 7.915380 9.084061 20 C 3.982884 7.586220 9.448134 4.717664 6.027902 21 C 4.697351 8.667705 10.792072 6.032989 7.015278 22 C 6.064560 9.880320 11.574654 6.907080 7.901045 23 C 6.746859 10.137568 11.147491 6.700117 7.923852 24 C 6.282496 9.236630 9.851100 5.546141 7.064050 25 C 4.970971 7.929083 8.929347 4.419778 6.063844 26 C 5.269338 2.366168 3.620272 2.357315 2.991857 27 C 6.422555 3.613141 2.348330 2.643955 3.611478 28 C 7.593055 4.071133 1.344843 4.028614 4.615143 29 C 7.840103 3.615378 2.349788 4.940624 5.088790 30 C 6.925054 2.343949 3.606252 4.790335 4.664135 31 C 5.604906 1.354114 4.062040 3.677259 3.651544 32 H 8.110177 6.919972 6.669243 4.796330 3.145516 33 H 6.812266 3.379100 4.909257 4.260523 2.127580 34 H 4.118897 4.767396 5.731819 0.973015 3.248356 35 H 2.854380 2.268525 6.223493 3.358847 4.140286 36 H 2.453676 7.238084 10.605754 6.042567 6.904468 37 H 4.425770 8.686508 11.330375 6.546537 7.285812 38 H 6.761384 10.741703 12.621646 7.929786 8.751731 39 H 7.105732 9.672269 9.681547 5.726622 7.375781 40 H 4.911355 7.310987 7.922152 3.566944 5.564535 41 H 6.558590 4.499028 2.589401 2.243373 3.729370 42 H 8.873065 4.503116 2.594801 5.984490 6.052005 43 H 7.364910 2.558237 4.506465 5.759676 5.397374 44 H 4.171330 2.322996 6.148026 3.363812 2.084626 45 H 3.575822 3.856583 6.742562 2.715084 2.046796 46 H 4.192193 4.641408 5.489699 2.612420 5.182963 47 H 3.444775 4.379226 6.585707 3.934210 5.971697 48 H 4.601257 3.467107 4.891021 3.348033 5.254424 6 7 8 9 10 6 N 0.000000 7 N 2.251568 0.000000 8 N 4.469564 6.411607 0.000000 9 N 9.091634 11.172259 7.623624 0.000000 10 C 1.322374 1.356348 5.753696 9.867603 0.000000 11 C 2.203444 1.322918 5.634903 11.244359 2.098119 12 C 2.455376 3.607407 3.333577 9.945858 3.496310 13 C 3.326215 4.386497 2.932739 9.944179 4.298573 14 C 4.655155 5.881313 2.458302 10.019857 5.752219 15 C 5.773809 6.890493 3.170161 10.352375 6.784474 16 C 4.772207 6.441187 1.290836 8.871339 6.031871 17 C 6.112865 8.096386 2.310705 7.747777 7.434442 18 C 5.285404 7.378528 1.384396 6.851780 6.591857 19 C 8.166326 10.303534 6.479376 1.160195 9.028386 20 C 5.633525 7.848773 2.469210 5.376731 6.860810 21 C 6.536364 8.779702 3.727572 4.817854 7.729081 22 C 7.229645 9.475896 4.867632 3.501142 8.314592 23 C 7.125823 9.325835 5.076692 2.594946 8.109684 24 C 6.303905 8.451082 4.246889 3.508855 7.280935 25 C 5.503320 7.670900 2.872480 4.825188 6.613568 26 C 4.022626 4.297076 4.395371 11.278448 4.622125 27 C 4.364895 4.354214 5.157638 11.444507 4.698811 28 C 5.431284 4.897052 6.508289 12.757165 5.518034 29 C 6.124958 5.362947 7.177908 13.844305 6.199542 30 C 5.884227 5.311044 6.651513 13.714119 6.139394 31 C 4.899399 4.797033 5.321474 12.493707 5.398425 32 H 2.106934 2.153545 6.392223 9.584349 1.082837 33 H 3.231639 2.148584 6.111106 12.183413 3.154317 34 H 3.286529 5.014094 1.903447 8.102460 4.403240 35 H 5.139661 6.129804 3.302341 10.917290 6.179977 36 H 6.992290 9.005215 3.356321 7.708831 8.304892 37 H 6.926927 9.130050 4.068703 5.618926 8.149558 38 H 8.061437 10.295405 5.824249 3.480448 9.119517 39 H 6.541923 8.570065 4.886103 3.495041 7.389911 40 H 5.092519 7.141750 2.526391 5.640659 6.170482 41 H 4.154052 4.423644 4.906192 10.638895 4.498583 42 H 7.062979 6.074753 8.252217 14.845829 7.010509 43 H 6.682916 5.992910 7.410220 14.626026 6.915236 44 H 3.282100 3.983707 4.029101 10.866430 4.152841 45 H 2.531135 4.194450 2.734382 9.104020 3.769618 46 H 5.667755 6.913521 2.994696 9.627599 6.659701 47 H 6.680845 7.888921 3.478911 10.555379 7.755816 48 H 6.103062 6.876995 4.171042 11.308185 6.965942 11 12 13 14 15 11 C 0.000000 12 C 2.528000 0.000000 13 C 3.357973 1.557196 0.000000 14 C 4.777179 2.559112 1.563078 0.000000 15 C 5.855858 3.932858 2.563205 1.538951 0.000000 16 C 5.452758 2.975691 2.514766 1.503583 2.485129 17 C 7.251919 4.803026 4.813475 3.916361 4.669040 18 C 6.669774 4.360949 4.245425 3.661150 4.345391 19 C 10.287802 8.872334 8.861774 8.890020 9.251832 20 C 7.358512 5.315885 5.245054 4.921753 5.479039 21 C 8.347168 6.349602 6.481889 6.126516 6.762419 22 C 9.203414 7.410140 7.536081 7.316489 7.872691 23 C 9.177461 7.585369 7.560250 7.508503 7.916954 24 C 8.287178 6.746847 6.534747 6.570250 6.861415 25 C 7.331839 5.565821 5.290634 5.215603 5.556487 26 C 3.238999 2.515720 1.525398 2.534141 3.000008 27 C 3.623816 3.568995 2.530494 3.619097 3.667935 28 C 4.264543 4.706369 3.804574 4.767453 4.665716 29 C 4.573649 5.067507 4.347244 5.121015 5.106678 30 C 4.266645 4.383759 3.842694 4.414993 4.643834 31 C 3.603609 3.106381 2.554625 3.114697 3.616249 32 H 3.143789 4.486423 5.229043 6.663575 7.639804 33 H 1.078408 2.859458 3.548694 4.832113 5.857267 34 H 4.377663 2.661445 1.925952 2.486518 3.072818 35 H 4.904126 2.767893 2.170770 1.091500 2.154031 36 H 8.186237 5.768201 5.875972 4.953880 5.665927 37 H 8.612976 6.517850 6.783498 6.297951 7.043223 38 H 10.046082 8.271938 8.498237 8.247181 8.851031 39 H 8.516370 7.196264 6.871194 7.043470 7.201036 40 H 6.774532 5.081273 4.573767 4.590117 4.781718 41 H 3.921820 3.807283 2.721633 3.859569 3.816259 42 H 5.399169 6.112909 5.430393 6.171759 6.072008 43 H 4.923832 5.065797 4.691074 5.088242 5.356402 44 H 2.747218 1.092696 2.191701 2.817402 4.238521 45 H 3.308699 1.090345 2.184406 2.773460 4.212650 46 H 6.032925 4.230811 2.785057 2.173837 1.091191 47 H 6.814316 4.727764 3.513317 2.174406 1.093018 48 H 5.819450 4.252333 2.828614 2.175191 1.092599 16 17 18 19 20 16 C 0.000000 17 C 2.433671 0.000000 18 C 2.222121 1.369148 0.000000 19 C 7.719616 6.602641 5.691632 0.000000 20 C 3.591271 2.540293 1.475118 4.216582 0.000000 21 C 4.708379 3.030298 2.497820 3.707757 1.393769 22 C 5.958085 4.400199 3.764325 2.447741 2.410011 23 C 6.301241 5.193490 4.256869 1.434771 2.781816 24 C 5.525759 4.935573 3.758641 2.450139 2.413462 25 C 4.148206 3.758931 2.485929 3.710859 1.396336 26 C 3.858728 6.244328 5.734934 10.225128 6.729343 27 C 4.867312 7.231479 6.532780 10.456088 7.334623 28 C 6.122665 8.525370 7.886736 11.790214 8.715865 29 C 6.570877 8.985369 8.531224 12.838311 9.512444 30 C 5.860788 8.212686 7.938507 12.657180 9.057275 31 C 4.516221 6.849541 6.582936 11.415698 7.726031 32 H 6.829997 8.054890 7.124862 8.840960 7.184359 33 H 5.711862 7.646624 7.199672 11.196292 8.040752 34 H 2.442698 4.186045 3.155306 7.040308 3.746223 35 H 2.119618 4.272337 4.325798 9.774519 5.694194 36 H 3.493154 1.081086 2.215964 6.604909 2.948996 37 H 4.817536 2.745404 2.723948 4.571889 2.157174 38 H 6.844606 5.061967 4.636173 2.668608 3.392524 39 H 6.166852 5.873436 4.627924 2.673415 3.397033 40 H 3.769803 4.027695 2.686277 4.585357 2.148329 41 H 4.885952 7.127476 6.256003 9.692920 6.869963 42 H 7.635329 10.052155 9.608370 13.855924 10.583637 43 H 6.503952 8.772838 8.639092 13.551316 9.833816 44 H 3.368056 5.133290 4.964522 9.776893 6.065420 45 H 2.592154 3.966147 3.522631 8.018101 4.428457 46 H 2.770610 4.788057 4.186825 8.563629 5.084485 47 H 2.696268 4.479390 4.402444 9.445996 5.597658 48 H 3.437113 5.703656 5.398857 10.223576 6.522356 21 22 23 24 25 21 C 0.000000 22 C 1.378099 0.000000 23 C 2.397144 1.394549 0.000000 24 C 2.778320 2.417866 1.394360 0.000000 25 C 2.404607 2.777420 2.397929 1.380562 0.000000 26 C 7.992532 9.020503 8.964679 7.862566 6.665172 27 C 8.655730 9.550140 9.295457 8.080530 7.010180 28 C 10.039245 10.933363 10.654712 9.419015 8.373913 29 C 10.799441 11.792790 11.640193 10.459638 9.333166 30 C 10.279613 11.373213 11.383282 10.297134 9.080733 31 C 8.924132 10.041925 10.112689 9.077727 7.828668 32 H 7.964493 8.381730 8.068531 7.290865 6.817040 33 H 9.057595 10.000726 10.033772 9.126700 8.088678 34 H 5.070009 5.951042 5.784868 4.669699 3.487530 35 H 6.788991 8.049792 8.370259 7.518437 6.150990 36 H 2.945035 4.256147 5.268976 5.283877 4.289336 37 H 1.085803 2.125981 3.375543 3.863875 3.394613 38 H 2.139809 1.083960 2.153038 3.399948 3.861361 39 H 3.862733 3.400672 2.153644 1.084421 2.143047 40 H 3.386766 3.861706 3.382019 2.137807 1.084315 41 H 8.208848 8.988955 8.603145 7.335587 6.366726 42 H 11.876974 12.859171 12.678124 11.477647 10.373387 43 H 11.009674 12.155468 12.248748 11.208939 9.959722 44 H 7.017800 8.158701 8.460001 7.693034 6.473413 45 H 5.360431 6.436340 6.714302 5.999959 4.830948 46 H 6.432759 7.415436 7.291698 6.141673 4.916550 47 H 6.788980 7.942467 8.094813 7.135545 5.826100 48 H 7.820940 8.917349 8.911754 7.804416 6.528364 26 27 28 29 30 26 C 0.000000 27 C 1.389514 0.000000 28 C 2.403259 1.385727 0.000000 29 C 2.822091 2.426628 1.383031 0.000000 30 C 2.438709 2.781306 2.378401 1.390480 0.000000 31 C 1.389175 2.371721 2.717248 2.393643 1.384578 32 H 5.594055 5.529891 6.316175 7.087264 7.136830 33 H 3.066906 3.552336 3.935846 3.929249 3.482397 34 H 3.194708 3.604950 4.989415 5.871568 5.628124 35 H 2.761509 4.035642 4.992599 5.048282 4.092289 36 H 7.301613 8.309260 9.598173 10.028771 9.212662 37 H 8.305334 9.109309 10.479402 11.125769 10.481338 38 H 9.998669 10.573415 11.958191 12.787902 12.322356 39 H 8.078980 8.111360 9.395486 10.529077 10.509351 40 H 5.845904 6.075272 7.417470 8.426017 8.265304 41 H 2.140742 1.080995 2.146124 3.400352 3.862220 42 H 3.905322 3.403421 2.146311 1.083406 2.163003 43 H 3.406159 3.865253 3.376546 2.164034 1.084515 44 H 2.753504 3.991276 4.928993 4.987336 4.055874 45 H 3.464324 4.470884 5.693952 6.124076 5.430024 46 H 3.326435 3.661219 4.747833 5.453599 5.231001 47 H 4.007889 4.729540 5.647643 5.970587 5.411437 48 H 2.666242 3.192796 3.936225 4.248666 3.857984 31 32 33 34 35 31 C 0.000000 32 H 6.436794 0.000000 33 H 3.016327 4.170553 0.000000 34 H 4.426437 5.043146 4.940941 0.000000 35 H 2.821376 7.165154 4.754343 3.492151 0.000000 36 H 7.852109 8.878587 8.586503 5.228376 5.218951 37 H 9.103254 8.453009 9.257167 5.610792 6.808274 38 H 10.975825 9.145694 10.847278 6.976498 8.918438 39 H 9.367384 7.304997 9.382799 4.950947 8.052904 40 H 7.071597 6.438581 7.492175 2.696229 5.607319 41 H 3.358251 5.185624 4.125616 3.163173 4.516412 42 H 3.387113 7.849932 4.692294 6.925206 6.054130 43 H 2.136577 7.932293 4.003042 6.549417 4.562222 44 H 2.818305 5.191948 2.710512 3.640135 2.581765 45 H 4.110995 4.623890 3.798025 2.549669 3.086508 46 H 4.247321 7.407492 6.190031 2.646341 3.061870 47 H 4.426017 8.610281 6.781696 3.884635 2.509911 48 H 3.067477 7.861541 5.660917 3.742713 2.471391 36 37 38 39 40 36 H 0.000000 37 H 2.331238 0.000000 38 H 4.714906 2.447175 0.000000 39 H 6.295930 4.948252 4.295794 0.000000 40 H 4.757784 4.291653 4.945657 2.466818 0.000000 41 H 8.204968 8.773425 10.034263 7.263763 5.386378 42 H 11.091572 12.208755 13.859165 11.505736 9.446585 43 H 9.724327 11.127632 13.072992 11.473883 9.186379 44 H 6.032224 7.040865 8.964873 8.203730 6.037502 45 H 4.878418 5.484220 7.256862 6.562170 4.523231 46 H 5.794957 6.870688 8.439857 6.366777 4.035668 47 H 5.365655 6.974953 8.870901 7.553118 5.165476 48 H 6.698591 8.105027 9.906675 8.066403 5.687387 41 42 43 44 45 41 H 0.000000 42 H 4.286473 0.000000 43 H 4.946242 2.521318 0.000000 44 H 4.473309 5.984854 4.533846 0.000000 45 H 4.539127 7.180121 6.085015 1.774464 0.000000 46 H 3.497588 6.410774 6.065611 4.772260 4.426107 47 H 4.895420 6.886583 5.990699 4.920558 4.867565 48 H 3.550441 5.146909 4.555327 4.432263 4.767962 46 47 48 46 H 0.000000 47 H 1.776307 0.000000 48 H 1.774548 1.771853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302914 0.0734489 0.0658097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.2215528797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.1791390858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.013285 0.008409 -0.004334 Rot= 1.000000 -0.000197 0.000214 -0.000078 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 7.44D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1331 708. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2705 2639. Error on total polarization charges = 0.01054 SCF Done: E(RwB97XD) = -1794.99686228 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002741808 0.000701691 -0.000685203 2 9 -0.000751455 0.000771351 -0.000338978 3 9 0.000208724 -0.000133737 0.000121463 4 8 0.000530132 0.001551097 -0.001651254 5 7 0.005746101 -0.003375109 0.006778410 6 7 -0.004226252 -0.002577398 -0.002214924 7 7 0.001125664 0.004531430 -0.004531839 8 7 0.008426090 -0.006582421 0.011933853 9 7 -0.000327220 0.000497947 -0.000634389 10 6 -0.008405357 -0.002278789 -0.000284108 11 6 0.003733139 0.000112301 0.000203640 12 6 0.000966604 0.000933400 0.000014008 13 6 0.002687160 0.000042129 0.000185245 14 6 -0.000362009 -0.000304003 -0.001025628 15 6 -0.000637982 0.001552047 0.000156665 16 6 -0.009157313 0.003770116 -0.005995302 17 6 0.004041388 -0.000271174 -0.001148113 18 6 -0.001576792 0.000148104 -0.000428402 19 6 0.000759476 -0.000968965 0.001161274 20 6 -0.002318010 0.001801324 -0.004796590 21 6 -0.007037828 0.003061064 0.002126614 22 6 0.000843166 -0.001261794 0.006403374 23 6 0.003309316 -0.001674486 0.002432768 24 6 0.004697370 -0.001912496 -0.001356640 25 6 -0.000645531 0.000853060 -0.005636614 26 6 0.000325041 -0.001163601 0.003483413 27 6 0.003168612 -0.001017341 -0.002095115 28 6 0.000819148 -0.000801668 0.000889438 29 6 -0.001144983 0.001024003 -0.000805581 30 6 -0.001067255 0.000550694 -0.000126285 31 6 -0.002833132 0.002666453 -0.002403028 32 1 -0.001627480 -0.000190823 -0.000424024 33 1 -0.000661892 0.000836838 -0.001154023 34 1 -0.000536031 -0.000313137 0.001091113 35 1 0.000080145 0.000560953 0.000053458 36 1 0.000869215 0.000261723 -0.000660556 37 1 0.000656059 -0.000255369 -0.000584996 38 1 0.000093122 -0.000000591 0.000014079 39 1 -0.000221520 0.000067197 0.000134158 40 1 -0.000055649 0.000004332 0.000484958 41 1 0.000493716 -0.000220814 0.000032489 42 1 -0.000097644 0.000012522 0.000167013 43 1 0.000655280 -0.000407233 0.000224784 44 1 0.001736434 -0.000362283 0.000604045 45 1 -0.000292385 -0.000218789 -0.000135919 46 1 0.000429009 -0.000119764 0.000253489 47 1 0.000350477 0.000333299 0.000017125 48 1 -0.000025059 -0.000233289 0.000150632 ------------------------------------------------------------------- Cartesian Forces: Max 0.011933853 RMS 0.002615595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013550226 RMS 0.001820351 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 -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -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)= 0.03019544 RMS(Int)= 0.00024408 Iteration 2 RMS(Cart)= 0.00047463 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27535 0.00022 -0.00012 0.00000 -0.00012 3.27524 R2 3.24389 0.00199 0.00260 0.00000 0.00260 3.24649 R3 2.55890 0.00064 0.00082 0.00000 0.00082 2.55972 R4 2.54138 0.00014 0.00029 0.00000 0.00029 2.54167 R5 2.65666 -0.00081 -0.00240 0.00000 -0.00240 2.65426 R6 1.83873 0.00119 0.00250 0.00000 0.00250 1.84124 R7 2.57751 -0.00995 -0.02189 0.00000 -0.02189 2.55562 R8 2.53281 0.00345 0.00720 0.00000 0.00720 2.54000 R9 2.74716 -0.00516 -0.01131 0.00000 -0.01131 2.73585 R10 2.49892 -0.00219 -0.00436 0.00000 -0.00436 2.49457 R11 2.56313 0.00228 0.00584 0.00000 0.00584 2.56896 R12 2.49995 -0.00363 -0.00249 0.00000 -0.00249 2.49746 R13 2.43933 0.01355 0.02298 0.00000 0.02298 2.46231 R14 2.61613 -0.00340 -0.00896 0.00000 -0.00896 2.60717 R15 2.19245 -0.00081 -0.00060 0.00000 -0.00060 2.19185 R16 2.04627 -0.00166 -0.00375 0.00000 -0.00375 2.04251 R17 2.03790 0.00152 0.00390 0.00000 0.00390 2.04180 R18 2.94267 -0.00271 -0.00689 0.00000 -0.00689 2.93578 R19 2.06490 -0.00169 -0.00443 0.00000 -0.00443 2.06047 R20 2.06045 -0.00003 -0.00007 0.00000 -0.00007 2.06038 R21 2.95379 0.00070 0.00140 0.00000 0.00140 2.95519 R22 2.88258 0.00118 0.00155 0.00000 0.00155 2.88413 R23 2.90820 -0.00156 -0.00649 0.00000 -0.00649 2.90171 R24 2.84136 0.00320 0.00549 0.00000 0.00549 2.84685 R25 2.06264 0.00025 0.00112 0.00000 0.00112 2.06376 R26 2.06205 0.00046 0.00161 0.00000 0.00161 2.06366 R27 2.06550 -0.00047 -0.00128 0.00000 -0.00128 2.06422 R28 2.06471 -0.00021 -0.00061 0.00000 -0.00061 2.06410 R29 2.58731 -0.00274 -0.00596 0.00000 -0.00596 2.58136 R30 2.04296 -0.00105 -0.00246 0.00000 -0.00246 2.04049 R31 2.78757 -0.00040 -0.00085 0.00000 -0.00085 2.78672 R32 2.71132 0.00081 0.00120 0.00000 0.00120 2.71253 R33 2.63384 0.00616 0.01228 0.00000 0.01228 2.64613 R34 2.63869 0.00377 0.00671 0.00000 0.00671 2.64541 R35 2.60423 0.00756 0.01418 0.00000 0.01418 2.61841 R36 2.05187 -0.00088 -0.00267 0.00000 -0.00267 2.04920 R37 2.63532 0.00505 0.00975 0.00000 0.00975 2.64507 R38 2.04839 0.00000 -0.00019 0.00000 -0.00019 2.04820 R39 2.63496 0.00491 0.00908 0.00000 0.00908 2.64404 R40 2.60888 0.00577 0.01049 0.00000 0.01049 2.61938 R41 2.04926 -0.00026 -0.00083 0.00000 -0.00083 2.04843 R42 2.04906 -0.00049 -0.00141 0.00000 -0.00141 2.04765 R43 2.62580 0.00375 0.00802 0.00000 0.00802 2.63382 R44 2.62516 0.00566 0.01080 0.00000 0.01080 2.63596 R45 2.61865 -0.00024 -0.00081 0.00000 -0.00081 2.61783 R46 2.04279 0.00049 0.00121 0.00000 0.00121 2.04399 R47 2.61355 0.00205 0.00360 0.00000 0.00360 2.61715 R48 2.62763 0.00023 -0.00016 0.00000 -0.00016 2.62746 R49 2.04734 -0.00016 -0.00046 0.00000 -0.00046 2.04688 R50 2.61647 -0.00018 -0.00049 0.00000 -0.00049 2.61599 R51 2.04944 -0.00079 -0.00214 0.00000 -0.00214 2.04730 A1 1.56608 -0.00096 -0.00272 0.00000 -0.00272 1.56336 A2 1.86225 -0.00073 -0.00184 0.00000 -0.00184 1.86041 A3 1.90473 0.00375 0.00806 0.00000 0.00806 1.91280 A4 2.11558 -0.00240 -0.00237 0.00000 -0.00237 2.11321 A5 2.26097 -0.00137 -0.00565 0.00000 -0.00565 2.25531 A6 1.79556 -0.00419 -0.00712 0.00000 -0.00712 1.78844 A7 1.79913 -0.00605 -0.01339 0.00000 -0.01339 1.78574 A8 1.95965 -0.00050 -0.00204 0.00000 -0.00204 1.95761 A9 1.99645 0.00618 0.01242 0.00000 0.01242 2.00886 A10 2.12945 -0.00341 -0.00666 0.00000 -0.00666 2.12279 A11 2.15723 -0.00277 -0.00572 0.00000 -0.00572 2.15151 A12 1.92889 0.00031 0.00004 0.00000 0.00004 1.92893 A13 2.14378 0.00025 0.00059 0.00000 0.00059 2.14437 A14 2.21052 -0.00056 -0.00066 0.00000 -0.00066 2.20986 A15 1.96031 -0.00250 -0.00582 0.00000 -0.00582 1.95448 A16 1.90375 0.00002 -0.00330 0.00000 -0.00330 1.90045 A17 1.85444 0.00128 0.00602 0.00000 0.00602 1.86046 A18 1.92637 0.00132 0.00505 0.00000 0.00505 1.93142 A19 1.91877 0.00029 -0.00089 0.00000 -0.00089 1.91788 A20 1.89802 -0.00038 -0.00100 0.00000 -0.00100 1.89703 A21 1.91300 0.00017 0.00044 0.00000 0.00044 1.91345 A22 1.92547 0.00088 0.00399 0.00000 0.00399 1.92946 A23 1.86743 -0.00049 0.00229 0.00000 0.00229 1.86972 A24 1.92337 -0.00136 -0.00842 0.00000 -0.00842 1.91495 A25 1.90920 0.00010 -0.00107 0.00000 -0.00107 1.90813 A26 1.92452 0.00073 0.00305 0.00000 0.00305 1.92757 A27 1.94497 -0.00082 -0.00078 0.00000 -0.00078 1.94419 A28 1.92268 0.00189 0.00393 0.00000 0.00393 1.92661 A29 1.89212 -0.00070 -0.00723 0.00000 -0.00723 1.88490 A30 1.91157 -0.00038 0.00324 0.00000 0.00324 1.91482 A31 1.89811 0.00065 0.00405 0.00000 0.00405 1.90217 A32 1.89341 -0.00066 -0.00344 0.00000 -0.00344 1.88997 A33 1.92551 -0.00037 -0.00256 0.00000 -0.00256 1.92294 A34 1.92441 -0.00017 0.00081 0.00000 0.00081 1.92521 A35 1.92592 0.00037 0.00287 0.00000 0.00287 1.92879 A36 1.89943 0.00019 -0.00081 0.00000 -0.00081 1.89862 A37 1.89720 0.00003 -0.00046 0.00000 -0.00046 1.89674 A38 1.89065 -0.00004 0.00013 0.00000 0.00013 1.89079 A39 1.98752 -0.00214 -0.00272 0.00000 -0.00272 1.98480 A40 2.14789 -0.00145 -0.00135 0.00000 -0.00135 2.14655 A41 2.14739 0.00360 0.00436 0.00000 0.00436 2.15175 A42 1.91987 0.00351 0.00607 0.00000 0.00607 1.92595 A43 2.10980 -0.00139 -0.00014 0.00000 -0.00014 2.10966 A44 2.25330 -0.00212 -0.00593 0.00000 -0.00593 2.24736 A45 1.99151 0.00009 0.00144 0.00000 0.00144 1.99295 A46 2.08378 -0.00036 -0.00202 0.00000 -0.00202 2.08176 A47 2.20780 0.00027 0.00063 0.00000 0.00063 2.20843 A48 2.11262 0.00019 0.00072 0.00000 0.00072 2.11334 A49 2.09281 -0.00034 -0.00239 0.00000 -0.00239 2.09043 A50 2.07775 0.00016 0.00167 0.00000 0.00167 2.07942 A51 2.10817 -0.00043 -0.00188 0.00000 -0.00188 2.10629 A52 2.10146 -0.00006 -0.00113 0.00000 -0.00113 2.10033 A53 2.07342 0.00049 0.00300 0.00000 0.00300 2.07642 A54 2.08856 -0.00027 -0.00066 0.00000 -0.00066 2.08790 A55 2.09859 0.00022 0.00055 0.00000 0.00055 2.09914 A56 2.09600 0.00005 0.00010 0.00000 0.00010 2.09610 A57 2.09072 0.00018 0.00113 0.00000 0.00113 2.09185 A58 2.09433 -0.00007 -0.00156 0.00000 -0.00156 2.09278 A59 2.09813 -0.00010 0.00043 0.00000 0.00043 2.09856 A60 2.08687 0.00050 0.00094 0.00000 0.00094 2.08781 A61 2.09665 -0.00030 -0.00084 0.00000 -0.00084 2.09581 A62 2.09966 -0.00021 -0.00010 0.00000 -0.00010 2.09956 A63 2.10683 0.00014 -0.00048 0.00000 -0.00048 2.10635 A64 2.08517 -0.00006 0.00013 0.00000 0.00013 2.08530 A65 2.09114 -0.00009 0.00037 0.00000 0.00037 2.09151 A66 2.10156 -0.00062 -0.00227 0.00000 -0.00227 2.09929 A67 2.13589 0.00137 0.00385 0.00000 0.00385 2.13974 A68 2.04548 -0.00075 -0.00174 0.00000 -0.00174 2.04374 A69 2.09415 -0.00045 -0.00112 0.00000 -0.00112 2.09303 A70 2.08727 0.00045 0.00162 0.00000 0.00162 2.08888 A71 2.10177 0.00000 -0.00050 0.00000 -0.00050 2.10127 A72 2.07046 -0.00056 -0.00164 0.00000 -0.00164 2.06882 A73 2.07592 0.00005 0.00013 0.00000 0.00013 2.07605 A74 2.13680 0.00051 0.00150 0.00000 0.00150 2.13831 A75 2.06094 0.00073 0.00102 0.00000 0.00102 2.06195 A76 2.10279 -0.00027 -0.00013 0.00000 -0.00013 2.10266 A77 2.11946 -0.00047 -0.00089 0.00000 -0.00089 2.11857 A78 2.08060 0.00030 0.00106 0.00000 0.00106 2.08166 A79 2.11964 -0.00027 -0.00141 0.00000 -0.00141 2.11823 A80 2.08295 -0.00003 0.00035 0.00000 0.00035 2.08330 A81 2.08040 0.00134 0.00333 0.00000 0.00333 2.08373 A82 2.05437 -0.00100 -0.00264 0.00000 -0.00264 2.05172 A83 2.14840 -0.00034 -0.00072 0.00000 -0.00072 2.14768 A84 3.13583 0.00046 0.00574 0.00000 0.00574 3.14157 A85 3.14836 -0.00042 -0.00654 0.00000 -0.00654 3.14182 D1 -0.00217 0.00024 0.00245 0.00000 0.00245 0.00028 D2 3.11052 0.00045 0.01705 0.00000 0.01705 3.12757 D3 0.01110 -0.00021 -0.00305 0.00000 -0.00305 0.00806 D4 -3.11015 -0.00018 -0.00302 0.00000 -0.00302 -3.11316 D5 1.26916 -0.00036 -0.00309 0.00000 -0.00309 1.26607 D6 -0.85178 0.00066 0.00454 0.00000 0.00454 -0.84724 D7 -2.94554 -0.00043 -0.00282 0.00000 -0.00282 -2.94836 D8 -0.00536 0.00075 0.01039 0.00000 0.01039 0.00503 D9 3.07597 0.00051 0.01079 0.00000 0.01079 3.08676 D10 0.00212 -0.00057 -0.00813 0.00000 -0.00813 -0.00601 D11 -3.13841 -0.00021 -0.00153 0.00000 -0.00153 -3.13995 D12 -3.07263 -0.00028 -0.00879 0.00000 -0.00879 -3.08142 D13 0.07002 0.00008 -0.00219 0.00000 -0.00219 0.06783 D14 -1.58710 0.00013 0.00551 0.00000 0.00551 -1.58159 D15 2.55469 0.00012 0.00532 0.00000 0.00532 2.56001 D16 0.51146 -0.00013 0.00493 0.00000 0.00493 0.51638 D17 1.48065 0.00001 0.00655 0.00000 0.00655 1.48720 D18 -0.66075 0.00000 0.00636 0.00000 0.00636 -0.65439 D19 -2.70399 -0.00025 0.00597 0.00000 0.00597 -2.69802 D20 0.00703 -0.00068 -0.00964 0.00000 -0.00964 -0.00261 D21 3.13761 -0.00029 -0.00562 0.00000 -0.00562 3.13199 D22 -0.00586 0.00036 0.00504 0.00000 0.00504 -0.00082 D23 -3.13624 -0.00004 0.00095 0.00000 0.00095 -3.13529 D24 0.00203 0.00014 0.00202 0.00000 0.00202 0.00405 D25 -3.14067 -0.00024 -0.00488 0.00000 -0.00488 3.13763 D26 -0.00747 -0.00017 -0.00109 0.00000 -0.00109 -0.00856 D27 -3.12016 -0.00028 -0.01563 0.00000 -0.01563 -3.13579 D28 0.01655 -0.00002 -0.00138 0.00000 -0.00138 0.01517 D29 -3.13903 0.00011 0.00278 0.00000 0.00278 -3.13625 D30 0.94643 0.00015 0.00733 0.00000 0.00733 0.95376 D31 3.06864 0.00048 0.00717 0.00000 0.00717 3.07581 D32 -1.09598 0.00059 0.00494 0.00000 0.00494 -1.09104 D33 3.07501 -0.00063 0.00265 0.00000 0.00265 3.07766 D34 -1.08597 -0.00030 0.00250 0.00000 0.00250 -1.08347 D35 1.03260 -0.00019 0.00026 0.00000 0.00026 1.03286 D36 -1.11444 -0.00007 0.00405 0.00000 0.00405 -1.11039 D37 1.00777 0.00026 0.00389 0.00000 0.00389 1.01166 D38 3.12633 0.00037 0.00165 0.00000 0.00165 3.12799 D39 -1.03825 -0.00015 -0.00449 0.00000 -0.00449 -1.04274 D40 1.08723 0.00012 0.00183 0.00000 0.00183 1.08905 D41 -3.12659 -0.00001 -0.00440 0.00000 -0.00440 -3.13099 D42 3.13015 -0.00005 -0.00212 0.00000 -0.00212 3.12802 D43 -1.02756 0.00022 0.00419 0.00000 0.00419 -1.02337 D44 1.04181 0.00010 -0.00203 0.00000 -0.00203 1.03978 D45 1.02073 0.00024 0.00270 0.00000 0.00270 1.02343 D46 -3.13698 0.00051 0.00902 0.00000 0.00902 -3.12796 D47 -1.06760 0.00038 0.00279 0.00000 0.00279 -1.06481 D48 -0.02674 0.00041 -0.00186 0.00000 -0.00186 -0.02860 D49 3.13986 0.00054 0.00491 0.00000 0.00491 -3.13841 D50 2.04422 0.00038 -0.00062 0.00000 -0.00062 2.04360 D51 -1.07237 0.00052 0.00616 0.00000 0.00616 -1.06621 D52 -2.12110 -0.00078 -0.00983 0.00000 -0.00983 -2.13093 D53 1.04550 -0.00064 -0.00305 0.00000 -0.00305 1.04245 D54 1.00202 0.00090 0.00521 0.00000 0.00521 1.00723 D55 3.10056 0.00078 0.00308 0.00000 0.00308 3.10364 D56 -1.09472 0.00085 0.00559 0.00000 0.00559 -1.08913 D57 -1.12988 -0.00069 -0.00148 0.00000 -0.00148 -1.13136 D58 0.96866 -0.00081 -0.00361 0.00000 -0.00361 0.96505 D59 3.05656 -0.00073 -0.00110 0.00000 -0.00110 3.05546 D60 3.08680 -0.00005 -0.00160 0.00000 -0.00160 3.08520 D61 -1.09784 -0.00017 -0.00373 0.00000 -0.00373 -1.10157 D62 0.99006 -0.00010 -0.00121 0.00000 -0.00121 0.98884 D63 2.39592 -0.00024 -0.02619 0.00000 -0.02619 2.36973 D64 -0.77721 -0.00011 -0.01032 0.00000 -0.01032 -0.78754 D65 -1.74209 -0.00027 -0.02237 0.00000 -0.02237 -1.76446 D66 1.36797 -0.00014 -0.00651 0.00000 -0.00651 1.36146 D67 0.32733 -0.00009 -0.01764 0.00000 -0.01764 0.30970 D68 -2.84579 0.00004 -0.00177 0.00000 -0.00177 -2.84757 D69 -0.01775 0.00015 0.00309 0.00000 0.00309 -0.01466 D70 3.13900 0.00002 -0.00140 0.00000 -0.00140 3.13761 D71 3.10135 0.00014 0.00316 0.00000 0.00316 3.10451 D72 -0.02509 0.00000 -0.00133 0.00000 -0.00133 -0.02641 D73 2.84857 -0.00017 -0.01669 0.00000 -0.01669 2.83189 D74 -0.29255 -0.00014 -0.01490 0.00000 -0.01490 -0.30745 D75 -0.30890 -0.00002 -0.01197 0.00000 -0.01197 -0.32087 D76 2.83316 0.00000 -0.01018 0.00000 -0.01018 2.82298 D77 3.13001 0.00006 0.00268 0.00000 0.00268 3.13269 D78 -0.02889 0.00002 0.00151 0.00000 0.00151 -0.02738 D79 -0.01205 0.00003 0.00091 0.00000 0.00091 -0.01114 D80 3.11224 0.00000 -0.00026 0.00000 -0.00026 3.11197 D81 -3.13389 -0.00005 -0.00245 0.00000 -0.00245 -3.13633 D82 -0.00179 -0.00001 0.00048 0.00000 0.00048 -0.00131 D83 0.00817 -0.00003 -0.00070 0.00000 -0.00070 0.00747 D84 3.14026 0.00002 0.00223 0.00000 0.00223 -3.14070 D85 0.00774 -0.00002 -0.00046 0.00000 -0.00046 0.00728 D86 3.14084 -0.00004 -0.00162 0.00000 -0.00162 3.13922 D87 -3.11682 0.00002 0.00073 0.00000 0.00073 -3.11609 D88 0.01628 0.00000 -0.00042 0.00000 -0.00042 0.01586 D89 3.13938 -0.00002 -0.00149 0.00000 -0.00149 3.13789 D90 0.00056 0.00000 -0.00022 0.00000 -0.00022 0.00034 D91 0.00626 0.00001 -0.00034 0.00000 -0.00034 0.00593 D92 -3.13256 0.00002 0.00093 0.00000 0.00093 -3.13162 D93 3.14001 0.00002 0.00168 0.00000 0.00168 -3.14150 D94 0.00192 0.00001 0.00137 0.00000 0.00137 0.00329 D95 -0.00437 0.00000 0.00041 0.00000 0.00041 -0.00395 D96 3.14074 0.00000 0.00011 0.00000 0.00011 3.14085 D97 -0.00007 0.00001 0.00006 0.00000 0.00006 -0.00001 D98 -3.13213 -0.00003 -0.00288 0.00000 -0.00288 -3.13501 D99 3.13801 0.00002 0.00036 0.00000 0.00036 3.13837 D100 0.00595 -0.00003 -0.00258 0.00000 -0.00258 0.00337 D101 -3.11671 0.00008 0.00699 0.00000 0.00699 -3.10973 D102 0.02384 0.00002 0.00348 0.00000 0.00348 0.02731 D103 0.00113 -0.00002 0.00066 0.00000 0.00066 0.00179 D104 -3.14150 -0.00007 -0.00286 0.00000 -0.00286 3.13883 D105 -0.01900 0.00002 -0.00303 0.00000 -0.00303 -0.02203 D106 3.11523 -0.00009 -0.00640 0.00000 -0.00640 3.10882 D107 -3.13635 0.00015 0.00355 0.00000 0.00355 -3.13280 D108 -0.00212 0.00004 0.00018 0.00000 0.00018 -0.00194 D109 3.14096 -0.00004 -0.00184 0.00000 -0.00184 3.13911 D110 0.00039 -0.00001 -0.00087 0.00000 -0.00087 -0.00048 D111 0.00042 0.00002 0.00169 0.00000 0.00169 0.00211 D112 -3.14015 0.00005 0.00267 0.00000 0.00267 -3.13748 D113 -3.14157 0.00004 0.00118 0.00000 0.00118 -3.14039 D114 0.00056 0.00000 0.00014 0.00000 0.00014 0.00069 D115 -0.00101 0.00002 0.00020 0.00000 0.00020 -0.00081 D116 3.14112 -0.00002 -0.00084 0.00000 -0.00084 3.14027 D117 0.00007 0.00000 0.00063 0.00000 0.00063 0.00070 D118 -3.14002 -0.00007 -0.00202 0.00000 -0.00202 3.14115 D119 3.14112 0.00004 0.00168 0.00000 0.00168 -3.14038 D120 0.00104 -0.00003 -0.00096 0.00000 -0.00096 0.00007 D121 3.13586 -0.00013 -0.00412 0.00000 -0.00412 3.13174 D122 0.00153 -0.00003 -0.00084 0.00000 -0.00084 0.00069 D123 -0.00721 -0.00006 -0.00153 0.00000 -0.00153 -0.00874 D124 -3.14154 0.00004 0.00175 0.00000 0.00175 -3.13978 Item Value Threshold Converged? Maximum Force 0.013550 0.000002 NO RMS Force 0.001820 0.000001 NO Maximum Displacement 0.166590 0.000006 NO RMS Displacement 0.030310 0.000004 NO Predicted change in Energy=-2.230428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.928213 6.677942 2 9 0 -2.006144 10.812822 2.835752 3 9 0 2.412790 9.468100 0.000660 4 8 0 1.072920 8.393299 4.472246 5 7 0 1.117148 11.170461 5.083954 6 7 0 2.152951 10.907284 5.912668 7 7 0 2.697965 12.552986 4.460866 8 7 0 -0.511542 7.358190 6.486439 9 7 0 3.790123 4.280857 11.977684 10 6 0 3.071703 11.760889 5.500563 11 6 0 1.462196 12.146925 4.227158 12 6 0 -0.104708 10.396358 5.145733 13 6 0 -0.064399 9.169131 4.193996 14 6 0 -1.365339 8.319916 4.372665 15 6 0 -1.374373 7.104789 3.433941 16 6 0 -1.499599 7.859678 5.800835 17 6 0 -2.209231 7.235807 8.040983 18 6 0 -0.891003 7.006991 7.765546 19 6 0 2.997981 4.743279 11.267756 20 6 0 0.109625 6.428530 8.681388 21 6 0 -0.108263 6.397953 10.064263 22 6 0 0.833008 5.842901 10.916214 23 6 0 2.017532 5.315326 10.389191 24 6 0 2.251114 5.348044 9.010048 25 6 0 1.300364 5.901926 8.167077 26 6 0 0.062916 9.652257 2.751874 27 6 0 1.188401 9.324849 1.997786 28 6 0 1.313910 9.798820 0.702160 29 6 0 0.353913 10.599567 0.106121 30 6 0 -0.774589 10.932330 0.847031 31 6 0 -0.898512 10.457791 2.141557 32 1 0 4.043382 11.818399 5.970424 33 1 0 0.791417 12.526649 3.469999 34 1 0 0.903420 7.945379 5.320760 35 1 0 -2.219746 8.957762 4.136419 36 1 0 -2.757725 7.022250 8.946234 37 1 0 -1.011316 6.825121 10.486071 38 1 0 0.658514 5.824715 11.985779 39 1 0 3.169646 4.939364 8.604714 40 1 0 1.474995 5.923520 7.097891 41 1 0 1.961429 8.704515 2.430853 42 1 0 0.486523 10.952883 -0.909172 43 1 0 -1.557675 11.555755 0.432504 44 1 0 -0.946313 11.045149 4.901518 45 1 0 -0.209531 10.061765 6.178123 46 1 0 -0.495518 6.482391 3.615020 47 1 0 -2.271260 6.503867 3.600340 48 1 0 -1.365580 7.427254 2.390386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904799 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648887 4.244153 4.790149 0.000000 5 N 5.472232 3.864876 5.515124 2.844076 0.000000 6 N 5.995007 5.174399 6.090206 3.092152 1.352375 7 N 7.660920 5.272362 5.430587 4.465859 2.190570 8 N 2.553165 5.243646 7.420833 2.763863 4.376414 9 N 9.348777 12.642713 13.124544 8.979252 10.106184 10 C 7.270133 5.812451 5.994996 4.048856 2.083856 11 C 6.606936 3.968025 5.093429 3.781708 1.344113 12 C 4.096456 3.020747 5.802692 2.419223 1.447751 13 C 4.035577 2.883907 4.879540 1.404576 2.488654 14 C 2.848971 2.997885 5.891265 2.441395 3.846333 15 C 3.717680 3.808736 5.631630 2.954247 5.045780 16 C 1.733180 4.215372 7.178846 2.944104 4.280486 17 C 1.717969 6.319075 9.539025 4.984795 5.940566 18 C 2.539573 6.326986 8.790082 4.077335 5.343976 19 C 8.191498 11.531666 12.231674 7.950312 9.115131 20 C 3.986025 7.607230 9.481486 4.743957 6.036766 21 C 4.704243 8.680115 10.819317 6.053698 7.005851 22 C 6.078561 9.902260 11.609784 6.934465 7.904358 23 C 6.760533 10.171867 11.194791 6.736204 7.952286 24 C 6.292495 9.279546 9.908081 5.590471 7.113413 25 C 4.975473 7.966990 8.980282 4.462112 6.107101 26 C 5.265382 2.373805 3.622844 2.358976 2.975725 27 C 6.429431 3.622342 2.346947 2.646521 3.596636 28 C 7.599843 4.074699 1.344996 4.030771 4.595675 29 C 7.843851 3.614724 2.351661 4.944455 5.068260 30 C 6.924238 2.342225 3.608282 4.796056 4.646169 31 C 5.600352 1.354548 4.065421 3.685212 3.637098 32 H 8.071131 6.887243 6.619729 4.774882 3.125461 33 H 6.764424 3.341529 4.901009 4.262432 2.133118 34 H 4.125944 4.781532 5.735882 0.974340 3.240819 35 H 2.849044 2.275656 6.230998 3.357536 4.114453 36 H 2.453817 7.229890 10.617895 6.047329 6.865821 37 H 4.432298 8.684401 11.342560 6.555098 7.252255 38 H 6.777207 10.756608 12.648905 7.951260 8.741998 39 H 7.114944 9.724568 9.752539 5.779551 7.445473 40 H 4.914986 7.361347 7.988379 3.627049 5.631553 41 H 6.571577 4.511156 2.587011 2.248019 3.719226 42 H 8.878017 4.500828 2.596705 5.987904 6.030139 43 H 7.363721 2.555127 4.506593 5.765473 5.379509 44 H 4.130305 2.333369 6.147281 3.360638 2.075296 45 H 3.542444 3.868248 6.737214 2.708962 2.046091 46 H 4.208174 4.652084 5.516911 2.616563 5.170731 47 H 3.467152 4.384287 6.609440 3.938745 5.954789 48 H 4.613265 3.474297 4.914460 3.348681 5.237446 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474908 6.433489 0.000000 9 N 9.130952 11.230471 7.624178 0.000000 10 C 1.320067 1.359437 5.761541 9.920691 0.000000 11 C 2.203360 1.321601 5.650838 11.285607 2.088324 12 C 2.438496 3.602092 3.345664 9.962159 3.475261 13 C 3.300250 4.376339 2.955459 9.966864 4.273110 14 C 4.630815 5.868313 2.474252 10.036389 5.727111 15 C 5.748484 6.879052 3.182205 10.375074 6.761493 16 C 4.758311 6.437561 1.302996 8.884964 6.017176 17 C 6.085894 8.072806 2.305153 7.760257 7.403943 18 C 5.283095 7.386451 1.379654 6.861987 6.590352 19 C 8.208898 10.364135 6.481937 1.159880 9.083656 20 C 5.648029 7.875358 2.463315 5.387405 6.879361 21 C 6.533215 8.783929 3.726328 4.831220 7.726618 22 C 7.240559 9.496042 4.871019 3.508737 8.328482 23 C 7.164328 9.380392 5.079468 2.595287 8.158140 24 C 6.364633 8.532639 4.247536 3.509174 7.356252 25 C 5.555437 7.741182 2.868494 4.831924 6.676481 26 C 3.991737 4.275320 4.420375 11.307501 4.588510 27 C 4.331370 4.332022 5.187057 11.480818 4.663750 28 C 5.392780 4.860957 6.538106 12.795194 5.473959 29 C 6.086642 5.317351 7.208605 13.880477 6.151021 30 C 5.850795 5.267348 6.681810 13.746640 6.093918 31 C 4.871833 4.764838 5.351193 12.525463 5.361306 32 H 2.099332 2.151402 6.395864 9.641880 1.080850 33 H 3.231524 2.148822 6.124506 12.221539 3.147902 34 H 3.268725 5.018949 1.925023 8.128740 4.392254 35 H 5.106484 6.100392 3.316501 10.930572 6.141486 36 H 6.957784 8.970625 3.347953 7.718759 8.264961 37 H 6.898743 9.103312 4.065833 5.634891 8.117151 38 H 8.059065 10.298218 5.827806 3.491495 9.116999 39 H 6.625470 8.681083 4.887633 3.492213 7.495235 40 H 5.167425 7.238741 2.525566 5.645400 6.259058 41 H 4.124549 4.412954 4.937201 10.679647 4.471828 42 H 7.022575 6.023961 8.283296 14.882901 6.958501 43 H 6.649922 5.944127 7.440704 14.656544 6.867201 44 H 3.262954 3.968438 4.036665 10.874815 4.124996 45 H 2.523230 4.196270 2.737807 9.113235 3.756675 46 H 5.645641 6.911289 3.002054 9.651302 6.644011 47 H 6.656620 7.875629 3.486552 10.576485 7.732683 48 H 6.074302 6.860933 4.184710 11.331256 6.938521 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346468 1.553549 0.000000 14 C 4.760475 2.549203 1.563820 0.000000 15 C 5.839388 3.921314 2.560317 1.535518 0.000000 16 C 5.443268 2.968100 2.521189 1.506490 2.487514 17 C 7.221061 4.774994 4.810130 3.917142 4.683907 18 C 6.669082 4.355397 4.256065 3.668842 4.359588 19 C 10.331632 8.891746 8.888443 8.909163 9.277008 20 C 7.373578 5.318877 5.260976 4.931324 5.495023 21 C 8.341991 6.338706 6.491640 6.137465 6.787034 22 C 9.213037 7.410245 7.553632 7.333918 7.902487 23 C 9.216821 7.603594 7.587272 7.527946 7.942462 24 C 8.350043 6.779993 6.569374 6.589088 6.879192 25 C 7.385741 5.594879 5.321897 5.229743 5.568094 26 C 3.218356 2.512438 1.526216 2.538111 3.003433 27 C 3.606824 3.567889 2.533199 3.629260 3.682257 28 C 4.238065 4.702645 3.806464 4.778927 4.684794 29 C 4.539334 5.064515 4.351075 5.133812 5.125898 30 C 4.231278 4.383474 3.849079 4.427616 4.658531 31 C 3.574332 3.107889 2.562986 3.125105 3.624820 32 H 3.132000 4.461947 5.200787 6.636753 7.616031 33 H 1.080474 2.854691 3.539705 4.812795 5.838536 34 H 4.377349 2.655984 1.924536 2.487253 3.074901 35 H 4.871929 2.749847 2.166452 1.092095 2.154447 36 H 8.144919 5.732967 5.869145 4.953808 5.683824 37 H 8.579851 6.488057 6.780947 6.303450 7.067005 38 H 10.040539 8.262485 8.509971 8.263263 8.882857 39 H 8.603912 7.243254 6.914073 7.064309 7.216236 40 H 6.853615 5.129587 4.619127 4.608369 4.789449 41 H 3.914860 3.808127 2.725531 3.871167 3.833130 42 H 5.362794 6.109104 5.433931 6.185443 6.093717 43 H 4.885541 5.066542 4.698369 5.102207 5.371529 44 H 2.733054 1.090353 2.190389 2.807520 4.226518 45 H 3.308901 1.090307 2.180509 2.762175 4.198940 46 H 6.024476 4.220777 2.782023 2.169589 1.092042 47 H 6.795270 4.715259 3.510883 2.171454 1.092338 48 H 5.800461 4.242324 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734817 6.613608 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716914 3.034754 2.503540 3.719555 1.400270 22 C 5.972901 4.411616 3.775451 2.453540 2.420886 23 C 6.316404 5.202678 4.266711 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399888 26 C 3.866646 6.243121 5.748417 10.258310 6.749351 27 C 4.882135 7.240734 6.554650 10.497510 7.363624 28 C 6.137800 8.534629 7.908690 11.833276 8.745127 29 C 6.585761 8.991475 8.551210 12.879025 9.538995 30 C 5.874265 8.214342 7.955355 12.693626 9.079823 31 C 4.527892 6.848532 6.598282 11.451018 7.747301 32 H 6.813580 8.023873 7.121816 8.900108 7.202393 33 H 5.697557 7.608599 7.193669 11.236315 8.050494 34 H 2.452002 4.194246 3.174508 7.071591 3.771573 35 H 2.120066 4.267418 4.329160 9.789919 5.699099 36 H 3.489657 1.079783 2.208825 6.611454 2.940126 37 H 4.822880 2.753565 2.729251 4.584709 2.161174 38 H 6.859451 5.077062 4.648565 2.675474 3.403656 39 H 6.179953 5.875692 4.633374 2.675764 3.404001 40 H 3.778792 4.023063 2.686563 4.593499 2.150984 41 H 4.904002 7.143183 6.283065 9.739440 6.904960 42 H 7.650933 10.059275 9.629037 13.897632 10.610874 43 H 6.517924 8.773565 8.655011 13.585527 9.854563 44 H 3.355908 5.095321 4.951003 9.787748 6.059339 45 H 2.579885 3.931296 3.509410 8.029869 4.423641 46 H 2.771802 4.805580 4.202199 8.590309 5.102664 47 H 2.697381 4.500988 4.416694 9.468572 5.611715 48 H 3.440365 5.716436 5.412410 10.249492 6.538378 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042161 8.997673 7.904379 6.702290 27 C 8.678486 9.580638 9.336992 8.131185 7.056139 28 C 10.061683 10.963916 10.697448 9.471472 8.420865 29 C 10.818122 11.820046 11.680426 10.509890 9.377772 30 C 10.293781 11.396275 11.419260 10.342823 9.121045 31 C 8.937341 10.064292 10.147499 9.121723 7.867519 32 H 7.960962 8.394874 8.119085 7.370010 6.881431 33 H 9.047356 10.006014 10.068851 9.184510 8.136862 34 H 5.091056 5.977832 5.817854 4.708851 3.526300 35 H 6.793403 8.061469 8.385644 7.534648 6.162428 36 H 2.942684 4.262047 5.272456 5.281620 4.281390 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408601 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083569 41 H 8.238496 9.025714 8.650139 7.391592 6.418394 42 H 11.896110 12.886881 12.719239 11.529047 10.418867 43 H 11.021548 12.176216 12.282536 11.252414 9.997890 44 H 6.996621 8.148983 8.469345 7.717549 6.493395 45 H 5.341898 6.429246 6.724701 6.024430 4.851803 46 H 6.461412 7.448581 7.318938 6.159307 4.927814 47 H 6.817044 7.974670 8.117566 7.145120 5.828715 48 H 7.844023 8.946155 8.937929 7.824546 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394090 1.384320 32 H 5.558358 5.490953 6.267641 7.034755 7.088520 33 H 3.050990 3.546340 3.921095 3.901375 3.445895 34 H 3.196726 3.609198 4.993517 5.877000 5.634877 35 H 2.758593 4.040294 4.998825 5.055942 4.099692 36 H 7.296783 8.315937 9.604807 10.031305 9.209703 37 H 8.304485 9.118025 10.486872 11.128955 10.480281 38 H 10.013482 10.596779 11.980948 12.806961 12.337472 39 H 8.131351 8.173696 9.460890 10.592088 10.566658 40 H 5.897908 6.136958 7.479925 8.485699 8.319979 41 H 2.146072 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993507 4.929153 4.988483 4.059690 45 H 3.461373 4.469058 5.690007 6.121756 5.431179 46 H 3.332405 3.678396 4.770481 5.475860 5.248009 47 H 4.010066 4.742929 5.666534 5.989645 5.425128 48 H 2.668691 3.205904 3.956527 4.270608 3.875148 31 32 33 34 35 31 C 0.000000 32 H 6.397953 0.000000 33 H 2.983419 4.162814 0.000000 34 H 4.434693 5.028092 4.942255 0.000000 35 H 2.824044 7.125560 4.716797 3.490236 0.000000 36 H 7.846225 8.838187 8.537210 5.234521 5.212480 37 H 9.101644 8.418662 9.218597 5.621533 6.806360 38 H 10.990834 9.141448 10.837531 6.998548 8.928203 39 H 9.422067 7.417818 9.465102 4.995624 8.072096 40 H 7.124493 6.528200 7.565063 2.751874 5.623882 41 H 3.367036 5.153578 4.130067 3.169737 4.522756 42 H 3.386796 7.792894 4.663351 6.930435 6.063200 43 H 2.135623 7.880951 3.960713 6.556436 4.572406 44 H 2.822173 5.161156 2.695142 3.633985 2.562069 45 H 4.114048 4.606102 3.796245 2.540240 3.070560 46 H 4.258792 7.390706 6.181447 2.647057 3.061419 47 H 4.432381 8.586982 6.758023 3.887981 2.512297 48 H 3.076398 7.832988 5.641102 3.742179 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726903 2.457289 0.000000 39 H 6.291961 4.957421 4.303630 0.000000 40 H 4.747578 4.298184 4.956597 2.472028 0.000000 41 H 8.218918 8.789532 10.064166 7.331624 5.454521 42 H 11.095226 12.212022 13.878308 11.570461 9.507083 43 H 9.719897 11.124371 13.085660 11.528626 9.238320 44 H 5.985370 7.000007 8.945119 8.242293 6.076008 45 H 4.836774 5.447673 7.241200 6.598953 4.561653 46 H 5.816432 6.898902 8.475490 6.380549 4.040501 47 H 5.392954 7.007422 8.908447 7.556116 5.157916 48 H 6.714256 8.125772 9.936632 8.085527 5.700060 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476351 5.985453 4.539446 0.000000 45 H 4.538417 7.176930 6.087827 1.771894 0.000000 46 H 3.518050 6.435683 6.082402 4.762044 4.411713 47 H 4.911844 6.909038 6.005494 4.906302 4.853280 48 H 3.563990 5.171791 4.573262 4.423883 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318840 0.0729702 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4670159003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4245591954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-3695.chk" B after Tr= -0.001680 0.000215 -0.000244 Rot= 1.000000 -0.000009 -0.000034 0.000030 Ang= -0.01 deg. B after Tr= 0.018302 0.006427 -0.008775 Rot= 1.000000 -0.000243 0.000270 -0.000371 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3602 3435. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3653 3549. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 0.000002019 0.000001437 2 9 0.000000568 0.000001763 0.000001224 3 9 -0.000001525 -0.000000667 -0.000000798 4 8 -0.000000216 -0.000000724 -0.000000633 5 7 0.000001608 -0.000000150 -0.000000286 6 7 0.000001525 -0.000000766 -0.000000038 7 7 0.000002000 -0.000001270 -0.000000784 8 7 -0.000000438 0.000000603 -0.000000079 9 7 0.000000044 -0.000003198 -0.000001806 10 6 0.000002067 -0.000002060 -0.000000612 11 6 0.000001765 -0.000000553 0.000000308 12 6 0.000001071 0.000000180 0.000000265 13 6 -0.000000294 0.000000461 0.000000138 14 6 -0.000000440 0.000001347 0.000000583 15 6 -0.000001735 0.000001204 0.000000530 16 6 0.000000165 0.000000836 0.000000689 17 6 0.000000393 0.000001397 0.000000831 18 6 -0.000000024 0.000000333 0.000000320 19 6 -0.000000101 -0.000002452 -0.000001728 20 6 -0.000000156 -0.000000212 -0.000000260 21 6 0.000000489 -0.000000380 -0.000000043 22 6 0.000000395 -0.000000965 -0.000000431 23 6 -0.000000173 -0.000001737 -0.000001162 24 6 -0.000000587 -0.000001729 -0.000001449 25 6 -0.000000338 -0.000000927 -0.000000716 26 6 -0.000000664 0.000000677 0.000000420 27 6 -0.000000876 0.000000025 -0.000000333 28 6 -0.000001121 0.000000018 -0.000000055 29 6 -0.000000963 0.000000778 0.000000361 30 6 -0.000000333 0.000001272 0.000000720 31 6 0.000000140 0.000001079 0.000000991 32 1 0.000002324 -0.000002393 -0.000000987 33 1 0.000001951 0.000000026 0.000000494 34 1 -0.000000402 -0.000000488 -0.000000183 35 1 -0.000000111 0.000001830 0.000001151 36 1 0.000000314 0.000001616 0.000001099 37 1 0.000000985 0.000000185 0.000000398 38 1 0.000000791 -0.000001026 -0.000000493 39 1 -0.000001000 -0.000002330 -0.000001685 40 1 -0.000000877 -0.000001018 -0.000000765 41 1 -0.000001149 -0.000000654 -0.000000660 42 1 -0.000001030 0.000000775 0.000000205 43 1 -0.000000119 0.000001861 0.000001151 44 1 0.000001329 0.000000913 0.000000964 45 1 0.000001196 0.000000211 0.000000381 46 1 -0.000002202 0.000000833 0.000000048 47 1 -0.000002070 0.000001983 0.000000823 48 1 -0.000001960 0.000001470 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001568 RMS 0.000000205 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 Update second derivatives using D2CorX and points 77 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00040 0.00096 0.00205 0.00248 Eigenvalues --- 0.00392 0.00542 0.00651 0.00698 0.00910 Eigenvalues --- 0.01435 0.01503 0.01704 0.01759 0.01852 Eigenvalues --- 0.01867 0.02006 0.02039 0.02061 0.02104 Eigenvalues --- 0.02139 0.02176 0.02194 0.02243 0.02287 Eigenvalues --- 0.02331 0.02388 0.02490 0.02659 0.02745 Eigenvalues --- 0.02949 0.03117 0.03551 0.04057 0.04334 Eigenvalues --- 0.04576 0.04611 0.04891 0.05018 0.05378 Eigenvalues --- 0.05495 0.05528 0.05891 0.06660 0.07023 Eigenvalues --- 0.07444 0.08071 0.08423 0.08769 0.10443 Eigenvalues --- 0.11355 0.12005 0.12374 0.13546 0.13590 Eigenvalues --- 0.14102 0.14308 0.14375 0.15144 0.15243 Eigenvalues --- 0.15321 0.15697 0.15897 0.15902 0.16336 Eigenvalues --- 0.17285 0.17814 0.18219 0.18693 0.19111 Eigenvalues --- 0.19880 0.20556 0.21139 0.21493 0.21710 Eigenvalues --- 0.22354 0.22787 0.23029 0.23404 0.23612 Eigenvalues --- 0.24042 0.24771 0.25103 0.25602 0.25982 Eigenvalues --- 0.26805 0.27390 0.28339 0.28913 0.29785 Eigenvalues --- 0.30344 0.31668 0.31971 0.32857 0.33016 Eigenvalues --- 0.33769 0.34030 0.34387 0.34443 0.34785 Eigenvalues --- 0.34813 0.35174 0.35437 0.35571 0.35637 Eigenvalues --- 0.35671 0.35801 0.36022 0.36081 0.36426 Eigenvalues --- 0.36491 0.37092 0.38890 0.39674 0.40324 Eigenvalues --- 0.40803 0.41252 0.42191 0.42637 0.42817 Eigenvalues --- 0.43301 0.44651 0.46038 0.47160 0.47599 Eigenvalues --- 0.47646 0.48223 0.48729 0.49363 0.50170 Eigenvalues --- 0.52257 0.53006 0.54844 0.55857 0.58408 Eigenvalues --- 0.59708 0.61459 1.28761 RFO step: Lambda=-8.54624819D-08 EMin= 1.24480941D-07 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03573246 RMS(Int)= 0.00024776 Iteration 2 RMS(Cart)= 0.00046653 RMS(Int)= 0.00003742 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00056 0.00059 3.27583 R2 3.24649 0.00000 0.00000 -0.00265 -0.00266 3.24383 R3 2.55972 0.00000 0.00000 0.00485 0.00485 2.56457 R4 2.54167 0.00000 0.00000 -0.00080 -0.00080 2.54087 R5 2.65426 0.00000 0.00000 0.00389 0.00389 2.65815 R6 1.84124 0.00000 0.00000 0.00391 0.00391 1.84514 R7 2.55562 0.00000 0.00000 -0.00021 -0.00021 2.55541 R8 2.54000 0.00000 0.00000 0.00745 0.00745 2.54746 R9 2.73585 0.00000 0.00000 -0.00651 -0.00651 2.72934 R10 2.49457 0.00000 0.00000 0.00086 0.00087 2.49543 R11 2.56896 0.00000 0.00000 -0.00479 -0.00479 2.56417 R12 2.49746 0.00000 0.00000 0.00147 0.00146 2.49893 R13 2.46231 0.00000 0.00000 -0.00640 -0.00637 2.45593 R14 2.60717 0.00000 0.00000 -0.00075 -0.00077 2.60640 R15 2.19185 0.00000 0.00000 0.00033 0.00033 2.19218 R16 2.04251 0.00000 0.00000 -0.00033 -0.00033 2.04218 R17 2.04180 0.00000 0.00000 0.00003 0.00003 2.04183 R18 2.93578 0.00000 0.00000 -0.00368 -0.00368 2.93210 R19 2.06047 0.00000 0.00000 -0.00757 -0.00757 2.05290 R20 2.06038 0.00000 0.00000 -0.00267 -0.00267 2.05772 R21 2.95519 0.00000 0.00000 -0.00555 -0.00555 2.94964 R22 2.88413 0.00000 0.00000 -0.00379 -0.00379 2.88034 R23 2.90171 0.00000 0.00000 -0.00337 -0.00337 2.89834 R24 2.84685 0.00000 0.00000 0.00536 0.00536 2.85221 R25 2.06376 0.00000 0.00000 -0.00096 -0.00096 2.06280 R26 2.06366 0.00000 0.00000 0.00513 0.00513 2.06879 R27 2.06422 0.00000 0.00000 0.00227 0.00227 2.06649 R28 2.06410 0.00000 0.00000 -0.00490 -0.00490 2.05920 R29 2.58136 0.00000 0.00000 0.00032 0.00029 2.58165 R30 2.04049 0.00000 0.00000 -0.00406 -0.00406 2.03644 R31 2.78672 0.00000 0.00000 -0.00181 -0.00181 2.78490 R32 2.71253 0.00000 0.00000 0.00172 0.00172 2.71425 R33 2.64613 0.00000 0.00000 0.00344 0.00344 2.64957 R34 2.64541 0.00000 0.00000 -0.00908 -0.00908 2.63633 R35 2.61841 0.00000 0.00000 0.00207 0.00207 2.62047 R36 2.04920 0.00000 0.00000 -0.00155 -0.00155 2.04765 R37 2.64507 0.00000 0.00000 0.00057 0.00057 2.64563 R38 2.04820 0.00000 0.00000 -0.00363 -0.00363 2.04457 R39 2.64404 0.00000 0.00000 0.00548 0.00548 2.64952 R40 2.61938 0.00000 0.00000 0.00215 0.00216 2.62153 R41 2.04843 0.00000 0.00000 0.00041 0.00041 2.04884 R42 2.04765 0.00000 0.00000 -0.00140 -0.00140 2.04625 R43 2.63382 0.00000 0.00000 -0.00049 -0.00049 2.63333 R44 2.63596 0.00000 0.00000 -0.00499 -0.00498 2.63097 R45 2.61783 0.00000 0.00000 -0.00316 -0.00316 2.61467 R46 2.04399 0.00000 0.00000 0.00256 0.00256 2.04655 R47 2.61715 0.00000 0.00000 0.00002 0.00002 2.61717 R48 2.62746 0.00000 0.00000 -0.00665 -0.00665 2.62081 R49 2.04688 0.00000 0.00000 -0.00376 -0.00376 2.04312 R50 2.61599 0.00000 0.00000 0.00773 0.00773 2.62372 R51 2.04730 0.00000 0.00000 0.00111 0.00111 2.04840 A1 1.56336 0.00000 0.00000 0.00365 0.00373 1.56709 A2 1.86041 0.00000 0.00000 0.00172 0.00172 1.86214 A3 1.91280 0.00000 0.00000 -0.00243 -0.00243 1.91036 A4 2.11321 0.00000 0.00000 0.00172 0.00171 2.11492 A5 2.25531 0.00000 0.00000 0.00051 0.00050 2.25582 A6 1.78844 0.00000 0.00000 0.00053 0.00053 1.78897 A7 1.78574 0.00000 0.00000 0.00029 0.00030 1.78603 A8 1.95761 0.00000 0.00000 0.00017 0.00023 1.95783 A9 2.00886 0.00000 0.00000 0.00248 0.00247 2.01133 A10 2.12279 0.00000 0.00000 -0.00404 -0.00406 2.11873 A11 2.15151 0.00000 0.00000 0.00149 0.00147 2.15298 A12 1.92893 0.00000 0.00000 -0.00085 -0.00086 1.92807 A13 2.14437 0.00000 0.00000 0.00408 0.00408 2.14845 A14 2.20986 0.00000 0.00000 -0.00320 -0.00320 2.20665 A15 1.95448 0.00000 0.00000 0.00682 0.00682 1.96130 A16 1.90045 0.00000 0.00000 -0.01118 -0.01119 1.88926 A17 1.86046 0.00000 0.00000 -0.00884 -0.00891 1.85156 A18 1.93142 0.00000 0.00000 -0.00518 -0.00517 1.92625 A19 1.91788 0.00000 0.00000 0.01210 0.01211 1.92998 A20 1.89703 0.00000 0.00000 0.00611 0.00606 1.90309 A21 1.91345 0.00000 0.00000 -0.00626 -0.00625 1.90720 A22 1.92946 0.00000 0.00000 0.00436 0.00433 1.93379 A23 1.86972 0.00000 0.00000 0.00089 0.00087 1.87059 A24 1.91495 0.00000 0.00000 -0.00435 -0.00435 1.91060 A25 1.90813 0.00000 0.00000 0.00127 0.00128 1.90941 A26 1.92757 0.00000 0.00000 0.00414 0.00413 1.93170 A27 1.94419 0.00000 0.00000 0.00304 0.00304 1.94723 A28 1.92661 0.00000 0.00000 -0.00008 -0.00007 1.92654 A29 1.88490 0.00000 0.00000 0.00793 0.00793 1.89283 A30 1.91482 0.00000 0.00000 -0.00499 -0.00500 1.90982 A31 1.90217 0.00000 0.00000 -0.00413 -0.00416 1.89801 A32 1.88997 0.00000 0.00000 -0.00176 -0.00179 1.88819 A33 1.92294 0.00000 0.00000 -0.00140 -0.00140 1.92154 A34 1.92521 0.00000 0.00000 -0.00347 -0.00347 1.92174 A35 1.92879 0.00000 0.00000 0.00430 0.00430 1.93310 A36 1.89862 0.00000 0.00000 -0.00280 -0.00281 1.89581 A37 1.89674 0.00000 0.00000 0.00162 0.00161 1.89835 A38 1.89079 0.00000 0.00000 0.00176 0.00177 1.89255 A39 1.98480 0.00000 0.00000 -0.00199 -0.00219 1.98261 A40 2.14655 0.00000 0.00000 -0.00002 -0.00034 2.14620 A41 2.15175 0.00000 0.00000 0.00257 0.00225 2.15400 A42 1.92595 0.00000 0.00000 -0.00588 -0.00594 1.92001 A43 2.10966 0.00000 0.00000 -0.00520 -0.00524 2.10443 A44 2.24736 0.00000 0.00000 0.01074 0.01071 2.25807 A45 1.99295 0.00000 0.00000 0.00419 0.00417 1.99712 A46 2.08176 0.00000 0.00000 -0.00113 -0.00112 2.08064 A47 2.20843 0.00000 0.00000 -0.00303 -0.00303 2.20540 A48 2.11334 0.00000 0.00000 0.00046 0.00042 2.11377 A49 2.09043 0.00000 0.00000 0.00259 0.00256 2.09299 A50 2.07942 0.00000 0.00000 -0.00308 -0.00310 2.07632 A51 2.10629 0.00000 0.00000 0.00489 0.00490 2.11118 A52 2.10033 0.00000 0.00000 0.00025 0.00024 2.10057 A53 2.07642 0.00000 0.00000 -0.00506 -0.00507 2.07135 A54 2.08790 0.00000 0.00000 -0.00219 -0.00219 2.08571 A55 2.09914 0.00000 0.00000 0.00196 0.00196 2.10110 A56 2.09610 0.00000 0.00000 0.00018 0.00018 2.09628 A57 2.09185 0.00000 0.00000 0.00349 0.00348 2.09533 A58 2.09278 0.00000 0.00000 0.00052 0.00051 2.09328 A59 2.09856 0.00000 0.00000 -0.00404 -0.00404 2.09451 A60 2.08781 0.00000 0.00000 0.00282 0.00283 2.09064 A61 2.09581 0.00000 0.00000 -0.00268 -0.00269 2.09312 A62 2.09956 0.00000 0.00000 -0.00012 -0.00013 2.09943 A63 2.10635 0.00000 0.00000 0.00153 0.00152 2.10787 A64 2.08530 0.00000 0.00000 0.00293 0.00290 2.08820 A65 2.09151 0.00000 0.00000 -0.00439 -0.00441 2.08710 A66 2.09929 0.00000 0.00000 0.00053 0.00054 2.09983 A67 2.13974 0.00000 0.00000 0.00152 0.00153 2.14126 A68 2.04374 0.00000 0.00000 -0.00187 -0.00190 2.04185 A69 2.09303 0.00000 0.00000 0.00023 0.00017 2.09319 A70 2.08888 0.00000 0.00000 -0.00205 -0.00208 2.08681 A71 2.10127 0.00000 0.00000 0.00188 0.00186 2.10313 A72 2.06882 0.00000 0.00000 0.00076 0.00073 2.06956 A73 2.07605 0.00000 0.00000 -0.00344 -0.00346 2.07259 A74 2.13831 0.00000 0.00000 0.00270 0.00262 2.14093 A75 2.06195 0.00000 0.00000 -0.00172 -0.00176 2.06020 A76 2.10266 0.00000 0.00000 0.00465 0.00467 2.10733 A77 2.11857 0.00000 0.00000 -0.00293 -0.00291 2.11566 A78 2.08166 0.00000 0.00000 -0.00059 -0.00063 2.08103 A79 2.11823 0.00000 0.00000 0.00012 0.00014 2.11837 A80 2.08330 0.00000 0.00000 0.00048 0.00049 2.08379 A81 2.08373 0.00000 0.00000 0.00295 0.00296 2.08669 A82 2.05172 0.00000 0.00000 -0.00416 -0.00415 2.04757 A83 2.14768 0.00000 0.00000 0.00123 0.00120 2.14888 A84 3.14157 0.00000 0.00000 -0.01494 -0.01494 3.12663 A85 3.14182 0.00000 0.00000 -0.00201 -0.00201 3.13980 D1 0.00028 0.00000 0.00000 -0.01348 -0.01349 -0.01321 D2 3.12757 0.00000 0.00000 0.02967 0.02959 -3.12603 D3 0.00806 0.00000 0.00000 0.00466 0.00466 0.01271 D4 -3.11316 0.00000 0.00000 0.02055 0.02041 -3.09275 D5 1.26607 0.00000 0.00000 0.00322 0.00321 1.26928 D6 -0.84724 0.00000 0.00000 0.00993 0.00993 -0.83731 D7 -2.94836 0.00000 0.00000 0.00184 0.00184 -2.94652 D8 0.00503 0.00000 0.00000 -0.00462 -0.00461 0.00042 D9 3.08676 0.00000 0.00000 -0.00797 -0.00796 3.07880 D10 -0.00601 0.00000 0.00000 0.00312 0.00312 -0.00289 D11 -3.13995 0.00000 0.00000 0.00027 0.00026 -3.13968 D12 -3.08142 0.00000 0.00000 0.00679 0.00679 -3.07463 D13 0.06783 0.00000 0.00000 0.00394 0.00393 0.07176 D14 -1.58159 0.00000 0.00000 0.00098 0.00099 -1.58059 D15 2.56001 0.00000 0.00000 0.01081 0.01084 2.57085 D16 0.51638 0.00000 0.00000 0.01408 0.01404 0.53043 D17 1.48720 0.00000 0.00000 -0.00320 -0.00319 1.48401 D18 -0.65439 0.00000 0.00000 0.00664 0.00666 -0.64773 D19 -2.69802 0.00000 0.00000 0.00991 0.00986 -2.68816 D20 -0.00261 0.00000 0.00000 0.00479 0.00480 0.00218 D21 3.13199 0.00000 0.00000 -0.00611 -0.00609 3.12590 D22 -0.00082 0.00000 0.00000 -0.00304 -0.00304 -0.00385 D23 -3.13529 0.00000 0.00000 0.00809 0.00811 -3.12718 D24 0.00405 0.00000 0.00000 -0.00016 -0.00016 0.00389 D25 3.13763 0.00000 0.00000 0.00286 0.00285 3.14049 D26 -0.00856 0.00000 0.00000 0.01834 0.01831 0.00975 D27 -3.13579 0.00000 0.00000 -0.02494 -0.02496 3.12243 D28 0.01517 0.00000 0.00000 -0.01472 -0.01475 0.00042 D29 -3.13625 0.00000 0.00000 -0.01169 -0.01173 3.13521 D30 0.95376 0.00000 0.00000 -0.00700 -0.00699 0.94678 D31 3.07581 0.00000 0.00000 -0.00838 -0.00835 3.06746 D32 -1.09104 0.00000 0.00000 -0.00520 -0.00518 -1.09622 D33 3.07766 0.00000 0.00000 -0.02026 -0.02027 3.05740 D34 -1.08347 0.00000 0.00000 -0.02164 -0.02163 -1.10510 D35 1.03286 0.00000 0.00000 -0.01846 -0.01846 1.01440 D36 -1.11039 0.00000 0.00000 -0.00815 -0.00817 -1.11857 D37 1.01166 0.00000 0.00000 -0.00953 -0.00954 1.00212 D38 3.12799 0.00000 0.00000 -0.00635 -0.00636 3.12162 D39 -1.04274 0.00000 0.00000 0.00775 0.00775 -1.03500 D40 1.08905 0.00000 0.00000 0.00342 0.00341 1.09246 D41 -3.13099 0.00000 0.00000 0.00597 0.00596 -3.12503 D42 3.12802 0.00000 0.00000 0.01558 0.01559 -3.13957 D43 -1.02337 0.00000 0.00000 0.01126 0.01126 -1.01211 D44 1.03978 0.00000 0.00000 0.01381 0.01380 1.05358 D45 1.02343 0.00000 0.00000 0.01417 0.01419 1.03762 D46 -3.12796 0.00000 0.00000 0.00984 0.00985 -3.11810 D47 -1.06481 0.00000 0.00000 0.01240 0.01240 -1.05241 D48 -0.02860 0.00000 0.00000 0.01982 0.01982 -0.00878 D49 -3.13841 0.00000 0.00000 0.01260 0.01260 -3.12582 D50 2.04360 0.00000 0.00000 0.01356 0.01357 2.05717 D51 -1.06621 0.00000 0.00000 0.00635 0.00634 -1.05987 D52 -2.13093 0.00000 0.00000 0.01160 0.01161 -2.11932 D53 1.04245 0.00000 0.00000 0.00439 0.00439 1.04683 D54 1.00723 0.00000 0.00000 -0.01004 -0.01004 0.99719 D55 3.10364 0.00000 0.00000 -0.01663 -0.01663 3.08702 D56 -1.08913 0.00000 0.00000 -0.01391 -0.01391 -1.10304 D57 -1.13136 0.00000 0.00000 -0.00853 -0.00853 -1.13989 D58 0.96505 0.00000 0.00000 -0.01513 -0.01512 0.94993 D59 3.05546 0.00000 0.00000 -0.01241 -0.01240 3.04306 D60 3.08520 0.00000 0.00000 -0.00103 -0.00104 3.08416 D61 -1.10157 0.00000 0.00000 -0.00762 -0.00763 -1.10920 D62 0.98884 0.00000 0.00000 -0.00490 -0.00491 0.98393 D63 2.36973 0.00000 0.00000 -0.02473 -0.02475 2.34498 D64 -0.78754 0.00000 0.00000 0.02249 0.02250 -0.76503 D65 -1.76446 0.00000 0.00000 -0.02433 -0.02435 -1.78881 D66 1.36146 0.00000 0.00000 0.02289 0.02290 1.38437 D67 0.30970 0.00000 0.00000 -0.03323 -0.03325 0.27645 D68 -2.84757 0.00000 0.00000 0.01399 0.01401 -2.83356 D69 -0.01466 0.00000 0.00000 0.00441 0.00441 -0.01025 D70 3.13761 0.00000 0.00000 0.00111 0.00112 3.13872 D71 3.10451 0.00000 0.00000 -0.01334 -0.01341 3.09110 D72 -0.02641 0.00000 0.00000 -0.01664 -0.01670 -0.04311 D73 2.83189 0.00000 0.00000 0.00684 0.00684 2.83873 D74 -0.30745 0.00000 0.00000 0.02117 0.02119 -0.28626 D75 -0.32087 0.00000 0.00000 0.01032 0.01030 -0.31057 D76 2.82298 0.00000 0.00000 0.02465 0.02465 2.84763 D77 3.13269 0.00000 0.00000 0.00731 0.00730 3.13998 D78 -0.02738 0.00000 0.00000 0.01268 0.01267 -0.01471 D79 -0.01114 0.00000 0.00000 -0.00692 -0.00692 -0.01806 D80 3.11197 0.00000 0.00000 -0.00155 -0.00155 3.11043 D81 -3.13633 0.00000 0.00000 -0.00705 -0.00706 3.13979 D82 -0.00131 0.00000 0.00000 0.00516 0.00517 0.00386 D83 0.00747 0.00000 0.00000 0.00699 0.00698 0.01445 D84 -3.14070 0.00000 0.00000 0.01920 0.01921 -3.12148 D85 0.00728 0.00000 0.00000 0.00133 0.00132 0.00860 D86 3.13922 0.00000 0.00000 -0.00422 -0.00424 3.13499 D87 -3.11609 0.00000 0.00000 -0.00402 -0.00401 -3.12010 D88 0.01586 0.00000 0.00000 -0.00957 -0.00957 0.00628 D89 3.13789 0.00000 0.00000 -0.00401 -0.00401 3.13388 D90 0.00034 0.00000 0.00000 0.00427 0.00427 0.00460 D91 0.00593 0.00000 0.00000 0.00153 0.00152 0.00745 D92 -3.13162 0.00000 0.00000 0.00981 0.00980 -3.12183 D93 -3.14150 0.00000 0.00000 0.00410 0.00409 -3.13742 D94 0.00329 0.00000 0.00000 -0.00072 -0.00073 0.00257 D95 -0.00395 0.00000 0.00000 -0.00417 -0.00418 -0.00813 D96 3.14085 0.00000 0.00000 -0.00900 -0.00899 3.13186 D97 -0.00001 0.00000 0.00000 -0.00152 -0.00153 -0.00154 D98 -3.13501 0.00000 0.00000 -0.01380 -0.01378 3.13440 D99 3.13837 0.00000 0.00000 0.00331 0.00330 -3.14152 D100 0.00337 0.00000 0.00000 -0.00897 -0.00895 -0.00558 D101 -3.10973 0.00000 0.00000 -0.01447 -0.01444 -3.12417 D102 0.02731 0.00000 0.00000 0.00156 0.00157 0.02888 D103 0.00179 0.00000 0.00000 -0.00758 -0.00756 -0.00577 D104 3.13883 0.00000 0.00000 0.00844 0.00845 -3.13591 D105 -0.02203 0.00000 0.00000 -0.00507 -0.00507 -0.02710 D106 3.10882 0.00000 0.00000 -0.00393 -0.00392 3.10491 D107 -3.13280 0.00000 0.00000 -0.01210 -0.01210 3.13828 D108 -0.00194 0.00000 0.00000 -0.01096 -0.01096 -0.01290 D109 3.13911 0.00000 0.00000 0.04221 0.04224 -3.10183 D110 -0.00048 0.00000 0.00000 0.02430 0.02432 0.02384 D111 0.00211 0.00000 0.00000 0.02607 0.02609 0.02820 D112 -3.13748 0.00000 0.00000 0.00817 0.00817 -3.12931 D113 -3.14039 0.00000 0.00000 -0.03967 -0.03964 3.10315 D114 0.00069 0.00000 0.00000 -0.03732 -0.03730 -0.03661 D115 -0.00081 0.00000 0.00000 -0.02169 -0.02169 -0.02250 D116 3.14027 0.00000 0.00000 -0.01934 -0.01934 3.12093 D117 0.00070 0.00000 0.00000 0.00291 0.00290 0.00361 D118 3.14115 0.00000 0.00000 0.00572 0.00571 -3.13632 D119 -3.14038 0.00000 0.00000 0.00054 0.00055 -3.13983 D120 0.00007 0.00000 0.00000 0.00335 0.00336 0.00343 D121 3.13174 0.00000 0.00000 0.01456 0.01456 -3.13689 D122 0.00069 0.00000 0.00000 0.01340 0.01340 0.01409 D123 -0.00874 0.00000 0.00000 0.01181 0.01181 0.00307 D124 -3.13978 0.00000 0.00000 0.01065 0.01065 -3.12914 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.136444 0.000006 NO RMS Displacement 0.035812 0.000004 NO Predicted change in Energy=-1.083556D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988324 7.930369 6.665926 2 9 0 -2.002714 10.827602 2.849570 3 9 0 2.357595 9.430554 -0.044692 4 8 0 1.074004 8.369353 4.445479 5 7 0 1.116663 11.127997 5.112785 6 7 0 2.148115 10.847811 5.941173 7 7 0 2.708910 12.516891 4.522439 8 7 0 -0.515051 7.346117 6.468175 9 7 0 3.804042 4.353060 11.999423 10 6 0 3.072933 11.703407 5.545626 11 6 0 1.471219 12.122613 4.274763 12 6 0 -0.103172 10.355568 5.149869 13 6 0 -0.066880 9.147202 4.177242 14 6 0 -1.367379 8.301416 4.349574 15 6 0 -1.380336 7.089358 3.409845 16 6 0 -1.503236 7.831094 5.777300 17 6 0 -2.206476 7.253097 8.035817 18 6 0 -0.892031 7.012004 7.752146 19 6 0 3.014628 4.796407 11.274170 20 6 0 0.108890 6.438882 8.669481 21 6 0 -0.106373 6.417456 10.054782 22 6 0 0.836718 5.875686 10.915008 23 6 0 2.025520 5.351815 10.393150 24 6 0 2.257940 5.382408 9.010822 25 6 0 1.302610 5.924090 8.163237 26 6 0 0.060049 9.653548 2.745207 27 6 0 1.175859 9.323039 1.978676 28 6 0 1.292885 9.803984 0.686617 29 6 0 0.349179 10.638559 0.111307 30 6 0 -0.766352 10.976985 0.862626 31 6 0 -0.893325 10.476203 2.151339 32 1 0 4.039630 11.749657 6.026482 33 1 0 0.809471 12.522088 3.519804 34 1 0 0.904906 7.904457 5.287292 35 1 0 -2.225068 8.935173 4.116592 36 1 0 -2.760389 7.046995 8.936930 37 1 0 -1.012704 6.837455 10.474652 38 1 0 0.663677 5.869536 11.983000 39 1 0 3.182970 4.984558 8.608923 40 1 0 1.488398 5.952137 7.096834 41 1 0 1.940907 8.681151 2.397656 42 1 0 0.481374 11.011563 -0.894835 43 1 0 -1.540643 11.622383 0.463977 44 1 0 -0.930766 11.014674 4.903253 45 1 0 -0.213998 10.015808 6.178448 46 1 0 -0.496225 6.467986 3.585172 47 1 0 -2.273468 6.484329 3.588954 48 1 0 -1.383546 7.408480 2.367946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.891826 0.000000 3 F 8.709868 5.416714 0.000000 4 O 4.650333 4.249249 4.789091 0.000000 5 N 5.430284 3.865604 5.569631 2.838527 0.000000 6 N 5.951448 5.175693 6.154923 3.087648 1.352266 7 N 7.621627 5.277461 5.523367 4.458802 2.193807 8 N 2.549026 5.237192 7.417170 2.768286 4.336148 9 N 9.347703 12.623705 13.150432 8.980300 10.027341 10 C 7.227013 5.813601 6.076942 4.040044 2.084573 11 C 6.571156 3.971957 5.166289 3.778080 1.348055 12 C 4.062526 3.020340 5.821897 2.413909 1.444305 13 C 4.026049 2.886852 4.876791 1.406633 2.489892 14 C 2.851425 3.005874 5.870261 2.444210 3.839598 15 C 3.727598 3.830893 5.602425 2.955455 5.044365 16 C 1.733493 4.219022 7.166581 2.950531 4.263217 17 C 1.716562 6.302045 9.532403 4.989800 5.882365 18 C 2.533320 6.310916 8.786361 4.079429 5.286064 19 C 8.191035 11.511860 12.248414 7.947514 9.036258 20 C 3.978881 7.588880 9.483859 4.743454 5.971054 21 C 4.698818 8.657978 10.823552 6.055367 6.936018 22 C 6.075143 9.881049 11.621754 6.937541 7.831406 23 C 6.758681 10.154631 11.211375 6.736892 7.878614 24 C 6.286010 9.260904 9.919665 5.582642 7.036263 25 C 4.967817 7.950136 8.987679 4.455703 6.034938 26 C 5.256801 2.375771 3.621048 2.359700 2.982592 27 C 6.422637 3.622912 2.345651 2.646698 3.617183 28 C 7.588894 4.072731 1.344570 4.029283 4.623313 29 C 7.838127 3.614585 2.348903 4.945676 5.083636 30 C 6.920789 2.344964 3.601905 4.798281 4.651065 31 C 5.590330 1.357112 4.060101 3.684058 3.638001 32 H 8.024213 6.888605 6.713169 4.766651 3.124907 33 H 6.738339 3.350953 4.965874 4.262870 2.139029 34 H 4.130198 4.789731 5.733179 0.976408 3.235198 35 H 2.844520 2.288247 6.209870 3.363360 4.119228 36 H 2.447399 7.205763 10.608706 6.051804 6.805159 37 H 4.427632 8.662752 11.346351 6.561401 7.189755 38 H 6.771663 10.729008 12.657630 7.951835 8.663513 39 H 7.109002 9.705804 9.763871 5.765313 7.364404 40 H 4.913260 7.348284 7.991012 3.611694 5.555552 41 H 6.563468 4.512608 2.588494 2.245510 3.746779 42 H 8.871171 4.497233 2.596640 5.987608 6.042239 43 H 7.361448 2.556607 4.501013 5.768097 5.377463 44 H 4.105301 2.324152 6.148570 3.350579 2.061239 45 H 3.504793 3.865223 6.758926 2.715316 2.035500 46 H 4.223762 4.670854 5.486074 2.611693 5.162432 47 H 3.474163 4.414071 6.582581 3.936054 5.947999 48 H 4.617392 3.507952 4.889349 3.358418 5.255472 6 7 8 9 10 6 N 0.000000 7 N 2.261221 0.000000 8 N 4.430806 6.396617 0.000000 9 N 9.034727 11.124420 7.629395 0.000000 10 C 1.320526 1.356901 5.719327 9.808854 0.000000 11 C 2.204592 1.322376 5.618829 11.201714 2.087179 12 C 2.436546 3.601776 3.311249 9.910238 3.472886 13 C 3.302987 4.379380 2.948413 9.957628 4.273767 14 C 4.623420 5.866536 2.475385 10.042575 5.720179 15 C 5.743132 6.886067 3.188734 10.399324 6.758892 16 C 4.739177 6.424449 1.299622 8.886998 5.999150 17 C 6.022621 8.013262 2.308045 7.761875 7.340195 18 C 5.218767 7.328135 1.379249 6.867492 6.526786 19 C 8.112410 10.260857 6.485156 1.160053 8.973642 20 C 5.571424 7.803861 2.461326 5.393822 6.801415 21 C 6.452329 8.702628 3.727356 4.830601 7.640795 22 C 7.154078 9.406149 4.874810 3.507044 8.233665 23 C 7.073974 9.288195 5.083028 2.596298 8.058429 24 C 6.269405 8.440959 4.243900 3.518768 7.254434 25 C 5.467676 7.661469 2.863440 4.841655 6.586837 26 C 4.000060 4.286462 4.417631 11.302795 4.595839 27 C 4.355640 4.361384 5.188738 11.490145 4.689155 28 C 5.425067 4.906987 6.537290 12.806173 5.512381 29 C 6.104694 5.343646 7.210883 13.884195 6.171269 30 C 5.856829 5.276646 6.683453 13.740202 6.099041 31 C 4.873530 4.771020 5.345615 12.511711 5.362688 32 H 2.097244 2.149792 6.350699 9.510057 1.080678 33 H 3.233913 2.147830 6.102288 12.149256 3.146022 34 H 3.261360 5.011385 1.929379 8.128352 4.381678 35 H 5.109991 6.110446 3.313487 10.930917 6.146061 36 H 6.893053 8.906218 3.350487 7.728383 8.198217 37 H 6.828336 9.029687 4.069183 5.630114 8.041469 38 H 7.968090 10.199523 5.829493 3.487385 9.015450 39 H 6.524228 8.582547 4.882123 3.504285 7.385040 40 H 5.073303 7.156336 2.520357 5.652843 6.163935 41 H 4.158589 4.451677 4.937932 10.695680 4.508351 42 H 7.038171 6.047710 8.285064 14.887501 6.976702 43 H 6.648802 5.943902 7.442357 14.644973 6.864023 44 H 3.253402 3.955871 4.010001 10.823638 4.112979 45 H 2.515573 4.188218 2.702188 9.060635 3.748649 46 H 5.632596 6.909458 3.013831 9.683224 6.632639 47 H 6.642538 7.879549 3.482043 10.593131 7.723428 48 H 6.088479 6.891001 4.191664 11.358346 6.957316 11 12 13 14 15 11 C 0.000000 12 C 2.523285 0.000000 13 C 3.350870 1.551602 0.000000 14 C 4.760755 2.541305 1.560882 0.000000 15 C 5.849198 3.914966 2.559060 1.533735 0.000000 16 C 5.433428 2.954119 2.521001 1.509325 2.483972 17 C 7.168205 4.730530 4.801470 3.923193 4.702014 18 C 6.617815 4.309706 4.244984 3.669610 4.370355 19 C 10.249249 8.839231 8.876458 8.912749 9.296286 20 C 7.312611 5.270016 5.248439 4.930517 5.504968 21 C 8.273224 6.290224 6.480629 6.139124 6.799236 22 C 9.138902 7.361356 7.544322 7.338060 7.919330 23 C 9.142517 7.553865 7.577640 7.532379 7.961499 24 C 8.275237 6.724145 6.553011 6.587167 6.893596 25 C 7.319176 5.540271 5.305856 5.227288 5.581288 26 C 3.229122 2.510352 1.524211 2.537677 3.015216 27 C 3.632750 3.571904 2.531602 3.623939 3.683981 28 C 4.275820 4.708910 3.803260 4.769903 4.683085 29 C 4.560237 5.066735 4.350755 5.135339 5.144745 30 C 4.238145 4.382513 3.850201 4.436070 4.688172 31 C 3.579200 3.103236 2.559988 3.128364 3.645784 32 H 3.131190 4.458110 5.201527 6.628585 7.611913 33 H 1.080488 2.860741 3.548249 4.820920 5.858490 34 H 4.374788 2.653875 1.928989 2.490014 3.067821 35 H 4.883373 2.754564 2.169426 1.091585 2.149441 36 H 8.087287 5.687644 5.858370 4.955591 5.696929 37 H 8.517124 6.446525 6.773987 6.307579 7.078849 38 H 9.958414 8.210008 8.497451 8.264891 8.897468 39 H 8.524486 7.184117 6.894123 7.060402 7.230792 40 H 6.785215 5.070894 4.599059 4.606735 4.807992 41 H 3.948139 3.815312 2.723111 3.859914 3.819554 42 H 5.379496 6.108230 5.431610 6.186002 6.113914 43 H 4.882995 5.062482 4.699663 5.114362 5.408526 44 H 2.718834 1.086348 2.181935 2.803384 4.223800 45 H 3.301909 1.088896 2.186537 2.759385 4.193998 46 H 6.026706 4.209045 2.777244 2.169029 1.094758 47 H 6.803181 4.704586 3.507992 2.168259 1.093537 48 H 5.831697 4.250150 2.833781 2.173579 1.089681 16 17 18 19 20 16 C 0.000000 17 C 2.435062 0.000000 18 C 2.223622 1.366148 0.000000 19 C 7.735373 6.616810 5.707496 0.000000 20 C 3.591923 2.534836 1.473708 4.233845 0.000000 21 C 4.716614 3.030667 2.504571 3.722278 1.402090 22 C 5.974533 4.409992 3.779350 2.457058 2.426791 23 C 6.317042 5.204007 4.271210 1.436317 2.797539 24 C 5.531561 4.937724 3.763265 2.457381 2.418898 25 C 4.147544 3.754488 2.483748 3.725665 1.395085 26 C 3.867659 6.236173 5.740527 10.250100 6.740436 27 C 4.881905 7.239739 6.553626 10.501318 7.363672 28 C 6.133974 8.530141 7.905107 11.837926 8.743676 29 C 6.589141 8.988358 8.548387 12.878076 9.536108 30 C 5.881637 8.209506 7.949992 12.684463 9.072344 31 C 4.529480 6.836656 6.585569 11.434956 7.732436 32 H 6.792687 7.954265 7.052982 8.771348 7.116214 33 H 5.696519 7.566544 7.153241 11.165977 8.000961 34 H 2.458584 4.202304 3.178201 7.067786 3.771041 35 H 2.120845 4.264980 4.323519 9.788499 5.692769 36 H 3.489771 1.077637 2.212622 6.624097 2.945181 37 H 4.826288 2.746955 2.730763 4.585249 2.162285 38 H 6.859587 5.072699 4.650332 2.679741 3.407544 39 H 6.171011 5.875445 4.631441 2.677178 3.401279 40 H 3.771143 4.028186 2.686856 4.595131 2.147832 41 H 4.899664 7.143458 6.283483 9.748672 6.907955 42 H 7.653199 10.055206 9.625644 13.897130 10.607747 43 H 6.527379 8.767369 8.648335 13.572203 9.844792 44 H 3.350651 5.058642 4.913152 9.737636 6.016912 45 H 2.568274 3.879737 3.458192 7.977001 4.370801 46 H 2.770841 4.832143 4.220935 8.616319 5.120274 47 H 2.682516 4.513324 4.418029 9.480274 5.611546 48 H 3.437532 5.729409 5.421107 10.270720 6.548040 21 22 23 24 25 21 C 0.000000 22 C 1.386695 0.000000 23 C 2.407292 1.400009 0.000000 24 C 2.784089 2.426751 1.402065 0.000000 25 C 2.409686 2.791351 2.413009 1.387254 0.000000 26 C 7.995615 9.034439 8.992164 7.895016 6.693867 27 C 8.678135 9.584221 9.343229 8.133299 7.058167 28 C 10.059275 10.966293 10.703988 9.474917 8.423391 29 C 10.811934 11.817047 11.682297 10.510559 9.379169 30 C 10.282053 11.386109 11.413501 10.336283 9.116539 31 C 8.919481 10.047870 10.134420 9.106576 7.854093 32 H 7.864408 8.286125 8.003550 7.254142 6.781905 33 H 8.989507 9.943060 10.006722 9.122739 8.083207 34 H 5.095372 5.982620 5.817348 4.696392 3.514410 35 H 6.788952 8.059370 8.384697 7.528146 6.155198 36 H 2.947832 4.268950 5.281964 5.287715 4.285729 37 H 1.083571 2.130558 3.382984 3.867438 3.396698 38 H 2.147375 1.081938 2.156449 3.407757 3.873216 39 H 3.868266 3.408377 2.158248 1.084200 2.148747 40 H 3.392532 3.874143 3.393316 2.140125 1.082829 41 H 8.243012 9.035217 8.661384 7.397038 6.422673 42 H 11.888877 12.883163 12.721468 11.531072 10.421395 43 H 11.005995 12.161431 12.272979 11.243446 9.991658 44 H 6.953581 8.103974 8.422979 7.665663 6.444339 45 H 5.290150 6.378057 6.673229 5.966675 4.793917 46 H 6.481542 7.473556 7.345312 6.180742 4.948768 47 H 6.819656 7.982153 8.127791 7.151541 5.833204 48 H 7.854982 8.962773 8.958544 7.841759 6.557762 26 27 28 29 30 26 C 0.000000 27 C 1.393499 0.000000 28 C 2.404228 1.383625 0.000000 29 C 2.826884 2.429209 1.384947 0.000000 30 C 2.445105 2.784473 2.376420 1.386875 0.000000 31 C 1.392251 2.375105 2.716028 2.394140 1.388412 32 H 5.567540 5.520362 6.312243 7.059976 7.096471 33 H 3.064336 3.569766 3.955847 3.921403 3.454151 34 H 3.199265 3.610088 4.992489 5.880048 5.640143 35 H 2.760166 4.035769 4.989545 5.056736 4.109154 36 H 7.286042 8.312143 9.596754 10.022991 9.198663 37 H 8.296113 9.118638 10.484353 11.122141 10.468403 38 H 10.000996 10.596015 11.978483 12.797639 12.320461 39 H 8.120053 8.173806 9.463732 10.592807 10.559898 40 H 5.888741 6.136465 7.481031 8.488695 8.318554 41 H 2.145688 1.082988 2.146705 3.404766 3.867354 42 H 3.907894 3.404480 2.148904 1.081171 2.155617 43 H 3.412116 3.867903 3.374171 2.159563 1.083967 44 H 2.737067 3.981538 4.918375 4.974180 4.044146 45 H 3.463159 4.477691 5.698752 6.124964 5.430186 46 H 3.341075 3.678046 4.767748 5.493279 5.274116 47 H 4.025066 4.748592 5.671203 6.019130 5.467012 48 H 2.695667 3.219879 3.965928 4.304435 3.921880 31 32 33 34 35 31 C 0.000000 32 H 6.400974 0.000000 33 H 2.992968 4.161011 0.000000 34 H 4.436408 5.015822 4.945265 0.000000 35 H 2.830288 7.128495 4.736089 3.497092 0.000000 36 H 7.828770 8.765044 8.489158 5.243041 5.204560 37 H 9.084728 8.333189 9.165440 5.632444 6.804055 38 H 10.968464 9.025131 10.765844 7.002256 8.923192 39 H 9.406101 7.291737 9.399308 4.974798 8.064445 40 H 7.113206 6.423836 7.511347 2.725152 5.618734 41 H 3.363890 5.195069 4.158384 3.166473 4.513825 42 H 3.384610 7.817327 4.677432 6.931969 6.062230 43 H 2.140079 7.880172 3.958609 6.562626 4.585971 44 H 2.804351 5.148464 2.686010 3.631890 2.572621 45 H 4.109873 4.595942 3.794380 2.550276 3.076268 46 H 4.275438 7.377671 6.193647 2.631317 3.059136 47 H 4.461680 8.574406 6.779663 3.873393 2.507465 48 H 3.114186 7.851213 5.681996 3.742404 2.469152 36 37 38 39 40 36 H 0.000000 37 H 2.337284 0.000000 38 H 4.731721 2.454025 0.000000 39 H 6.299584 4.951551 4.302839 0.000000 40 H 4.757821 4.295225 4.955967 2.468643 0.000000 41 H 8.217953 8.795504 10.070517 7.333986 5.452939 42 H 11.085596 12.203307 13.867672 11.573454 9.512027 43 H 9.706332 11.108009 13.063007 11.520129 9.236967 44 H 5.946474 6.963933 8.895927 8.186398 6.024403 45 H 4.786145 5.403446 7.187121 6.539119 4.500556 46 H 5.839777 6.918684 8.498649 6.401180 4.066521 47 H 5.399494 7.009070 8.914304 7.564531 5.171082 48 H 6.721452 8.135249 9.950314 8.104213 5.721134 41 42 43 44 45 41 H 0.000000 42 H 4.289704 0.000000 43 H 4.950873 2.511579 0.000000 44 H 4.468763 5.967577 4.521994 0.000000 45 H 4.551847 7.176796 6.082454 1.771331 0.000000 46 H 3.499701 6.455251 6.115593 4.753791 4.403609 47 H 4.899609 6.941857 6.058226 4.904514 4.839240 48 H 3.559854 5.206330 4.626743 4.431413 4.762974 46 47 48 46 H 0.000000 47 H 1.777322 0.000000 48 H 1.775812 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324452 0.0732647 0.0657958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.7308717902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.6884117531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.008631 -0.011230 0.015654 Rot= 1.000000 0.000489 -0.000277 0.000039 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2361 77. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3634 3498. Error on total polarization charges = 0.01051 SCF Done: E(RwB97XD) = -1794.99725026 A.U. after 11 cycles NFock= 11 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 -0.001861526 -0.000072482 -0.001485670 2 9 0.001794550 -0.000519141 -0.000448785 3 9 0.001521294 0.001028748 0.000441221 4 8 -0.001340081 -0.001717601 0.000706405 5 7 0.004079361 0.003895375 -0.003092419 6 7 0.000049146 -0.000324067 -0.000895133 7 7 -0.001641255 0.000340336 -0.001379330 8 7 0.002029340 -0.003085916 0.001124659 9 7 0.000036950 -0.000037969 -0.000734488 10 6 0.000345377 -0.000826603 0.002771539 11 6 0.000160247 -0.002237154 0.001509214 12 6 0.000295677 0.001467282 0.000089520 13 6 0.002251312 0.000106615 0.002820798 14 6 -0.000990069 -0.002756163 0.001264843 15 6 0.000979267 -0.002752431 0.001641904 16 6 -0.002040454 0.005112291 -0.001033243 17 6 0.000939998 0.000146908 -0.003306449 18 6 0.000461906 -0.000609889 0.001821516 19 6 -0.001117522 0.000495843 0.000699993 20 6 -0.001656349 0.001755845 0.003489873 21 6 0.000080473 -0.001068799 0.000229952 22 6 0.000189031 0.000318136 -0.002523413 23 6 0.000850995 0.000285657 -0.003273090 24 6 -0.000116991 -0.000222589 0.002279739 25 6 0.004199669 -0.001448227 -0.000345247 26 6 0.000080444 -0.000224101 0.000140837 27 6 0.000818680 -0.001907594 0.000399280 28 6 0.000288018 -0.001024270 -0.001490730 29 6 0.000484417 -0.000466653 0.000410021 30 6 -0.002138795 0.000008797 0.003977599 31 6 -0.002858787 0.002730814 -0.002563981 32 1 0.000348070 -0.000004784 -0.000233755 33 1 -0.000335863 -0.000311078 0.000224757 34 1 0.000000535 0.001593915 -0.001576290 35 1 0.000239859 0.000949351 -0.000007742 36 1 0.000029804 -0.000170416 0.001730011 37 1 -0.000508780 0.000501748 0.000009556 38 1 -0.000530759 -0.000147709 0.001243004 39 1 -0.000207895 -0.000020274 -0.000097808 40 1 -0.000338171 -0.000488054 -0.000607487 41 1 -0.000642487 0.000491313 -0.000618794 42 1 0.000384535 -0.000208294 -0.001508707 43 1 0.000154968 -0.000323128 0.000351557 44 1 -0.003023419 0.001107027 0.000224942 45 1 -0.001077794 -0.001276771 0.000277859 46 1 -0.001350630 0.000923785 -0.000523297 47 1 0.000573424 0.000363420 -0.000525188 48 1 0.000110280 0.000628947 -0.001609557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005112291 RMS 0.001518352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003895037 RMS 0.000851990 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 DE= 5.07D-04 DEPred=-1.08D-08 R=-4.68D+04 Trust test=-4.68D+04 RLast= 1.60D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00038 0.00095 0.00204 0.00248 0.00385 Eigenvalues --- 0.00505 0.00628 0.00680 0.00864 0.01423 Eigenvalues --- 0.01488 0.01673 0.01727 0.01815 0.01856 Eigenvalues --- 0.01990 0.02030 0.02042 0.02104 0.02122 Eigenvalues --- 0.02159 0.02194 0.02215 0.02267 0.02301 Eigenvalues --- 0.02331 0.02391 0.02630 0.02665 0.02771 Eigenvalues --- 0.02956 0.03160 0.03549 0.04120 0.04337 Eigenvalues --- 0.04562 0.04828 0.04988 0.05253 0.05393 Eigenvalues --- 0.05477 0.05548 0.06049 0.06877 0.07110 Eigenvalues --- 0.07473 0.08186 0.08481 0.08755 0.10490 Eigenvalues --- 0.11518 0.12209 0.12363 0.13477 0.13637 Eigenvalues --- 0.14252 0.14361 0.14493 0.15200 0.15256 Eigenvalues --- 0.15608 0.15781 0.15907 0.16095 0.16821 Eigenvalues --- 0.17294 0.17898 0.18386 0.18757 0.19611 Eigenvalues --- 0.20157 0.20822 0.21168 0.21510 0.22071 Eigenvalues --- 0.22432 0.22855 0.23046 0.23526 0.23962 Eigenvalues --- 0.24372 0.24793 0.25173 0.25567 0.25938 Eigenvalues --- 0.26795 0.28105 0.28457 0.29115 0.29816 Eigenvalues --- 0.31172 0.31642 0.31977 0.32813 0.33470 Eigenvalues --- 0.34017 0.34250 0.34398 0.34767 0.34777 Eigenvalues --- 0.35162 0.35425 0.35521 0.35602 0.35630 Eigenvalues --- 0.35770 0.35875 0.35995 0.36099 0.36434 Eigenvalues --- 0.36665 0.37637 0.39239 0.40077 0.40774 Eigenvalues --- 0.40934 0.41367 0.42209 0.42663 0.43037 Eigenvalues --- 0.43585 0.45349 0.46045 0.47263 0.47628 Eigenvalues --- 0.47810 0.48289 0.48783 0.49356 0.50226 Eigenvalues --- 0.52209 0.52873 0.54607 0.55906 0.58416 Eigenvalues --- 0.59467 0.61902 1.28781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 RFO step: Lambda=-3.77796922D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00002 0.99998 Iteration 1 RMS(Cart)= 0.03588169 RMS(Int)= 0.00024460 Iteration 2 RMS(Cart)= 0.00046289 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27583 -0.00025 -0.00059 -0.00001 -0.00060 3.27523 R2 3.24383 0.00148 0.00266 0.00000 0.00265 3.24649 R3 2.56457 -0.00183 -0.00485 -0.00001 -0.00485 2.55972 R4 2.54087 0.00068 0.00080 0.00000 0.00081 2.54168 R5 2.65815 -0.00118 -0.00389 0.00000 -0.00389 2.65426 R6 1.84514 -0.00212 -0.00391 0.00000 -0.00391 1.84124 R7 2.55541 0.00014 0.00021 0.00000 0.00021 2.55562 R8 2.54746 -0.00336 -0.00745 0.00000 -0.00745 2.54001 R9 2.72934 0.00284 0.00651 -0.00001 0.00651 2.73585 R10 2.49543 -0.00068 -0.00087 0.00000 -0.00087 2.49456 R11 2.56417 0.00163 0.00479 0.00000 0.00479 2.56897 R12 2.49893 -0.00074 -0.00146 0.00000 -0.00147 2.49746 R13 2.45593 0.00387 0.00637 0.00000 0.00638 2.46231 R14 2.60640 -0.00019 0.00077 0.00000 0.00077 2.60717 R15 2.19218 -0.00042 -0.00033 0.00000 -0.00033 2.19186 R16 2.04218 0.00021 0.00033 0.00000 0.00033 2.04251 R17 2.04183 -0.00006 -0.00003 -0.00001 -0.00003 2.04179 R18 2.93210 0.00114 0.00368 0.00000 0.00368 2.93578 R19 2.05290 0.00292 0.00757 0.00000 0.00757 2.06047 R20 2.05772 0.00077 0.00267 0.00000 0.00266 2.06038 R21 2.94964 0.00069 0.00555 -0.00001 0.00554 2.95518 R22 2.88034 0.00071 0.00379 0.00000 0.00379 2.88413 R23 2.89834 0.00129 0.00337 0.00000 0.00337 2.90170 R24 2.85221 -0.00116 -0.00536 -0.00001 -0.00536 2.84685 R25 2.06280 0.00036 0.00096 0.00000 0.00096 2.06376 R26 2.06879 -0.00170 -0.00513 0.00000 -0.00514 2.06366 R27 2.06649 -0.00076 -0.00227 0.00000 -0.00227 2.06422 R28 2.05920 0.00172 0.00490 0.00000 0.00491 2.06410 R29 2.58165 0.00025 -0.00029 0.00000 -0.00028 2.58136 R30 2.03644 0.00146 0.00406 0.00000 0.00406 2.04050 R31 2.78490 0.00086 0.00181 -0.00001 0.00180 2.78671 R32 2.71425 -0.00094 -0.00172 0.00000 -0.00172 2.71253 R33 2.64957 -0.00140 -0.00344 -0.00001 -0.00345 2.64612 R34 2.63633 0.00390 0.00908 0.00001 0.00909 2.64541 R35 2.62047 -0.00138 -0.00207 0.00000 -0.00207 2.61841 R36 2.04765 0.00062 0.00155 0.00000 0.00154 2.04920 R37 2.64563 0.00022 -0.00057 0.00000 -0.00057 2.64507 R38 2.04457 0.00131 0.00363 0.00000 0.00363 2.04820 R39 2.64952 -0.00273 -0.00548 0.00001 -0.00547 2.64405 R40 2.62153 -0.00098 -0.00216 0.00000 -0.00216 2.61937 R41 2.04884 -0.00013 -0.00041 0.00000 -0.00041 2.04843 R42 2.04625 0.00053 0.00140 0.00000 0.00140 2.04765 R43 2.63333 0.00126 0.00049 0.00000 0.00049 2.63383 R44 2.63097 0.00131 0.00498 0.00001 0.00499 2.63596 R45 2.61467 0.00064 0.00316 0.00000 0.00316 2.61783 R46 2.04655 -0.00098 -0.00256 0.00000 -0.00256 2.04399 R47 2.61717 0.00081 -0.00002 0.00000 -0.00002 2.61715 R48 2.62081 0.00283 0.00665 0.00000 0.00665 2.62747 R49 2.04312 0.00138 0.00376 0.00000 0.00376 2.04688 R50 2.62372 -0.00296 -0.00773 -0.00001 -0.00774 2.61598 R51 2.04840 -0.00043 -0.00111 0.00000 -0.00111 2.04729 A1 1.56709 -0.00120 -0.00373 0.00000 -0.00373 1.56336 A2 1.86214 -0.00110 -0.00172 0.00000 -0.00173 1.86041 A3 1.91036 0.00094 0.00243 0.00000 0.00243 1.91279 A4 2.11492 -0.00056 -0.00171 -0.00001 -0.00172 2.11320 A5 2.25582 -0.00038 -0.00050 0.00001 -0.00049 2.25532 A6 1.78897 -0.00012 -0.00053 0.00000 -0.00053 1.78844 A7 1.78603 0.00010 -0.00030 0.00000 -0.00030 1.78573 A8 1.95783 -0.00007 -0.00023 0.00000 -0.00023 1.95760 A9 2.01133 -0.00116 -0.00247 0.00000 -0.00247 2.00886 A10 2.11873 0.00082 0.00406 0.00000 0.00406 2.12279 A11 2.15298 0.00034 -0.00147 0.00000 -0.00147 2.15151 A12 1.92807 0.00024 0.00086 0.00000 0.00086 1.92893 A13 2.14845 -0.00063 -0.00408 0.00000 -0.00408 2.14437 A14 2.20665 0.00040 0.00320 0.00000 0.00321 2.20986 A15 1.96130 -0.00200 -0.00682 0.00000 -0.00681 1.95449 A16 1.88926 0.00113 0.01119 0.00000 0.01118 1.90044 A17 1.85156 0.00158 0.00891 -0.00002 0.00889 1.86044 A18 1.92625 0.00065 0.00517 0.00001 0.00518 1.93143 A19 1.92998 -0.00073 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A38 1.89255 -0.00013 -0.00177 0.00000 -0.00176 1.89079 A39 1.98261 0.00050 0.00219 0.00001 0.00220 1.98481 A40 2.14620 -0.00002 0.00034 0.00000 0.00034 2.14655 A41 2.15400 -0.00045 -0.00225 -0.00001 -0.00226 2.15174 A42 1.92001 0.00208 0.00594 0.00001 0.00594 1.92595 A43 2.10443 -0.00020 0.00524 -0.00001 0.00522 2.10965 A44 2.25807 -0.00188 -0.01071 0.00001 -0.01070 2.24737 A45 1.99712 -0.00132 -0.00417 0.00000 -0.00418 1.99294 A46 2.08064 0.00056 0.00112 0.00000 0.00112 2.08176 A47 2.20540 0.00075 0.00303 0.00000 0.00303 2.20843 A48 2.11377 -0.00035 -0.00042 0.00000 -0.00042 2.11334 A49 2.09299 0.00015 -0.00256 0.00000 -0.00256 2.09043 A50 2.07632 0.00021 0.00310 0.00000 0.00310 2.07941 A51 2.11118 -0.00101 -0.00490 0.00000 -0.00489 2.10629 A52 2.10057 0.00023 -0.00024 0.00000 -0.00024 2.10033 A53 2.07135 0.00078 0.00507 -0.00001 0.00506 2.07642 A54 2.08571 0.00069 0.00219 0.00000 0.00220 2.08791 A55 2.10110 -0.00058 -0.00196 -0.00001 -0.00197 2.09913 A56 2.09628 -0.00011 -0.00018 0.00000 -0.00017 2.09610 A57 2.09533 -0.00086 -0.00348 0.00000 -0.00348 2.09184 A58 2.09328 -0.00027 -0.00051 0.00001 -0.00050 2.09278 A59 2.09451 0.00114 0.00404 -0.00001 0.00404 2.09855 A60 2.09064 -0.00065 -0.00283 0.00000 -0.00283 2.08781 A61 2.09312 0.00048 0.00269 0.00000 0.00270 2.09582 A62 2.09943 0.00018 0.00013 0.00000 0.00013 2.09955 A63 2.10787 -0.00037 -0.00152 0.00000 -0.00152 2.10635 A64 2.08820 0.00001 -0.00290 0.00000 -0.00290 2.08530 A65 2.08710 0.00036 0.00441 0.00000 0.00441 2.09151 A66 2.09983 0.00010 -0.00054 0.00000 -0.00054 2.09929 A67 2.14126 -0.00061 -0.00153 0.00000 -0.00152 2.13974 A68 2.04185 0.00051 0.00190 0.00000 0.00190 2.04374 A69 2.09319 -0.00011 -0.00017 0.00000 -0.00017 2.09302 A70 2.08681 0.00029 0.00208 0.00000 0.00208 2.08889 A71 2.10313 -0.00018 -0.00186 0.00000 -0.00186 2.10126 A72 2.06956 0.00008 -0.00073 0.00000 -0.00074 2.06882 A73 2.07259 0.00084 0.00346 0.00000 0.00346 2.07605 A74 2.14093 -0.00092 -0.00262 0.00000 -0.00262 2.13831 A75 2.06020 0.00042 0.00176 0.00000 0.00176 2.06195 A76 2.10733 -0.00076 -0.00467 0.00000 -0.00467 2.10266 A77 2.11566 0.00035 0.00291 0.00000 0.00291 2.11857 A78 2.08103 0.00016 0.00063 0.00000 0.00063 2.08166 A79 2.11837 0.00017 -0.00014 0.00000 -0.00014 2.11823 A80 2.08379 -0.00034 -0.00049 0.00000 -0.00050 2.08330 A81 2.08669 -0.00062 -0.00296 0.00000 -0.00296 2.08373 A82 2.04757 0.00067 0.00415 0.00000 0.00415 2.05173 A83 2.14888 -0.00005 -0.00120 0.00000 -0.00120 2.14768 A84 3.12663 0.00131 0.01494 0.00000 0.01493 3.14156 A85 3.13980 0.00013 0.00201 -0.00001 0.00200 3.14181 D1 -0.01321 0.00054 0.01349 -0.00002 0.01347 0.00026 D2 -3.12603 -0.00046 -0.02959 0.00000 -0.02959 3.12757 D3 0.01271 -0.00027 -0.00466 0.00001 -0.00465 0.00807 D4 -3.09275 -0.00038 -0.02041 -0.00002 -0.02043 -3.11318 D5 1.26928 0.00013 -0.00321 0.00000 -0.00321 1.26607 D6 -0.83731 -0.00097 -0.00993 0.00001 -0.00993 -0.84723 D7 -2.94652 0.00008 -0.00184 0.00001 -0.00183 -2.94835 D8 0.00042 0.00037 0.00461 0.00000 0.00461 0.00503 D9 3.07880 0.00029 0.00796 0.00001 0.00797 3.08677 D10 -0.00289 -0.00026 -0.00312 0.00000 -0.00312 -0.00601 D11 -3.13968 -0.00009 -0.00026 0.00002 -0.00025 -3.13993 D12 -3.07463 -0.00016 -0.00679 -0.00001 -0.00679 -3.08142 D13 0.07176 0.00001 -0.00393 0.00001 -0.00392 0.06784 D14 -1.58059 0.00045 -0.00099 -0.00003 -0.00102 -1.58161 D15 2.57085 0.00014 -0.01084 -0.00004 -0.01088 2.55998 D16 0.53043 -0.00058 -0.01404 -0.00004 -0.01408 0.51635 D17 1.48401 0.00040 0.00319 -0.00002 0.00317 1.48718 D18 -0.64773 0.00009 -0.00666 -0.00003 -0.00669 -0.65442 D19 -2.68816 -0.00063 -0.00986 -0.00003 -0.00989 -2.69805 D20 0.00218 -0.00039 -0.00480 0.00000 -0.00480 -0.00261 D21 3.12590 0.00015 0.00609 0.00001 0.00610 3.13200 D22 -0.00385 0.00025 0.00304 0.00000 0.00304 -0.00081 D23 -3.12718 -0.00031 -0.00811 -0.00001 -0.00812 -3.13530 D24 0.00389 0.00001 0.00016 0.00000 0.00016 0.00405 D25 3.14049 -0.00017 -0.00285 -0.00002 -0.00287 3.13762 D26 0.00975 -0.00062 -0.01831 0.00002 -0.01829 -0.00853 D27 3.12243 0.00039 0.02496 0.00000 0.02496 -3.13579 D28 0.00042 0.00041 0.01475 -0.00001 0.01473 0.01516 D29 3.13521 0.00037 0.01173 -0.00002 0.01171 -3.13627 D30 0.94678 0.00005 0.00699 -0.00002 0.00697 0.95374 D31 3.06746 0.00011 0.00835 -0.00001 0.00834 3.07580 D32 -1.09622 -0.00035 0.00518 -0.00003 0.00515 -1.09107 D33 3.05740 0.00059 0.02027 -0.00002 0.02025 3.07765 D34 -1.10510 0.00065 0.02163 -0.00001 0.02162 -1.08348 D35 1.01440 0.00019 0.01846 -0.00003 0.01843 1.03283 D36 -1.11857 -0.00016 0.00817 0.00000 0.00817 -1.11039 D37 1.00212 -0.00011 0.00954 0.00001 0.00954 1.01166 D38 3.12162 -0.00056 0.00636 -0.00001 0.00635 3.12798 D39 -1.03500 0.00000 -0.00775 -0.00001 -0.00775 -1.04275 D40 1.09246 0.00017 -0.00341 0.00000 -0.00341 1.08905 D41 -3.12503 0.00019 -0.00596 0.00000 -0.00596 -3.13099 D42 -3.13957 -0.00070 -0.01559 -0.00001 -0.01561 3.12801 D43 -1.01211 -0.00054 -0.01126 -0.00001 -0.01126 -1.02337 D44 1.05358 -0.00052 -0.01380 -0.00001 -0.01381 1.03977 D45 1.03762 -0.00047 -0.01419 0.00000 -0.01419 1.02343 D46 -3.11810 -0.00031 -0.00985 0.00000 -0.00985 -3.12795 D47 -1.05241 -0.00029 -0.01240 0.00001 -0.01239 -1.06481 D48 -0.00878 -0.00061 -0.01982 0.00001 -0.01981 -0.02859 D49 -3.12582 -0.00054 -0.01260 0.00002 -0.01258 -3.13839 D50 2.05717 -0.00018 -0.01357 0.00002 -0.01355 2.04362 D51 -1.05987 -0.00011 -0.00634 0.00003 -0.00631 -1.06618 D52 -2.11932 0.00041 -0.01161 0.00000 -0.01161 -2.13092 D53 1.04683 0.00049 -0.00439 0.00001 -0.00437 1.04246 D54 0.99719 0.00021 0.01004 -0.00002 0.01002 1.00721 D55 3.08702 0.00051 0.01662 -0.00002 0.01660 3.10362 D56 -1.10304 0.00041 0.01391 -0.00002 0.01389 -1.08915 D57 -1.13989 -0.00008 0.00853 -0.00002 0.00850 -1.13139 D58 0.94993 0.00021 0.01512 -0.00003 0.01509 0.96502 D59 3.04306 0.00012 0.01240 -0.00003 0.01237 3.05543 D60 3.08416 -0.00048 0.00104 -0.00003 0.00101 3.08518 D61 -1.10920 -0.00019 0.00763 -0.00003 0.00760 -1.10160 D62 0.98393 -0.00028 0.00491 -0.00003 0.00489 0.98881 D63 2.34498 0.00036 0.02475 -0.00002 0.02473 2.36971 D64 -0.76503 -0.00076 -0.02250 0.00000 -0.02251 -0.78754 D65 -1.78881 0.00011 0.02435 -0.00002 0.02433 -1.76448 D66 1.38437 -0.00101 -0.02290 0.00000 -0.02290 1.36147 D67 0.27645 0.00068 0.03325 -0.00002 0.03323 0.30968 D68 -2.83356 -0.00043 -0.01401 0.00000 -0.01401 -2.84757 D69 -0.01025 -0.00001 -0.00441 0.00000 -0.00441 -0.01466 D70 3.13872 0.00004 -0.00112 0.00000 -0.00111 3.13761 D71 3.09110 0.00018 0.01340 0.00003 0.01343 3.10454 D72 -0.04311 0.00022 0.01670 0.00003 0.01673 -0.02638 D73 2.83873 0.00014 -0.00684 0.00005 -0.00679 2.83194 D74 -0.28626 -0.00021 -0.02119 0.00002 -0.02117 -0.30743 D75 -0.31057 0.00009 -0.01030 0.00005 -0.01025 -0.32082 D76 2.84763 -0.00026 -0.02465 0.00002 -0.02463 2.82300 D77 3.13998 -0.00016 -0.00730 -0.00002 -0.00731 3.13267 D78 -0.01471 -0.00025 -0.01267 -0.00002 -0.01269 -0.02740 D79 -0.01806 0.00019 0.00692 0.00001 0.00692 -0.01114 D80 3.11043 0.00009 0.00155 0.00001 0.00155 3.11198 D81 3.13979 0.00018 0.00706 0.00002 0.00708 -3.13631 D82 0.00386 -0.00014 -0.00517 0.00003 -0.00514 -0.00128 D83 0.01445 -0.00015 -0.00698 0.00000 -0.00698 0.00747 D84 -3.12148 -0.00048 -0.01921 0.00000 -0.01921 -3.14069 D85 0.00860 -0.00004 -0.00132 0.00000 -0.00132 0.00728 D86 3.13499 0.00009 0.00424 0.00001 0.00424 3.13923 D87 -3.12010 0.00005 0.00401 0.00000 0.00402 -3.11609 D88 0.00628 0.00018 0.00957 0.00001 0.00958 0.01587 D89 3.13388 0.00015 0.00401 0.00002 0.00403 3.13791 D90 0.00460 -0.00010 -0.00427 -0.00001 -0.00428 0.00033 D91 0.00745 0.00002 -0.00152 0.00001 -0.00151 0.00594 D92 -3.12183 -0.00023 -0.00980 -0.00002 -0.00982 -3.13164 D93 -3.13742 -0.00012 -0.00409 -0.00001 -0.00410 -3.14152 D94 0.00257 0.00002 0.00073 -0.00002 0.00070 0.00327 D95 -0.00813 0.00013 0.00418 0.00002 0.00419 -0.00394 D96 3.13186 0.00026 0.00899 0.00000 0.00899 3.14085 D97 -0.00154 0.00001 0.00153 -0.00001 0.00152 -0.00002 D98 3.13440 0.00033 0.01378 -0.00002 0.01377 -3.13502 D99 -3.14152 -0.00012 -0.00330 0.00000 -0.00329 3.13837 D100 -0.00558 0.00020 0.00895 0.00000 0.00895 0.00337 D101 -3.12417 0.00033 0.01444 0.00001 0.01445 -3.10972 D102 0.02888 -0.00018 -0.00157 0.00001 -0.00156 0.02732 D103 -0.00577 0.00024 0.00756 0.00000 0.00756 0.00179 D104 -3.13591 -0.00027 -0.00845 0.00000 -0.00845 3.13883 D105 -0.02710 0.00007 0.00507 -0.00003 0.00503 -0.02207 D106 3.10491 0.00000 0.00392 -0.00001 0.00391 3.10881 D107 3.13828 0.00015 0.01210 -0.00002 0.01208 -3.13282 D108 -0.01290 0.00008 0.01096 0.00000 0.01096 -0.00194 D109 -3.10183 -0.00121 -0.04224 0.00000 -0.04224 3.13912 D110 0.02384 -0.00050 -0.02432 0.00001 -0.02431 -0.00047 D111 0.02820 -0.00069 -0.02609 0.00000 -0.02609 0.00211 D112 -3.12931 0.00001 -0.00817 0.00001 -0.00816 -3.13747 D113 3.10315 0.00108 0.03964 0.00000 0.03964 -3.14039 D114 -0.03661 0.00090 0.03730 0.00001 0.03731 0.00070 D115 -0.02250 0.00038 0.02169 -0.00001 0.02168 -0.00082 D116 3.12093 0.00020 0.01934 0.00001 0.01935 3.14028 D117 0.00361 -0.00003 -0.00290 0.00000 -0.00290 0.00070 D118 -3.13632 -0.00015 -0.00571 0.00000 -0.00571 3.14116 D119 -3.13983 0.00015 -0.00055 -0.00001 -0.00056 -3.14039 D120 0.00343 0.00003 -0.00336 -0.00001 -0.00337 0.00006 D121 -3.13689 -0.00026 -0.01456 0.00002 -0.01454 3.13176 D122 0.01409 -0.00019 -0.01340 0.00000 -0.01340 0.00070 D123 0.00307 -0.00015 -0.01181 0.00002 -0.01179 -0.00872 D124 -3.12914 -0.00008 -0.01065 0.00000 -0.01064 -3.13978 Item Value Threshold Converged? Maximum Force 0.003895 0.000002 NO RMS Force 0.000852 0.000001 NO Maximum Displacement 0.136647 0.000006 NO RMS Displacement 0.035819 0.000004 NO Predicted change in Energy=-5.075444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992852 7.928266 6.677956 2 9 0 -2.006157 10.812797 2.835735 3 9 0 2.412758 9.468065 0.000624 4 8 0 1.072939 8.393316 4.472244 5 7 0 1.117131 11.170479 5.083947 6 7 0 2.152904 10.907330 5.912711 7 7 0 2.697968 12.552999 4.460889 8 7 0 -0.511514 7.358216 6.486442 9 7 0 3.790065 4.280750 11.977701 10 6 0 3.071668 11.760929 5.500622 11 6 0 1.462211 12.146926 4.227143 12 6 0 -0.104718 10.396370 5.145710 13 6 0 -0.064389 9.169133 4.193989 14 6 0 -1.365320 8.319917 4.372670 15 6 0 -1.374357 7.104787 3.433955 16 6 0 -1.499578 7.859695 5.800841 17 6 0 -2.209199 7.235858 8.040993 18 6 0 -0.890971 7.007026 7.765554 19 6 0 2.997947 4.743200 11.267765 20 6 0 0.109649 6.428557 8.681392 21 6 0 -0.108260 6.397935 10.064258 22 6 0 0.832996 5.842856 10.916207 23 6 0 2.017529 5.315293 10.389194 24 6 0 2.251126 5.348041 9.010050 25 6 0 1.300395 5.901957 8.167081 26 6 0 0.062908 9.652243 2.751859 27 6 0 1.188389 9.324829 1.997762 28 6 0 1.313885 9.798793 0.702133 29 6 0 0.353891 10.599544 0.106102 30 6 0 -0.774605 10.932313 0.847020 31 6 0 -0.898523 10.457781 2.141545 32 1 0 4.043332 11.818448 5.970518 33 1 0 0.791457 12.526635 3.469960 34 1 0 0.903442 7.945402 5.320762 35 1 0 -2.219727 8.957759 4.136418 36 1 0 -2.757695 7.022336 8.946253 37 1 0 -1.011315 6.825091 10.486069 38 1 0 0.658473 5.824636 11.985767 39 1 0 3.169661 4.939371 8.604713 40 1 0 1.475046 5.923588 7.097898 41 1 0 1.961420 8.704496 2.430823 42 1 0 0.486488 10.952850 -0.909195 43 1 0 -1.557690 11.555742 0.432498 44 1 0 -0.946320 11.045160 4.901482 45 1 0 -0.209538 10.061789 6.178102 46 1 0 -0.495489 6.482406 3.615022 47 1 0 -2.271231 6.503851 3.600378 48 1 0 -1.365593 7.427248 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904768 0.000000 3 F 8.728022 5.419684 0.000000 4 O 4.648881 4.244159 4.790156 0.000000 5 N 5.472182 3.864883 5.515164 2.844076 0.000000 6 N 5.994934 5.174409 6.090302 3.092174 1.352376 7 N 7.660873 5.272401 5.430665 4.465849 2.190572 8 N 2.553169 5.243638 7.420827 2.763859 4.376394 9 N 9.348777 12.642759 13.124618 8.979301 10.106274 10 C 7.270064 5.812476 5.995112 4.048864 2.083858 11 C 6.606903 3.968059 5.093457 3.781692 1.344114 12 C 4.096417 3.020739 5.802702 2.419227 1.447749 13 C 4.035560 2.883912 4.879542 1.404576 2.488654 14 C 2.848964 2.997881 5.891257 2.441396 3.846321 15 C 3.717686 3.808724 5.631616 2.954253 5.045775 16 C 1.733176 4.215363 7.178841 2.944107 4.280467 17 C 1.717967 6.319053 9.539013 4.984787 5.940525 18 C 2.539578 6.326978 8.790079 4.077332 5.343953 19 C 8.191499 11.531703 12.231732 7.950352 9.115206 20 C 3.986025 7.607227 9.481491 4.743957 6.036759 21 C 4.704235 8.680125 10.819333 6.053709 7.005873 22 C 6.078553 9.902279 11.609813 6.934484 7.904401 23 C 6.760535 10.171890 11.194826 6.736228 7.952331 24 C 6.292498 9.279557 9.908102 5.590483 7.113438 25 C 4.975479 7.966988 8.980285 4.462110 6.107097 26 C 5.265359 2.373805 3.622846 2.358980 2.975745 27 C 6.429415 3.622343 2.346947 2.646527 3.596671 28 C 7.599824 4.074695 1.344998 4.030776 4.595707 29 C 7.843830 3.614719 2.351660 4.944458 5.068278 30 C 6.924214 2.342219 3.608281 4.796058 4.646174 31 C 5.600330 1.354545 4.065423 3.685219 3.637105 32 H 8.071052 6.887272 6.619873 4.774892 3.125464 33 H 6.764409 3.341575 4.900996 4.262410 2.133115 34 H 4.125940 4.781535 5.735888 0.974340 3.240812 35 H 2.849034 2.275644 6.230981 3.357533 4.114434 36 H 2.453809 7.229857 10.617884 6.047322 6.865769 37 H 4.432291 8.684418 11.342582 6.555116 7.252283 38 H 6.777189 10.756630 12.648943 7.951284 8.742055 39 H 7.114946 9.724574 9.752555 5.779557 7.445494 40 H 4.914997 7.361330 7.988362 3.627024 5.631516 41 H 6.571567 4.511159 2.587008 2.248029 3.719269 42 H 8.877995 4.500822 2.596704 5.987907 6.030160 43 H 7.363696 2.555120 4.506592 5.765475 5.379505 44 H 4.130277 2.333357 6.147280 3.360645 2.075291 45 H 3.542402 3.868238 6.737224 2.708967 2.046075 46 H 4.208194 4.652063 5.516878 2.616557 5.170717 47 H 3.467158 4.384285 6.609429 3.938743 5.954779 48 H 4.613258 3.474276 4.914458 3.348703 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474875 6.433460 0.000000 9 N 9.131044 11.230549 7.624193 0.000000 10 C 1.320066 1.359438 5.761503 9.920772 0.000000 11 C 2.203359 1.321600 5.650820 11.285689 2.088323 12 C 2.438489 3.602093 3.345657 9.962241 3.475257 13 C 3.300261 4.376345 2.955449 9.966909 4.273119 14 C 4.630803 5.868311 2.474244 10.036402 5.727103 15 C 5.748491 6.879058 3.182201 10.375069 6.761503 16 C 4.758280 6.437543 1.302996 8.884975 6.017146 17 C 6.085823 8.072757 2.305153 7.760251 7.403871 18 C 5.283047 7.386414 1.379655 6.861987 6.590298 19 C 8.208971 10.364193 6.481950 1.159880 9.083716 20 C 5.648000 7.875330 2.463314 5.387411 6.879320 21 C 6.533212 8.783932 3.726328 4.831218 7.726605 22 C 7.240582 9.496065 4.871020 3.508733 8.328493 23 C 7.164364 9.380415 5.079476 2.595288 8.158160 24 C 6.364656 8.532640 4.247539 3.509188 7.356256 25 C 5.555423 7.741152 2.868494 4.831934 6.676449 26 C 3.991780 4.275360 4.420365 11.307555 4.588561 27 C 4.331446 4.332079 5.187050 11.480882 4.663835 28 C 5.392859 4.861026 6.538098 12.795261 5.474055 29 C 6.086697 5.317410 7.208596 13.880537 6.151096 30 C 5.850825 5.267393 6.681801 13.746693 6.093967 31 C 4.871858 4.764876 5.351187 12.525515 5.361344 32 H 2.099332 2.151406 6.395817 9.641954 1.080852 33 H 3.231520 2.148818 6.124496 12.221617 3.147897 34 H 3.268727 5.018929 1.925019 8.128783 4.392243 35 H 5.106462 6.100390 3.316495 10.930587 6.141472 36 H 6.957697 8.970562 3.347956 7.718752 8.264872 37 H 6.898737 9.103324 4.065838 5.634882 8.117138 38 H 8.059102 10.298262 5.827805 3.491492 9.117028 39 H 6.625497 8.681077 4.887631 3.492239 7.495241 40 H 5.167384 7.238677 2.525561 5.645415 6.258998 41 H 4.124644 4.413008 4.937198 10.679717 4.471924 42 H 7.022636 6.024029 8.283288 14.882965 6.958585 43 H 6.649938 5.944163 7.440695 14.656593 6.867237 44 H 3.262939 3.968442 4.036670 10.874901 4.124988 45 H 2.523194 4.196253 2.737803 9.113319 3.756644 46 H 5.645646 6.911277 3.002058 9.651303 6.644013 47 H 6.656612 7.875633 3.486532 10.576437 7.732682 48 H 6.074330 6.860961 4.184710 11.331268 6.938557 11 12 13 14 15 11 C 0.000000 12 C 2.522594 0.000000 13 C 3.346469 1.553547 0.000000 14 C 4.760474 2.549189 1.563815 0.000000 15 C 5.839387 3.921302 2.560312 1.535516 0.000000 16 C 5.443259 2.968089 2.521184 1.506487 2.487513 17 C 7.221031 4.774970 4.810114 3.917130 4.683902 18 C 6.669062 4.355391 4.256057 3.668835 4.359584 19 C 10.331698 8.891817 8.888480 8.909171 9.276999 20 C 7.373568 5.318885 5.260972 4.931314 5.495012 21 C 8.342013 6.338739 6.491650 6.137458 6.787015 22 C 9.213076 7.410292 7.553650 7.333914 7.902466 23 C 9.216857 7.603644 7.587294 7.527948 7.942452 24 C 8.350055 6.780026 6.569383 6.589083 6.879181 25 C 7.385725 5.594889 5.321892 5.229735 5.568087 26 C 3.218377 2.512438 1.526217 2.538101 3.003418 27 C 3.606848 3.567899 2.533201 3.629252 3.682242 28 C 4.238092 4.702649 3.806464 4.778918 4.684780 29 C 4.539355 5.064508 4.351075 5.133808 5.125892 30 C 4.231295 4.383459 3.849079 4.427614 4.658529 31 C 3.574353 3.107878 2.562991 3.125105 3.624818 32 H 3.132002 4.461943 5.200798 6.636743 7.616044 33 H 1.080471 2.854697 3.539705 4.812801 5.838534 34 H 4.377331 2.655988 1.924534 2.487252 3.074906 35 H 4.871929 2.749825 2.166444 1.092094 2.154439 36 H 8.144877 5.732933 5.869127 4.953795 5.683824 37 H 8.579884 6.488096 6.780964 6.303449 7.066990 38 H 10.040597 8.262542 8.509994 8.263256 8.882831 39 H 8.603915 7.243280 6.914076 7.064300 7.216223 40 H 6.853564 5.129569 4.619103 4.608356 4.789448 41 H 3.914881 3.808146 2.725536 3.871160 3.833113 42 H 5.362819 6.109098 5.433931 6.185438 6.093709 43 H 4.885554 5.066521 4.698369 5.102208 5.371532 44 H 2.733065 1.090353 2.190394 2.807517 4.226511 45 H 3.308895 1.090305 2.180506 2.762161 4.198929 46 H 6.024456 4.220761 2.782005 2.169581 1.092041 47 H 6.795271 4.715244 3.510876 2.171452 1.092338 48 H 5.800472 4.242315 2.824932 2.173997 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431257 0.000000 18 C 2.226554 1.365999 0.000000 19 C 7.734825 6.613604 5.702111 0.000000 20 C 3.596573 2.537498 1.474661 4.227531 0.000000 21 C 4.716909 3.034743 2.503532 3.719555 1.400264 22 C 5.972898 4.411605 3.775443 2.453538 2.420883 23 C 6.316408 5.202677 4.266711 1.435408 2.792123 24 C 5.538520 4.939374 3.764808 2.453742 2.421045 25 C 4.155921 3.756652 2.486863 3.720032 1.399893 26 C 3.866637 6.243102 5.748408 10.258353 6.749348 27 C 4.882130 7.240721 6.554645 10.497561 7.363626 28 C 6.137793 8.534613 7.908683 11.833328 8.745127 29 C 6.585755 8.991457 8.551202 12.879072 9.538992 30 C 5.874258 8.214322 7.955346 12.693667 9.079818 31 C 4.527888 6.848514 6.598276 11.451061 7.747300 32 H 6.813543 8.023786 7.121748 8.900157 7.202335 33 H 5.697559 7.608587 7.193662 11.236379 8.050493 34 H 2.452005 4.194239 3.174504 7.071626 3.771573 35 H 2.120062 4.267406 4.329154 9.789930 5.699091 36 H 3.489648 1.079785 2.208833 6.611451 2.940133 37 H 4.822880 2.753553 2.729247 4.584703 2.161171 38 H 6.859443 5.077040 4.648551 2.675475 3.403648 39 H 6.179951 5.875693 4.633371 2.675783 3.404002 40 H 3.778791 4.023075 2.686566 4.593509 2.150990 41 H 4.904001 7.143176 6.283064 9.739497 6.904967 42 H 7.650926 10.059256 9.629029 13.897681 10.610872 43 H 6.517917 8.773543 8.655001 13.585564 9.854557 44 H 3.355910 5.095309 4.951010 9.787824 6.059358 45 H 2.579873 3.931271 3.509406 8.029945 4.423654 46 H 2.771809 4.805590 4.202207 8.590308 5.102665 47 H 2.697369 4.500971 4.416672 9.468524 5.611681 48 H 3.440362 5.716426 5.412407 10.249499 6.538374 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407628 1.399709 0.000000 24 C 2.789325 2.426803 1.399171 0.000000 25 C 2.414453 2.789202 2.407538 1.386112 0.000000 26 C 8.005686 9.042181 8.997698 7.904391 6.702287 27 C 8.678500 9.580663 9.337023 8.131201 7.056139 28 C 10.061695 10.963940 10.697478 9.471488 8.420865 29 C 10.818131 11.820067 11.680453 10.509903 9.377770 30 C 10.293788 11.396292 11.419283 10.342833 9.121042 31 C 8.937352 10.064312 10.147525 9.121737 7.867520 32 H 7.960929 8.394867 8.119089 7.370001 6.881386 33 H 9.047388 10.006059 10.068889 9.184522 8.136850 34 H 5.091066 5.977848 5.817875 4.708862 3.526298 35 H 6.793400 8.061468 8.385649 7.534645 6.162421 36 H 2.942672 4.262036 5.272460 5.281631 4.281408 37 H 1.084388 2.133375 3.385672 3.873479 3.402042 38 H 2.146799 1.083858 2.157663 3.408604 3.873035 39 H 3.873299 3.408709 2.157105 1.083982 2.147615 40 H 3.395755 3.872754 3.390714 2.142400 1.083570 41 H 8.238516 9.025745 8.650175 7.391613 6.418399 42 H 11.896120 12.886902 12.719267 11.529061 10.418866 43 H 11.021553 12.176231 12.282557 11.252423 9.997886 44 H 6.996664 8.149040 8.469402 7.717588 6.493413 45 H 5.341937 6.429301 6.724757 6.024468 4.851818 46 H 6.461403 7.448570 7.318935 6.159302 4.927815 47 H 6.816994 7.974615 8.117522 7.145079 5.828685 48 H 7.844011 8.946145 8.937931 7.824548 6.542483 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825257 2.428922 1.384935 0.000000 30 C 2.443035 2.785957 2.380683 1.390395 0.000000 31 C 1.394892 2.378960 2.720463 2.394089 1.384316 32 H 5.558416 5.491050 6.267756 7.034848 7.088581 33 H 3.050996 3.546334 3.921086 3.901369 3.445899 34 H 3.196727 3.609202 4.993521 5.877001 5.634877 35 H 2.758575 4.040278 4.998807 5.055928 4.099680 36 H 7.296762 8.315923 9.604790 10.031283 9.209676 37 H 8.304502 9.118045 10.486890 11.128971 10.480294 38 H 10.013507 10.596811 11.980980 12.806988 12.337494 39 H 8.131358 8.173707 9.460901 10.592096 10.566664 40 H 5.897886 6.136938 7.479906 8.485680 8.319960 41 H 2.146075 1.081634 2.145962 3.402893 3.867484 42 H 3.908237 3.404926 2.147747 1.083161 2.162191 43 H 3.410144 3.868846 3.377206 2.162173 1.083381 44 H 2.753114 3.993508 4.929147 4.988465 4.059665 45 H 3.461372 4.469066 5.690010 6.121749 5.431164 46 H 3.332376 3.678362 4.770449 5.475837 5.247992 47 H 4.010058 4.742917 5.666526 5.989651 5.425140 48 H 2.668684 3.205901 3.956522 4.270608 3.875147 31 32 33 34 35 31 C 0.000000 32 H 6.397998 0.000000 33 H 2.983434 4.162813 0.000000 34 H 4.434698 5.028079 4.942237 0.000000 35 H 2.824034 7.125544 4.716808 3.490232 0.000000 36 H 7.846200 8.838080 8.537188 5.234516 5.212464 37 H 9.101662 8.418627 9.218643 5.621547 6.806365 38 H 10.990859 9.141459 10.837594 6.998568 8.928201 39 H 9.422076 7.417816 9.465100 4.995629 8.072088 40 H 7.124477 6.528129 7.565016 2.751850 5.623869 41 H 3.367040 5.153688 4.130056 3.169746 4.522742 42 H 3.386793 7.793001 4.663347 6.930437 6.063185 43 H 2.135617 7.880998 3.960720 6.556436 4.572399 44 H 2.822154 5.161147 2.695161 3.633994 2.562056 45 H 4.114037 4.606067 3.796247 2.540246 3.070540 46 H 4.258776 7.390711 6.181422 2.647058 3.061408 47 H 4.432390 8.586979 6.758031 3.887973 2.512300 48 H 3.076396 7.833031 5.641105 3.742197 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726874 2.457274 0.000000 39 H 6.291975 4.957420 4.303637 0.000000 40 H 4.747605 4.298186 4.956596 2.472022 0.000000 41 H 8.218914 8.789557 10.064205 7.331639 5.454503 42 H 11.095203 12.212038 13.878336 11.570471 9.507065 43 H 9.719866 11.124382 13.085678 11.528630 9.238301 44 H 5.985346 7.000059 8.945185 8.242323 6.075999 45 H 4.836738 5.447719 7.241262 6.598984 4.561640 46 H 5.816452 6.898898 8.475474 6.380540 4.040509 47 H 5.392945 7.007377 8.908381 7.556075 5.157901 48 H 6.714249 8.125762 9.936615 8.085529 5.700069 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950459 2.518389 0.000000 44 H 4.476362 5.985435 4.539414 0.000000 45 H 4.538436 7.176923 6.087805 1.771899 0.000000 46 H 3.518014 6.435659 6.082390 4.762032 4.411703 47 H 4.911826 6.909042 6.005514 4.906297 4.853262 48 H 3.563989 5.171788 4.573263 4.423870 4.756466 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774686 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668739839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244173117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.008569 0.011249 -0.015637 Rot= 1.000000 -0.000489 0.000276 -0.000038 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 11 cycles NFock= 11 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 0.000000002 0.000000517 0.000001430 2 9 -0.000000856 0.000003280 0.000002672 3 9 -0.000002388 -0.000000600 -0.000000332 4 8 -0.000000696 0.000000243 -0.000000416 5 7 0.000005678 0.000001597 -0.000000269 6 7 0.000000820 -0.000001576 -0.000000526 7 7 0.000002636 -0.000001452 0.000000174 8 7 -0.000002761 -0.000001527 0.000000846 9 7 -0.000000425 -0.000003334 -0.000002207 10 6 0.000004579 -0.000002020 -0.000000730 11 6 0.000000914 -0.000002028 0.000002139 12 6 0.000002193 0.000001508 0.000000642 13 6 -0.000001545 0.000002186 -0.000001969 14 6 -0.000002017 0.000001060 -0.000000619 15 6 -0.000001907 0.000000919 0.000000332 16 6 0.000003056 0.000002590 -0.000000317 17 6 0.000000921 0.000001706 0.000003829 18 6 -0.000003962 0.000003207 -0.000001420 19 6 0.000000537 -0.000001254 -0.000002461 20 6 0.000003711 -0.000003902 -0.000003339 21 6 0.000000670 0.000000339 0.000002750 22 6 0.000000477 -0.000001036 0.000001030 23 6 -0.000001450 -0.000003745 -0.000004417 24 6 0.000000751 -0.000000621 0.000001771 25 6 -0.000002828 0.000001063 0.000000058 26 6 0.000001762 0.000002114 -0.000000737 27 6 -0.000003322 0.000000728 0.000001490 28 6 0.000001543 -0.000000578 -0.000000866 29 6 -0.000002948 0.000001594 -0.000000471 30 6 0.000000588 0.000002258 -0.000002321 31 6 0.000002489 -0.000003416 0.000003749 32 1 0.000000734 -0.000001969 -0.000001665 33 1 0.000000695 0.000000597 -0.000001795 34 1 -0.000000248 -0.000000664 -0.000000281 35 1 -0.000000995 0.000002488 0.000001300 36 1 0.000001547 0.000000823 0.000000141 37 1 0.000000288 0.000000255 0.000000298 38 1 0.000001635 -0.000001055 -0.000000377 39 1 -0.000000950 -0.000002676 -0.000001147 40 1 -0.000001365 -0.000001563 -0.000000003 41 1 -0.000000966 -0.000000970 -0.000000200 42 1 -0.000000661 0.000001042 0.000000299 43 1 -0.000000678 0.000002043 0.000000627 44 1 0.000000882 -0.000000524 0.000001182 45 1 -0.000000541 -0.000000333 0.000001119 46 1 -0.000001424 -0.000000094 -0.000000419 47 1 -0.000002406 0.000001831 0.000000599 48 1 -0.000001769 0.000000946 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005678 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003753 RMS 0.000000873 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 DE= -5.07D-04 DEPred=-5.08D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4090D-02 4.7984D-01 Trust test= 9.99D-01 RLast= 1.60D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00078 0.00150 0.00266 0.00353 0.00472 Eigenvalues --- 0.00488 0.00762 0.00826 0.01089 0.01471 Eigenvalues --- 0.01589 0.01669 0.01783 0.01795 0.01919 Eigenvalues --- 0.01977 0.02026 0.02077 0.02109 0.02133 Eigenvalues --- 0.02144 0.02197 0.02238 0.02263 0.02302 Eigenvalues --- 0.02369 0.02412 0.02524 0.02640 0.02802 Eigenvalues --- 0.03035 0.03340 0.03574 0.03721 0.04325 Eigenvalues --- 0.04646 0.05022 0.05056 0.05205 0.05433 Eigenvalues --- 0.05587 0.05785 0.06257 0.06459 0.07280 Eigenvalues --- 0.07584 0.08036 0.08308 0.08822 0.10475 Eigenvalues --- 0.11439 0.12186 0.12699 0.13588 0.13735 Eigenvalues --- 0.14268 0.14669 0.14833 0.15133 0.15492 Eigenvalues --- 0.15658 0.15814 0.15921 0.16166 0.16846 Eigenvalues --- 0.17823 0.18278 0.18965 0.19353 0.20348 Eigenvalues --- 0.20402 0.21322 0.21510 0.21732 0.22039 Eigenvalues --- 0.22287 0.22582 0.22831 0.23426 0.24202 Eigenvalues --- 0.24567 0.24927 0.25220 0.26055 0.26540 Eigenvalues --- 0.27384 0.27498 0.28205 0.29115 0.30235 Eigenvalues --- 0.30646 0.31071 0.32492 0.33015 0.33805 Eigenvalues --- 0.34194 0.34460 0.34504 0.34638 0.34779 Eigenvalues --- 0.35213 0.35410 0.35548 0.35584 0.35697 Eigenvalues --- 0.35781 0.35863 0.35913 0.36230 0.36554 Eigenvalues --- 0.36769 0.37207 0.38445 0.39285 0.39970 Eigenvalues --- 0.41298 0.41604 0.42563 0.42727 0.43415 Eigenvalues --- 0.44118 0.45045 0.45238 0.46621 0.47488 Eigenvalues --- 0.47954 0.48143 0.48405 0.49938 0.50230 Eigenvalues --- 0.50885 0.52671 0.53210 0.54361 0.58111 Eigenvalues --- 0.59530 0.60837 1.27051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 RFO step: Lambda=-3.72646358D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10280 0.00002 0.89718 Iteration 1 RMS(Cart)= 0.00006723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00001 0.00000 0.00001 2.55973 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00001 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00001 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00001 0.00000 0.00001 2.64613 R34 2.64541 0.00000 -0.00001 0.00000 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 -0.00001 0.00000 0.00000 2.64405 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 -0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00001 0.00000 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00001 1.86042 A3 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0.00001 0.00004 -0.02203 D106 3.10881 0.00000 0.00001 -0.00001 0.00000 3.10881 D107 -3.13282 0.00000 0.00002 0.00001 0.00003 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 -0.00001 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13747 0.00000 -0.00001 0.00000 -0.00001 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14040 D114 0.00070 0.00000 -0.00001 -0.00001 -0.00002 0.00068 D115 -0.00082 0.00000 0.00001 -0.00001 0.00000 -0.00082 D116 3.14028 0.00000 0.00000 -0.00001 -0.00002 3.14026 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14039 0.00000 0.00001 0.00001 0.00002 -3.14037 D120 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13176 0.00000 -0.00002 -0.00002 -0.00003 3.13172 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.483949D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.928303 6.677990 2 9 0 -2.006171 10.812752 2.835695 3 9 0 2.412842 9.468116 0.000687 4 8 0 1.072935 8.393314 4.472260 5 7 0 1.117130 11.170503 5.083920 6 7 0 2.152903 10.907413 5.912699 7 7 0 2.697906 12.553097 4.460873 8 7 0 -0.511534 7.358201 6.486445 9 7 0 3.790091 4.280678 11.977624 10 6 0 3.071634 11.761053 5.500614 11 6 0 1.462171 12.146962 4.227113 12 6 0 -0.104712 10.396377 5.145710 13 6 0 -0.064390 9.169133 4.193995 14 6 0 -1.365329 8.319919 4.372674 15 6 0 -1.374360 7.104770 3.433980 16 6 0 -1.499588 7.859715 5.800857 17 6 0 -2.209192 7.235912 8.041031 18 6 0 -0.890980 7.007038 7.765564 19 6 0 2.997948 4.743133 11.267719 20 6 0 0.109638 6.428535 8.681392 21 6 0 -0.108221 6.397985 10.064274 22 6 0 0.833033 5.842885 10.916211 23 6 0 2.017515 5.315232 10.389166 24 6 0 2.251071 5.347928 9.010015 25 6 0 1.300337 5.901861 8.167061 26 6 0 0.062921 9.652239 2.751863 27 6 0 1.188427 9.324855 1.997796 28 6 0 1.313943 9.798814 0.702166 29 6 0 0.353933 10.599528 0.106105 30 6 0 -0.774591 10.932264 0.846989 31 6 0 -0.898522 10.457734 2.141519 32 1 0 4.043285 11.818625 5.970525 33 1 0 0.791414 12.526616 3.469902 34 1 0 0.903429 7.945384 5.320772 35 1 0 -2.219738 8.957756 4.136410 36 1 0 -2.757677 7.022388 8.946295 37 1 0 -1.011240 6.825207 10.486098 38 1 0 0.658561 5.824719 11.985780 39 1 0 3.169570 4.939189 8.604666 40 1 0 1.474948 5.923436 7.097872 41 1 0 1.961463 8.704545 2.430884 42 1 0 0.486556 10.952843 -0.909187 43 1 0 -1.557685 11.555669 0.432446 44 1 0 -0.946333 11.045143 4.901496 45 1 0 -0.209523 10.061793 6.178103 46 1 0 -0.495498 6.482381 3.615064 47 1 0 -2.271242 6.503846 3.600403 48 1 0 -1.365584 7.427218 2.390421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728056 5.419685 0.000000 4 O 4.648886 4.244163 4.790148 0.000000 5 N 5.472194 3.864907 5.515093 2.844092 0.000000 6 N 5.994965 5.174438 6.090240 3.092230 1.352375 7 N 7.660881 5.272413 5.430619 4.465921 2.190572 8 N 2.553167 5.243648 7.420834 2.763864 4.376446 9 N 9.348778 12.642765 13.124532 8.979264 10.106313 10 C 7.270091 5.812501 5.995061 4.048947 2.083860 11 C 6.606902 3.968067 5.093394 3.781729 1.344114 12 C 4.096419 3.020776 5.802672 2.419225 1.447752 13 C 4.035567 2.883916 4.879539 1.404577 2.488662 14 C 2.848980 2.997866 5.891282 2.441401 3.846337 15 C 3.717706 3.808709 5.631679 2.954256 5.045792 16 C 1.733181 4.215358 7.178860 2.944108 4.280482 17 C 1.717968 6.319061 9.539028 4.984783 5.940533 18 C 2.539572 6.326984 8.790077 4.077324 5.343984 19 C 8.191498 11.531718 12.231673 7.950330 9.115259 20 C 3.986024 7.607245 9.481478 4.743953 6.036813 21 C 4.704244 8.680135 10.819300 6.053684 7.005880 22 C 6.078561 9.902293 11.609770 6.934460 7.904420 23 C 6.760531 10.171908 11.194786 6.736215 7.952392 24 C 6.292491 9.279582 9.908083 5.590492 7.113539 25 C 4.975470 7.967014 8.980284 4.462130 6.107202 26 C 5.265378 2.373807 3.622844 2.358980 2.975730 27 C 6.429440 3.622342 2.346946 2.646523 3.596618 28 C 7.599856 4.074699 1.344995 4.030773 4.595654 29 C 7.843859 3.614722 2.351661 4.944457 5.068247 30 C 6.924237 2.342226 3.608280 4.796062 4.646176 31 C 5.600342 1.354549 4.065420 3.685218 3.637116 32 H 8.071084 6.887297 6.619834 4.774990 3.125463 33 H 6.764393 3.341561 4.900908 4.262413 2.133117 34 H 4.125939 4.781546 5.735881 0.974343 3.240858 35 H 2.849055 2.275628 6.231008 3.357542 4.114452 36 H 2.453813 7.229873 10.617898 6.047315 6.865780 37 H 4.432303 8.684416 11.342537 6.555074 7.252248 38 H 6.777207 10.756641 12.648885 7.951249 8.742046 39 H 7.114940 9.724612 9.752552 5.779588 7.445633 40 H 4.914984 7.361370 7.988394 3.627086 5.631675 41 H 6.571586 4.511156 2.587014 2.248013 3.719200 42 H 8.878029 4.500828 2.596702 5.987905 6.030118 43 H 7.363717 2.555126 4.506593 5.765480 5.379517 44 H 4.130239 2.333409 6.147276 3.360638 2.075301 45 H 3.542402 3.868278 6.737189 2.708952 2.046090 46 H 4.208207 4.652060 5.516953 2.616569 5.170744 47 H 3.467181 4.384257 6.609500 3.938749 5.954794 48 H 4.613280 3.474257 4.914528 3.348697 5.237460 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474966 6.433537 0.000000 9 N 9.131118 11.230642 7.624183 0.000000 10 C 1.320069 1.359437 5.761603 9.920879 0.000000 11 C 2.203359 1.321601 5.650870 11.285745 2.088325 12 C 2.438494 3.602097 3.345683 9.962244 3.475265 13 C 3.300295 4.376381 2.955460 9.966890 4.273166 14 C 4.630849 5.868343 2.474247 10.036388 5.727155 15 C 5.748542 6.879108 3.182175 10.375013 6.761569 16 C 4.758326 6.437572 1.302996 8.884968 6.017197 17 C 6.085852 8.072769 2.305154 7.760255 7.403901 18 C 5.283111 7.386464 1.379652 6.861990 6.590370 19 C 8.209061 10.364300 6.481946 1.159879 9.083839 20 C 5.648092 7.875415 2.463315 5.387408 6.879427 21 C 6.533238 8.783955 3.726330 4.831224 7.726641 22 C 7.240624 9.496109 4.871023 3.508743 8.328550 23 C 7.164467 9.380527 5.079473 2.595289 8.158292 24 C 6.364816 8.532809 4.247539 3.509174 7.356453 25 C 5.555589 7.741316 2.868496 4.831925 6.676643 26 C 3.991788 4.275375 4.420375 11.307525 4.588582 27 C 4.331417 4.332069 5.187058 11.480825 4.663825 28 C 5.392820 4.860999 6.538108 12.795198 5.474027 29 C 6.086676 5.317391 7.208605 13.880490 6.151079 30 C 5.850834 5.267399 6.681811 13.746670 6.093978 31 C 4.871879 4.764897 5.351192 12.525497 5.361371 32 H 2.099332 2.151405 6.395931 9.642094 1.080850 33 H 3.231521 2.148822 6.124519 12.221657 3.147901 34 H 3.268819 5.019023 1.925020 8.128749 4.392355 35 H 5.106501 6.100407 3.316504 10.930587 6.141510 36 H 6.957724 8.970570 3.347953 7.718756 8.264898 37 H 6.898710 9.103287 4.065835 5.634896 8.117112 38 H 8.059103 10.298263 5.827810 3.491504 9.117037 39 H 6.625707 8.681307 4.887638 3.492209 7.495503 40 H 5.167619 7.238909 2.525571 5.645397 6.259266 41 H 4.124598 4.412998 4.937200 10.679640 4.471908 42 H 7.022599 6.023987 8.283297 14.882910 6.958547 43 H 6.649953 5.944169 7.440705 14.656580 6.867249 44 H 3.262939 3.968444 4.036664 10.874892 4.124989 45 H 2.523206 4.196262 2.737827 9.113322 3.756657 46 H 5.645712 6.911353 3.002024 9.651227 6.644103 47 H 6.656664 7.875676 3.486507 10.576392 7.732745 48 H 6.074369 6.861002 4.184684 11.331203 6.938612 11 12 13 14 15 11 C 0.000000 12 C 2.522596 0.000000 13 C 3.346483 1.553549 0.000000 14 C 4.760484 2.549200 1.563821 0.000000 15 C 5.839407 3.921315 2.560321 1.535518 0.000000 16 C 5.443268 2.968089 2.521185 1.506492 2.487515 17 C 7.221031 4.774962 4.810115 3.917144 4.683915 18 C 6.669091 4.355396 4.256056 3.668837 4.359567 19 C 10.331767 8.891831 8.888474 8.909165 9.276954 20 C 7.373625 5.318906 5.260979 4.931319 5.494986 21 C 8.342021 6.338724 6.491638 6.137464 6.787006 22 C 9.213101 7.410286 7.553641 7.333919 7.902450 23 C 9.216932 7.603665 7.587294 7.527945 7.942410 24 C 8.350173 6.780075 6.569401 6.589083 6.879129 25 C 7.385842 5.594944 5.321917 5.229737 5.568038 26 C 3.218370 2.512438 1.526219 2.538111 3.003442 27 C 3.606810 3.567875 2.533198 3.629272 3.682293 28 C 4.238045 4.702632 3.806465 4.778940 4.684833 29 C 4.539323 5.064509 4.351077 5.133819 5.125923 30 C 4.231293 4.383482 3.849086 4.427615 4.658536 31 C 3.574362 3.107904 2.562992 3.125095 3.624810 32 H 3.132002 4.461949 5.200852 6.636805 7.616126 33 H 1.080473 2.854697 3.539690 4.812779 5.838518 34 H 4.377389 2.656005 1.924542 2.487254 3.074889 35 H 4.871932 2.749846 2.166453 1.092094 2.154444 36 H 8.144879 5.732929 5.869128 4.953809 5.683834 37 H 8.579845 6.488051 6.780935 6.303451 7.066992 38 H 10.040590 8.262518 8.509975 8.263264 8.882825 39 H 8.604079 7.243356 6.914113 7.064305 7.216165 40 H 6.853736 5.129666 4.619158 4.608363 4.789386 41 H 3.914839 3.808104 2.725525 3.871180 3.833171 42 H 5.362772 6.109094 5.433933 6.185453 6.093749 43 H 4.885556 5.066552 4.698376 5.102204 5.371529 44 H 2.733074 1.090351 2.190387 2.807500 4.226506 45 H 3.308905 1.090306 2.180502 2.762171 4.198934 46 H 6.024495 4.220777 2.782023 2.169591 1.092042 47 H 6.795285 4.715255 3.510883 2.171451 1.092338 48 H 5.800485 4.242326 2.824935 2.173993 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226553 1.365998 0.000000 19 C 7.734823 6.613605 5.702115 0.000000 20 C 3.596577 2.537497 1.474667 4.227529 0.000000 21 C 4.716915 3.034751 2.503543 3.719556 1.400271 22 C 5.972903 4.411612 3.775454 2.453542 2.420889 23 C 6.316407 5.202673 4.266713 1.435409 2.792120 24 C 5.538521 4.939369 3.764809 2.453737 2.421041 25 C 4.155923 3.756644 2.486862 3.720028 1.399888 26 C 3.866644 6.243111 5.748410 10.258338 6.749353 27 C 4.882144 7.240732 6.554644 10.497525 7.363621 28 C 6.137810 8.534629 7.908685 11.833288 8.745123 29 C 6.585766 8.991473 8.551205 12.879045 9.538994 30 C 5.874264 8.214337 7.955352 12.693660 9.079830 31 C 4.527884 6.848521 6.598276 11.451056 7.747307 32 H 6.813604 8.023822 7.121833 8.900313 7.202461 33 H 5.697544 7.608575 7.193671 11.236430 8.050530 34 H 2.452002 4.194231 3.174493 7.071605 3.771565 35 H 2.120069 4.267426 4.329163 9.789936 5.699106 36 H 3.489654 1.079783 2.208828 6.611447 2.940124 37 H 4.822881 2.753565 2.729255 4.584708 2.161176 38 H 6.859452 5.077058 4.648567 2.675475 3.403658 39 H 6.179956 5.875688 4.633374 2.675769 3.404001 40 H 3.778795 4.023063 2.686563 4.593502 2.150984 41 H 4.904012 7.143179 6.283054 9.739442 6.904950 42 H 7.650941 10.059276 9.629033 13.897648 10.610873 43 H 6.517921 8.773559 8.655008 13.585565 9.854572 44 H 3.355874 5.095266 4.950984 9.787823 6.059353 45 H 2.579870 3.931257 3.509408 8.029956 4.423673 46 H 2.771811 4.805595 4.202181 8.590244 5.102624 47 H 2.697374 4.500994 4.416660 9.468485 5.611658 48 H 3.440361 5.716439 5.412390 10.249446 6.538346 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789326 2.426808 1.399169 0.000000 25 C 2.414455 2.789207 2.407536 1.386113 0.000000 26 C 8.005674 9.042169 8.997693 7.904402 6.702306 27 C 8.678476 9.580634 9.337000 8.131199 7.056150 28 C 10.061673 10.963912 10.697453 9.471482 8.420872 29 C 10.818119 11.820050 11.680438 10.509903 9.377781 30 C 10.293789 11.396292 11.419284 10.342845 9.121060 31 C 8.937348 10.064310 10.147527 9.121749 7.867536 32 H 7.960975 8.394939 8.119252 7.370241 6.881615 33 H 9.047387 10.006074 10.068943 9.184608 8.136934 34 H 5.091041 5.977826 5.817862 4.708868 3.526313 35 H 6.793416 8.061485 8.385657 7.534654 6.162432 36 H 2.942682 4.262042 5.272449 5.281613 4.281386 37 H 1.084388 2.133377 3.385672 3.873480 3.402042 38 H 2.146805 1.083857 2.157662 3.408605 3.873040 39 H 3.873301 3.408711 2.157100 1.083982 2.147619 40 H 3.395757 3.872758 3.390709 2.142397 1.083568 41 H 8.238474 9.025698 8.650136 7.391598 6.418400 42 H 11.896106 12.886883 12.719248 11.529057 10.418874 43 H 11.021560 12.176238 12.282565 11.252439 9.997905 44 H 6.996627 8.149014 8.469404 7.717615 6.493442 45 H 5.341917 6.429290 6.724775 6.024515 4.851872 46 H 6.461379 7.448537 7.318876 6.159231 4.927749 47 H 6.817000 7.974612 8.117484 7.145024 5.828630 48 H 7.843998 8.946124 8.937884 7.824492 6.542432 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825258 2.428922 1.384937 0.000000 30 C 2.443038 2.785957 2.380684 1.390392 0.000000 31 C 1.394889 2.378955 2.720463 2.394089 1.384321 32 H 5.558445 5.491055 6.267739 7.034837 7.088596 33 H 3.050955 3.546264 3.921009 3.901306 3.445868 34 H 3.196733 3.609201 4.993520 5.877004 5.634886 35 H 2.758588 4.040299 4.998831 5.055943 4.099686 36 H 7.296772 8.315933 9.604806 10.031302 9.209697 37 H 8.304476 9.118008 10.486856 11.128947 10.480284 38 H 10.013486 10.596770 11.980939 12.806962 12.337488 39 H 8.131385 8.173723 9.460910 10.592110 10.566689 40 H 5.897931 6.136981 7.479943 8.485713 8.319996 41 H 2.146070 1.081636 2.145967 3.402897 3.867486 42 H 3.908238 3.404925 2.147745 1.083161 2.162191 43 H 3.410148 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993503 4.929155 4.988491 4.059713 45 H 3.461370 4.469039 5.689991 6.121749 5.431188 46 H 3.332408 3.678426 4.770511 5.475876 5.248008 47 H 4.010077 4.742969 5.666581 5.989681 5.425139 48 H 2.668705 3.205956 3.956581 4.270643 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.398029 0.000000 33 H 2.983414 4.162816 0.000000 34 H 4.434702 5.028207 4.942262 0.000000 35 H 2.824029 7.125588 4.716782 3.490241 0.000000 36 H 7.846212 8.838110 8.537181 5.234505 5.212487 37 H 9.101647 8.418602 9.218603 5.621508 6.806377 38 H 10.990851 9.141474 10.837585 6.998536 8.928221 39 H 9.422101 7.418134 9.465225 4.995655 8.072102 40 H 7.124512 6.528439 7.565143 2.751908 5.623883 41 H 3.367035 5.153691 4.129988 3.169734 4.522762 42 H 3.386795 7.792967 4.663273 6.930438 6.063204 43 H 2.135623 7.881011 3.960700 6.556445 4.572398 44 H 2.822199 5.161142 2.695179 3.633995 2.562050 45 H 4.114062 4.606075 3.796259 2.540249 3.070566 46 H 4.258778 7.390822 6.181423 2.647039 3.061418 47 H 4.432373 8.587060 6.758006 3.887961 2.512295 48 H 3.076383 7.833101 5.641080 3.742175 2.473986 36 37 38 39 40 36 H 0.000000 37 H 2.336647 0.000000 38 H 4.726898 2.457286 0.000000 39 H 6.291955 4.957421 4.303633 0.000000 40 H 4.747577 4.298185 4.956598 2.472026 0.000000 41 H 8.218912 8.789503 10.064143 7.331645 5.454544 42 H 11.095226 12.212014 13.878307 11.570480 9.507095 43 H 9.719889 11.124379 13.085682 11.528658 9.238335 44 H 5.985309 6.999990 8.945143 8.242379 6.076065 45 H 4.836730 5.447666 7.241234 6.599057 4.561735 46 H 5.816450 6.898887 8.475450 6.380463 4.040425 47 H 5.392964 7.007401 8.908395 7.556007 5.157820 48 H 6.714261 8.125760 9.936603 8.085466 5.700007 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476338 5.985460 4.539471 0.000000 45 H 4.538387 7.176920 6.087839 1.771889 0.000000 46 H 3.518089 6.435705 6.082396 4.762033 4.411705 47 H 4.911888 6.909083 6.005500 4.906282 4.853268 48 H 3.564049 5.171834 4.573257 4.423873 4.756470 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774687 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318827 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4622768267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4198202258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000029 0.000028 -0.000037 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3670 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3670 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000001203 0.000004027 0.000001047 2 9 0.000001194 0.000001386 0.000000806 3 9 -0.000001020 -0.000000654 -0.000001140 4 8 -0.000001543 -0.000001291 0.000001900 5 7 0.000002371 0.000001602 0.000000634 6 7 0.000002727 -0.000001001 -0.000000348 7 7 0.000002281 -0.000001842 -0.000001387 8 7 -0.000000415 0.000001766 -0.000000158 9 7 0.000000402 -0.000004003 -0.000000562 10 6 -0.000000286 -0.000003327 -0.000000250 11 6 0.000001550 -0.000002243 0.000001119 12 6 0.000001552 -0.000002326 -0.000000083 13 6 -0.000000771 0.000001727 -0.000001672 14 6 -0.000000199 0.000000665 0.000003134 15 6 -0.000001584 0.000002008 0.000000981 16 6 -0.000000262 -0.000000913 -0.000001818 17 6 0.000000459 -0.000000271 -0.000000450 18 6 -0.000001160 -0.000000229 0.000003668 19 6 -0.000001053 -0.000000783 -0.000004921 20 6 -0.000000005 0.000000798 0.000001002 21 6 0.000000716 -0.000000923 -0.000000902 22 6 0.000001705 -0.000001525 -0.000002563 23 6 -0.000000137 -0.000001662 -0.000000998 24 6 -0.000000305 -0.000002288 0.000001901 25 6 -0.000000515 -0.000001415 -0.000000576 26 6 -0.000000022 0.000000089 0.000000806 27 6 -0.000000522 -0.000001001 -0.000000383 28 6 -0.000001330 -0.000000287 0.000001054 29 6 0.000000073 0.000000799 -0.000001147 30 6 -0.000001099 0.000001319 0.000003067 31 6 -0.000000270 0.000002805 0.000001560 32 1 0.000002446 -0.000002036 -0.000001245 33 1 0.000001272 0.000000993 -0.000000046 34 1 -0.000000392 0.000001243 -0.000002990 35 1 -0.000000067 0.000002074 0.000001436 36 1 0.000000566 0.000001398 0.000001554 37 1 0.000000432 0.000000592 0.000000286 38 1 0.000000662 -0.000001053 -0.000000044 39 1 -0.000001100 -0.000002137 -0.000001739 40 1 -0.000000988 -0.000000797 -0.000001407 41 1 -0.000001235 -0.000000148 -0.000001102 42 1 -0.000001265 0.000000623 -0.000000095 43 1 -0.000000193 0.000001648 0.000001003 44 1 0.000000658 0.000002257 0.000000077 45 1 0.000001590 0.000000669 0.000000834 46 1 -0.000002425 0.000001063 -0.000000145 47 1 -0.000002030 0.000001781 0.000000554 48 1 -0.000001667 0.000000824 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003071 RMS 0.000000613 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 DE= -1.60D-10 DEPred=-5.48D-10 R= 2.92D-01 Trust test= 2.92D-01 RLast= 2.86D-04 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00115 0.00307 0.00364 0.00390 0.00572 Eigenvalues --- 0.00766 0.00838 0.00929 0.01097 0.01522 Eigenvalues --- 0.01589 0.01684 0.01728 0.01870 0.01959 Eigenvalues --- 0.02000 0.02061 0.02086 0.02110 0.02148 Eigenvalues --- 0.02172 0.02193 0.02255 0.02272 0.02301 Eigenvalues --- 0.02377 0.02438 0.02590 0.02663 0.02796 Eigenvalues --- 0.03009 0.03433 0.03698 0.04276 0.04556 Eigenvalues --- 0.04658 0.04994 0.05143 0.05240 0.05447 Eigenvalues --- 0.05573 0.05805 0.06173 0.06599 0.07303 Eigenvalues --- 0.07562 0.08360 0.08447 0.08864 0.10721 Eigenvalues --- 0.11520 0.12374 0.13074 0.13534 0.13863 Eigenvalues --- 0.14321 0.14821 0.14987 0.15171 0.15537 Eigenvalues --- 0.15659 0.15810 0.15930 0.16171 0.16777 Eigenvalues --- 0.17835 0.18445 0.18915 0.19623 0.20272 Eigenvalues --- 0.21030 0.21372 0.21646 0.22004 0.22156 Eigenvalues --- 0.22456 0.22607 0.22896 0.23383 0.24162 Eigenvalues --- 0.24538 0.24986 0.25401 0.26162 0.26473 Eigenvalues --- 0.27416 0.28095 0.28369 0.28572 0.30381 Eigenvalues --- 0.30685 0.31410 0.32500 0.33107 0.33945 Eigenvalues --- 0.34305 0.34474 0.34513 0.34707 0.34844 Eigenvalues --- 0.35222 0.35435 0.35543 0.35569 0.35630 Eigenvalues --- 0.35729 0.35828 0.36031 0.36312 0.36556 Eigenvalues --- 0.36908 0.37134 0.38537 0.39087 0.39564 Eigenvalues --- 0.41126 0.41725 0.42778 0.43343 0.43598 Eigenvalues --- 0.44436 0.44833 0.45974 0.46639 0.47501 Eigenvalues --- 0.47832 0.48289 0.48997 0.50183 0.50520 Eigenvalues --- 0.51864 0.52550 0.53720 0.54798 0.58407 Eigenvalues --- 0.60122 0.61210 1.27627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 RFO step: Lambda=-2.05669284D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.17575 0.08907 0.00001 0.73517 Iteration 1 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 -0.00001 0.00000 -0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 -0.00001 0.00000 -0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 -0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 -0.00001 0.00000 0.00000 1.95449 A16 1.90046 0.00000 -0.00001 0.00000 -0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00001 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00001 0.00000 0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 -0.00001 0.00000 -0.00001 2.14655 A41 2.15174 0.00000 0.00001 0.00000 0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 -0.00001 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14157 A85 3.14180 0.00000 0.00001 0.00000 0.00001 3.14182 D1 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00028 D2 3.12757 0.00000 0.00000 0.00000 0.00000 3.12757 D3 0.00803 0.00000 0.00002 0.00000 0.00002 0.00805 D4 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D5 1.26610 0.00000 -0.00002 0.00001 -0.00001 1.26609 D6 -0.84721 0.00000 -0.00002 0.00001 -0.00001 -0.84722 D7 -2.94833 0.00000 -0.00002 0.00001 -0.00001 -2.94834 D8 0.00502 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08682 0.00000 -0.00004 0.00000 -0.00005 3.08677 D10 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00601 D11 -3.13996 0.00000 0.00001 0.00000 0.00001 -3.13995 D12 -3.08148 0.00000 0.00005 0.00001 0.00006 -3.08142 D13 0.06775 0.00000 0.00006 0.00001 0.00007 0.06782 D14 -1.58166 0.00000 0.00006 -0.00001 0.00005 -1.58161 D15 2.55993 0.00000 0.00007 -0.00001 0.00006 2.55999 D16 0.51630 0.00000 0.00006 -0.00001 0.00006 0.51636 D17 1.48719 0.00000 0.00000 -0.00001 -0.00001 1.48718 D18 -0.65440 0.00000 0.00001 -0.00001 0.00000 -0.65441 D19 -2.69803 0.00000 0.00001 -0.00001 -0.00001 -2.69803 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13763 D26 -0.00857 0.00000 0.00001 0.00000 0.00002 -0.00855 D27 -3.13579 0.00000 0.00000 0.00000 -0.00001 -3.13579 D28 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D29 -3.13627 0.00000 0.00001 -0.00001 0.00000 -3.13626 D30 0.95377 0.00000 -0.00001 0.00001 0.00000 0.95377 D31 3.07583 0.00000 -0.00001 0.00001 -0.00001 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0.00000 0.00002 0.00001 0.00004 2.04361 D51 -1.06623 0.00000 0.00002 0.00000 0.00002 -1.06621 D52 -2.13096 0.00000 0.00003 0.00001 0.00004 -2.13092 D53 1.04242 0.00000 0.00003 0.00000 0.00003 1.04245 D54 1.00722 0.00000 0.00001 0.00002 0.00003 1.00724 D55 3.10363 0.00000 0.00001 0.00001 0.00003 3.10365 D56 -1.08915 0.00000 0.00001 0.00001 0.00003 -1.08912 D57 -1.13137 0.00000 0.00001 0.00002 0.00002 -1.13135 D58 0.96504 0.00000 0.00001 0.00001 0.00002 0.96506 D59 3.05544 0.00000 0.00001 0.00001 0.00002 3.05547 D60 3.08519 0.00000 0.00001 0.00002 0.00002 3.08521 D61 -1.10158 0.00000 0.00001 0.00001 0.00002 -1.10156 D62 0.98882 0.00000 0.00001 0.00001 0.00003 0.98885 D63 2.36970 0.00000 0.00002 -0.00003 -0.00001 2.36969 D64 -0.78758 0.00000 0.00004 -0.00003 0.00002 -0.78757 D65 -1.76449 0.00000 0.00002 -0.00003 -0.00001 -1.76450 D66 1.36141 0.00000 0.00004 -0.00002 0.00002 1.36143 D67 0.30966 0.00000 0.00002 -0.00003 -0.00001 0.30966 D68 -2.84762 0.00000 0.00004 -0.00002 0.00002 -2.84760 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13764 0.00000 -0.00002 0.00000 -0.00002 3.13762 D71 3.10450 0.00000 0.00001 0.00000 0.00001 3.10451 D72 -0.02641 0.00000 0.00000 0.00000 0.00000 -0.02640 D73 2.83189 0.00000 0.00000 0.00001 0.00001 2.83190 D74 -0.30745 0.00000 0.00000 0.00001 0.00001 -0.30744 D75 -0.32088 0.00000 0.00001 0.00000 0.00002 -0.32086 D76 2.82297 0.00000 0.00001 0.00000 0.00001 2.82298 D77 3.13268 0.00000 0.00001 0.00000 0.00000 3.13268 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02738 D79 -0.01115 0.00000 0.00001 0.00000 0.00000 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13632 0.00000 -0.00001 0.00000 0.00000 -3.13632 D82 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D83 0.00748 0.00000 -0.00001 0.00000 -0.00001 0.00747 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 -0.00001 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00330 0.00000 -0.00001 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13836 0.00000 0.00001 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 -0.00001 -0.00001 -0.00001 -3.10973 D102 0.02733 0.00000 -0.00001 -0.00001 -0.00002 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13884 0.00000 -0.00001 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 -0.00001 0.00001 0.00000 -0.02203 D106 3.10881 0.00000 0.00001 0.00001 0.00002 3.10883 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00195 0.00000 0.00000 0.00000 0.00001 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D115 -0.00082 0.00000 0.00000 0.00000 0.00001 -0.00081 D116 3.14026 0.00000 0.00001 0.00000 0.00001 3.14027 D117 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14115 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13172 0.00000 0.00001 0.00000 0.00001 3.13174 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.789999D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992852 7.928283 6.677969 2 9 0 -2.006142 10.812805 2.835735 3 9 0 2.412798 9.468077 0.000658 4 8 0 1.072939 8.393325 4.472260 5 7 0 1.117124 11.170505 5.083941 6 7 0 2.152921 10.907373 5.912678 7 7 0 2.697917 12.553055 4.460847 8 7 0 -0.511528 7.358192 6.486445 9 7 0 3.790079 4.280723 11.977666 10 6 0 3.071659 11.760990 5.500568 11 6 0 1.462162 12.146959 4.227130 12 6 0 -0.104717 10.396378 5.145724 13 6 0 -0.064387 9.169144 4.193998 14 6 0 -1.365320 8.319919 4.372671 15 6 0 -1.374346 7.104782 3.433961 16 6 0 -1.499579 7.859697 5.800846 17 6 0 -2.209202 7.235872 8.041009 18 6 0 -0.890984 7.007016 7.765559 19 6 0 2.997950 4.743175 11.267743 20 6 0 0.109635 6.428529 8.681395 21 6 0 -0.108244 6.397957 10.064272 22 6 0 0.833013 5.842873 10.916216 23 6 0 2.017517 5.315258 10.389185 24 6 0 2.251091 5.347972 9.010040 25 6 0 1.300355 5.901888 8.167076 26 6 0 0.062926 9.652256 2.751872 27 6 0 1.188413 9.324846 1.997787 28 6 0 1.313918 9.798800 0.702155 29 6 0 0.353914 10.599531 0.106106 30 6 0 -0.774590 10.932296 0.847012 31 6 0 -0.898508 10.457774 2.141545 32 1 0 4.043330 11.818534 5.970443 33 1 0 0.791385 12.526650 3.469953 34 1 0 0.903435 7.945398 5.320769 35 1 0 -2.219731 8.957757 4.136417 36 1 0 -2.757693 7.022340 8.946268 37 1 0 -1.011280 6.825154 10.486087 38 1 0 0.658525 5.824692 11.985782 39 1 0 3.169607 4.939263 8.604699 40 1 0 1.474981 5.923479 7.097890 41 1 0 1.961445 8.704522 2.430862 42 1 0 0.486520 10.952833 -0.909193 43 1 0 -1.557682 11.555709 0.432477 44 1 0 -0.946333 11.045151 4.901505 45 1 0 -0.209533 10.061792 6.178116 46 1 0 -0.495493 6.482384 3.615054 47 1 0 -2.271235 6.503863 3.600359 48 1 0 -1.365544 7.427235 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648879 4.244153 4.790150 0.000000 5 N 5.472187 3.864863 5.515143 2.844088 0.000000 6 N 5.994967 5.174392 6.090246 3.092184 1.352376 7 N 7.660875 5.272346 5.430623 4.465874 2.190570 8 N 2.553166 5.243654 7.420831 2.763870 4.376443 9 N 9.348777 12.642752 13.124567 8.979280 10.106296 10 C 7.270090 5.812440 5.995045 4.048885 2.083857 11 C 6.606890 3.968007 5.093446 3.781713 1.344113 12 C 4.096412 3.020742 5.802700 2.419225 1.447751 13 C 4.035561 2.883906 4.879540 1.404577 2.488657 14 C 2.848971 2.997884 5.891260 2.441396 3.846332 15 C 3.717702 3.808737 5.631624 2.954253 5.045786 16 C 1.733180 4.215369 7.178841 2.944104 4.280483 17 C 1.717969 6.319064 9.539019 4.984789 5.940542 18 C 2.539573 6.326988 8.790079 4.077336 5.343988 19 C 8.191498 11.531700 12.231693 7.950337 9.115234 20 C 3.986026 7.607242 9.481488 4.743964 6.036808 21 C 4.704244 8.680130 10.819317 6.053701 7.005886 22 C 6.078562 9.902283 11.609790 6.934475 7.904417 23 C 6.760533 10.171896 11.194805 6.736225 7.952373 24 C 6.292496 9.279574 9.908097 5.590498 7.113510 25 C 4.975474 7.967009 8.980291 4.462135 6.107178 26 C 5.265368 2.373805 3.622844 2.358976 2.975728 27 C 6.429422 3.622342 2.346947 2.646522 3.596649 28 C 7.599833 4.074698 1.344996 4.030772 4.595688 29 C 7.843838 3.614723 2.351661 4.944456 5.068268 30 C 6.924221 2.342225 3.608282 4.796056 4.646170 31 C 5.600335 1.354548 4.065421 3.685212 3.637094 32 H 8.071090 6.887234 6.619790 4.774917 3.125461 33 H 6.764377 3.341505 4.901006 4.262425 2.133118 34 H 4.125935 4.781533 5.735879 0.974340 3.240843 35 H 2.849039 2.275653 6.230992 3.357537 4.114445 36 H 2.453816 7.229874 10.617888 6.047321 6.865788 37 H 4.432300 8.684411 11.342556 6.555093 7.252266 38 H 6.777206 10.756630 12.648910 7.951266 8.742050 39 H 7.114944 9.724599 9.752561 5.779586 7.445590 40 H 4.914988 7.361365 7.988390 3.627080 5.631637 41 H 6.571570 4.511156 2.587011 2.248020 3.719244 42 H 8.878004 4.500828 2.596705 5.987904 6.030149 43 H 7.363702 2.555127 4.506594 5.765474 5.379506 44 H 4.130246 2.333363 6.147294 3.360639 2.075296 45 H 3.542397 3.868247 6.737219 2.708960 2.046090 46 H 4.208191 4.652090 5.516918 2.616577 5.170748 47 H 3.467187 4.384279 6.609432 3.938753 5.954791 48 H 4.613286 3.474301 4.914447 3.348680 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474950 6.433520 0.000000 9 N 9.131092 11.230621 7.624182 0.000000 10 C 1.320067 1.359437 5.761581 9.920853 0.000000 11 C 2.203360 1.321601 5.650862 11.285728 2.088324 12 C 2.438496 3.602092 3.345684 9.962233 3.475262 13 C 3.300266 4.376344 2.955468 9.966898 4.273123 14 C 4.630827 5.868314 2.474251 10.036394 5.727120 15 C 5.748508 6.879062 3.182189 10.375042 6.761516 16 C 4.758318 6.437560 1.302996 8.884967 6.017181 17 C 6.085871 8.072783 2.305153 7.760255 7.403920 18 C 5.283115 7.386466 1.379654 6.861987 6.590371 19 C 8.209027 10.364269 6.481941 1.159880 9.083802 20 C 5.648084 7.875408 2.463316 5.387406 6.879418 21 C 6.533256 8.783971 3.726331 4.831219 7.726662 22 C 7.240628 9.496114 4.871022 3.508736 8.328558 23 C 7.164440 9.380503 5.079471 2.595287 8.158263 24 C 6.364764 8.532762 4.247539 3.509175 7.356394 25 C 5.555543 7.741275 2.868495 4.831925 6.676591 26 C 3.991753 4.275325 4.420380 11.307533 4.588525 27 C 4.331401 4.332043 5.187058 11.480846 4.663784 28 C 5.392811 4.860981 6.538106 12.795222 5.473994 29 C 6.086664 5.317366 7.208605 13.880508 6.151045 30 C 5.850805 5.267349 6.681812 13.746675 6.093927 31 C 4.871838 4.764833 5.351198 12.525498 5.361309 32 H 2.099333 2.151403 6.395908 9.642067 1.080850 33 H 3.231524 2.148821 6.124521 12.221647 3.147901 34 H 3.268771 5.018977 1.925027 8.128766 4.392296 35 H 5.106485 6.100384 3.316504 10.930583 6.141485 36 H 6.957749 8.970590 3.347953 7.718754 8.264926 37 H 6.898750 9.103324 4.065836 5.634890 8.117159 38 H 8.059122 10.298283 5.827809 3.491495 9.117064 39 H 6.625629 8.681234 4.887635 3.492215 7.495411 40 H 5.167545 7.238843 2.525566 5.645400 6.259182 41 H 4.124592 4.412985 4.937201 10.679671 4.471875 42 H 7.022598 6.023978 8.283296 14.882932 6.958527 43 H 6.649926 5.944122 7.440706 14.656581 6.867204 44 H 3.262949 3.968440 4.036676 10.874886 4.124993 45 H 2.523223 4.196269 2.737831 9.113310 3.756671 46 H 5.645679 6.911315 3.002029 9.651255 6.644052 47 H 6.656641 7.875635 3.486536 10.576443 7.732703 48 H 6.074321 6.860939 4.184695 11.331223 6.938540 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346466 1.553548 0.000000 14 C 4.760470 2.549198 1.563820 0.000000 15 C 5.839387 3.921313 2.560319 1.535518 0.000000 16 C 5.443262 2.968093 2.521187 1.506490 2.487513 17 C 7.221036 4.774969 4.810121 3.917141 4.683915 18 C 6.669092 4.355402 4.256067 3.668842 4.359580 19 C 10.331742 8.891814 8.888474 8.909166 9.276977 20 C 7.373618 5.318904 5.260987 4.931324 5.495005 21 C 8.342028 6.338730 6.491650 6.137467 6.787020 22 C 9.213099 7.410284 7.553649 7.333922 7.902467 23 C 9.216913 7.603653 7.587298 7.527949 7.942435 24 C 8.350141 6.780057 6.569403 6.589089 6.879160 25 C 7.385816 5.594930 5.321920 5.229743 5.568066 26 C 3.218352 2.512439 1.526216 2.538109 3.003435 27 C 3.606831 3.567894 2.533199 3.629257 3.682256 28 C 4.238075 4.702651 3.806463 4.778922 4.684790 29 C 4.539338 5.064520 4.351074 5.133807 5.125892 30 C 4.231272 4.383476 3.849079 4.427612 4.658527 31 C 3.574322 3.107888 2.562985 3.125102 3.624820 32 H 3.132001 4.461948 5.200804 6.636767 7.616062 33 H 1.080474 2.854692 3.539695 4.812781 5.838522 34 H 4.377367 2.655996 1.924538 2.487249 3.074892 35 H 4.871917 2.749839 2.166450 1.092095 2.154446 36 H 8.144885 5.732935 5.869134 4.953807 5.683835 37 H 8.579864 6.488064 6.780949 6.303453 7.067000 38 H 10.040596 8.262520 8.509986 8.263266 8.882840 39 H 8.604032 7.243329 6.914109 7.064309 7.216198 40 H 6.853695 5.129641 4.619154 4.608368 4.789417 41 H 3.914874 3.808133 2.725531 3.871164 3.833129 42 H 5.362801 6.109110 5.433931 6.185437 6.093710 43 H 4.885533 5.066543 4.698369 5.102203 5.371524 44 H 2.733059 1.090352 2.190387 2.807508 4.226510 45 H 3.308902 1.090307 2.180507 2.762172 4.198938 46 H 6.024488 4.220782 2.782033 2.169589 1.092042 47 H 6.795265 4.715254 3.510884 2.171453 1.092338 48 H 5.800456 4.242321 2.824927 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734820 6.613606 5.702112 0.000000 20 C 3.596578 2.537500 1.474667 4.227526 0.000000 21 C 4.716917 3.034752 2.503541 3.719555 1.400270 22 C 5.972903 4.411614 3.775451 2.453540 2.420887 23 C 6.316406 5.202676 4.266712 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155923 3.756647 2.486863 3.720024 1.399888 26 C 3.866643 6.243112 5.748417 10.258338 6.749359 27 C 4.882132 7.240727 6.554649 10.497533 7.363629 28 C 6.137796 8.534621 7.908687 11.833299 8.745130 29 C 6.585756 8.991466 8.551208 12.879052 9.539000 30 C 5.874261 8.214332 7.955354 12.693656 9.079831 31 C 4.527889 6.848522 6.598282 11.451049 7.747310 32 H 6.813588 8.023852 7.121839 8.900276 7.202456 33 H 5.697546 7.608575 7.193675 11.236411 8.050528 34 H 2.451998 4.194239 3.174508 7.071614 3.771580 35 H 2.120066 4.267416 4.329161 9.789929 5.699103 36 H 3.489656 1.079783 2.208826 6.611450 2.940126 37 H 4.822883 2.753564 2.729252 4.584708 2.161175 38 H 6.859453 5.077059 4.648564 2.675476 3.403656 39 H 6.179954 5.875692 4.633375 2.675765 3.404001 40 H 3.778792 4.023065 2.686564 4.593499 2.150984 41 H 4.903999 7.143178 6.283063 9.739460 6.904963 42 H 7.650928 10.059266 9.629034 13.897658 10.610878 43 H 6.517919 8.773553 8.655010 13.585558 9.854571 44 H 3.355892 5.095285 4.951000 9.787812 6.059360 45 H 2.579878 3.931268 3.509416 8.029940 4.423672 46 H 2.771798 4.805582 4.202183 8.590264 5.102636 47 H 2.697384 4.501006 4.416690 9.468533 5.611697 48 H 3.440365 5.716444 5.412402 10.249460 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407535 1.386114 0.000000 26 C 8.005683 9.042176 8.997696 7.904404 6.702308 27 C 8.678489 9.580648 9.337011 8.131206 7.056153 28 C 10.061686 10.963926 10.697465 9.471490 8.420877 29 C 10.818128 11.820060 11.680447 10.509910 9.377785 30 C 10.293791 11.396292 11.419284 10.342845 9.121060 31 C 8.937351 10.064310 10.147524 9.121748 7.867536 32 H 7.961009 8.394958 8.119224 7.370172 6.881556 33 H 9.047390 10.006070 10.068930 9.184592 8.136922 34 H 5.091060 5.977842 5.817874 4.708877 3.526322 35 H 6.793410 8.061478 8.385653 7.534654 6.162431 36 H 2.942680 4.262043 5.272453 5.281619 4.281391 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025720 8.650154 7.391611 6.418408 42 H 11.896116 12.886894 12.719259 11.529066 10.418879 43 H 11.021559 12.176235 12.282561 11.252437 9.997905 44 H 6.996640 8.149019 8.469399 7.717606 6.493437 45 H 5.341924 6.429289 6.724763 6.024497 4.851858 46 H 6.461386 7.448548 7.318897 6.159261 4.927774 47 H 6.817031 7.974649 8.117532 7.145080 5.828682 48 H 7.844010 8.946136 8.937901 7.824512 6.542451 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558379 5.490995 6.267685 7.034786 7.088534 33 H 3.050972 3.546329 3.921085 3.901364 3.445876 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758590 4.040290 4.998818 5.055935 4.099685 36 H 7.296773 8.315929 9.604798 10.031294 9.209691 37 H 8.304487 9.118023 10.486870 11.128957 10.480286 38 H 10.013495 10.596787 11.980957 12.806974 12.337489 39 H 8.131381 8.173724 9.460914 10.592113 10.566686 40 H 5.897927 6.136975 7.479939 8.485711 8.319993 41 H 2.146072 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753122 3.993515 4.929165 4.988494 4.059697 45 H 3.461373 4.469060 5.690011 6.121760 5.431182 46 H 3.332417 3.678408 4.770489 5.475866 5.248015 47 H 4.010065 4.742926 5.666527 5.989634 5.425116 48 H 2.668690 3.205897 3.956516 4.270598 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397960 0.000000 33 H 2.983396 4.162814 0.000000 34 H 4.434693 5.028141 4.942261 0.000000 35 H 2.824039 7.125562 4.716778 3.490233 0.000000 36 H 7.846212 8.838151 8.537178 5.234514 5.212476 37 H 9.101650 8.418668 9.218612 5.621529 6.806369 38 H 10.990851 9.141518 10.837585 6.998555 8.928213 39 H 9.422096 7.418024 9.465200 4.995657 8.072101 40 H 7.124510 6.528340 7.565124 2.751905 5.623883 41 H 3.367036 5.153635 4.130062 3.169735 4.522752 42 H 3.386796 7.792928 4.663342 6.930433 6.063192 43 H 2.135623 7.880957 3.960695 6.556435 4.572399 44 H 2.822176 5.161152 2.695153 3.633991 2.562053 45 H 4.114049 4.606096 3.796250 2.540249 3.070558 46 H 4.258800 7.390756 6.181445 2.647050 3.061419 47 H 4.432373 8.587011 6.758004 3.887976 2.512291 48 H 3.076397 7.833015 5.641082 3.742166 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726897 2.457287 0.000000 39 H 6.291961 4.957421 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218913 8.789526 10.064170 7.331651 5.454539 42 H 11.095215 12.212024 13.878321 11.570485 9.507093 43 H 9.719882 11.124378 13.085679 11.528653 9.238333 44 H 5.985327 7.000011 8.945152 8.242359 6.076051 45 H 4.836739 5.447682 7.241238 6.599030 4.561711 46 H 5.816437 6.898885 8.475459 6.380497 4.040456 47 H 5.392977 7.007422 8.908428 7.556068 5.157877 48 H 6.714268 8.125768 9.936615 8.085486 5.700026 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476360 5.985465 4.539452 0.000000 45 H 4.538419 7.176935 6.087830 1.771894 0.000000 46 H 3.518061 6.435687 6.082407 4.762043 4.411714 47 H 4.911844 6.909023 6.005480 4.906285 4.853277 48 H 3.563981 5.171780 4.573258 4.423877 4.756472 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4647992283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4223425591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000018 -0.000012 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2210 1157. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 0.000001891 0.000001413 2 9 0.000000363 0.000001888 0.000001299 3 9 -0.000001677 -0.000000559 -0.000000647 4 8 -0.000000591 -0.000000265 -0.000000324 5 7 0.000001947 -0.000000281 0.000000094 6 7 0.000001572 -0.000001113 -0.000000379 7 7 0.000002031 -0.000001364 -0.000000467 8 7 -0.000000184 0.000000485 -0.000000193 9 7 0.000000301 -0.000003266 -0.000001703 10 6 0.000001873 -0.000001898 -0.000000773 11 6 0.000001947 -0.000000718 0.000000220 12 6 0.000001201 0.000000282 0.000000386 13 6 -0.000000167 0.000000401 0.000000093 14 6 -0.000000423 0.000001049 0.000000772 15 6 -0.000001794 0.000001330 0.000000570 16 6 -0.000000305 0.000001073 0.000000722 17 6 0.000000362 0.000001303 0.000000821 18 6 -0.000000413 0.000000435 0.000000523 19 6 -0.000000436 -0.000002350 -0.000001850 20 6 -0.000000014 -0.000000163 -0.000000148 21 6 0.000000508 -0.000000424 -0.000000240 22 6 0.000000568 -0.000001013 -0.000000655 23 6 -0.000000169 -0.000001583 -0.000001304 24 6 -0.000000567 -0.000001792 -0.000001085 25 6 -0.000000573 -0.000000899 -0.000000714 26 6 -0.000000380 0.000000464 0.000000369 27 6 -0.000000807 -0.000000111 -0.000000393 28 6 -0.000001078 -0.000000055 -0.000000253 29 6 -0.000000785 0.000000767 0.000000345 30 6 -0.000000346 0.000001299 0.000000858 31 6 -0.000000072 0.000001240 0.000000606 32 1 0.000002266 -0.000002405 -0.000001074 33 1 0.000001787 0.000000120 0.000000309 34 1 -0.000000361 -0.000000488 -0.000000214 35 1 -0.000000207 0.000001824 0.000001150 36 1 0.000000388 0.000001517 0.000001108 37 1 0.000000917 0.000000224 0.000000334 38 1 0.000000872 -0.000001074 -0.000000421 39 1 -0.000001005 -0.000002281 -0.000001641 40 1 -0.000000987 -0.000001003 -0.000000855 41 1 -0.000001127 -0.000000573 -0.000000662 42 1 -0.000001009 0.000000785 0.000000246 43 1 -0.000000103 0.000001842 0.000001158 44 1 0.000001230 0.000000980 0.000000902 45 1 0.000001254 0.000000231 0.000000437 46 1 -0.000002086 0.000000862 0.000000015 47 1 -0.000002006 0.000001945 0.000000812 48 1 -0.000001918 0.000001441 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000491 RMS 0.000000085 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 DE= -4.49D-10 DEPred=-3.79D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.02D-04 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00048 0.00147 0.00215 Eigenvalues --- 0.00418 0.00446 0.00595 0.00635 0.00813 Eigenvalues --- 0.00935 0.01135 0.01296 0.01461 0.01632 Eigenvalues --- 0.01686 0.01851 0.01888 0.01925 0.02025 Eigenvalues --- 0.02099 0.02118 0.02142 0.02158 0.02195 Eigenvalues --- 0.02201 0.02271 0.02343 0.02346 0.02548 Eigenvalues --- 0.02669 0.02760 0.03041 0.03707 0.03835 Eigenvalues --- 0.04138 0.04240 0.04438 0.04751 0.04980 Eigenvalues --- 0.05068 0.05415 0.05547 0.05839 0.06045 Eigenvalues --- 0.06598 0.07184 0.08119 0.08473 0.09138 Eigenvalues --- 0.09723 0.11050 0.11960 0.12080 0.12625 Eigenvalues --- 0.13535 0.13765 0.14786 0.15040 0.15272 Eigenvalues --- 0.15502 0.15635 0.15812 0.15923 0.16238 Eigenvalues --- 0.16328 0.17499 0.18112 0.18392 0.18781 Eigenvalues --- 0.19266 0.19542 0.20685 0.20863 0.21695 Eigenvalues --- 0.21940 0.22472 0.22709 0.23116 0.23414 Eigenvalues --- 0.23773 0.24021 0.24492 0.24668 0.25346 Eigenvalues --- 0.25891 0.26663 0.27223 0.27534 0.28165 Eigenvalues --- 0.29250 0.30519 0.31323 0.31773 0.32484 Eigenvalues --- 0.33056 0.33651 0.34165 0.34330 0.34582 Eigenvalues --- 0.34742 0.34888 0.35112 0.35396 0.35445 Eigenvalues --- 0.35557 0.35661 0.35704 0.35975 0.36201 Eigenvalues --- 0.36304 0.36538 0.37487 0.38678 0.38942 Eigenvalues --- 0.39287 0.40702 0.41257 0.41918 0.42104 Eigenvalues --- 0.43536 0.44372 0.44717 0.45917 0.46703 Eigenvalues --- 0.47474 0.47948 0.48373 0.50397 0.50783 Eigenvalues --- 0.51765 0.52898 0.54150 0.57598 0.58823 Eigenvalues --- 0.59535 0.70423 1.27503 Eigenvalue 1 is 6.48D-09 Eigenvector: D35 D38 D33 D36 D89 1 -0.22946 -0.22823 -0.22808 -0.22685 0.20868 D34 D37 D91 D93 D13 1 -0.19344 -0.19222 0.17508 -0.16399 0.16294 Eigenvalue 2 is 8.34D-06 Eigenvector: D55 D54 D61 D58 D60 1 -0.28827 -0.26748 -0.26230 -0.24734 -0.24151 D56 D57 D62 D59 A85 1 -0.23119 -0.22655 -0.20522 -0.19026 0.18164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-4.24549267D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.73012 0.03723 0.01299 0.00000 0.21965 Iteration 1 RMS(Cart)= 0.00018924 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 3.27524 0.00000 0.00000 0.00004 0.00004 3.27528 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00002 -0.00002 2.54165 R5 2.65427 0.00000 0.00000 -0.00001 -0.00001 2.65425 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84123 R7 2.55562 0.00000 0.00000 0.00002 0.00002 2.55564 R8 2.54000 0.00000 0.00000 -0.00002 -0.00002 2.53999 R9 2.73585 0.00000 0.00000 -0.00002 -0.00002 2.73584 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49456 R11 2.56896 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49746 0.00000 0.00000 -0.00004 -0.00004 2.49742 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00002 0.00002 2.19187 R16 2.04251 0.00000 0.00000 0.00001 0.00001 2.04252 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 0.00003 0.00003 2.84688 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 -0.00002 -0.00002 2.06420 R28 2.06410 0.00000 0.00000 0.00002 0.00002 2.06412 R29 2.58136 0.00000 0.00000 -0.00002 -0.00002 2.58134 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04051 R31 2.78672 0.00000 0.00000 -0.00003 -0.00003 2.78669 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00001 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00001 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64507 0.00000 0.00000 0.00002 0.00002 2.64509 R38 2.04819 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 -0.00003 -0.00003 2.63593 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00002 0.00002 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61599 0.00000 0.00000 -0.00002 -0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86042 0.00000 0.00000 0.00006 0.00006 1.86047 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11320 A5 2.25531 0.00000 0.00000 0.00001 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78575 A8 1.95761 0.00000 0.00000 -0.00002 -0.00002 1.95759 A9 2.00886 0.00000 0.00000 -0.00002 -0.00002 2.00885 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00002 0.00002 2.15153 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95451 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 -0.00004 -0.00004 1.86042 A18 1.93142 0.00000 0.00000 0.00006 0.00006 1.93148 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89703 0.00000 0.00000 -0.00004 -0.00004 1.89699 A21 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3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13882 D105 -0.02203 0.00000 0.00000 -0.00005 -0.00005 -0.02208 D106 3.10883 0.00000 0.00000 -0.00001 -0.00001 3.10882 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13912 0.00000 0.00000 0.00005 0.00005 3.13917 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00006 0.00006 0.00216 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00006 -0.00006 -3.14045 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00006 0.00006 3.14033 D117 0.00070 0.00000 0.00000 0.00002 0.00002 0.00072 D118 3.14115 0.00000 0.00000 0.00007 0.00007 3.14123 D119 -3.14038 0.00000 0.00000 -0.00004 -0.00004 -3.14042 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00009 D121 3.13174 0.00000 0.00000 0.00002 0.00002 3.13175 D122 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00067 D123 -0.00874 0.00000 0.00000 -0.00004 -0.00004 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00008 -0.00008 -3.13986 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000780 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-1.480450D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992774 7.928607 6.678099 2 9 0 -2.006232 10.812525 2.835618 3 9 0 2.412960 9.468212 0.000756 4 8 0 1.072941 8.393396 4.472351 5 7 0 1.117065 11.170623 5.083869 6 7 0 2.152927 10.907505 5.912548 7 7 0 2.697743 12.553248 4.460726 8 7 0 -0.511510 7.358161 6.486503 9 7 0 3.790110 4.280487 11.977462 10 6 0 3.071600 11.761180 5.500420 11 6 0 1.462012 12.147114 4.227077 12 6 0 -0.104724 10.396436 5.145698 13 6 0 -0.064387 9.169175 4.194016 14 6 0 -1.365285 8.319891 4.372695 15 6 0 -1.374192 7.104744 3.434002 16 6 0 -1.499531 7.859725 5.800904 17 6 0 -2.209151 7.236168 8.041148 18 6 0 -0.890990 7.007099 7.765643 19 6 0 2.997909 4.742971 11.267623 20 6 0 0.109581 6.428502 8.681438 21 6 0 -0.108243 6.397981 10.064328 22 6 0 0.832985 5.842781 10.916228 23 6 0 2.017403 5.315015 10.389122 24 6 0 2.250917 5.347668 9.009973 25 6 0 1.300206 5.901694 8.167061 26 6 0 0.062960 9.652231 2.751879 27 6 0 1.188520 9.324931 1.997852 28 6 0 1.314047 9.798876 0.702209 29 6 0 0.353966 10.599495 0.106106 30 6 0 -0.774609 10.932134 0.846960 31 6 0 -0.898512 10.457629 2.141491 32 1 0 4.043272 11.818805 5.970289 33 1 0 0.791178 12.526790 3.469944 34 1 0 0.903434 7.945422 5.320830 35 1 0 -2.219732 8.957677 4.136426 36 1 0 -2.757617 7.022753 8.946457 37 1 0 -1.011207 6.825305 10.486186 38 1 0 0.658554 5.824643 11.985811 39 1 0 3.169384 4.938869 8.604590 40 1 0 1.474785 5.923248 7.097867 41 1 0 1.961607 8.704703 2.430968 42 1 0 0.486563 10.952751 -0.909216 43 1 0 -1.557793 11.555396 0.432371 44 1 0 -0.946394 11.045183 4.901570 45 1 0 -0.209449 10.061874 6.178104 46 1 0 -0.495150 6.482590 3.614970 47 1 0 -2.270904 6.503621 3.600566 48 1 0 -1.365608 7.427171 2.390424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904580 0.000000 3 F 8.728073 5.419676 0.000000 4 O 4.648805 4.244101 4.790203 0.000000 5 N 5.472021 3.864952 5.515033 2.844098 0.000000 6 N 5.994843 5.174468 6.090030 3.092132 1.352387 7 N 7.660681 5.272426 5.430459 4.465926 2.190549 8 N 2.553192 5.243642 7.420900 2.763875 4.376586 9 N 9.348772 12.642721 13.124425 8.979182 10.106471 10 C 7.269950 5.812528 5.994815 4.048893 2.083861 11 C 6.606696 3.968123 5.093389 3.781790 1.344104 12 C 4.096250 3.020816 5.802651 2.419186 1.447742 13 C 4.035484 2.883853 4.879560 1.404571 2.488667 14 C 2.848985 2.997773 5.891318 2.441369 3.846363 15 C 3.717893 3.808566 5.631668 2.954192 5.045770 16 C 1.733203 4.215293 7.178895 2.944056 4.280510 17 C 1.717975 6.318944 9.539069 4.984738 5.940467 18 C 2.539572 6.326941 8.790145 4.077330 5.344075 19 C 8.191477 11.531679 12.231614 7.950272 9.115432 20 C 3.986012 7.607229 9.481542 4.743973 6.036989 21 C 4.704241 8.680139 10.819347 6.053683 7.006031 22 C 6.078555 9.902311 11.609806 6.934462 7.904620 23 C 6.760505 10.171907 11.194806 6.736217 7.952639 24 C 6.292470 9.279582 9.908134 5.590536 7.113840 25 C 4.975446 7.966999 8.980357 4.462186 6.107473 26 C 5.265320 2.373784 3.622851 2.358973 2.975706 27 C 6.429437 3.622324 2.346950 2.646557 3.596552 28 C 7.599860 4.074699 1.344986 4.030816 4.595589 29 C 7.843813 3.614714 2.351671 4.944481 5.068198 30 C 6.924132 2.342213 3.608286 4.796050 4.646149 31 C 5.600240 1.354550 4.065409 3.685186 3.637100 32 H 8.070971 6.887325 6.619556 4.774946 3.125470 33 H 6.764158 3.341642 4.901055 4.262530 2.133107 34 H 4.125882 4.781497 5.735917 0.974335 3.240943 35 H 2.848979 2.275553 6.231071 3.357522 4.114486 36 H 2.453837 7.229751 10.617943 6.047269 6.865681 37 H 4.432314 8.684422 11.342580 6.555059 7.252335 38 H 6.777217 10.756676 12.648916 7.951244 8.742228 39 H 7.114921 9.724602 9.752594 5.779639 7.445955 40 H 4.914952 7.361337 7.988488 3.627181 5.631972 41 H 6.571631 4.511142 2.587005 2.248085 3.719126 42 H 8.877983 4.500831 2.596712 5.987938 6.030097 43 H 7.363551 2.555103 4.506607 5.765453 5.379531 44 H 4.129984 2.333568 6.147363 3.360642 2.075291 45 H 3.542277 3.868348 6.737143 2.708862 2.046048 46 H 4.208545 4.651784 5.516665 2.616332 5.170547 47 H 3.467405 4.384273 6.609539 3.938598 5.954782 48 H 4.613379 3.474079 4.914666 3.348811 5.237533 6 7 8 9 10 6 N 0.000000 7 N 2.261213 0.000000 8 N 4.475097 6.433662 0.000000 9 N 9.131315 11.230902 7.624083 0.000000 10 C 1.320065 1.359450 5.761737 9.921144 0.000000 11 C 2.203363 1.321578 5.651006 11.285934 2.088329 12 C 2.438491 3.602062 3.345796 9.962307 3.475253 13 C 3.300247 4.376352 2.955535 9.966867 4.273125 14 C 4.630843 5.868327 2.474276 10.036302 5.727144 15 C 5.748456 6.879027 3.182169 10.374832 6.761475 16 C 4.758348 6.437573 1.302995 8.884881 6.017215 17 C 6.085834 8.072693 2.305166 7.760267 7.403875 18 C 5.283234 7.386559 1.379656 6.861962 6.590496 19 C 8.209281 10.364573 6.481848 1.159890 9.084125 20 C 5.648317 7.875628 2.463283 5.387396 6.879672 21 C 6.533450 8.784147 3.726312 4.831254 7.726873 22 C 7.240890 9.496378 4.870987 3.508784 8.328855 23 C 7.164777 9.380873 5.079399 2.595295 8.158664 24 C 6.365173 8.533211 4.247468 3.509128 7.356876 25 C 5.555907 7.741654 2.868430 4.831882 6.677005 26 C 3.991679 4.275294 4.420428 11.307460 4.588470 27 C 4.331220 4.331920 5.187126 11.480736 4.663612 28 C 5.392625 4.860826 6.538180 12.795109 5.473797 29 C 6.086534 5.317251 7.208658 13.880418 6.150907 30 C 5.850748 5.267309 6.681836 13.746604 6.093876 31 C 4.871811 4.764821 5.351224 12.525437 5.361290 32 H 2.099334 2.151426 6.396081 9.642430 1.080854 33 H 3.231526 2.148800 6.124651 12.221824 3.147906 34 H 3.268837 5.019102 1.925029 8.128677 4.392403 35 H 5.106524 6.100399 3.316525 10.930515 6.141522 36 H 6.957683 8.970459 3.347965 7.718791 8.264844 37 H 6.898860 9.103396 4.065846 5.634948 8.117268 38 H 8.059352 10.298511 5.827789 3.491579 9.117322 39 H 6.626076 8.681753 4.887561 3.492138 7.495957 40 H 5.167947 7.239272 2.525492 5.645337 6.259642 41 H 4.124359 4.412835 4.937291 10.679544 4.471652 42 H 7.022484 6.023884 8.283350 14.882842 6.958405 43 H 6.649929 5.944152 7.440699 14.656517 6.867222 44 H 3.262947 3.968418 4.036739 10.874917 4.124991 45 H 2.523179 4.196200 2.737959 9.113367 3.756617 46 H 5.645445 6.911061 3.002098 9.651113 6.643804 47 H 6.656555 7.875615 3.486307 10.575944 7.732639 48 H 6.074387 6.861024 4.184747 11.331123 6.938626 11 12 13 14 15 11 C 0.000000 12 C 2.522578 0.000000 13 C 3.346507 1.553543 0.000000 14 C 4.760509 2.549233 1.563823 0.000000 15 C 5.839393 3.921312 2.560289 1.535514 0.000000 16 C 5.443287 2.968111 2.521187 1.506505 2.487555 17 C 7.220940 4.774886 4.810089 3.917157 4.684039 18 C 6.669170 4.355449 4.256098 3.668853 4.359603 19 C 10.331970 8.891905 8.888468 8.909089 9.276792 20 C 7.373800 5.319012 5.261037 4.931313 5.494950 21 C 8.342166 6.338815 6.491687 6.137474 6.786999 22 C 9.213307 7.410404 7.553695 7.333914 7.902397 23 C 9.217203 7.603800 7.587341 7.527899 7.942276 24 C 8.350504 6.780245 6.569474 6.589034 6.878967 25 C 7.386131 5.595102 5.321995 5.229697 5.567906 26 C 3.218384 2.512434 1.526210 2.538120 3.003396 27 C 3.606793 3.567848 2.533214 3.629312 3.682289 28 C 4.238019 4.702614 3.806483 4.778983 4.684833 29 C 4.539305 5.064495 4.351073 5.133828 5.125885 30 C 4.231293 4.383476 3.849054 4.427585 4.658454 31 C 3.574367 3.107909 2.562955 3.125071 3.624733 32 H 3.132008 4.461945 5.200822 6.636806 7.616037 33 H 1.080474 2.854680 3.539753 4.812825 5.838553 34 H 4.377501 2.656035 1.924567 2.487222 3.074807 35 H 4.871957 2.749894 2.166462 1.092096 2.154460 36 H 8.144747 5.732831 5.869098 4.953833 5.683991 37 H 8.579913 6.488105 6.780974 6.303486 7.067047 38 H 10.040774 8.262629 8.510030 8.263276 8.882801 39 H 8.604449 7.243532 6.914183 7.064239 7.215960 40 H 6.854058 5.129837 4.619247 4.608304 4.789208 41 H 3.914817 3.808076 2.725569 3.871252 3.833210 42 H 5.362789 6.109099 5.433936 6.185457 6.093694 43 H 4.885606 5.066562 4.698328 5.102127 5.371387 44 H 2.733060 1.090357 2.190428 2.807560 4.226561 45 H 3.308853 1.090303 2.180496 2.762239 4.198969 46 H 6.024283 4.220634 2.781832 2.169552 1.092035 47 H 6.795306 4.715270 3.510851 2.171443 1.092330 48 H 5.800569 4.242393 2.825013 2.174016 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431271 0.000000 18 C 2.226543 1.365988 0.000000 19 C 7.734736 6.613596 5.702077 0.000000 20 C 3.596542 2.537482 1.474652 4.227506 0.000000 21 C 4.716902 3.034737 2.503531 3.719564 1.400273 22 C 5.972875 4.411599 3.775435 2.453560 2.420882 23 C 6.316338 5.202650 4.266678 1.435406 2.792100 24 C 5.538449 4.939358 3.764791 2.453700 2.421045 25 C 4.155853 3.756629 2.486845 3.719990 1.399892 26 C 3.866653 6.243093 5.748441 10.258297 6.749390 27 C 4.882177 7.240755 6.554703 10.497472 7.363677 28 C 6.137850 8.534660 7.908749 11.833239 8.745184 29 C 6.585781 8.991464 8.551241 12.879005 9.539036 30 C 5.874246 8.214281 7.955351 12.693614 9.079842 31 C 4.527872 6.848470 6.598280 11.451013 7.747323 32 H 6.813638 8.023827 7.121990 8.900672 7.202751 33 H 5.697562 7.608453 7.193727 11.236606 8.050675 34 H 2.451949 4.194205 3.174511 7.071553 3.771596 35 H 2.120065 4.267384 4.329149 9.789868 5.699084 36 H 3.489672 1.079790 2.208815 6.611453 2.940101 37 H 4.822899 2.753559 2.729259 4.584732 2.161188 38 H 6.859444 5.077056 4.648559 2.675517 3.403660 39 H 6.179873 5.875686 4.633363 2.675729 3.404013 40 H 3.778705 4.023049 2.686550 4.593455 2.150990 41 H 4.904073 7.143244 6.283147 9.739390 6.905032 42 H 7.650953 10.059269 9.629071 13.897613 10.610918 43 H 6.517862 8.773454 8.654971 13.585516 9.854557 44 H 3.355876 5.095106 4.950970 9.787851 6.059392 45 H 2.579933 3.931204 3.509478 8.030012 4.423783 46 H 2.771928 4.805906 4.202367 8.590160 5.102717 47 H 2.697317 4.501023 4.416506 9.468054 5.611383 48 H 3.440409 5.716532 5.412459 10.249385 6.538378 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399722 0.000000 24 C 2.789347 2.426824 1.399160 0.000000 25 C 2.414467 2.789209 2.407514 1.386108 0.000000 26 C 8.005708 9.042203 8.997709 7.904439 6.702350 27 C 8.678518 9.580668 9.337018 8.131245 7.056215 28 C 10.061722 10.963953 10.697476 9.471531 8.420940 29 C 10.818157 11.820089 11.680461 10.509945 9.377830 30 C 10.293806 11.396316 11.419291 10.342864 9.121078 31 C 8.937372 10.064338 10.147535 9.121768 7.867553 32 H 7.961254 8.395303 8.119699 7.370741 6.882036 33 H 9.047495 10.006242 10.069179 9.184909 8.137194 34 H 5.091055 5.977837 5.817865 4.708907 3.526370 35 H 6.793413 8.061475 8.385614 7.534609 6.162387 36 H 2.942645 4.262013 5.272426 5.281606 4.281374 37 H 1.084396 2.133386 3.385687 3.873509 3.402063 38 H 2.146810 1.083865 2.157685 3.408627 3.873049 39 H 3.873329 3.408736 2.157105 1.083989 2.147624 40 H 3.395767 3.872758 3.390685 2.142387 1.083567 41 H 8.238533 9.025742 8.650163 7.391663 6.418495 42 H 11.896150 12.886928 12.719276 11.529103 10.418925 43 H 11.021557 12.176249 12.282560 11.252440 9.997896 44 H 6.996646 8.149067 8.469484 7.717736 6.493545 45 H 5.342013 6.429404 6.724896 6.024668 4.852021 46 H 6.461507 7.448601 7.318832 6.159139 4.927705 47 H 6.816779 7.974318 8.117072 7.144563 5.828209 48 H 7.844043 8.946141 8.937849 7.824450 6.542414 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405799 1.385305 0.000000 29 C 2.825262 2.428928 1.384949 0.000000 30 C 2.443029 2.785952 2.380696 1.390394 0.000000 31 C 1.394872 2.378938 2.720461 2.394081 1.384311 32 H 5.558334 5.490835 6.267491 7.034652 7.088487 33 H 3.051066 3.546384 3.921130 3.901413 3.445962 34 H 3.196733 3.609225 4.993551 5.877020 5.634872 35 H 2.758633 4.040366 4.998905 5.055983 4.099688 36 H 7.296753 8.315957 9.604839 10.031293 9.209638 37 H 8.304508 9.118046 10.486903 11.128983 10.480300 38 H 10.013524 10.596802 11.980979 12.807005 12.337521 39 H 8.131413 8.173760 9.460950 10.592143 10.566699 40 H 5.897981 6.137064 7.480025 8.485767 8.320009 41 H 2.146079 1.081636 2.145962 3.402900 3.867481 42 H 3.908249 3.404935 2.147755 1.083167 2.162206 43 H 3.410131 3.868842 3.377224 2.162179 1.083382 44 H 2.753230 3.993583 4.929250 4.988591 4.059821 45 H 3.461362 4.468994 5.689958 6.121734 5.431192 46 H 3.332122 3.678141 4.770232 5.475584 5.247706 47 H 4.010104 4.743005 5.666660 5.989772 5.425215 48 H 2.668773 3.206116 3.956716 4.270677 3.875090 31 32 33 34 35 31 C 0.000000 32 H 6.397946 0.000000 33 H 2.983498 4.162822 0.000000 34 H 4.434680 5.028267 4.942399 0.000000 35 H 2.824047 7.125610 4.716814 3.490221 0.000000 36 H 7.846158 8.838087 8.537012 5.234481 5.212452 37 H 9.101671 8.418796 9.218632 5.621514 6.806394 38 H 10.990889 9.141816 10.837729 6.998546 8.928230 39 H 9.422110 7.418675 9.465570 4.995696 8.072044 40 H 7.124522 6.528871 7.565443 2.751998 5.623820 41 H 3.367021 5.153421 4.130100 3.169786 4.522851 42 H 3.386797 7.792805 4.663414 6.930461 6.063238 43 H 2.135611 7.880980 3.960823 6.556415 4.572344 44 H 2.822329 5.161145 2.695157 3.634028 2.562130 45 H 4.114082 4.606042 3.796208 2.540235 3.070658 46 H 4.258495 7.390533 6.181264 2.646861 3.061398 47 H 4.432441 8.586942 6.758104 3.887740 2.512400 48 H 3.076333 7.833126 5.641206 3.742248 2.473964 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726877 2.457295 0.000000 39 H 6.291963 4.957458 4.303663 0.000000 40 H 4.747570 4.298205 4.956607 2.472020 0.000000 41 H 8.218980 8.789556 10.064180 7.331701 5.454671 42 H 11.095219 12.212056 13.878357 11.570515 9.507148 43 H 9.719779 11.124375 13.085706 11.528652 9.238315 44 H 5.985114 6.999965 8.945187 8.242515 6.076187 45 H 4.836652 5.447731 7.241341 6.599207 4.561890 46 H 5.816811 6.899086 8.475548 6.380298 4.040307 47 H 5.393046 7.007288 8.908147 7.555491 5.157338 48 H 6.714374 8.125836 9.936639 8.085399 5.699969 41 42 43 44 45 41 H 0.000000 42 H 4.287926 0.000000 43 H 4.950456 2.518417 0.000000 44 H 4.476404 5.985577 4.539589 0.000000 45 H 4.538328 7.176921 6.087864 1.771870 0.000000 46 H 3.517855 6.435399 6.082064 4.761954 4.411639 47 H 4.911911 6.909161 6.005532 4.906395 4.853294 48 H 3.564280 5.171835 4.573089 4.423980 4.756563 46 47 48 46 H 0.000000 47 H 1.775936 0.000000 48 H 1.774667 1.771143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729684 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4647117420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4222550412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000170 0.000061 -0.000050 Rot= 1.000000 -0.000002 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3651 3559. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009966 -0.000002407 -0.000001269 2 9 0.000001218 0.000004410 0.000001421 3 9 0.000004091 0.000000354 -0.000002963 4 8 0.000010830 -0.000002751 -0.000009056 5 7 0.000007738 -0.000010344 0.000006464 6 7 -0.000004208 0.000002679 -0.000002611 7 7 0.000027724 0.000007012 0.000009095 8 7 -0.000012536 -0.000001984 -0.000005503 9 7 -0.000015596 0.000009167 -0.000014964 10 6 -0.000003779 0.000003130 -0.000006215 11 6 -0.000010861 -0.000003970 -0.000008302 12 6 -0.000008783 0.000003599 0.000008384 13 6 0.000001477 -0.000002225 0.000004745 14 6 -0.000001391 0.000008109 0.000007236 15 6 0.000001102 0.000006993 -0.000002821 16 6 -0.000005748 0.000008711 -0.000003890 17 6 -0.000008622 0.000001545 0.000001745 18 6 0.000008102 0.000003766 -0.000001850 19 6 0.000012211 -0.000021624 0.000013350 20 6 0.000005824 -0.000004273 0.000005217 21 6 -0.000000525 -0.000002505 0.000000447 22 6 0.000007327 -0.000003128 -0.000001835 23 6 -0.000000130 0.000007047 0.000010867 24 6 0.000002769 0.000000065 -0.000003111 25 6 -0.000005304 -0.000000777 -0.000002367 26 6 0.000009718 -0.000001880 0.000000548 27 6 0.000003297 0.000000823 -0.000003178 28 6 -0.000018776 0.000002230 0.000007024 29 6 0.000006299 -0.000005494 -0.000002272 30 6 0.000002024 0.000002138 -0.000007893 31 6 -0.000014317 0.000004824 0.000004445 32 1 0.000001192 -0.000003909 -0.000005341 33 1 0.000001332 0.000000225 0.000000010 34 1 -0.000003693 0.000001015 0.000002512 35 1 0.000001037 -0.000000191 0.000000887 36 1 0.000001381 0.000002852 -0.000003405 37 1 0.000005227 -0.000001924 -0.000002241 38 1 0.000003206 -0.000001223 -0.000005345 39 1 -0.000006228 -0.000001063 0.000000755 40 1 -0.000002399 -0.000000098 -0.000002006 41 1 -0.000002122 -0.000001369 0.000000381 42 1 -0.000002209 0.000001033 0.000004759 43 1 0.000001757 0.000003737 0.000001201 44 1 0.000002790 -0.000002103 -0.000004251 45 1 -0.000001815 -0.000004325 0.000002837 46 1 -0.000000399 -0.000005664 0.000001704 47 1 -0.000005879 -0.000001755 -0.000000770 48 1 -0.000004313 0.000001522 0.000007427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027724 RMS 0.000006311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023439 RMS 0.000003844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 DE= 9.46D-09 DEPred=-1.48D-10 R=-6.39D+01 Trust test=-6.39D+01 RLast= 1.08D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00001 0.00061 0.00108 0.00195 Eigenvalues --- 0.00407 0.00491 0.00548 0.00688 0.00878 Eigenvalues --- 0.01021 0.01298 0.01479 0.01605 0.01663 Eigenvalues --- 0.01772 0.01906 0.01936 0.02000 0.02094 Eigenvalues --- 0.02121 0.02123 0.02170 0.02192 0.02197 Eigenvalues --- 0.02265 0.02312 0.02338 0.02504 0.02558 Eigenvalues --- 0.02694 0.02973 0.03250 0.03374 0.03849 Eigenvalues --- 0.04247 0.04420 0.04590 0.04846 0.04948 Eigenvalues --- 0.05186 0.05442 0.05611 0.05678 0.06416 Eigenvalues --- 0.06767 0.07230 0.08081 0.08464 0.09285 Eigenvalues --- 0.09579 0.11422 0.12180 0.12427 0.12740 Eigenvalues --- 0.13466 0.14326 0.14775 0.14935 0.15343 Eigenvalues --- 0.15580 0.15769 0.15854 0.16010 0.16303 Eigenvalues --- 0.16642 0.17791 0.18068 0.18772 0.18792 Eigenvalues --- 0.19453 0.20373 0.20619 0.21364 0.21762 Eigenvalues --- 0.22303 0.22501 0.22664 0.22976 0.23320 Eigenvalues --- 0.23982 0.24147 0.24622 0.24851 0.25695 Eigenvalues --- 0.25869 0.26619 0.26975 0.27213 0.28723 Eigenvalues --- 0.28792 0.30337 0.31842 0.32108 0.33175 Eigenvalues --- 0.33325 0.33801 0.34225 0.34446 0.34571 Eigenvalues --- 0.34929 0.35150 0.35178 0.35327 0.35415 Eigenvalues --- 0.35594 0.35640 0.35681 0.35900 0.36200 Eigenvalues --- 0.36345 0.36966 0.38059 0.38437 0.39169 Eigenvalues --- 0.40206 0.40335 0.41341 0.42051 0.42918 Eigenvalues --- 0.42987 0.43912 0.44629 0.45577 0.46617 Eigenvalues --- 0.47292 0.47984 0.48338 0.48494 0.50064 Eigenvalues --- 0.51439 0.52446 0.53293 0.53926 0.58799 Eigenvalues --- 0.61134 0.61606 1.28443 Eigenvalue 1 is 2.00D-08 Eigenvector: D76 D75 D63 D65 D67 1 -0.29996 -0.25984 0.25025 0.22885 0.22750 D74 D36 D73 D38 D64 1 -0.21440 -0.17589 -0.17428 -0.17320 0.16524 Eigenvalue 2 is 1.38D-05 Eigenvector: D74 D73 D76 D75 D13 1 -0.30761 -0.30594 -0.30338 -0.30171 -0.22048 D17 A84 D19 D33 D35 1 0.18076 -0.15702 0.15345 0.14809 0.14485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-6.67590191D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00961 0.87681 0.12288 -0.00930 0.00000 Iteration 1 RMS(Cart)= 0.00014356 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 3.27528 -0.00001 -0.00004 -0.00001 -0.00005 3.27523 R2 3.24650 0.00000 -0.00001 -0.00001 -0.00002 3.24648 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54165 0.00001 0.00002 0.00000 0.00002 2.54167 R5 2.65425 0.00001 0.00001 0.00000 0.00001 2.65427 R6 1.84123 0.00000 0.00001 0.00001 0.00002 1.84125 R7 2.55564 -0.00001 -0.00002 -0.00001 -0.00003 2.55561 R8 2.53999 0.00001 0.00002 0.00000 0.00002 2.54000 R9 2.73584 0.00001 0.00002 0.00001 0.00003 2.73587 R10 2.49456 0.00000 0.00001 -0.00001 0.00000 2.49456 R11 2.56899 -0.00001 -0.00002 0.00000 -0.00002 2.56896 R12 2.49742 0.00002 0.00004 0.00000 0.00005 2.49747 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 -0.00001 2.60717 R15 2.19187 -0.00002 -0.00002 0.00001 -0.00001 2.19186 R16 2.04252 0.00000 -0.00001 0.00000 -0.00001 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93577 0.00000 0.00001 0.00000 0.00000 2.93578 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00001 -0.00001 0.00000 2.88412 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90171 R24 2.84688 -0.00001 -0.00003 -0.00002 -0.00005 2.84683 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06365 0.00001 0.00001 -0.00001 0.00001 2.06365 R27 2.06420 0.00000 0.00002 0.00000 0.00002 2.06422 R28 2.06412 -0.00001 -0.00002 0.00000 -0.00002 2.06411 R29 2.58134 0.00001 0.00002 0.00000 0.00002 2.58136 R30 2.04051 0.00000 -0.00001 0.00000 -0.00001 2.04050 R31 2.78669 0.00001 0.00003 0.00001 0.00003 2.78672 R32 2.71252 0.00000 0.00000 -0.00002 -0.00001 2.71251 R33 2.64613 0.00000 0.00000 -0.00001 -0.00002 2.64611 R34 2.64541 0.00000 -0.00001 0.00000 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 -0.00001 -0.00001 0.00000 -0.00001 2.04920 R37 2.64509 -0.00001 -0.00002 -0.00002 -0.00004 2.64505 R38 2.04821 -0.00001 -0.00001 0.00000 -0.00002 2.04819 R39 2.64403 0.00001 0.00001 -0.00001 0.00001 2.64404 R40 2.61937 0.00001 0.00001 0.00000 0.00001 2.61938 R41 2.04844 -0.00001 -0.00001 -0.00001 -0.00002 2.04842 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63593 0.00001 0.00003 0.00000 0.00003 2.63596 R45 2.61785 -0.00001 -0.00001 -0.00001 -0.00002 2.61782 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 -0.00001 -0.00002 0.00000 -0.00002 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61597 0.00001 0.00002 0.00001 0.00003 2.61600 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86047 -0.00001 -0.00005 0.00003 -0.00003 1.86044 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11320 0.00000 0.00001 0.00000 0.00001 2.11321 A5 2.25532 0.00000 -0.00001 0.00001 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78575 -0.00001 -0.00001 -0.00001 -0.00002 1.78573 A8 1.95759 0.00001 0.00002 0.00000 0.00001 1.95760 A9 2.00885 0.00001 0.00002 0.00000 0.00002 2.00886 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15153 0.00000 -0.00001 -0.00001 -0.00003 2.15150 A12 1.92893 0.00000 -0.00001 0.00001 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95451 0.00000 -0.00003 0.00000 -0.00003 1.95448 A16 1.90045 0.00000 0.00000 0.00001 0.00001 1.90046 A17 1.86042 0.00001 0.00004 -0.00001 0.00003 1.86045 A18 1.93148 0.00000 -0.00006 0.00001 -0.00005 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89699 0.00000 0.00004 0.00000 0.00004 1.89702 A21 1.91341 0.00000 0.00003 -0.00001 0.00003 1.91344 A22 1.92943 0.00000 0.00003 0.00000 0.00003 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91498 -0.00001 -0.00004 0.00000 -0.00004 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92758 0.00000 -0.00001 0.00001 -0.00001 1.92757 A27 1.94416 0.00000 0.00003 0.00000 0.00003 1.94420 A28 1.92659 0.00000 0.00002 0.00000 0.00001 1.92660 A29 1.88490 0.00000 -0.00001 -0.00001 -0.00002 1.88489 A30 1.91485 0.00000 -0.00004 0.00002 -0.00002 1.91483 A31 1.90219 0.00000 -0.00002 0.00000 -0.00002 1.90217 A32 1.88995 0.00000 0.00002 -0.00001 0.00001 1.88996 A33 1.92291 0.00000 0.00004 0.00001 0.00005 1.92296 A34 1.92521 0.00000 0.00000 0.00001 0.00001 1.92522 A35 1.92881 0.00000 -0.00002 -0.00001 -0.00003 1.92879 A36 1.89865 0.00000 -0.00003 0.00000 -0.00003 1.89862 A37 1.89671 0.00000 0.00003 0.00000 0.00003 1.89673 A38 1.89081 0.00000 -0.00002 -0.00001 -0.00003 1.89078 A39 1.98481 0.00000 -0.00001 0.00000 0.00000 1.98480 A40 2.14652 0.00000 0.00003 -0.00002 0.00001 2.14653 A41 2.15177 0.00000 -0.00002 0.00001 -0.00001 2.15176 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10968 0.00000 -0.00002 0.00001 0.00000 2.10967 A44 2.24735 0.00000 0.00002 -0.00001 0.00000 2.24735 A45 1.99297 -0.00001 -0.00002 0.00000 -0.00003 1.99295 A46 2.08173 0.00001 0.00003 0.00001 0.00004 2.08177 A47 2.20844 0.00000 -0.00001 -0.00001 -0.00002 2.20842 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 A51 2.10628 0.00000 0.00001 0.00000 0.00001 2.10629 A52 2.10034 0.00000 -0.00001 -0.00001 -0.00001 2.10033 A53 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 A54 2.08789 0.00000 0.00001 0.00000 0.00001 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09611 0.00000 -0.00001 0.00000 -0.00001 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00002 2.09185 A58 2.09274 0.00001 0.00004 0.00000 0.00003 2.09277 A59 2.09858 -0.00001 -0.00002 0.00000 -0.00002 2.09856 A60 2.08780 0.00000 0.00002 0.00000 0.00001 2.08781 A61 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09957 0.00000 -0.00001 0.00000 -0.00001 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08531 0.00000 -0.00001 -0.00001 -0.00001 2.08530 A65 2.09150 0.00000 0.00001 0.00001 0.00002 2.09152 A66 2.09932 -0.00001 -0.00002 -0.00001 -0.00003 2.09929 A67 2.13972 0.00001 0.00002 0.00001 0.00002 2.13974 A68 2.04373 0.00000 0.00001 0.00000 0.00001 2.04374 A69 2.09303 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08889 0.00000 -0.00001 0.00000 0.00000 2.08889 A71 2.10125 0.00000 0.00002 -0.00001 0.00001 2.10126 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06882 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13829 0.00001 0.00002 0.00000 0.00002 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10264 0.00000 0.00001 0.00000 0.00002 2.10266 A77 2.11859 0.00000 -0.00001 0.00000 -0.00002 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11824 0.00000 -0.00001 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08372 0.00000 0.00001 0.00001 0.00002 2.08374 A82 2.05172 0.00000 0.00001 0.00000 0.00000 2.05172 A83 2.14770 -0.00001 -0.00002 0.00000 -0.00002 2.14768 A84 3.14161 0.00000 -0.00004 -0.00007 -0.00011 3.14150 A85 3.14188 -0.00001 -0.00006 -0.00004 -0.00010 3.14177 D1 0.00024 0.00000 0.00004 -0.00002 0.00003 0.00027 D2 3.12762 0.00000 -0.00005 0.00002 -0.00003 3.12759 D3 0.00806 0.00000 -0.00001 0.00001 0.00001 0.00807 D4 -3.11314 0.00000 -0.00003 -0.00001 -0.00004 -3.11318 D5 1.26618 0.00000 -0.00009 0.00000 -0.00009 1.26609 D6 -0.84714 0.00000 -0.00008 0.00000 -0.00008 -0.84721 D7 -2.94826 0.00000 -0.00008 0.00000 -0.00008 -2.94834 D8 0.00504 0.00000 -0.00001 -0.00002 -0.00003 0.00501 D9 3.08677 0.00000 0.00000 0.00001 0.00001 3.08678 D10 -0.00600 0.00000 0.00000 0.00002 0.00002 -0.00598 D11 -3.13996 0.00000 0.00001 -0.00003 -0.00002 -3.13998 D12 -3.08141 0.00000 -0.00002 -0.00001 -0.00003 -3.08144 D13 0.06782 0.00000 0.00000 -0.00006 -0.00007 0.06775 D14 -1.58154 0.00000 -0.00007 0.00005 -0.00002 -1.58156 D15 2.55997 0.00000 0.00001 0.00004 0.00005 2.56002 D16 0.51641 0.00000 -0.00006 0.00004 -0.00001 0.51639 D17 1.48724 0.00000 -0.00006 0.00008 0.00003 1.48727 D18 -0.65444 0.00000 0.00003 0.00007 0.00010 -0.65433 D19 -2.69799 0.00000 -0.00004 0.00007 0.00003 -2.69796 D20 -0.00263 0.00000 0.00002 0.00001 0.00003 -0.00260 D21 3.13191 0.00000 0.00008 0.00000 0.00008 3.13199 D22 -0.00080 0.00000 -0.00002 0.00000 -0.00002 -0.00082 D23 -3.13521 0.00000 -0.00008 0.00001 -0.00007 -3.13528 D24 0.00404 0.00000 0.00001 -0.00001 0.00000 0.00404 D25 3.13764 0.00000 0.00000 0.00004 0.00004 3.13768 D26 -0.00849 0.00000 -0.00007 0.00001 -0.00006 -0.00854 D27 -3.13581 0.00000 0.00002 -0.00002 0.00000 -3.13582 D28 0.01510 0.00000 0.00006 0.00000 0.00006 0.01517 D29 -3.13632 0.00000 0.00006 0.00001 0.00007 -3.13625 D30 0.95383 0.00000 -0.00006 0.00006 0.00000 0.95383 D31 3.07585 0.00000 -0.00003 0.00005 0.00003 3.07588 D32 -1.09097 0.00000 -0.00007 0.00006 -0.00001 -1.09097 D33 3.07779 0.00000 -0.00012 0.00007 -0.00004 3.07775 D34 -1.08338 0.00000 -0.00008 0.00007 -0.00001 -1.08339 D35 1.03300 0.00000 -0.00013 0.00008 -0.00005 1.03295 D36 -1.11028 0.00000 -0.00010 0.00008 -0.00003 -1.11031 D37 1.01173 0.00000 -0.00007 0.00007 0.00000 1.01174 D38 3.12811 0.00000 -0.00011 0.00008 -0.00003 3.12807 D39 -1.04277 0.00000 0.00002 -0.00001 0.00001 -1.04275 D40 1.08904 0.00000 0.00001 0.00001 0.00002 1.08906 D41 -3.13102 0.00000 0.00004 -0.00001 0.00003 -3.13100 D42 3.12804 0.00000 -0.00001 0.00000 -0.00002 3.12802 D43 -1.02334 0.00000 -0.00003 0.00002 -0.00001 -1.02335 D44 1.03978 0.00000 0.00000 0.00000 0.00000 1.03978 D45 1.02341 0.00000 0.00003 -0.00001 0.00002 1.02342 D46 -3.12797 0.00000 0.00001 0.00001 0.00002 -3.12794 D47 -1.06485 0.00000 0.00004 -0.00001 0.00003 -1.06482 D48 -0.02869 0.00000 0.00009 -0.00006 0.00003 -0.02866 D49 -3.13848 0.00000 0.00006 -0.00004 0.00002 -3.13846 D50 2.04348 0.00000 0.00013 -0.00007 0.00005 2.04353 D51 -1.06631 0.00000 0.00010 -0.00005 0.00005 -1.06626 D52 -2.13099 0.00000 0.00007 -0.00006 0.00000 -2.13099 D53 1.04241 0.00000 0.00004 -0.00004 0.00000 1.04240 D54 1.00697 0.00000 0.00027 0.00004 0.00030 1.00727 D55 3.10339 0.00000 0.00026 0.00005 0.00031 3.10370 D56 -1.08935 0.00000 0.00022 0.00004 0.00026 -1.08909 D57 -1.13161 0.00000 0.00025 0.00003 0.00028 -1.13133 D58 0.96481 0.00000 0.00024 0.00004 0.00028 0.96509 D59 3.05526 0.00000 0.00020 0.00003 0.00023 3.05550 D60 3.08495 0.00000 0.00026 0.00003 0.00029 3.08524 D61 -1.10182 0.00000 0.00026 0.00004 0.00029 -1.10153 D62 0.98863 0.00000 0.00021 0.00003 0.00024 0.98888 D63 2.36945 0.00000 0.00024 -0.00009 0.00015 2.36960 D64 -0.78771 0.00000 0.00014 -0.00005 0.00009 -0.78762 D65 -1.76476 0.00000 0.00026 -0.00008 0.00018 -1.76458 D66 1.36126 0.00000 0.00017 -0.00004 0.00013 1.36139 D67 0.30943 0.00000 0.00023 -0.00007 0.00016 0.30958 D68 -2.84773 0.00000 0.00013 -0.00003 0.00010 -2.84764 D69 -0.01462 0.00000 -0.00003 -0.00001 -0.00004 -0.01466 D70 3.13764 0.00000 -0.00002 -0.00002 -0.00004 3.13760 D71 3.10452 0.00000 -0.00001 0.00002 0.00001 3.10453 D72 -0.02640 0.00000 0.00000 0.00001 0.00001 -0.02640 D73 2.83193 0.00000 -0.00003 -0.00006 -0.00009 2.83183 D74 -0.30742 0.00000 -0.00002 -0.00007 -0.00009 -0.30751 D75 -0.32083 0.00000 -0.00004 -0.00005 -0.00009 -0.32092 D76 2.82301 0.00000 -0.00003 -0.00006 -0.00009 2.82292 D77 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D78 -0.02739 0.00000 0.00000 -0.00001 0.00000 -0.02739 D79 -0.01115 0.00000 0.00000 -0.00001 -0.00001 -0.01116 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00130 0.00000 -0.00001 0.00001 0.00001 -0.00130 D83 0.00747 0.00000 0.00001 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 0.00000 0.00001 0.00001 -3.14069 D85 0.00729 0.00000 -0.00001 0.00002 0.00001 0.00730 D86 3.13922 0.00000 0.00001 0.00002 0.00003 3.13924 D87 -3.11608 0.00000 -0.00001 0.00001 0.00000 -3.11608 D88 0.01585 0.00000 0.00001 0.00001 0.00002 0.01586 D89 3.13774 0.00000 0.00015 -0.00002 0.00013 3.13787 D90 0.00032 0.00000 0.00002 -0.00001 0.00001 0.00033 D91 0.00580 0.00000 0.00012 -0.00002 0.00011 0.00591 D92 -3.13162 0.00000 0.00000 -0.00001 -0.00001 -3.13163 D93 -3.14136 0.00000 -0.00014 0.00000 -0.00014 -3.14150 D94 0.00339 0.00000 -0.00009 0.00001 -0.00008 0.00331 D95 -0.00394 0.00000 -0.00002 0.00000 -0.00002 -0.00396 D96 3.14081 0.00000 0.00004 0.00001 0.00004 3.14085 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13501 D99 3.13842 0.00000 -0.00005 0.00000 -0.00005 3.13837 D100 0.00341 0.00000 -0.00004 -0.00001 -0.00005 0.00336 D101 -3.10970 0.00000 -0.00002 0.00003 0.00000 -3.10970 D102 0.02733 0.00000 -0.00002 0.00002 0.00000 0.02733 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02208 0.00000 0.00005 0.00000 0.00005 -0.02203 D106 3.10882 0.00000 0.00001 -0.00002 -0.00002 3.10880 D107 -3.13282 0.00000 0.00003 0.00002 0.00005 -3.13278 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13917 0.00000 -0.00005 0.00000 -0.00005 3.13912 D110 -0.00048 0.00000 0.00001 0.00000 0.00000 -0.00048 D111 0.00216 0.00000 -0.00006 0.00001 -0.00004 0.00212 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13747 D113 -3.14045 0.00000 0.00006 -0.00001 0.00005 -3.14041 D114 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14033 0.00000 -0.00006 0.00000 -0.00006 3.14027 D117 0.00072 0.00000 -0.00002 0.00001 0.00000 0.00072 D118 3.14123 0.00000 -0.00007 0.00001 -0.00006 3.14116 D119 -3.14042 0.00000 0.00004 0.00001 0.00005 -3.14037 D120 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 D121 3.13175 0.00000 -0.00002 -0.00003 -0.00005 3.13171 D122 0.00067 0.00000 0.00003 -0.00001 0.00002 0.00069 D123 -0.00878 0.00000 0.00004 -0.00003 0.00001 -0.00877 D124 -3.13986 0.00000 0.00008 0.00000 0.00008 -3.13979 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000638 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-9.409155D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992782 7.928373 6.677996 2 9 0 -2.006211 10.812695 2.835697 3 9 0 2.412895 9.468262 0.000740 4 8 0 1.072960 8.393317 4.472244 5 7 0 1.117108 11.170529 5.083877 6 7 0 2.152982 10.907403 5.912510 7 7 0 2.697786 12.553201 4.460740 8 7 0 -0.511495 7.358131 6.486433 9 7 0 3.789957 4.280654 11.977800 10 6 0 3.071649 11.761081 5.500376 11 6 0 1.462026 12.147065 4.227111 12 6 0 -0.104703 10.396348 5.145730 13 6 0 -0.064376 9.169125 4.193994 14 6 0 -1.365298 8.319882 4.372675 15 6 0 -1.374322 7.104758 3.433952 16 6 0 -1.499537 7.859672 5.800844 17 6 0 -2.209149 7.235940 8.041030 18 6 0 -0.890945 7.007006 7.765562 19 6 0 2.997870 4.743068 11.267798 20 6 0 0.109651 6.428493 8.681412 21 6 0 -0.108192 6.398045 10.064291 22 6 0 0.833035 5.842921 10.916249 23 6 0 2.017468 5.315166 10.389228 24 6 0 2.251014 5.347761 9.010079 25 6 0 1.300304 5.901701 8.167098 26 6 0 0.062924 9.652249 2.751877 27 6 0 1.188453 9.324922 1.997819 28 6 0 1.313973 9.798910 0.702207 29 6 0 0.353945 10.599600 0.106140 30 6 0 -0.774608 10.932273 0.847009 31 6 0 -0.898542 10.457719 2.141534 32 1 0 4.043356 11.818647 5.970170 33 1 0 0.791173 12.526748 3.469992 34 1 0 0.903488 7.945366 5.320753 35 1 0 -2.219714 8.957717 4.136438 36 1 0 -2.757620 7.022468 8.946316 37 1 0 -1.011178 6.825361 10.486094 38 1 0 0.658567 5.824820 11.985818 39 1 0 3.169478 4.938935 8.604745 40 1 0 1.474898 5.923206 7.097903 41 1 0 1.961515 8.704642 2.430903 42 1 0 0.486566 10.952938 -0.909144 43 1 0 -1.557725 11.555643 0.432454 44 1 0 -0.946371 11.045083 4.901579 45 1 0 -0.209428 10.061747 6.178127 46 1 0 -0.495482 6.482346 3.615038 47 1 0 -2.271221 6.503841 3.600320 48 1 0 -1.365506 7.427231 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904681 0.000000 3 F 8.728022 5.419685 0.000000 4 O 4.648847 4.244169 4.790124 0.000000 5 N 5.472110 3.864903 5.514985 2.844108 0.000000 6 N 5.994955 5.174421 6.089968 3.092159 1.352369 7 N 7.660798 5.272353 5.430434 4.465963 2.190576 8 N 2.553167 5.243669 7.420844 2.763885 4.376516 9 N 9.348760 12.642830 13.124692 8.979389 10.106467 10 C 7.270061 5.812453 5.994745 4.048907 2.083856 11 C 6.606778 3.968027 5.093364 3.781810 1.344112 12 C 4.096309 3.020816 5.802634 2.419216 1.447758 13 C 4.035504 2.883924 4.879523 1.404577 2.488657 14 C 2.848945 2.997864 5.891294 2.441395 3.846340 15 C 3.717738 3.808673 5.631706 2.954256 5.045788 16 C 1.733176 4.215348 7.178851 2.944095 4.280496 17 C 1.717966 6.319007 9.539016 4.984776 5.940516 18 C 2.539574 6.326978 8.790086 4.077343 5.344028 19 C 8.191481 11.531761 12.231772 7.950418 9.115394 20 C 3.986026 7.607265 9.481519 4.744006 6.036898 21 C 4.704228 8.680103 10.819297 6.053694 7.005890 22 C 6.078550 9.902287 11.609798 6.934499 7.904471 23 C 6.760525 10.171954 11.194876 6.736305 7.952526 24 C 6.292501 9.279680 9.908225 5.590632 7.113749 25 C 4.975481 7.967103 8.980402 4.462261 6.107402 26 C 5.265311 2.373812 3.622840 2.358972 2.975685 27 C 6.429396 3.622346 2.346941 2.646508 3.596541 28 C 7.599811 4.074698 1.344996 4.030753 4.595555 29 C 7.843808 3.614724 2.351661 4.944445 5.068159 30 C 6.924169 2.342226 3.608279 4.796055 4.646117 31 C 5.600261 1.354549 4.065420 3.685212 3.637076 32 H 8.071090 6.887243 6.619427 4.774926 3.125460 33 H 6.764220 3.341506 4.901024 4.262531 2.133117 34 H 4.125933 4.781572 5.735858 0.974345 3.240898 35 H 2.848983 2.275621 6.231029 3.357532 4.114433 36 H 2.453821 7.229806 10.617884 6.047304 6.865738 37 H 4.432268 8.684325 11.342481 6.555037 7.252175 38 H 6.777187 10.756610 12.648891 7.951270 8.742062 39 H 7.114953 9.724748 9.752750 5.779767 7.445905 40 H 4.914996 7.361496 7.988554 3.627270 5.631937 41 H 6.571565 4.511164 2.586996 2.248006 3.719126 42 H 8.877982 4.500827 2.596709 5.987893 6.030028 43 H 7.363645 2.555130 4.506590 5.765476 5.379477 44 H 4.130053 2.333481 6.147297 3.360639 2.075311 45 H 3.542346 3.868357 6.737130 2.708914 2.046088 46 H 4.208232 4.652053 5.517019 2.616605 5.170783 47 H 3.467280 4.384188 6.609517 3.938771 5.954804 48 H 4.613314 3.474214 4.914528 3.348659 5.237411 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.475060 6.433636 0.000000 9 N 9.131333 11.230942 7.624202 0.000000 10 C 1.320064 1.359437 5.761701 9.921179 0.000000 11 C 2.203350 1.321602 5.650947 11.285958 2.088318 12 C 2.438498 3.602106 3.345703 9.962292 3.475268 13 C 3.300241 4.376376 2.955485 9.966978 4.273117 14 C 4.630837 5.868338 2.474251 10.036430 5.727134 15 C 5.748499 6.879091 3.182187 10.375099 6.761518 16 C 4.758364 6.437594 1.302998 8.884981 6.017227 17 C 6.085921 8.072779 2.305153 7.760228 7.403963 18 C 5.283219 7.386550 1.379653 6.861981 6.590483 19 C 8.209262 10.364568 6.481948 1.159884 9.084113 20 C 5.648244 7.875568 2.463327 5.387396 6.879602 21 C 6.533339 8.784034 3.726323 4.831193 7.726764 22 C 7.240763 9.496249 4.871026 3.508697 8.328728 23 C 7.164669 9.380776 5.079485 2.595283 8.158554 24 C 6.365074 8.533139 4.247568 3.509192 7.356775 25 C 5.555833 7.741608 2.868525 4.831937 6.676931 26 C 3.991660 4.275305 4.420390 11.307628 4.588447 27 C 4.331208 4.331956 5.187075 11.480961 4.663604 28 C 5.392583 4.860825 6.538120 12.795337 5.473753 29 C 6.086477 5.317206 7.208623 13.880618 6.150832 30 C 5.850701 5.267255 6.681828 13.746774 6.093804 31 C 4.871783 4.764801 5.351205 12.525585 5.361249 32 H 2.099334 2.151397 6.396046 9.642467 1.080849 33 H 3.231516 2.148827 6.124579 12.221848 3.147900 34 H 3.268804 5.019091 1.925054 8.128842 4.392365 35 H 5.106484 6.100367 3.316499 10.930600 6.141474 36 H 6.957781 8.970555 3.347950 7.718691 8.264947 37 H 6.898743 9.103267 4.065811 5.634857 8.117155 38 H 8.059219 10.298365 5.827806 3.491435 9.117189 39 H 6.626010 8.681723 4.887670 3.492252 7.495890 40 H 5.167899 7.239262 2.525602 5.645428 6.259592 41 H 4.124367 4.412906 4.937226 10.679799 4.471676 42 H 7.022392 6.023786 8.283316 14.883047 6.958283 43 H 6.649855 5.944037 7.440723 14.656676 6.867105 44 H 3.262963 3.968456 4.036644 10.874888 4.125009 45 H 2.523226 4.196267 2.737852 9.113304 3.756668 46 H 5.645695 6.911400 3.002027 9.651333 6.644093 47 H 6.656663 7.875666 3.486559 10.576512 7.732726 48 H 6.074259 6.860920 4.184687 11.331284 6.938484 11 12 13 14 15 11 C 0.000000 12 C 2.522599 0.000000 13 C 3.346510 1.553546 0.000000 14 C 4.760491 2.549200 1.563821 0.000000 15 C 5.839421 3.921311 2.560319 1.535517 0.000000 16 C 5.443274 2.968074 2.521174 1.506479 2.487519 17 C 7.220987 4.774897 4.810087 3.917122 4.683942 18 C 6.669131 4.355380 4.256063 3.668833 4.359594 19 C 10.331953 8.891864 8.888534 8.909184 9.277003 20 C 7.373722 5.318916 5.261014 4.931333 5.495030 21 C 8.342031 6.338666 6.491625 6.137448 6.787041 22 C 9.213166 7.410259 7.553654 7.333919 7.902495 23 C 9.217106 7.603702 7.587357 7.527970 7.942464 24 C 8.350438 6.780179 6.569515 6.589137 6.879193 25 C 7.386082 5.595048 5.322026 5.229787 5.568092 26 C 3.218370 2.512432 1.526210 2.538111 3.003434 27 C 3.606809 3.567849 2.533187 3.629282 3.682313 28 C 4.238007 4.702603 3.806450 4.778950 4.684851 29 C 4.539261 5.064497 4.351069 5.133832 5.125930 30 C 4.231234 4.383490 3.849082 4.427620 4.658519 31 C 3.574325 3.107915 2.562986 3.125092 3.624784 32 H 3.131993 4.461954 5.200792 6.636782 7.616062 33 H 1.080478 2.854697 3.539743 4.812787 5.838549 34 H 4.377475 2.656011 1.924561 2.487269 3.074909 35 H 4.871896 2.749837 2.166446 1.092094 2.154445 36 H 8.144802 5.732843 5.869093 4.953790 5.683875 37 H 8.579752 6.487923 6.780869 6.303403 7.067011 38 H 10.040610 8.262461 8.509967 8.263251 8.882865 39 H 8.604429 7.243508 6.914264 7.064376 7.216233 40 H 6.854052 5.129827 4.619312 4.608431 4.789432 41 H 3.914860 3.808072 2.725523 3.871202 3.833217 42 H 5.362703 6.109083 5.433926 6.185467 6.093757 43 H 4.885498 5.066577 4.698376 5.102207 5.371499 44 H 2.733065 1.090354 2.190391 2.807482 4.226492 45 H 3.308892 1.090307 2.180504 2.762206 4.198959 46 H 6.024575 4.220798 2.782053 2.169593 1.092038 47 H 6.795290 4.715263 3.510890 2.171459 1.092340 48 H 5.800455 4.242302 2.824905 2.173994 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431260 0.000000 18 C 2.226553 1.365999 0.000000 19 C 7.734822 6.613584 5.702101 0.000000 20 C 3.596586 2.537497 1.474670 4.227512 0.000000 21 C 4.716903 3.034744 2.503536 3.719543 1.400263 22 C 5.972901 4.411606 3.775451 2.453523 2.420883 23 C 6.316415 5.202662 4.266710 1.435399 2.792113 24 C 5.538548 4.939365 3.764814 2.453720 2.421041 25 C 4.155949 3.756640 2.486866 3.720014 1.399887 26 C 3.866629 6.243077 5.748410 10.258405 6.749383 27 C 4.882135 7.240714 6.554654 10.497613 7.363663 28 C 6.137800 8.534608 7.908691 11.833375 8.745160 29 C 6.585761 8.991448 8.551212 12.879127 9.539030 30 C 5.874256 8.214300 7.955352 12.693726 9.079858 31 C 4.527869 6.848475 6.598270 11.451111 7.747330 32 H 6.813650 8.023932 7.121984 8.900659 7.202682 33 H 5.697528 7.608480 7.193678 11.236591 8.050596 34 H 2.452012 4.194246 3.174524 7.071668 3.771619 35 H 2.120049 4.267373 4.329139 9.789931 5.699097 36 H 3.489653 1.079784 2.208821 6.611400 2.940106 37 H 4.822848 2.753552 2.729239 4.584700 2.161166 38 H 6.859442 5.077047 4.648560 2.675459 3.403649 39 H 6.179989 5.875681 4.633377 2.675754 3.403998 40 H 3.778826 4.023054 2.686561 4.593494 2.150981 41 H 4.904015 7.143183 6.283080 9.739549 6.905007 42 H 7.650937 10.059253 9.629042 13.897736 10.610911 43 H 6.517914 8.773518 8.655008 13.585628 9.854599 44 H 3.355818 5.095128 4.950913 9.787807 6.059309 45 H 2.579895 3.931219 3.509396 8.029935 4.423662 46 H 2.771805 4.805618 4.202203 8.590305 5.102670 47 H 2.697421 4.501080 4.416738 9.468572 5.611749 48 H 3.440365 5.716464 5.412410 10.249488 6.538380 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407621 1.399699 0.000000 24 C 2.789321 2.426795 1.399163 0.000000 25 C 2.414448 2.789199 2.407532 1.386116 0.000000 26 C 8.005656 9.042180 8.997758 7.904521 6.702413 27 C 8.678471 9.580660 9.337084 8.131336 7.056270 28 C 10.061663 10.963933 10.697535 9.471617 8.420987 29 C 10.818105 11.820067 11.680515 10.510034 9.377893 30 C 10.293766 11.396298 11.419348 10.342963 9.121163 31 C 8.937320 10.064310 10.147582 9.121857 7.867632 32 H 7.961163 8.395187 8.119579 7.370611 6.881938 33 H 9.047356 10.006100 10.069089 9.184855 8.137154 34 H 5.091056 5.977860 5.817932 4.708981 3.526429 35 H 6.793371 8.061456 8.385659 7.534691 6.162466 36 H 2.942659 4.262015 5.272413 5.281583 4.281360 37 H 1.084390 2.133388 3.385671 3.873476 3.402035 38 H 2.146805 1.083856 2.157651 3.408592 3.873030 39 H 3.873293 3.408696 2.157094 1.083979 2.147618 40 H 3.395748 3.872751 3.390710 2.142407 1.083570 41 H 8.238489 9.025742 8.650238 7.391754 6.418537 42 H 11.896095 12.886902 12.719330 11.529192 10.418989 43 H 11.021535 12.176242 12.282626 11.252552 9.998005 44 H 6.996506 8.148928 8.469391 7.717676 6.493500 45 H 5.341838 6.429232 6.724765 6.024565 4.851935 46 H 6.461422 7.448591 7.318940 6.159302 4.927804 47 H 6.817097 7.974713 8.117578 7.145112 5.828707 48 H 7.844023 8.946158 8.937930 7.824550 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405781 1.385292 0.000000 29 C 2.825259 2.428921 1.384938 0.000000 30 C 2.443040 2.785956 2.380683 1.390392 0.000000 31 C 1.394889 2.378956 2.720462 2.394093 1.384325 32 H 5.558285 5.490783 6.267400 7.034534 7.088386 33 H 3.051029 3.546381 3.921104 3.901355 3.445876 34 H 3.196737 3.609193 4.993506 5.877002 5.634892 35 H 2.758591 4.040314 4.998850 5.055967 4.099700 36 H 7.296731 8.315912 9.604782 10.031272 9.209651 37 H 8.304403 9.117949 10.486791 11.128876 10.480203 38 H 10.013475 10.596774 11.980937 12.806954 12.337469 39 H 8.131548 8.173910 9.461098 10.592292 10.566853 40 H 5.898082 6.137147 7.480101 8.485867 8.320139 41 H 2.146074 1.081634 2.145955 3.402891 3.867484 42 H 3.908240 3.404926 2.147751 1.083161 2.162189 43 H 3.410151 3.868847 3.377206 2.162170 1.083382 44 H 2.753159 3.993526 4.929182 4.988538 4.059774 45 H 3.461366 4.468999 5.689951 6.121740 5.431212 46 H 3.332439 3.678488 4.770567 5.475917 5.248022 47 H 4.010058 4.742980 5.666583 5.989660 5.425088 48 H 2.668667 3.205941 3.956572 4.270629 3.875117 31 32 33 34 35 31 C 0.000000 32 H 6.397885 0.000000 33 H 2.983424 4.162811 0.000000 34 H 4.434711 5.028202 4.942368 0.000000 35 H 2.824030 7.125556 4.716733 3.490251 0.000000 36 H 7.846157 8.838216 8.537046 5.234516 5.212433 37 H 9.101560 8.418717 9.218459 5.621486 6.806294 38 H 10.990827 9.141706 10.837561 6.998556 8.928176 39 H 9.422253 7.418564 9.465566 4.995792 8.072161 40 H 7.124649 6.528781 7.565447 2.752072 5.623940 41 H 3.367037 5.153397 4.130122 3.169726 4.522784 42 H 3.386798 7.792636 4.663315 6.930436 6.063230 43 H 2.135629 7.880836 3.960682 6.556458 4.572411 44 H 2.822257 5.161169 2.695150 3.633997 2.562019 45 H 4.114092 4.606096 3.796239 2.540224 3.070607 46 H 4.258786 7.390792 6.181530 2.647076 3.061421 47 H 4.432319 8.587039 6.758007 3.888016 2.512286 48 H 3.076336 7.832949 5.641087 3.742162 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726867 2.457296 0.000000 39 H 6.291921 4.957415 4.303617 0.000000 40 H 4.747549 4.298174 4.956591 2.472036 0.000000 41 H 8.218915 8.789466 10.064167 7.331852 5.454730 42 H 11.095198 12.211945 13.878301 11.570667 9.507251 43 H 9.719839 11.124296 13.085660 11.528816 9.238471 44 H 5.985144 6.999790 8.945022 8.242493 6.076184 45 H 4.836669 5.447530 7.241149 6.599142 4.561849 46 H 5.816487 6.898915 8.475502 6.380536 4.040469 47 H 5.393072 7.007494 8.908496 7.556085 5.157871 48 H 6.714303 8.125767 9.936633 8.085530 5.700051 41 42 43 44 45 41 H 0.000000 42 H 4.287916 0.000000 43 H 4.950460 2.518385 0.000000 44 H 4.476350 5.985508 4.539549 0.000000 45 H 4.538328 7.176910 6.087888 1.771894 0.000000 46 H 3.518183 6.435746 6.082395 4.762043 4.411730 47 H 4.911937 6.909061 6.005427 4.906259 4.853326 48 H 3.564055 5.171823 4.573213 4.423862 4.756477 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774680 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318890 0.0729682 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4640142490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4215575253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000259 -0.000037 0.000024 Rot= 1.000000 0.000001 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3669 3579. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3671 3570. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000001683 0.000000468 0.000002591 2 9 0.000001847 0.000000447 0.000001591 3 9 -0.000000888 -0.000000235 -0.000001108 4 8 0.000001068 -0.000004006 0.000002449 5 7 -0.000002994 0.000003401 -0.000000917 6 7 0.000004470 -0.000006573 0.000004591 7 7 -0.000002227 -0.000003296 0.000000015 8 7 -0.000000005 -0.000000342 -0.000001310 9 7 -0.000005654 -0.000001317 -0.000009975 10 6 0.000003547 0.000001738 -0.000000744 11 6 0.000000361 -0.000001198 -0.000007934 12 6 0.000003934 0.000001990 0.000001312 13 6 -0.000000498 -0.000002674 0.000003854 14 6 0.000001426 0.000003618 -0.000002480 15 6 -0.000004441 0.000001633 -0.000001686 16 6 0.000000930 -0.000000103 0.000004757 17 6 0.000002996 0.000001523 0.000003314 18 6 -0.000002366 0.000001075 0.000002064 19 6 0.000008673 -0.000005356 0.000012396 20 6 -0.000001109 0.000000833 -0.000005905 21 6 0.000000314 -0.000002200 0.000005361 22 6 -0.000008875 0.000003825 0.000000567 23 6 0.000004218 -0.000004451 -0.000006145 24 6 -0.000003848 -0.000000472 -0.000006824 25 6 0.000001915 -0.000000879 -0.000000997 26 6 -0.000000818 0.000002393 -0.000001896 27 6 -0.000000451 -0.000000892 0.000001543 28 6 -0.000001020 0.000001109 -0.000004057 29 6 -0.000001309 -0.000000011 -0.000000550 30 6 -0.000000555 0.000000305 0.000004419 31 6 0.000000664 0.000003989 -0.000001259 32 1 0.000002685 -0.000003347 -0.000000156 33 1 0.000003141 0.000000540 0.000002972 34 1 -0.000002421 0.000003394 -0.000005471 35 1 -0.000000827 0.000001661 0.000000055 36 1 -0.000000514 0.000001370 0.000000296 37 1 0.000001879 -0.000000375 0.000001009 38 1 0.000000792 -0.000000585 0.000000804 39 1 0.000000627 -0.000002617 -0.000002370 40 1 -0.000000497 -0.000001432 -0.000000398 41 1 -0.000001423 -0.000000953 -0.000000034 42 1 -0.000000830 0.000000228 0.000000465 43 1 -0.000000095 0.000002077 0.000001812 44 1 0.000002709 0.000001766 0.000000037 45 1 0.000000277 -0.000000183 0.000000246 46 1 -0.000000023 0.000000062 0.000001005 47 1 -0.000001202 0.000003043 0.000001690 48 1 -0.000001899 0.000001011 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012396 RMS 0.000003023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009416 RMS 0.000001722 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 DE= -7.68D-09 DEPred=-9.41D-09 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.05D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00138 0.00160 0.00300 Eigenvalues --- 0.00461 0.00585 0.00701 0.00861 0.00995 Eigenvalues --- 0.01106 0.01352 0.01491 0.01575 0.01750 Eigenvalues --- 0.01832 0.01932 0.01977 0.02036 0.02084 Eigenvalues --- 0.02135 0.02155 0.02192 0.02211 0.02266 Eigenvalues --- 0.02303 0.02324 0.02439 0.02500 0.02630 Eigenvalues --- 0.02724 0.03166 0.03306 0.03704 0.03832 Eigenvalues --- 0.04272 0.04512 0.04742 0.04864 0.05063 Eigenvalues --- 0.05407 0.05496 0.05747 0.05798 0.06055 Eigenvalues --- 0.07372 0.07475 0.08216 0.08325 0.09518 Eigenvalues --- 0.10216 0.11379 0.11976 0.12466 0.13169 Eigenvalues --- 0.13579 0.14291 0.14619 0.15200 0.15398 Eigenvalues --- 0.15597 0.15734 0.15808 0.15895 0.16547 Eigenvalues --- 0.17042 0.17558 0.18027 0.18660 0.18954 Eigenvalues --- 0.20354 0.20522 0.20737 0.21345 0.21794 Eigenvalues --- 0.22285 0.22695 0.22772 0.23105 0.23192 Eigenvalues --- 0.23701 0.24442 0.24715 0.24927 0.25420 Eigenvalues --- 0.26001 0.26453 0.26993 0.28089 0.28725 Eigenvalues --- 0.29367 0.30699 0.31339 0.32195 0.32875 Eigenvalues --- 0.33738 0.34203 0.34329 0.34383 0.34546 Eigenvalues --- 0.34835 0.35204 0.35348 0.35401 0.35546 Eigenvalues --- 0.35565 0.35610 0.35734 0.36066 0.36294 Eigenvalues --- 0.36585 0.36866 0.37452 0.38122 0.39003 Eigenvalues --- 0.39615 0.40396 0.41592 0.42802 0.42954 Eigenvalues --- 0.43751 0.44479 0.44944 0.46290 0.46418 Eigenvalues --- 0.47234 0.47884 0.47951 0.48491 0.49489 Eigenvalues --- 0.51459 0.52358 0.52674 0.54051 0.58797 Eigenvalues --- 0.59779 0.61304 1.27656 Eigenvalue 1 is 6.87D-08 Eigenvector: D76 D75 D74 D73 D52 1 -0.39881 -0.33999 -0.30409 -0.24527 -0.16581 D19 D18 D67 D17 D53 1 0.15818 0.15431 0.15128 0.13966 -0.13554 Eigenvalue 2 is 8.90D-05 Eigenvector: D65 D63 D66 D67 D64 1 -0.32311 -0.31312 -0.30015 -0.29581 -0.29015 D68 D15 D16 D18 D19 1 -0.27285 0.19379 0.18132 0.15533 0.14286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-1.35430599D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.08528 -0.00913 1.12748 0.17762 -0.21070 Iteration 1 RMS(Cart)= 0.00022228 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 3.27523 0.00000 0.00001 -0.00003 -0.00002 3.27521 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55973 0.00000 0.00000 -0.00001 -0.00001 2.55971 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 -0.00001 -0.00001 2.65425 R6 1.84125 -0.00001 -0.00001 0.00000 -0.00001 1.84123 R7 2.55561 0.00001 0.00001 -0.00001 0.00001 2.55561 R8 2.54000 0.00000 0.00000 -0.00001 -0.00001 2.53999 R9 2.73587 0.00000 -0.00001 0.00001 -0.00001 2.73586 R10 2.49456 0.00000 0.00001 0.00000 0.00001 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49747 R13 2.46231 0.00000 0.00000 0.00000 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 -0.00001 -0.00001 -0.00001 -0.00002 2.19184 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88412 0.00000 0.00001 -0.00001 0.00000 2.88412 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84683 0.00001 0.00002 -0.00002 0.00001 2.84684 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00001 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71251 0.00001 0.00002 0.00003 0.00005 2.71256 R33 2.64611 0.00001 0.00002 -0.00001 0.00001 2.64612 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00001 0.00002 0.00001 0.00003 2.64508 R38 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R39 2.64404 0.00000 0.00001 0.00000 0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 -0.00001 2.61937 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 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 -0.00001 -0.00002 2.63594 R45 2.61782 0.00000 0.00001 -0.00001 0.00000 2.61782 R46 2.04399 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61600 0.00000 -0.00001 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00001 1.56337 A2 1.86044 -0.00001 -0.00003 0.00002 -0.00001 1.86043 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11321 0.00000 0.00000 0.00002 0.00002 2.11323 A5 2.25532 0.00000 -0.00001 -0.00002 -0.00003 2.25529 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95760 0.00000 0.00001 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12280 0.00000 -0.00001 0.00001 0.00000 2.12280 A11 2.15150 0.00000 0.00001 -0.00002 -0.00001 2.15149 A12 1.92893 0.00000 -0.00001 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00001 0.00002 0.00003 2.14440 A14 2.20986 0.00000 0.00000 -0.00003 -0.00003 2.20983 A15 1.95448 0.00000 0.00000 -0.00001 -0.00001 1.95447 A16 1.90046 0.00000 -0.00001 -0.00001 -0.00002 1.90044 A17 1.86045 0.00000 0.00002 0.00003 0.00004 1.86049 A18 1.93142 0.00000 -0.00001 -0.00002 -0.00003 1.93139 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89702 A21 1.91344 0.00000 0.00001 0.00001 0.00002 1.91346 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91495 0.00000 0.00000 -0.00002 -0.00003 1.91492 A25 1.90813 0.00000 0.00000 -0.00003 -0.00003 1.90810 A26 1.92757 0.00000 -0.00001 0.00004 0.00003 1.92761 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A28 1.92660 0.00000 0.00000 -0.00001 0.00000 1.92660 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91483 0.00000 -0.00002 0.00001 -0.00001 1.91483 A31 1.90217 0.00000 0.00000 0.00002 0.00002 1.90219 A32 1.88996 0.00000 0.00001 -0.00001 0.00000 1.88997 A33 1.92296 0.00000 -0.00001 -0.00002 -0.00003 1.92293 A34 1.92522 0.00000 -0.00001 0.00002 0.00001 1.92523 A35 1.92879 0.00000 0.00001 0.00003 0.00003 1.92882 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00000 -0.00003 -0.00002 1.89671 A38 1.89078 0.00000 0.00001 0.00000 0.00001 1.89079 A39 1.98480 0.00000 -0.00001 0.00000 -0.00001 1.98479 A40 2.14653 0.00000 0.00002 0.00003 0.00004 2.14657 A41 2.15176 0.00000 -0.00001 -0.00002 -0.00004 2.15172 A42 1.92595 0.00000 0.00000 0.00000 -0.00001 1.92594 A43 2.10967 0.00000 -0.00001 0.00000 -0.00001 2.10966 A44 2.24735 0.00000 0.00001 0.00000 0.00001 2.24737 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08177 0.00000 -0.00001 -0.00002 -0.00003 2.08174 A47 2.20842 0.00000 0.00001 0.00003 0.00004 2.20846 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07643 0.00000 -0.00001 0.00001 0.00000 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00001 0.00001 2.09915 A56 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A58 2.09277 0.00000 0.00000 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0.00000 -0.00001 -3.14069 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13924 0.00000 -0.00002 0.00000 -0.00002 3.13923 D87 -3.11608 0.00000 -0.00001 -0.00002 -0.00003 -3.11611 D88 0.01586 0.00000 -0.00001 -0.00002 -0.00003 0.01584 D89 3.13787 0.00000 0.00002 0.00006 0.00007 3.13795 D90 0.00033 0.00000 0.00002 0.00002 0.00004 0.00037 D91 0.00591 0.00000 0.00002 0.00005 0.00007 0.00598 D92 -3.13163 0.00000 0.00002 0.00002 0.00003 -3.13160 D93 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D94 0.00331 0.00000 -0.00001 -0.00002 -0.00003 0.00328 D95 -0.00396 0.00000 0.00000 -0.00002 -0.00002 -0.00398 D96 3.14085 0.00000 -0.00001 0.00002 0.00001 3.14086 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13501 0.00000 0.00000 0.00002 0.00002 -3.13498 D99 3.13837 0.00000 0.00000 -0.00004 -0.00004 3.13832 D100 0.00336 0.00000 0.00001 -0.00002 -0.00001 0.00335 D101 -3.10970 0.00000 -0.00003 0.00007 0.00003 -3.10967 D102 0.02733 0.00000 -0.00002 0.00003 0.00001 0.02734 D103 0.00180 0.00000 -0.00001 -0.00001 -0.00002 0.00178 D104 3.13883 0.00000 0.00001 -0.00004 -0.00004 3.13879 D105 -0.02203 0.00000 0.00001 -0.00008 -0.00007 -0.02210 D106 3.10880 0.00000 0.00003 -0.00006 -0.00003 3.10877 D107 -3.13278 0.00000 -0.00002 -0.00001 -0.00002 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00002 -0.00192 D109 3.13912 0.00000 0.00000 0.00001 0.00001 3.13913 D110 -0.00048 0.00000 0.00000 0.00001 0.00000 -0.00047 D111 0.00212 0.00000 -0.00002 0.00005 0.00003 0.00215 D112 -3.13747 0.00000 -0.00001 0.00004 0.00002 -3.13745 D113 -3.14041 0.00000 0.00001 -0.00001 0.00000 -3.14040 D114 0.00068 0.00000 0.00000 -0.00003 -0.00003 0.00065 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 -0.00003 -0.00002 3.14025 D117 0.00072 0.00000 -0.00002 0.00001 -0.00001 0.00071 D118 3.14116 0.00000 -0.00001 0.00002 0.00000 3.14117 D119 -3.14037 0.00000 -0.00001 0.00003 0.00002 -3.14035 D120 0.00008 0.00000 0.00000 0.00004 0.00003 0.00011 D121 3.13171 0.00000 0.00003 0.00001 0.00003 3.13174 D122 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00068 D123 -0.00877 0.00000 0.00003 0.00000 0.00002 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001235 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-2.267193D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992749 7.928671 6.678149 2 9 0 -2.006193 10.812553 2.835584 3 9 0 2.413130 9.468251 0.000908 4 8 0 1.072962 8.393401 4.472380 5 7 0 1.116925 11.170671 5.083812 6 7 0 2.152814 10.907645 5.912464 7 7 0 2.697530 12.553369 4.460577 8 7 0 -0.511550 7.358153 6.486496 9 7 0 3.789962 4.280000 11.977400 10 6 0 3.071444 11.761336 5.500254 11 6 0 1.461798 12.147142 4.226963 12 6 0 -0.104844 10.396431 5.145669 13 6 0 -0.064393 9.169136 4.194029 14 6 0 -1.365287 8.319867 4.372723 15 6 0 -1.374210 7.104651 3.434107 16 6 0 -1.499563 7.859767 5.800927 17 6 0 -2.209114 7.236270 8.041206 18 6 0 -0.890958 7.007158 7.765673 19 6 0 2.997853 4.742634 11.267582 20 6 0 0.109652 6.428554 8.681449 21 6 0 -0.108099 6.398106 10.064346 22 6 0 0.833121 5.842865 10.916225 23 6 0 2.017459 5.314957 10.389105 24 6 0 2.250911 5.347573 9.009938 25 6 0 1.300214 5.901650 8.167039 26 6 0 0.062981 9.652200 2.751897 27 6 0 1.188575 9.324898 1.997925 28 6 0 1.314160 9.798873 0.702313 29 6 0 0.354139 10.599525 0.106172 30 6 0 -0.774467 10.932177 0.846976 31 6 0 -0.898464 10.457637 2.141498 32 1 0 4.043151 11.818988 5.970035 33 1 0 0.790936 12.526785 3.469836 34 1 0 0.903428 7.945445 5.320866 35 1 0 -2.219717 8.957655 4.136399 36 1 0 -2.757583 7.022875 8.946511 37 1 0 -1.011013 6.825509 10.486219 38 1 0 0.658741 5.824775 11.985815 39 1 0 3.169291 4.938622 8.604530 40 1 0 1.474730 5.923148 7.097831 41 1 0 1.961629 8.704669 2.431090 42 1 0 0.486824 10.952868 -0.909102 43 1 0 -1.557584 11.555514 0.432369 44 1 0 -0.946523 11.045104 4.901368 45 1 0 -0.209666 10.061925 6.178091 46 1 0 -0.495276 6.482375 3.615239 47 1 0 -2.271024 6.503632 3.600563 48 1 0 -1.365444 7.426996 2.390514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904628 0.000000 3 F 8.728080 5.419682 0.000000 4 O 4.648806 4.244124 4.790137 0.000000 5 N 5.471919 3.864796 5.514916 2.844119 0.000000 6 N 5.994780 5.174319 6.089837 3.092143 1.352373 7 N 7.660597 5.272197 5.430238 4.465949 2.190568 8 N 2.553149 5.243662 7.420856 2.763888 4.376613 9 N 9.348798 12.642882 13.124403 8.979281 10.106830 10 C 7.269882 5.812319 5.994532 4.048881 2.083855 11 C 6.606572 3.967874 5.093234 3.781798 1.344107 12 C 4.096136 3.020725 5.802610 2.419230 1.447754 13 C 4.035452 2.883883 4.879534 1.404571 2.488648 14 C 2.848975 2.997839 5.891348 2.441392 3.846311 15 C 3.717861 3.808696 5.631820 2.954240 5.045770 16 C 1.733167 4.215315 7.178900 2.944094 4.280461 17 C 1.717971 6.318977 9.539039 4.984726 5.940389 18 C 2.539570 6.326971 8.790083 4.077307 5.344045 19 C 8.191522 11.531825 12.231570 7.950351 9.115731 20 C 3.986031 7.607258 9.481432 4.743928 6.036991 21 C 4.704270 8.680156 10.819204 6.053610 7.005981 22 C 6.078581 9.902336 11.609651 6.934400 7.904625 23 C 6.760538 10.171973 11.194688 6.736211 7.952766 24 C 6.292477 9.279633 9.908023 5.590534 7.113990 25 C 4.975453 7.967039 8.980252 4.462172 6.107574 26 C 5.265310 2.373796 3.622841 2.358960 2.975631 27 C 6.429418 3.622338 2.346947 2.646503 3.596486 28 C 7.599852 4.074695 1.344995 4.030749 4.595462 29 C 7.843851 3.614725 2.351660 4.944437 5.068032 30 C 6.924189 2.342225 3.608279 4.796032 4.645968 31 C 5.600259 1.354542 4.065423 3.685186 3.636952 32 H 8.070929 6.887109 6.619170 4.774898 3.125461 33 H 6.764037 3.341377 4.900980 4.262570 2.133128 34 H 4.125856 4.781509 5.735860 0.974338 3.240965 35 H 2.849014 2.275601 6.231072 3.357529 4.114391 36 H 2.453820 7.229777 10.617907 6.047253 6.865600 37 H 4.432340 8.684418 11.342424 6.554960 7.252210 38 H 6.777246 10.756697 12.648746 7.951171 8.742206 39 H 7.114918 9.724682 9.752519 5.779685 7.446213 40 H 4.914938 7.361376 7.988408 3.627197 5.632121 41 H 6.571571 4.511142 2.587024 2.247995 3.719089 42 H 8.878039 4.500833 2.596701 5.987886 6.029883 43 H 7.363658 2.555128 4.506594 5.765450 5.379315 44 H 4.129909 2.333333 6.147214 3.360636 2.075300 45 H 3.542087 3.868243 6.737143 2.708978 2.046120 46 H 4.208392 4.652008 5.517034 2.616501 5.170688 47 H 3.467442 4.384305 6.609673 3.938722 5.954787 48 H 4.613417 3.474283 4.914728 3.348720 5.237472 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.475181 6.433725 0.000000 9 N 9.131778 11.231414 7.624176 0.000000 10 C 1.320070 1.359432 5.761817 9.921697 0.000000 11 C 2.203354 1.321602 5.651017 11.286343 2.088319 12 C 2.438511 3.602088 3.345797 9.962569 3.475269 13 C 3.300218 4.376334 2.955505 9.966974 4.273078 14 C 4.630813 5.868283 2.474226 10.036345 5.727094 15 C 5.748471 6.879043 3.182062 10.374737 6.761472 16 C 4.758347 6.437549 1.302993 8.884966 6.017204 17 C 6.085800 8.072646 2.305147 7.760288 7.403847 18 C 5.283251 7.386567 1.379654 6.862000 6.590521 19 C 8.209674 10.364994 6.481947 1.159874 9.084584 20 C 5.648367 7.875674 2.463304 5.387417 6.879736 21 C 6.533437 8.784136 3.726322 4.831255 7.726879 22 C 7.240940 9.496435 4.871010 3.508782 8.328933 23 C 7.164970 9.381074 5.079459 2.595300 8.158894 24 C 6.365404 8.533443 4.247515 3.509162 7.357140 25 C 5.556080 7.741817 2.868469 4.831919 6.677194 26 C 3.991582 4.275186 4.420403 11.307555 4.588329 27 C 4.331103 4.331815 5.187078 11.480772 4.663446 28 C 5.392438 4.860608 6.538127 12.795122 5.473531 29 C 6.086312 5.316938 7.208636 13.880465 6.150582 30 C 5.850533 5.266986 6.681837 13.746701 6.093564 31 C 4.871651 4.764598 5.351215 12.525553 5.361066 32 H 2.099341 2.151389 6.396177 9.643074 1.080849 33 H 3.231526 2.148809 6.124660 12.222204 3.147892 34 H 3.268881 5.019150 1.925037 8.128777 4.392436 35 H 5.106457 6.100293 3.316504 10.930599 6.141426 36 H 6.957649 8.970409 3.347948 7.718808 8.264820 37 H 6.898759 9.103298 4.065828 5.634944 8.117184 38 H 8.059368 10.298536 5.827807 3.491553 9.117367 39 H 6.626438 8.682124 4.887616 3.492172 7.496367 40 H 5.168182 7.239487 2.525525 5.645390 6.259886 41 H 4.124272 4.412806 4.937209 10.679538 4.471540 42 H 7.022202 6.023477 8.283332 14.882870 6.957997 43 H 6.649679 5.943751 7.440730 14.656639 6.866856 44 H 3.262990 3.968411 4.036760 10.875254 4.125010 45 H 2.523315 4.196301 2.737998 9.113708 3.756746 46 H 5.645586 6.911265 3.001894 9.650878 6.643959 47 H 6.656618 7.875626 3.486340 10.575986 7.732673 48 H 6.074306 6.860949 4.184608 11.330939 6.938512 11 12 13 14 15 11 C 0.000000 12 C 2.522573 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760429 2.549173 1.563814 0.000000 15 C 5.839372 3.921295 2.560312 1.535522 0.000000 16 C 5.443216 2.968041 2.521167 1.506483 2.487519 17 C 7.220852 4.774799 4.810049 3.917141 4.683989 18 C 6.669135 4.355407 4.256055 3.668829 4.359530 19 C 10.332304 8.892129 8.888556 8.909134 9.276712 20 C 7.373804 5.319003 5.260990 4.931291 5.494865 21 C 8.342124 6.338769 6.491621 6.137448 6.786922 22 C 9.213325 7.410402 7.553643 7.333891 7.902310 23 C 9.217348 7.603892 7.587343 7.527903 7.942193 24 C 8.350670 6.780348 6.569472 6.589020 6.878860 25 C 7.386236 5.595170 5.321976 5.229676 5.567800 26 C 3.218267 2.512407 1.526210 2.538136 3.003486 27 C 3.606704 3.567830 2.533192 3.629319 3.682388 28 C 4.237844 4.702560 3.806450 4.778996 4.684961 29 C 4.539047 5.064430 4.351064 5.133879 5.126059 30 C 4.230996 4.383398 3.849062 4.427654 4.658636 31 C 3.574133 3.107833 2.562965 3.125115 3.624870 32 H 3.131992 4.461963 5.200753 6.636751 7.616016 33 H 1.080475 2.854689 3.539753 4.812760 5.838550 34 H 4.377517 2.656057 1.924541 2.487214 3.074805 35 H 4.871815 2.749799 2.166442 1.092096 2.154465 36 H 8.144655 5.732739 5.869054 4.953808 5.683926 37 H 8.579793 6.487996 6.780880 6.303448 7.066974 38 H 10.040766 8.262608 8.509970 8.263253 8.882718 39 H 8.604730 7.243711 6.914223 7.064234 7.215840 40 H 6.854206 5.129936 4.619243 4.608272 4.789079 41 H 3.914794 3.808059 2.725518 3.871224 3.833264 42 H 5.362465 6.109006 5.433920 6.185522 6.093905 43 H 4.885246 5.066471 4.698351 5.102232 5.371613 44 H 2.733005 1.090359 2.190374 2.807444 4.226456 45 H 3.308900 1.090310 2.180523 2.762169 4.198938 46 H 6.024444 4.220722 2.781968 2.169580 1.092045 47 H 6.795259 4.715250 3.510888 2.171475 1.092341 48 H 5.800484 4.242351 2.824969 2.174022 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226560 1.365997 0.000000 19 C 7.734829 6.613640 5.702130 0.000000 20 C 3.596574 2.537517 1.474669 4.227543 0.000000 21 C 4.716923 3.034779 2.503539 3.719583 1.400267 22 C 5.972904 4.411633 3.775447 2.453574 2.420881 23 C 6.316398 5.202692 4.266712 1.435425 2.792117 24 C 5.538495 4.939377 3.764805 2.453738 2.421036 25 C 4.155895 3.756651 2.486861 3.720035 1.399887 26 C 3.866645 6.243069 5.748408 10.258372 6.749344 27 C 4.882164 7.240711 6.554639 10.497484 7.363584 28 C 6.137837 8.534621 7.908684 11.833228 8.745084 29 C 6.585797 8.991469 8.551218 12.879032 9.538980 30 C 5.874274 8.214309 7.955357 12.693694 9.079826 31 C 4.527877 6.848471 6.598273 11.451111 7.747306 32 H 6.813642 8.023832 7.122041 8.901205 7.202844 33 H 5.697493 7.608368 7.193697 11.236919 8.050682 34 H 2.451972 4.194174 3.174475 7.071637 3.771546 35 H 2.120055 4.267411 4.329165 9.789955 5.699104 36 H 3.489656 1.079784 2.208826 6.611499 2.940155 37 H 4.822897 2.753591 2.729245 4.584746 2.161171 38 H 6.859468 5.077091 4.648569 2.675505 3.403657 39 H 6.179925 5.875693 4.633373 2.675752 3.403998 40 H 3.778740 4.023053 2.686554 4.593511 2.150981 41 H 4.904030 7.143157 6.283039 9.739357 6.904890 42 H 7.650980 10.059284 9.629052 13.897622 10.610859 43 H 6.517923 8.773525 8.655015 13.585624 9.854578 44 H 3.355805 5.095089 4.950994 9.788152 6.059459 45 H 2.579843 3.931070 3.509442 8.030315 4.423816 46 H 2.771829 4.805703 4.202150 8.589936 5.102481 47 H 2.697380 4.501100 4.416589 9.468123 5.611475 48 H 3.440378 5.716509 5.412369 10.249220 6.538246 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407629 1.399714 0.000000 24 C 2.789323 2.426802 1.399166 0.000000 25 C 2.414454 2.789203 2.407536 1.386111 0.000000 26 C 8.005642 9.042145 8.997700 7.904424 6.702323 27 C 8.678400 9.580552 9.336947 8.131175 7.056136 28 C 10.061596 10.963822 10.697387 9.471442 8.420848 29 C 10.818078 11.820003 11.680411 10.509890 9.377775 30 C 10.293772 11.396280 11.419292 10.342855 9.121065 31 C 8.937336 10.064310 10.147551 9.121775 7.867550 32 H 7.961296 8.395424 8.119977 7.371048 6.882255 33 H 9.047460 10.006262 10.069316 9.185061 8.137291 34 H 5.090977 5.977778 5.817868 4.708918 3.526364 35 H 6.793436 8.061500 8.385657 7.534626 6.162398 36 H 2.942730 4.262083 5.272485 5.281635 4.281406 37 H 1.084391 2.133383 3.385681 3.873479 3.402040 38 H 2.146810 1.083862 2.157663 3.408601 3.873040 39 H 3.873299 3.408707 2.157094 1.083983 2.147620 40 H 3.395754 3.872756 3.390714 2.142405 1.083570 41 H 8.238362 9.025573 8.650045 7.391551 6.418372 42 H 11.896064 12.886831 12.719213 11.529037 10.418865 43 H 11.021562 12.176250 12.282592 11.252460 9.997915 44 H 6.996705 8.149167 8.469654 7.717888 6.493655 45 H 5.341991 6.429447 6.725061 6.024858 4.852169 46 H 6.461268 7.448355 7.318604 6.158904 4.927465 47 H 6.816881 7.974411 8.117164 7.144628 5.828278 48 H 7.843930 8.946000 8.937685 7.824245 6.542222 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405776 1.385293 0.000000 29 C 2.825254 2.428927 1.384943 0.000000 30 C 2.443028 2.785958 2.380687 1.390395 0.000000 31 C 1.394881 2.378958 2.720465 2.394097 1.384323 32 H 5.558159 5.490605 6.267149 7.034258 7.088131 33 H 3.050999 3.546367 3.921028 3.901200 3.445672 34 H 3.196711 3.609173 4.993488 5.876979 5.634854 35 H 2.758614 4.040346 4.998889 5.056007 4.099730 36 H 7.296723 8.315908 9.604794 10.031293 9.209661 37 H 8.304419 9.117909 10.486761 11.128891 10.480252 38 H 10.013458 10.596675 11.980836 12.806909 12.337477 39 H 8.131438 8.173731 9.460897 10.592119 10.566719 40 H 5.897965 6.137005 7.479952 8.485724 8.320002 41 H 2.146065 1.081632 2.145965 3.402902 3.867483 42 H 3.908234 3.404930 2.147754 1.083161 2.162197 43 H 3.410139 3.868850 3.377214 2.162176 1.083384 44 H 2.753090 3.993461 4.929081 4.988403 4.059611 45 H 3.461360 4.469013 5.689938 6.121690 5.431125 46 H 3.332387 3.678451 4.770572 5.475946 5.248044 47 H 4.010149 4.743081 5.666747 5.989874 5.425305 48 H 2.668806 3.206115 3.956779 4.270845 3.875313 31 32 33 34 35 31 C 0.000000 32 H 6.397698 0.000000 33 H 2.983275 4.162797 0.000000 34 H 4.434670 5.028282 4.942433 0.000000 35 H 2.824055 7.125516 4.716676 3.490210 0.000000 36 H 7.846152 8.838105 8.536919 5.234448 5.212471 37 H 9.101614 8.418749 9.218525 5.621407 6.806411 38 H 10.990853 9.141905 10.837726 6.998475 8.928258 39 H 9.422151 7.419139 9.465826 4.995755 8.072065 40 H 7.124526 6.529138 7.565576 2.752031 5.623811 41 H 3.367030 5.153237 4.130144 3.169702 4.522802 42 H 3.386804 7.792314 4.663132 6.930415 6.063277 43 H 2.135625 7.880571 3.960444 6.556414 4.572431 44 H 2.822110 5.161182 2.695074 3.634031 2.561961 45 H 4.114014 4.606193 3.796233 2.540335 3.070541 46 H 4.258777 7.390658 6.181455 2.646905 3.061424 47 H 4.432488 8.586980 6.758037 3.887855 2.512366 48 H 3.076501 7.832973 5.641166 3.742129 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.726953 2.457302 0.000000 39 H 6.291971 4.957422 4.303628 0.000000 40 H 4.747578 4.298179 4.956602 2.472038 0.000000 41 H 8.218887 8.789366 10.063999 7.331638 5.454576 42 H 11.095230 12.211959 13.878248 11.570478 9.507103 43 H 9.719846 11.124369 13.085700 11.528695 9.238336 44 H 5.985102 6.999979 8.945283 8.242721 6.076293 45 H 4.836513 5.447616 7.241355 6.599484 4.562082 46 H 5.816583 6.898847 8.475301 6.380066 4.040062 47 H 5.393099 7.007388 8.908244 7.555526 5.157375 48 H 6.714348 8.125753 9.936510 8.085161 5.699735 41 42 43 44 45 41 H 0.000000 42 H 4.287928 0.000000 43 H 4.950460 2.518399 0.000000 44 H 4.476299 5.985361 4.539368 0.000000 45 H 4.538357 7.176850 6.087775 1.771897 0.000000 46 H 3.518122 6.435798 6.082425 4.761958 4.411685 47 H 4.911984 6.909306 6.005660 4.906257 4.853277 48 H 3.564198 5.172053 4.573391 4.423865 4.756513 46 47 48 46 H 0.000000 47 H 1.775937 0.000000 48 H 1.774671 1.771129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318893 0.0729675 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726577032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302005295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000261 0.000094 -0.000106 Rot= 1.000000 -0.000003 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3660 3658. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 A.U. after 6 cycles NFock= 6 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 -0.000006040 0.000003943 0.000004762 2 9 -0.000002691 0.000004305 0.000002446 3 9 -0.000000208 -0.000000386 0.000000087 4 8 0.000001483 -0.000002212 0.000000929 5 7 -0.000004083 -0.000002060 0.000001773 6 7 0.000005191 -0.000003931 -0.000000125 7 7 0.000001498 -0.000004426 -0.000005705 8 7 0.000005836 0.000001571 0.000002013 9 7 0.000007672 -0.000008597 0.000006571 10 6 0.000000624 0.000000562 0.000004812 11 6 0.000004441 0.000009269 -0.000002736 12 6 0.000000764 0.000003272 0.000000282 13 6 0.000000556 0.000002516 0.000003426 14 6 -0.000006374 0.000000203 -0.000006708 15 6 0.000000894 -0.000000763 0.000001049 16 6 0.000002910 -0.000002889 0.000000575 17 6 -0.000000318 -0.000002147 0.000000492 18 6 0.000002571 0.000001278 -0.000003206 19 6 -0.000016309 0.000010298 -0.000017421 20 6 -0.000004127 0.000000585 -0.000001118 21 6 -0.000001755 0.000000399 0.000000670 22 6 0.000006409 -0.000003869 0.000005334 23 6 0.000002979 -0.000004834 0.000005138 24 6 0.000002638 -0.000006231 -0.000000700 25 6 -0.000001712 -0.000000365 -0.000003113 26 6 -0.000000572 -0.000001008 0.000003299 27 6 -0.000002268 0.000000994 0.000000586 28 6 -0.000003984 0.000002346 -0.000006614 29 6 0.000000288 -0.000000189 0.000005973 30 6 -0.000001257 0.000002113 -0.000000301 31 6 0.000000032 0.000000088 -0.000008830 32 1 0.000002510 -0.000003959 0.000000485 33 1 0.000000158 -0.000002219 0.000001433 34 1 -0.000000456 -0.000001387 0.000001433 35 1 0.000000388 -0.000000390 -0.000000205 36 1 0.000000543 0.000002937 0.000001281 37 1 0.000002359 -0.000000205 0.000000427 38 1 0.000000031 -0.000001307 -0.000003485 39 1 -0.000001605 -0.000000758 -0.000001856 40 1 -0.000000398 -0.000001015 0.000000662 41 1 0.000000186 -0.000002562 -0.000001204 42 1 -0.000001815 -0.000000447 0.000000063 43 1 0.000001349 0.000001638 0.000001715 44 1 0.000005448 -0.000000055 0.000003163 45 1 0.000004130 0.000000774 -0.000001434 46 1 -0.000004245 0.000000523 0.000000689 47 1 -0.000000802 0.000004193 0.000001407 48 1 -0.000002871 0.000004404 0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017421 RMS 0.000003793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013164 RMS 0.000002175 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 DE= 1.70D-09 DEPred=-2.27D-09 R=-7.50D-01 Trust test=-7.50D-01 RLast= 7.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00097 0.00136 0.00272 0.00383 Eigenvalues --- 0.00469 0.00573 0.00718 0.00808 0.00961 Eigenvalues --- 0.01037 0.01251 0.01459 0.01677 0.01816 Eigenvalues --- 0.01839 0.01895 0.02001 0.02037 0.02101 Eigenvalues --- 0.02136 0.02153 0.02194 0.02211 0.02249 Eigenvalues --- 0.02312 0.02321 0.02443 0.02551 0.02619 Eigenvalues --- 0.02756 0.03202 0.03242 0.03782 0.04015 Eigenvalues --- 0.04273 0.04595 0.04838 0.04987 0.05134 Eigenvalues --- 0.05367 0.05482 0.05810 0.06128 0.06549 Eigenvalues --- 0.07329 0.07747 0.08161 0.08309 0.09939 Eigenvalues --- 0.10172 0.11196 0.12125 0.12593 0.13298 Eigenvalues --- 0.13596 0.14491 0.14625 0.15286 0.15313 Eigenvalues --- 0.15593 0.15714 0.15815 0.16267 0.16537 Eigenvalues --- 0.17061 0.17210 0.18484 0.18808 0.19037 Eigenvalues --- 0.20048 0.20479 0.21014 0.21728 0.21998 Eigenvalues --- 0.22272 0.22452 0.22862 0.23062 0.23287 Eigenvalues --- 0.23550 0.24530 0.24844 0.25150 0.25453 Eigenvalues --- 0.26451 0.26988 0.27674 0.28216 0.28683 Eigenvalues --- 0.29309 0.30714 0.31620 0.32383 0.33560 Eigenvalues --- 0.33776 0.34182 0.34337 0.34394 0.34777 Eigenvalues --- 0.34988 0.35217 0.35306 0.35445 0.35553 Eigenvalues --- 0.35577 0.35680 0.35753 0.36083 0.36410 Eigenvalues --- 0.36511 0.36978 0.37286 0.37849 0.38696 Eigenvalues --- 0.39085 0.40532 0.41457 0.42585 0.43060 Eigenvalues --- 0.43615 0.44806 0.44898 0.46176 0.46683 Eigenvalues --- 0.47350 0.47496 0.47922 0.48209 0.49439 Eigenvalues --- 0.51345 0.52340 0.52640 0.54075 0.58883 Eigenvalues --- 0.59896 0.60963 1.28549 Eigenvalue 1 is 5.89D-08 Eigenvector: D76 D65 D63 D67 D75 1 -0.31199 0.29125 0.28934 0.28923 -0.27268 D66 D64 D68 D74 D73 1 0.24746 0.24555 0.24544 -0.22678 -0.18747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-2.26867387D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03544 0.03977 0.01203 0.89434 0.01842 Iteration 1 RMS(Cart)= 0.00023941 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 3.27521 0.00001 0.00002 0.00000 0.00003 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55971 0.00000 0.00001 0.00000 0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65425 0.00000 0.00001 0.00000 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55561 0.00000 0.00000 0.00000 0.00001 2.55562 R8 2.53999 0.00000 0.00001 0.00000 0.00001 2.54000 R9 2.73586 0.00000 -0.00001 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56895 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19184 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06039 0.00000 -0.00001 0.00000 -0.00001 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90172 0.00000 -0.00001 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 -0.00001 2.78671 R32 2.71256 -0.00001 -0.00003 0.00000 -0.00004 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64508 0.00000 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63594 0.00001 0.00001 0.00000 0.00002 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 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 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 -0.00001 0.00000 -0.00001 1.56336 A2 1.86043 0.00000 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0.00000 0.00001 0.00000 0.00001 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 0.00000 2.08781 A61 2.09580 0.00000 0.00001 0.00000 0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00001 0.00000 0.00001 2.08530 A65 2.09152 0.00000 -0.00001 0.00000 -0.00001 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13972 0.00000 0.00001 0.00000 0.00001 2.13973 A68 2.04376 0.00000 -0.00001 0.00000 -0.00001 2.04374 A69 2.09302 0.00000 0.00001 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00001 0.00000 0.00001 2.08888 A71 2.10128 0.00000 -0.00001 0.00000 -0.00001 2.10127 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06882 A73 2.07604 0.00000 0.00001 0.00000 0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11858 0.00000 -0.00001 0.00000 -0.00001 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14160 0.00000 -0.00003 0.00001 -0.00003 3.14157 A85 3.14180 0.00000 0.00001 0.00001 0.00002 3.14182 D1 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00028 D2 3.12761 0.00000 -0.00004 0.00002 -0.00002 3.12760 D3 0.00803 0.00000 0.00002 -0.00001 0.00001 0.00805 D4 -3.11312 0.00000 -0.00004 -0.00001 -0.00005 -3.11317 D5 1.26618 0.00000 -0.00009 0.00002 -0.00006 1.26611 D6 -0.84711 0.00000 -0.00010 0.00002 -0.00008 -0.84719 D7 -2.94828 0.00000 -0.00005 0.00003 -0.00003 -2.94831 D8 0.00502 0.00000 0.00001 0.00000 0.00001 0.00503 D9 3.08674 0.00000 0.00003 0.00000 0.00003 3.08677 D10 -0.00602 0.00000 0.00001 0.00000 0.00001 -0.00600 D11 -3.13993 0.00000 -0.00001 0.00001 -0.00001 -3.13994 D12 -3.08142 0.00000 -0.00001 0.00000 -0.00001 -3.08142 D13 0.06785 0.00000 -0.00004 0.00001 -0.00003 0.06783 D14 -1.58151 0.00000 -0.00009 -0.00002 -0.00011 -1.58162 D15 2.56013 0.00000 -0.00014 -0.00002 -0.00016 2.55997 D16 0.51650 0.00000 -0.00013 -0.00002 -0.00015 0.51635 D17 1.48726 0.00000 -0.00007 -0.00002 -0.00009 1.48717 D18 -0.65429 0.00000 -0.00011 -0.00002 -0.00013 -0.65442 D19 -2.69792 0.00000 -0.00011 -0.00002 -0.00013 -2.69805 D20 -0.00258 0.00000 -0.00003 0.00000 -0.00003 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00004 0.00000 0.00004 -0.00082 D23 -3.13529 0.00000 0.00000 0.00000 0.00001 -3.13529 D24 0.00408 0.00000 -0.00003 0.00000 -0.00003 0.00405 D25 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13763 D26 -0.00857 0.00000 0.00002 0.00000 0.00002 -0.00855 D27 -3.13583 0.00000 0.00004 -0.00002 0.00002 -3.13582 D28 0.01517 0.00000 0.00000 -0.00001 -0.00001 0.01516 D29 -3.13628 0.00000 0.00002 0.00001 0.00003 -3.13625 D30 0.95383 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0.00002 0.00009 -0.02858 D49 -3.13841 0.00000 -0.00001 0.00002 0.00001 -3.13839 D50 2.04353 0.00000 0.00007 0.00002 0.00009 2.04362 D51 -1.06621 0.00000 0.00000 0.00002 0.00002 -1.06619 D52 -2.13102 0.00000 0.00009 0.00003 0.00011 -2.13091 D53 1.04242 0.00000 0.00002 0.00002 0.00004 1.04246 D54 1.00715 0.00000 0.00008 0.00002 0.00011 1.00726 D55 3.10356 0.00000 0.00008 0.00002 0.00011 3.10367 D56 -1.08918 0.00000 0.00006 0.00002 0.00008 -1.08910 D57 -1.13143 0.00000 0.00007 0.00002 0.00010 -1.13133 D58 0.96498 0.00000 0.00007 0.00002 0.00010 0.96508 D59 3.05542 0.00000 0.00005 0.00002 0.00007 3.05549 D60 3.08513 0.00000 0.00008 0.00002 0.00010 3.08523 D61 -1.10165 0.00000 0.00008 0.00002 0.00010 -1.10155 D62 0.98879 0.00000 0.00005 0.00002 0.00007 0.98886 D63 2.36944 0.00000 0.00024 -0.00007 0.00017 2.36960 D64 -0.78779 0.00000 0.00021 -0.00004 0.00017 -0.78762 D65 -1.76476 0.00000 0.00024 -0.00007 0.00018 -1.76458 D66 1.36120 0.00000 0.00022 -0.00004 0.00018 1.36138 D67 0.30943 0.00000 0.00022 -0.00006 0.00016 0.30958 D68 -2.84781 0.00000 0.00020 -0.00004 0.00016 -2.84765 D69 -0.01464 0.00000 -0.00002 0.00001 -0.00001 -0.01465 D70 3.13766 0.00000 -0.00004 -0.00001 -0.00005 3.13761 D71 3.10445 0.00000 0.00005 0.00001 0.00006 3.10452 D72 -0.02644 0.00000 0.00003 -0.00001 0.00002 -0.02642 D73 2.83192 0.00000 -0.00003 0.00000 -0.00003 2.83190 D74 -0.30744 0.00000 0.00000 0.00000 0.00000 -0.30744 D75 -0.32086 0.00000 0.00000 0.00002 0.00002 -0.32084 D76 2.82296 0.00000 0.00002 0.00002 0.00005 2.82300 D77 3.13263 0.00000 0.00004 0.00001 0.00006 3.13269 D78 -0.02741 0.00000 0.00003 0.00001 0.00003 -0.02738 D79 -0.01117 0.00000 0.00002 0.00001 0.00003 -0.01114 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13628 0.00000 -0.00005 0.00000 -0.00005 -3.13633 D82 -0.00128 0.00000 -0.00002 -0.00001 -0.00004 -0.00132 D83 0.00750 0.00000 -0.00002 0.00000 -0.00002 0.00747 D84 -3.14069 0.00000 0.00000 -0.00001 -0.00001 -3.14070 D85 0.00728 0.00000 0.00000 -0.00001 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3.13879 0.00000 0.00004 0.00001 0.00005 3.13884 D105 -0.02210 0.00000 0.00007 0.00000 0.00007 -0.02204 D106 3.10877 0.00000 0.00006 -0.00001 0.00005 3.10882 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 -0.00001 -0.00002 -0.00195 D109 3.13913 0.00000 -0.00001 0.00000 -0.00002 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00215 0.00000 -0.00004 -0.00001 -0.00005 0.00210 D112 -3.13745 0.00000 -0.00003 0.00000 -0.00003 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00065 0.00000 0.00004 0.00000 0.00004 0.00069 D115 -0.00081 0.00000 0.00000 -0.00001 0.00000 -0.00082 D116 3.14025 0.00000 0.00003 0.00000 0.00002 3.14027 D117 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 -0.00003 0.00000 -0.00003 -3.14038 D120 0.00011 0.00000 -0.00004 0.00000 -0.00004 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00068 0.00000 0.00001 0.00001 0.00002 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00874 D124 -3.13980 0.00000 0.00002 0.00001 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001206 0.000006 NO RMS Displacement 0.000239 0.000004 NO Predicted change in Energy=-3.531072D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992820 7.928374 6.678003 2 9 0 -2.006125 10.812804 2.835735 3 9 0 2.412824 9.468064 0.000676 4 8 0 1.072957 8.393336 4.472277 5 7 0 1.117086 11.170542 5.083921 6 7 0 2.152904 10.907453 5.912646 7 7 0 2.697823 12.553138 4.460789 8 7 0 -0.511530 7.358148 6.486439 9 7 0 3.790057 4.280638 11.977648 10 6 0 3.071609 11.761096 5.500513 11 6 0 1.462078 12.146997 4.227097 12 6 0 -0.104728 10.396374 5.145732 13 6 0 -0.064378 9.169141 4.194007 14 6 0 -1.365303 8.319901 4.372673 15 6 0 -1.374306 7.104761 3.433972 16 6 0 -1.499568 7.859689 5.800850 17 6 0 -2.209179 7.235955 8.041043 18 6 0 -0.890980 7.007017 7.765566 19 6 0 2.997930 4.743108 11.267732 20 6 0 0.109631 6.428507 8.681396 21 6 0 -0.108222 6.397977 10.064278 22 6 0 0.833033 5.842884 10.916218 23 6 0 2.017502 5.315204 10.389177 24 6 0 2.251048 5.347869 9.010028 25 6 0 1.300318 5.901804 8.167068 26 6 0 0.062941 9.652250 2.751881 27 6 0 1.188428 9.324833 1.997798 28 6 0 1.313941 9.798791 0.702168 29 6 0 0.353947 10.599533 0.106119 30 6 0 -0.774559 10.932300 0.847021 31 6 0 -0.898488 10.457772 2.141550 32 1 0 4.043284 11.818682 5.970374 33 1 0 0.791277 12.526662 3.469928 34 1 0 0.903443 7.945387 5.320773 35 1 0 -2.219716 8.957733 4.136405 36 1 0 -2.757662 7.022478 8.946320 37 1 0 -1.011232 6.825221 10.486101 38 1 0 0.658567 5.824742 11.985788 39 1 0 3.169537 4.939107 8.604679 40 1 0 1.474922 5.923355 7.097877 41 1 0 1.961454 8.704502 2.430873 42 1 0 0.486561 10.952841 -0.909176 43 1 0 -1.557644 11.555721 0.432484 44 1 0 -0.946374 11.045117 4.901534 45 1 0 -0.209510 10.061783 6.178127 46 1 0 -0.495459 6.482363 3.615086 47 1 0 -2.271201 6.503845 3.600355 48 1 0 -1.365481 7.427209 2.390412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904746 0.000000 3 F 8.728020 5.419686 0.000000 4 O 4.648867 4.244154 4.790147 0.000000 5 N 5.472118 3.864811 5.515138 2.844104 0.000000 6 N 5.994929 5.174347 6.090221 3.092206 1.352376 7 N 7.660803 5.272256 5.430610 4.465902 2.190569 8 N 2.553166 5.243673 7.420830 2.763885 4.376505 9 N 9.348777 12.642764 13.124557 8.979281 10.106384 10 C 7.270044 5.812373 5.995015 4.048912 2.083858 11 C 6.606803 3.967920 5.093450 3.781733 1.344110 12 C 4.096334 3.020730 5.802709 2.419224 1.447752 13 C 4.035532 2.883906 4.879539 1.404577 2.488656 14 C 2.848974 2.997898 5.891254 2.441398 3.846333 15 C 3.717750 3.808761 5.631614 2.954251 5.045784 16 C 1.733181 4.215376 7.178837 2.944107 4.280492 17 C 1.717968 6.319043 9.539010 4.984780 5.940503 18 C 2.539572 6.326990 8.790074 4.077337 5.344014 19 C 8.191497 11.531710 12.231685 7.950339 9.115316 20 C 3.986024 7.607249 9.481482 4.743967 6.036861 21 C 4.704241 8.680125 10.819297 6.053685 7.005905 22 C 6.078560 9.902279 11.609768 6.934460 7.904449 23 C 6.760533 10.171906 11.194797 6.736228 7.952450 24 C 6.292496 9.279598 9.908108 5.590523 7.113628 25 C 4.975474 7.967032 8.980303 4.462163 6.107288 26 C 5.265346 2.373805 3.622844 2.358975 2.975709 27 C 6.429406 3.622342 2.346946 2.646520 3.596649 28 C 7.599819 4.074698 1.344996 4.030769 4.595673 29 C 7.843826 3.614724 2.351661 4.944453 5.068229 30 C 6.924205 2.342225 3.608281 4.796054 4.646117 31 C 5.600311 1.354547 4.065422 3.685211 3.637049 32 H 8.071060 6.887169 6.619751 4.774949 3.125463 33 H 6.764273 3.341402 4.901036 4.262445 2.133117 34 H 4.125922 4.781535 5.735871 0.974340 3.240890 35 H 2.849033 2.275665 6.230980 3.357536 4.114433 36 H 2.453815 7.229843 10.617879 6.047309 6.865729 37 H 4.432296 8.684396 11.342527 6.555067 7.252248 38 H 6.777202 10.756617 12.648878 7.951241 8.742058 39 H 7.114945 9.724634 9.752586 5.779627 7.445741 40 H 4.914989 7.361403 7.988422 3.627141 5.631788 41 H 6.571554 4.511157 2.587010 2.248018 3.719271 42 H 8.877994 4.500828 2.596706 5.987902 6.030105 43 H 7.363687 2.555127 4.506593 5.765472 5.379443 44 H 4.130118 2.333360 6.147334 3.360640 2.075298 45 H 3.542334 3.868261 6.737213 2.708941 2.046091 46 H 4.208233 4.652120 5.516926 2.616586 5.170764 47 H 3.467266 4.384294 6.609415 3.938758 5.954789 48 H 4.613333 3.474333 4.914419 3.348663 5.237430 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.475044 6.433593 0.000000 9 N 9.131220 11.230778 7.624178 0.000000 10 C 1.320067 1.359439 5.761674 9.921022 0.000000 11 C 2.203358 1.321600 5.650915 11.285837 2.088325 12 C 2.438496 3.602092 3.345714 9.962260 3.475263 13 C 3.300271 4.376341 2.955484 9.966904 4.273126 14 C 4.630845 5.868309 2.474248 10.036385 5.727131 15 C 5.748522 6.879055 3.182160 10.375004 6.761524 16 C 4.758352 6.437570 1.302994 8.884962 6.017212 17 C 6.085864 8.072751 2.305154 7.760256 7.403912 18 C 5.283176 7.386509 1.379653 6.861987 6.590436 19 C 8.209151 10.364415 6.481937 1.159881 9.083963 20 C 5.648177 7.875491 2.463313 5.387406 6.879523 21 C 6.533308 8.784018 3.726328 4.831220 7.726727 22 C 7.240694 9.496184 4.871018 3.508736 8.328644 23 C 7.164559 9.380634 5.079467 2.595287 8.158412 24 C 6.364934 8.532941 4.247536 3.509172 7.356595 25 C 5.555704 7.741431 2.868492 4.831924 6.676772 26 C 3.991732 4.275292 4.420390 11.307536 4.588496 27 C 4.331390 4.332037 5.187061 11.480843 4.663771 28 C 5.392780 4.860945 6.538109 12.795217 5.473952 29 C 6.086610 5.317281 7.208613 13.880506 6.150967 30 C 5.850745 5.267245 6.681825 13.746678 6.093841 31 C 4.871794 4.764754 5.351212 12.525504 5.361246 32 H 2.099335 2.151404 6.396016 9.642279 1.080850 33 H 3.231523 2.148819 6.124556 12.221738 3.147901 34 H 3.268839 5.019038 1.925039 8.128770 4.392367 35 H 5.106491 6.100357 3.316509 10.930584 6.141479 36 H 6.957721 8.970535 3.347955 7.718760 8.264895 37 H 6.898758 9.103324 4.065835 5.634889 8.117176 38 H 8.059159 10.298324 5.827804 3.491497 9.117119 39 H 6.625838 8.681463 4.887632 3.492212 7.495663 40 H 5.167753 7.239043 2.525565 5.645399 6.259409 41 H 4.124608 4.413026 4.937199 10.679666 4.471901 42 H 7.022536 6.023882 8.283304 14.882929 6.958438 43 H 6.649857 5.943995 7.440722 14.656586 6.867102 44 H 3.262947 3.968444 4.036677 10.874895 4.124996 45 H 2.523220 4.196270 2.737867 9.113320 3.756670 46 H 5.645710 6.911337 3.001987 9.651200 6.644083 47 H 6.656663 7.875626 3.486510 10.576413 7.732716 48 H 6.074313 6.860907 4.184667 11.331177 6.938521 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346459 1.553547 0.000000 14 C 4.760456 2.549197 1.563821 0.000000 15 C 5.839372 3.921309 2.560318 1.535515 0.000000 16 C 5.443258 2.968085 2.521187 1.506490 2.487513 17 C 7.220987 4.774912 4.810100 3.917142 4.683943 18 C 6.669112 4.355395 4.256065 3.668838 4.359572 19 C 10.331842 8.891838 8.888480 8.909158 9.276942 20 C 7.373671 5.318913 5.260990 4.931318 5.494984 21 C 8.342047 6.338712 6.491637 6.137460 6.787008 22 C 9.213136 7.410274 7.553638 7.333913 7.902448 23 C 9.217002 7.603674 7.587304 7.527941 7.942403 24 C 8.350273 6.780108 6.569428 6.589085 6.879119 25 C 7.385931 5.594978 5.321945 5.229739 5.568027 26 C 3.218324 2.512441 1.526215 2.538110 3.003436 27 C 3.606836 3.567904 2.533199 3.629251 3.682244 28 C 4.238058 4.702657 3.806462 4.778919 4.684786 29 C 4.539279 5.064519 4.351073 5.133812 5.125904 30 C 4.231188 4.383470 3.849078 4.427621 4.658547 31 C 3.574249 3.107883 2.562984 3.125111 3.624836 32 H 3.132001 4.461950 5.200811 6.636786 7.616079 33 H 1.080474 2.854693 3.539687 4.812756 5.838497 34 H 4.377412 2.656009 1.924540 2.487240 3.074867 35 H 4.871883 2.749837 2.166448 1.092096 2.154445 36 H 8.144813 5.732861 5.869108 4.953808 5.683874 37 H 8.579843 6.488021 6.780925 6.303447 7.067000 38 H 10.040609 8.262493 8.509965 8.263255 8.882825 39 H 8.604204 7.243402 6.914146 7.064306 7.216147 40 H 6.853851 5.129723 4.619202 4.608367 4.789365 41 H 3.914917 3.808149 2.725532 3.871152 3.833103 42 H 5.362736 6.109107 5.433930 6.185443 6.093725 43 H 4.885429 5.066533 4.698368 5.102216 5.371553 44 H 2.733065 1.090353 2.190388 2.807490 4.226496 45 H 3.308904 1.090307 2.180506 2.762186 4.198942 46 H 6.024499 4.220786 2.782042 2.169589 1.092042 47 H 6.795244 4.715249 3.510882 2.171448 1.092339 48 H 5.800423 4.242314 2.824916 2.173996 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226553 1.365997 0.000000 19 C 7.734815 6.613606 5.702110 0.000000 20 C 3.596574 2.537500 1.474666 4.227526 0.000000 21 C 4.716912 3.034750 2.503540 3.719553 1.400270 22 C 5.972898 4.411613 3.775451 2.453538 2.420887 23 C 6.316402 5.202677 4.266712 1.435406 2.792119 24 C 5.538518 4.939375 3.764810 2.453730 2.421042 25 C 4.155919 3.756649 2.486863 3.720024 1.399887 26 C 3.866643 6.243096 5.748414 10.258341 6.749359 27 C 4.882128 7.240715 6.554644 10.497532 7.363626 28 C 6.137793 8.534610 7.908683 11.833295 8.745127 29 C 6.585759 8.991456 8.551207 12.879051 9.539000 30 C 5.874266 8.214320 7.955355 12.693659 9.079833 31 C 4.527892 6.848505 6.598282 11.451055 7.747313 32 H 6.813631 8.023861 7.121924 8.900478 7.202586 33 H 5.697526 7.608509 7.193676 11.236493 8.050561 34 H 2.451995 4.194231 3.174509 7.071618 3.771584 35 H 2.120069 4.267415 4.329162 9.789929 5.699104 36 H 3.489657 1.079784 2.208828 6.611454 2.940129 37 H 4.822880 2.753560 2.729253 4.584705 2.161175 38 H 6.859446 5.077056 4.648563 2.675473 3.403655 39 H 6.179951 5.875693 4.633374 2.675765 3.404000 40 H 3.778790 4.023068 2.686563 4.593498 2.150983 41 H 4.903991 7.143166 6.283056 9.739456 6.904958 42 H 7.650931 10.059258 9.629035 13.897656 10.610879 43 H 6.517928 8.773542 8.655013 13.585564 9.854576 44 H 3.355853 5.095185 4.950960 9.787815 6.059340 45 H 2.579884 3.931213 3.509411 8.029947 4.423675 46 H 2.771792 4.805604 4.202165 8.590213 5.102600 47 H 2.697389 4.501060 4.416693 9.468506 5.611685 48 H 3.440365 5.716470 5.412393 10.249418 6.538336 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399708 0.000000 24 C 2.789323 2.426801 1.399165 0.000000 25 C 2.414452 2.789202 2.407534 1.386115 0.000000 26 C 8.005669 9.042163 8.997698 7.904424 6.702328 27 C 8.678472 9.580631 9.337009 8.131222 7.056170 28 C 10.061668 10.963908 10.697462 9.471505 8.420892 29 C 10.818114 11.820045 11.680446 10.509927 9.377802 30 C 10.293780 11.396281 11.419287 10.342865 9.121080 31 C 8.937341 10.064301 10.147530 9.121770 7.867557 32 H 7.961098 8.395072 8.119411 7.370415 6.881770 33 H 9.047393 10.006091 10.069000 9.184700 8.137014 34 H 5.091049 5.977832 5.817878 4.708900 3.526349 35 H 6.793411 8.061478 8.385654 7.534657 6.162434 36 H 2.942680 4.262046 5.272458 5.281624 4.281396 37 H 1.084389 2.133377 3.385672 3.873478 3.402040 38 H 2.146803 1.083858 2.157660 3.408599 3.873035 39 H 3.873297 3.408705 2.157097 1.083981 2.147619 40 H 3.395754 3.872754 3.390708 2.142400 1.083568 41 H 8.238476 9.025700 8.650150 7.391626 6.418423 42 H 11.896102 12.886879 12.719258 11.529082 10.418895 43 H 11.021551 12.176227 12.282567 11.252459 9.997925 44 H 6.996594 8.148984 8.469397 7.717634 6.493459 45 H 5.341900 6.429270 6.724770 6.024533 4.851896 46 H 6.461358 7.448513 7.318849 6.159203 4.927718 47 H 6.817036 7.974646 8.117509 7.145039 5.828642 48 H 7.843994 8.946112 8.937863 7.824466 6.542408 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394091 1.384320 32 H 5.558350 5.490978 6.267636 7.034701 7.088444 33 H 3.050952 3.546351 3.921091 3.901320 3.445791 34 H 3.196722 3.609190 4.993508 5.876993 5.634874 35 H 2.758584 4.040279 4.998809 5.055932 4.099688 36 H 7.296752 8.315914 9.604785 10.031280 9.209672 37 H 8.304463 9.117996 10.486843 11.128934 10.480266 38 H 10.013472 10.596760 11.980928 12.806949 12.337468 39 H 8.131414 8.173754 9.460942 10.592142 10.566717 40 H 5.897968 6.137014 7.479974 8.485747 8.320030 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868847 3.377208 2.162172 1.083382 44 H 2.753145 3.993550 4.929201 4.988525 4.059720 45 H 3.461374 4.469057 5.690007 6.121759 5.431185 46 H 3.332434 3.678415 4.770504 5.475895 5.248049 47 H 4.010060 4.742910 5.666515 5.989636 5.425127 48 H 2.668681 3.205866 3.956497 4.270605 3.875166 31 32 33 34 35 31 C 0.000000 32 H 6.397897 0.000000 33 H 2.983320 4.162814 0.000000 34 H 4.434692 5.028220 4.942296 0.000000 35 H 2.824041 7.125563 4.716728 3.490228 0.000000 36 H 7.846188 8.838139 8.537089 5.234505 5.212473 37 H 9.101630 8.418704 9.218577 5.621509 6.806371 38 H 10.990832 9.141598 10.837583 6.998537 8.928211 39 H 9.422129 7.418325 9.465346 4.995692 8.072104 40 H 7.124548 6.528600 7.565253 2.751963 5.623888 41 H 3.367037 5.153659 4.130116 3.169727 4.522737 42 H 3.386796 7.792828 4.663295 6.930428 6.063191 43 H 2.135623 7.880849 3.960584 6.556434 4.572408 44 H 2.822193 5.161154 2.695162 3.633994 2.562030 45 H 4.114055 4.606095 3.796254 2.540246 3.070583 46 H 4.258829 7.390796 6.181449 2.647023 3.061420 47 H 4.432380 8.587037 6.757966 3.887961 2.512283 48 H 3.076415 7.833001 5.641045 3.742130 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726897 2.457284 0.000000 39 H 6.291966 4.957418 4.303628 0.000000 40 H 4.747587 4.298184 4.956595 2.472027 0.000000 41 H 8.218900 8.789497 10.064141 7.331681 5.454578 42 H 11.095204 12.212001 13.878295 11.570514 9.507128 43 H 9.719863 11.124361 13.085661 11.528685 9.238369 44 H 5.985206 6.999938 8.945099 8.242412 6.076104 45 H 4.836667 5.447636 7.241201 6.599085 4.561780 46 H 5.816472 6.898871 8.475429 6.380428 4.040386 47 H 5.393048 7.007446 8.908434 7.556010 5.157816 48 H 6.714306 8.125766 9.936594 8.085428 5.699973 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950460 2.518390 0.000000 44 H 4.476395 5.985496 4.539468 0.000000 45 H 4.538415 7.176932 6.087834 1.771893 0.000000 46 H 3.518051 6.435720 6.082446 4.762038 4.411711 47 H 4.911817 6.909029 6.005499 4.906260 4.853287 48 H 3.563932 5.171791 4.573294 4.423872 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318852 0.0729688 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651758517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227190813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000134 -0.000100 0.000119 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3661 3473. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3663 3566. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 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 0.000000409 0.000002207 0.000001113 2 9 0.000000178 0.000001894 0.000001491 3 9 -0.000001999 -0.000000592 -0.000000621 4 8 -0.000001072 -0.000000409 0.000000565 5 7 0.000001426 -0.000001716 0.000001966 6 7 0.000002171 -0.000001707 -0.000000335 7 7 0.000003154 -0.000001837 0.000000274 8 7 0.000000633 -0.000000249 -0.000000410 9 7 -0.000001602 -0.000001992 -0.000003134 10 6 0.000000780 -0.000000831 -0.000001547 11 6 0.000002206 0.000000981 -0.000000721 12 6 0.000001515 0.000000484 0.000000011 13 6 -0.000000036 -0.000000533 0.000000698 14 6 -0.000000258 0.000002117 0.000000852 15 6 -0.000002228 0.000000455 -0.000000223 16 6 -0.000001753 0.000002833 -0.000000090 17 6 0.000000224 0.000000588 0.000000464 18 6 -0.000000230 0.000001534 0.000001928 19 6 0.000002257 -0.000004255 -0.000000280 20 6 -0.000000388 -0.000000352 0.000000440 21 6 0.000000571 0.000000214 0.000000321 22 6 -0.000000943 -0.000000707 -0.000000357 23 6 0.000000064 -0.000001398 -0.000000695 24 6 -0.000000628 -0.000001462 -0.000002819 25 6 0.000000092 -0.000002130 -0.000000695 26 6 -0.000001167 0.000000837 -0.000000335 27 6 -0.000001378 -0.000000105 0.000000406 28 6 -0.000000120 0.000000215 -0.000000780 29 6 -0.000001292 0.000000820 0.000000249 30 6 -0.000000492 0.000001284 0.000000751 31 6 0.000000923 0.000000756 0.000000670 32 1 0.000002002 -0.000002719 -0.000001202 33 1 0.000001563 0.000000067 -0.000000011 34 1 -0.000000153 -0.000000372 -0.000000556 35 1 -0.000000248 0.000001330 0.000001405 36 1 0.000000729 0.000001336 0.000000743 37 1 0.000000934 0.000000236 0.000000229 38 1 0.000000816 -0.000001185 -0.000000215 39 1 -0.000000783 -0.000002290 -0.000001720 40 1 -0.000000767 -0.000000705 -0.000000952 41 1 -0.000000934 -0.000000514 -0.000000565 42 1 -0.000000986 0.000000723 0.000000286 43 1 -0.000000231 0.000001864 0.000001141 44 1 0.000001612 0.000001108 0.000000665 45 1 0.000001372 0.000000196 0.000000436 46 1 -0.000002021 0.000000842 0.000000176 47 1 -0.000001801 0.000001802 0.000000603 48 1 -0.000002120 0.000001338 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002192 RMS 0.000000387 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 DE= -3.22D-09 DEPred=-3.53D-09 R= 9.12D-01 Trust test= 9.12D-01 RLast= 6.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00176 0.00304 0.00335 0.00419 Eigenvalues --- 0.00584 0.00707 0.00869 0.00888 0.01039 Eigenvalues --- 0.01192 0.01445 0.01538 0.01752 0.01795 Eigenvalues --- 0.01905 0.01932 0.02032 0.02075 0.02107 Eigenvalues --- 0.02138 0.02154 0.02199 0.02221 0.02306 Eigenvalues --- 0.02317 0.02348 0.02491 0.02501 0.02629 Eigenvalues --- 0.02696 0.03154 0.03202 0.03525 0.03911 Eigenvalues --- 0.04426 0.04578 0.04969 0.05047 0.05299 Eigenvalues --- 0.05384 0.05406 0.05485 0.06036 0.06695 Eigenvalues --- 0.07133 0.08036 0.08260 0.08512 0.09723 Eigenvalues --- 0.10565 0.11522 0.11918 0.12959 0.13257 Eigenvalues --- 0.13730 0.14427 0.14760 0.15164 0.15302 Eigenvalues --- 0.15511 0.15655 0.15807 0.15921 0.16435 Eigenvalues --- 0.16713 0.17290 0.17785 0.18818 0.19008 Eigenvalues --- 0.20362 0.20828 0.21028 0.21671 0.21839 Eigenvalues --- 0.22179 0.22457 0.22635 0.23095 0.23495 Eigenvalues --- 0.23966 0.24706 0.24828 0.25322 0.26178 Eigenvalues --- 0.26790 0.27641 0.28208 0.29087 0.29522 Eigenvalues --- 0.30221 0.31254 0.31976 0.32162 0.33163 Eigenvalues --- 0.34182 0.34301 0.34371 0.34518 0.34737 Eigenvalues --- 0.35041 0.35333 0.35396 0.35467 0.35500 Eigenvalues --- 0.35575 0.35628 0.35984 0.36280 0.36329 Eigenvalues --- 0.36519 0.36920 0.37661 0.38434 0.39018 Eigenvalues --- 0.39888 0.40972 0.42512 0.43087 0.43386 Eigenvalues --- 0.44577 0.45182 0.45930 0.46210 0.46907 Eigenvalues --- 0.47824 0.47983 0.48555 0.49341 0.50031 Eigenvalues --- 0.51198 0.52460 0.53447 0.54221 0.58791 Eigenvalues --- 0.60095 0.60795 1.29252 Eigenvalue 1 is 9.17D-07 Eigenvector: D66 D64 D68 D65 D63 1 0.28639 0.28562 0.26274 0.25233 0.25156 D67 A85 D81 D16 D15 1 0.22868 0.20857 0.15031 -0.14826 -0.13389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-6.69643997D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09818 0.02558 0.01822 0.01019 0.84783 Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 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1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15174 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0.00003 -2.84761 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13761 0.00000 0.00001 0.00000 0.00001 3.13762 D71 3.10452 0.00000 -0.00001 0.00000 -0.00001 3.10451 D72 -0.02642 0.00000 0.00001 0.00000 0.00001 -0.02641 D73 2.83190 0.00000 0.00000 -0.00001 0.00000 2.83189 D74 -0.30744 0.00000 0.00000 -0.00001 -0.00001 -0.30745 D75 -0.32084 0.00000 -0.00002 -0.00001 -0.00002 -0.32087 D76 2.82300 0.00000 -0.00002 -0.00001 -0.00003 2.82298 D77 3.13269 0.00000 -0.00001 0.00000 -0.00001 3.13268 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02738 D79 -0.01114 0.00000 -0.00001 0.00000 -0.00001 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00132 0.00000 0.00001 0.00000 0.00001 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14070 0.00000 0.00001 0.00000 0.00001 -3.14069 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13922 0.00000 0.00001 0.00000 0.00001 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 0.00000 -0.00001 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00180 0.00000 -0.00001 0.00000 0.00000 0.00179 D104 3.13884 0.00000 -0.00001 0.00000 -0.00001 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00001 0.00000 0.00001 3.10883 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.303768D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992842 7.928314 6.677982 2 9 0 -2.006147 10.812788 2.835726 3 9 0 2.412820 9.468097 0.000673 4 8 0 1.072942 8.393328 4.472264 5 7 0 1.117111 11.170513 5.083937 6 7 0 2.152910 10.907391 5.912674 7 7 0 2.697893 12.553073 4.460837 8 7 0 -0.511529 7.358182 6.486443 9 7 0 3.790073 4.280690 11.977653 10 6 0 3.071641 11.761015 5.500561 11 6 0 1.462140 12.146967 4.227123 12 6 0 -0.104724 10.396377 5.145722 13 6 0 -0.064387 9.169141 4.193999 14 6 0 -1.365317 8.319912 4.372671 15 6 0 -1.374335 7.104771 3.433966 16 6 0 -1.499577 7.859696 5.800847 17 6 0 -2.209194 7.235902 8.041021 18 6 0 -0.890981 7.007023 7.765563 19 6 0 2.997944 4.743148 11.267733 20 6 0 0.109636 6.428528 8.681395 21 6 0 -0.108230 6.397979 10.064275 22 6 0 0.833026 5.842887 10.916216 23 6 0 2.017513 5.315241 10.389179 24 6 0 2.251074 5.347933 9.010031 25 6 0 1.300339 5.901857 8.167071 26 6 0 0.062929 9.652253 2.751873 27 6 0 1.188423 9.324851 1.997794 28 6 0 1.313932 9.798809 0.702163 29 6 0 0.353927 10.599535 0.106110 30 6 0 -0.774585 10.932289 0.847010 31 6 0 -0.898508 10.457765 2.141541 32 1 0 4.043311 11.818569 5.970435 33 1 0 0.791361 12.526652 3.469945 34 1 0 0.903436 7.945394 5.320770 35 1 0 -2.219730 8.957746 4.136412 36 1 0 -2.757681 7.022386 8.946286 37 1 0 -1.011253 6.825199 10.486094 38 1 0 0.658548 5.824722 11.985784 39 1 0 3.169576 4.939199 8.604686 40 1 0 1.474954 5.923431 7.097881 41 1 0 1.961457 8.704533 2.430872 42 1 0 0.486537 10.952841 -0.909186 43 1 0 -1.557679 11.555698 0.432471 44 1 0 -0.946347 11.045143 4.901505 45 1 0 -0.209536 10.061791 6.178115 46 1 0 -0.495479 6.482380 3.615062 47 1 0 -2.271221 6.503848 3.600366 48 1 0 -1.365534 7.427220 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904762 0.000000 3 F 8.728033 5.419685 0.000000 4 O 4.648874 4.244153 4.790149 0.000000 5 N 5.472161 3.864862 5.515130 2.844091 0.000000 6 N 5.994945 5.174391 6.090228 3.092188 1.352375 7 N 7.660848 5.272340 5.430600 4.465879 2.190570 8 N 2.553166 5.243655 7.420833 2.763872 4.376455 9 N 9.348776 12.642757 13.124559 8.979278 10.106320 10 C 7.270067 5.812436 5.995022 4.048889 2.083857 11 C 6.606861 3.968002 5.093429 3.781716 1.344112 12 C 4.096386 3.020744 5.802695 2.419224 1.447751 13 C 4.035551 2.883906 4.879540 1.404577 2.488657 14 C 2.848973 2.997882 5.891266 2.441397 3.846333 15 C 3.717718 3.808735 5.631638 2.954252 5.045787 16 C 1.733181 4.215366 7.178845 2.944104 4.280481 17 C 1.717969 6.319054 9.539020 4.984784 5.940523 18 C 2.539573 6.326985 8.790080 4.077334 5.343987 19 C 8.191497 11.531704 12.231687 7.950336 9.115256 20 C 3.986025 7.607242 9.481486 4.743963 6.036815 21 C 4.704243 8.680124 10.819307 6.053691 7.005877 22 C 6.078561 9.902279 11.609779 6.934466 7.904416 23 C 6.760532 10.171898 11.194799 6.736224 7.952392 24 C 6.292494 9.279581 9.908100 5.590506 7.113546 25 C 4.975472 7.967015 8.980297 4.462144 6.107211 26 C 5.265362 2.373805 3.622844 2.358976 2.975724 27 C 6.429421 3.622342 2.346947 2.646521 3.596642 28 C 7.599833 4.074698 1.344996 4.030771 4.595677 29 C 7.843837 3.614723 2.351661 4.944455 5.068256 30 C 6.924216 2.342225 3.608281 4.796056 4.646161 31 C 5.600326 1.354548 4.065421 3.685211 3.637089 32 H 8.071069 6.887230 6.619765 4.774922 3.125461 33 H 6.764348 3.341499 4.900994 4.262429 2.133119 34 H 4.125930 4.781534 5.735878 0.974340 3.240855 35 H 2.849037 2.275650 6.230996 3.357537 4.114443 36 H 2.453816 7.229862 10.617890 6.047316 6.865764 37 H 4.432300 8.684401 11.342541 6.555078 7.252240 38 H 6.777206 10.756624 12.648895 7.951254 8.742040 39 H 7.114942 9.724611 9.752571 5.779601 7.445641 40 H 4.914985 7.361375 7.988405 3.627102 5.631687 41 H 6.571570 4.511156 2.587011 2.248019 3.719238 42 H 8.878004 4.500828 2.596704 5.987903 6.030135 43 H 7.363696 2.555127 4.506594 5.765473 5.379498 44 H 4.130211 2.333369 6.147294 3.360640 2.075296 45 H 3.542370 3.868252 6.737212 2.708957 2.046090 46 H 4.208209 4.652088 5.516930 2.616575 5.170748 47 H 3.467212 4.384279 6.609448 3.938752 5.954791 48 H 4.613300 3.474301 4.914464 3.348681 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474967 6.433534 0.000000 9 N 9.131124 11.230659 7.624180 0.000000 10 C 1.320067 1.359437 5.761597 9.920893 0.000000 11 C 2.203360 1.321600 5.650872 11.285756 2.088324 12 C 2.438496 3.602092 3.345691 9.962245 3.475261 13 C 3.300267 4.376344 2.955471 9.966899 4.273124 14 C 4.630829 5.868313 2.474250 10.036389 5.727122 15 C 5.748510 6.879062 3.182180 10.375024 6.761518 16 C 4.758320 6.437559 1.302995 8.884965 6.017183 17 C 6.085856 8.072764 2.305154 7.760254 7.403905 18 C 5.283119 7.386467 1.379654 6.861986 6.590375 19 C 8.209058 10.364304 6.481940 1.159880 9.083841 20 C 5.648097 7.875420 2.463315 5.387405 6.879433 21 C 6.533249 8.783964 3.726329 4.831220 7.726657 22 C 7.240630 9.496117 4.871020 3.508737 8.328563 23 C 7.164466 9.380531 5.079469 2.595287 8.158295 24 C 6.364812 8.532811 4.247537 3.509174 7.356449 25 C 5.555587 7.741317 2.868494 4.831924 6.676639 26 C 3.991749 4.275319 4.420382 11.307533 4.588520 27 C 4.331392 4.332032 5.187060 11.480842 4.663773 28 C 5.392797 4.860962 6.538108 12.795217 5.473976 29 C 6.086649 5.317343 7.208608 13.880505 6.151024 30 C 5.850795 5.267332 6.681814 13.746675 6.093913 31 C 4.871833 4.764824 5.351199 12.525499 5.361301 32 H 2.099332 2.151403 6.395926 9.642116 1.080850 33 H 3.231524 2.148821 6.124529 12.221672 3.147901 34 H 3.268786 5.018991 1.925029 8.128765 4.392312 35 H 5.106486 6.100380 3.316504 10.930583 6.141484 36 H 6.957728 8.970565 3.347953 7.718754 8.264903 37 H 6.898724 9.103297 4.065834 5.634891 8.117133 38 H 8.059113 10.298274 5.827807 3.491496 9.117056 39 H 6.625697 8.681305 4.887634 3.492213 7.495489 40 H 5.167611 7.238904 2.525566 5.645400 6.259251 41 H 4.124583 4.412977 4.937203 10.679665 4.471865 42 H 7.022581 6.023951 8.283299 14.882928 6.958503 43 H 6.649917 5.944105 7.440708 14.656582 6.867189 44 H 3.262948 3.968440 4.036679 10.874896 4.124993 45 H 2.523222 4.196269 2.737839 9.113322 3.756670 46 H 5.645681 6.911315 3.002018 9.651233 6.644053 47 H 6.656643 7.875635 3.486523 10.576420 7.732705 48 H 6.074324 6.860940 4.184688 11.331206 6.938542 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346466 1.553548 0.000000 14 C 4.760468 2.549198 1.563820 0.000000 15 C 5.839386 3.921312 2.560320 1.535518 0.000000 16 C 5.443259 2.968089 2.521185 1.506490 2.487514 17 C 7.221016 4.774950 4.810113 3.917142 4.683924 18 C 6.669090 4.355397 4.256064 3.668840 4.359578 19 C 10.331768 8.891825 8.888476 8.909162 9.276961 20 C 7.373626 5.318905 5.260986 4.931321 5.494997 21 C 8.342019 6.338719 6.491641 6.137463 6.787016 22 C 9.213098 7.410279 7.553643 7.333917 7.902459 23 C 9.216933 7.603661 7.587299 7.527945 7.942420 24 C 8.350180 6.780077 6.569411 6.589086 6.879141 25 C 7.385849 5.594949 5.321928 5.229740 5.568049 26 C 3.218347 2.512438 1.526215 2.538111 3.003438 27 C 3.606823 3.567891 2.533199 3.629260 3.682264 28 C 4.238060 4.702647 3.806463 4.778927 4.684801 29 C 4.539320 5.064516 4.351074 5.133811 5.125903 30 C 4.231258 4.383474 3.849079 4.427614 4.658534 31 C 3.574313 3.107888 2.562985 3.125103 3.624822 32 H 3.132000 4.461947 5.200805 6.636770 7.616065 33 H 1.080474 2.854693 3.539695 4.812779 5.838521 34 H 4.377377 2.656002 1.924539 2.487247 3.074885 35 H 4.871912 2.749839 2.166450 1.092095 2.154446 36 H 8.144859 5.732912 5.869125 4.953808 5.683847 37 H 8.579838 6.488041 6.780935 6.303449 7.067001 38 H 10.040586 8.262509 8.509976 8.263262 8.882834 39 H 8.604087 7.243360 6.914123 7.064307 7.216175 40 H 6.853745 5.129673 4.619171 4.608366 4.789394 41 H 3.914868 3.808130 2.725531 3.871168 3.833137 42 H 5.362780 6.109105 5.433930 6.185442 6.093722 43 H 4.885518 5.066541 4.698368 5.102204 5.371530 44 H 2.733060 1.090353 2.190388 2.807506 4.226509 45 H 3.308902 1.090307 2.180507 2.762173 4.198938 46 H 6.024487 4.220780 2.782031 2.169588 1.092042 47 H 6.795264 4.715254 3.510884 2.171452 1.092338 48 H 5.800456 4.242323 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613605 5.702111 0.000000 20 C 3.596577 2.537499 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972901 4.411614 3.775450 2.453540 2.420886 23 C 6.316404 5.202675 4.266711 1.435407 2.792119 24 C 5.538519 4.939372 3.764810 2.453731 2.421042 25 C 4.155921 3.756646 2.486863 3.720024 1.399888 26 C 3.866643 6.243107 5.748415 10.258338 6.749357 27 C 4.882134 7.240725 6.554648 10.497531 7.363627 28 C 6.137798 8.534620 7.908687 11.833295 8.745128 29 C 6.585759 8.991464 8.551208 12.879050 9.538998 30 C 5.874261 8.214328 7.955353 12.693657 9.079830 31 C 4.527887 6.848515 6.598280 11.451051 7.747309 32 H 6.813592 8.023838 7.121846 8.900322 7.202475 33 H 5.697541 7.608555 7.193672 11.236434 8.050533 34 H 2.451997 4.194235 3.174506 7.071614 3.771579 35 H 2.120066 4.267415 4.329161 9.789928 5.699102 36 H 3.489657 1.079784 2.208826 6.611449 2.940126 37 H 4.822881 2.753565 2.729251 4.584709 2.161175 38 H 6.859451 5.077059 4.648564 2.675476 3.403655 39 H 6.179952 5.875690 4.633374 2.675765 3.404001 40 H 3.778790 4.023063 2.686563 4.593499 2.150984 41 H 4.904002 7.143177 6.283062 9.739455 6.904961 42 H 7.650931 10.059265 9.629035 13.897655 10.610877 43 H 6.517919 8.773548 8.655008 13.585560 9.854570 44 H 3.355883 5.095259 4.950991 9.787821 6.059357 45 H 2.579875 3.931246 3.509411 8.029950 4.423673 46 H 2.771799 4.805593 4.202182 8.590245 5.102626 47 H 2.697384 4.501019 4.416686 9.468510 5.611686 48 H 3.440366 5.716452 5.412401 10.249445 6.538353 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042169 8.997695 7.904410 6.702314 27 C 8.678480 9.580638 9.337007 8.131210 7.056160 28 C 10.061676 10.963916 10.697461 9.471495 8.420882 29 C 10.818120 11.820051 11.680444 10.509914 9.377790 30 C 10.293784 11.396286 11.419283 10.342851 9.121066 31 C 8.937344 10.064304 10.147524 9.121754 7.867543 32 H 7.961006 8.394966 8.119263 7.370237 6.881611 33 H 9.047380 10.006068 10.068947 9.184625 8.136950 34 H 5.091052 5.977835 5.817873 4.708883 3.526330 35 H 6.793409 8.061477 8.385652 7.534653 6.162431 36 H 2.942682 4.262044 5.272453 5.281617 4.281389 37 H 1.084389 2.133379 3.385674 3.873480 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238485 9.025709 8.650150 7.391615 6.418414 42 H 11.896108 12.886885 12.719256 11.529070 10.418884 43 H 11.021553 12.176230 12.282562 11.252443 9.997910 44 H 6.996626 8.149011 8.469404 7.717622 6.493451 45 H 5.341912 6.429283 6.724770 6.024517 4.851877 46 H 6.461380 7.448538 7.318879 6.159238 4.927753 47 H 6.817028 7.974640 8.117512 7.145052 5.828656 48 H 7.844006 8.946128 8.937887 7.824495 6.542436 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558373 5.490983 6.267665 7.034764 7.088519 33 H 3.050970 3.546325 3.921075 3.901348 3.445862 34 H 3.196725 3.609195 4.993514 5.876997 5.634876 35 H 2.758590 4.040291 4.998821 5.055938 4.099687 36 H 7.296766 8.315926 9.604797 10.031292 9.209685 37 H 8.304473 9.118008 10.486856 11.128944 10.480274 38 H 10.013484 10.596774 11.980943 12.806962 12.337479 39 H 8.131393 8.173735 9.460925 10.592123 10.566697 40 H 5.897942 6.136991 7.479953 8.485724 8.320005 41 H 2.146072 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993518 4.929166 4.988495 4.059700 45 H 3.461372 4.469055 5.690006 6.121757 5.431182 46 H 3.332418 3.678414 4.770498 5.475875 5.248020 47 H 4.010069 4.742935 5.666540 5.989647 5.425125 48 H 2.668695 3.205907 3.956531 4.270613 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397952 0.000000 33 H 2.983389 4.162813 0.000000 34 H 4.434693 5.028157 4.942271 0.000000 35 H 2.824038 7.125561 4.716771 3.490233 0.000000 36 H 7.846204 8.838130 8.537152 5.234510 5.212476 37 H 9.101638 8.418642 9.218586 5.621516 6.806367 38 H 10.990843 9.141511 10.837574 6.998545 8.928212 39 H 9.422108 7.418114 9.465248 4.995669 8.072101 40 H 7.124522 6.528418 7.565167 2.751925 5.623883 41 H 3.367036 5.153625 4.130060 3.169733 4.522754 42 H 3.386796 7.792902 4.663324 6.930432 6.063196 43 H 2.135623 7.880941 3.960680 6.556435 4.572400 44 H 2.822180 5.161151 2.695155 3.633996 2.562050 45 H 4.114050 4.606095 3.796251 2.540253 3.070561 46 H 4.258801 7.390758 6.181444 2.647038 3.061419 47 H 4.432378 8.587014 6.758002 3.887968 2.512293 48 H 3.076402 7.833017 5.641083 3.742160 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336643 0.000000 38 H 4.726899 2.457287 0.000000 39 H 6.291959 4.957421 4.303631 0.000000 40 H 4.747579 4.298185 4.956597 2.472027 0.000000 41 H 8.218911 8.789511 10.064155 7.331662 5.454557 42 H 11.095214 12.212011 13.878308 11.570495 9.507106 43 H 9.719875 11.124367 13.085671 11.528664 9.238343 44 H 5.985296 6.999984 8.945138 8.242386 6.076076 45 H 4.836713 5.447656 7.241225 6.599060 4.561743 46 H 5.816452 6.898886 8.475451 6.380469 4.040428 47 H 5.392995 7.007427 8.908423 7.556032 5.157842 48 H 6.714279 8.125768 9.936609 8.085465 5.700007 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985466 4.539455 0.000000 45 H 4.538413 7.176931 6.087830 1.771893 0.000000 46 H 3.518068 6.435698 6.082410 4.762040 4.411710 47 H 4.911852 6.909040 6.005488 4.906284 4.853277 48 H 3.563991 5.171796 4.573266 4.423879 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729693 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652700623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4228133656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000035 -0.000009 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3671 3570. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2407 74. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 0.000001984 0.000001144 2 9 0.000000460 0.000001850 0.000001199 3 9 -0.000001663 -0.000000631 -0.000000706 4 8 -0.000000674 -0.000000463 0.000000023 5 7 0.000001676 -0.000000364 -0.000000113 6 7 0.000001772 -0.000001162 -0.000000292 7 7 0.000001996 -0.000001361 -0.000000469 8 7 -0.000000170 0.000000281 0.000000103 9 7 -0.000000055 -0.000003181 -0.000001863 10 6 0.000002138 -0.000001903 -0.000000585 11 6 0.000001808 -0.000000333 -0.000000069 12 6 0.000000749 0.000000352 0.000000616 13 6 0.000000100 0.000000275 0.000000127 14 6 -0.000000643 0.000001325 0.000000720 15 6 -0.000001711 0.000001394 0.000000394 16 6 -0.000000644 0.000001362 0.000000597 17 6 0.000000243 0.000001320 0.000000862 18 6 -0.000000009 0.000000387 0.000000443 19 6 0.000000048 -0.000002396 -0.000001730 20 6 -0.000000047 -0.000000226 -0.000000103 21 6 0.000000428 -0.000000378 -0.000000095 22 6 0.000000408 -0.000000959 -0.000000493 23 6 -0.000000173 -0.000001690 -0.000001090 24 6 -0.000000472 -0.000001856 -0.000001227 25 6 -0.000000602 -0.000000942 -0.000000778 26 6 -0.000000490 0.000000481 0.000000130 27 6 -0.000001020 -0.000000012 -0.000000184 28 6 -0.000000915 0.000000019 -0.000000229 29 6 -0.000000867 0.000000684 0.000000214 30 6 -0.000000461 0.000001371 0.000000929 31 6 0.000000043 0.000001221 0.000000747 32 1 0.000002369 -0.000002452 -0.000001041 33 1 0.000001813 -0.000000062 0.000000446 34 1 -0.000000390 -0.000000206 -0.000000528 35 1 -0.000000195 0.000001681 0.000001144 36 1 0.000000454 0.000001544 0.000001046 37 1 0.000001053 0.000000148 0.000000263 38 1 0.000000920 -0.000001088 -0.000000488 39 1 -0.000001008 -0.000002248 -0.000001631 40 1 -0.000000993 -0.000000970 -0.000000786 41 1 -0.000001102 -0.000000647 -0.000000668 42 1 -0.000001057 0.000000775 0.000000244 43 1 -0.000000074 0.000001905 0.000001141 44 1 0.000001494 0.000000792 0.000000846 45 1 0.000001302 0.000000281 0.000000382 46 1 -0.000002023 0.000000700 0.000000039 47 1 -0.000002033 0.000001930 0.000000794 48 1 -0.000001965 0.000001468 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000331 RMS 0.000000069 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 DE= -1.65D-10 DEPred=-1.30D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.85D-04 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 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00025 0.00084 0.00147 Eigenvalues --- 0.00188 0.00269 0.00553 0.00637 0.00740 Eigenvalues --- 0.00854 0.00916 0.01157 0.01380 0.01444 Eigenvalues --- 0.01531 0.01697 0.01770 0.01952 0.01987 Eigenvalues --- 0.02032 0.02063 0.02108 0.02134 0.02175 Eigenvalues --- 0.02200 0.02267 0.02280 0.02418 0.02507 Eigenvalues --- 0.02626 0.02742 0.03022 0.03112 0.03336 Eigenvalues --- 0.03868 0.04027 0.04382 0.04520 0.04710 Eigenvalues --- 0.04872 0.05184 0.05306 0.05467 0.05786 Eigenvalues --- 0.06361 0.07212 0.07715 0.08071 0.08157 Eigenvalues --- 0.09764 0.10354 0.11166 0.11880 0.12476 Eigenvalues --- 0.12988 0.13235 0.14266 0.14612 0.15008 Eigenvalues --- 0.15159 0.15371 0.15557 0.15747 0.16011 Eigenvalues --- 0.16099 0.16429 0.16694 0.17353 0.18443 Eigenvalues --- 0.18836 0.19292 0.19568 0.20403 0.21032 Eigenvalues --- 0.21415 0.21937 0.22312 0.22510 0.22791 Eigenvalues --- 0.23202 0.23641 0.24250 0.24515 0.25185 Eigenvalues --- 0.25875 0.26186 0.27047 0.27228 0.27682 Eigenvalues --- 0.28716 0.29432 0.30324 0.31105 0.32171 Eigenvalues --- 0.32860 0.33474 0.34003 0.34123 0.34293 Eigenvalues --- 0.34632 0.34808 0.35199 0.35342 0.35382 Eigenvalues --- 0.35422 0.35567 0.35589 0.35655 0.35907 Eigenvalues --- 0.36151 0.36597 0.37024 0.37712 0.38746 Eigenvalues --- 0.39399 0.40500 0.41079 0.41616 0.42335 Eigenvalues --- 0.43135 0.43767 0.44518 0.45646 0.46204 Eigenvalues --- 0.47211 0.48116 0.48295 0.48932 0.49208 Eigenvalues --- 0.50367 0.51937 0.53305 0.54692 0.58939 Eigenvalues --- 0.59936 0.68978 1.20305 Eigenvalue 1 is 5.56D-09 Eigenvector: D19 D18 D17 D16 D15 1 0.31491 0.31291 0.30816 0.28040 0.27840 D14 D65 D63 D67 D32 1 0.27365 -0.21080 -0.20293 -0.19884 0.15801 Eigenvalue 2 is 2.98D-06 Eigenvector: D74 D73 D76 D75 D101 1 0.33082 0.30497 0.26938 0.24353 0.20504 D106 D56 D15 D16 D59 1 -0.18661 0.15578 -0.15480 -0.14747 0.14595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-4.18519737D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.81441 0.05149 0.00860 0.09379 0.03171 Iteration 1 RMS(Cart)= 0.00042437 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00004 -0.00004 3.27520 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54169 R5 2.65427 0.00000 0.00000 0.00002 0.00002 2.65428 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 0.00007 0.00007 2.55569 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00002 0.00002 2.73587 R10 2.49457 0.00000 0.00000 0.00001 0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00002 0.00002 2.56898 R12 2.49746 0.00000 0.00000 -0.00006 -0.00006 2.49741 R13 2.46230 0.00000 0.00000 -0.00006 -0.00006 2.46224 R14 2.60717 0.00000 0.00000 0.00005 0.00005 2.60722 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00001 0.00001 2.04252 R17 2.04180 0.00000 0.00000 -0.00005 -0.00005 2.04175 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 -0.00002 -0.00001 2.06045 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00005 0.00005 2.95524 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 0.00003 0.00003 2.90174 R24 2.84685 0.00000 0.00000 -0.00004 -0.00005 2.84681 R25 2.06376 0.00000 0.00000 -0.00002 -0.00002 2.06374 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00005 0.00005 2.58141 R30 2.04050 0.00000 0.00000 0.00002 0.00002 2.04051 R31 2.78672 0.00000 0.00000 0.00004 0.00004 2.78675 R32 2.71253 0.00000 0.00000 -0.00002 -0.00002 2.71251 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64611 R34 2.64541 0.00000 0.00000 0.00001 0.00001 2.64542 R35 2.61841 0.00000 0.00000 -0.00005 -0.00005 2.61836 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00003 -0.00003 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 -0.00003 -0.00003 2.61935 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00003 -0.00003 2.63380 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61783 0.00000 0.00000 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 -0.00001 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04730 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86042 0.00000 0.00000 -0.00007 -0.00006 1.86035 A3 1.91280 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11321 0.00000 0.00000 0.00004 0.00004 2.11325 A5 2.25531 0.00000 0.00000 -0.00005 -0.00005 2.25526 A6 1.78844 0.00000 0.00000 -0.00005 -0.00005 1.78838 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 0.00003 0.00003 2.00889 A10 2.12279 0.00000 0.00000 -0.00002 -0.00002 2.12277 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00005 -0.00005 2.14432 A14 2.20985 0.00000 0.00000 0.00005 0.00005 2.20990 A15 1.95449 0.00000 0.00000 0.00006 0.00006 1.95454 A16 1.90045 0.00000 0.00000 -0.00010 -0.00010 1.90034 A17 1.86046 0.00000 0.00000 0.00005 0.00005 1.86051 A18 1.93142 0.00000 0.00000 -0.00004 -0.00004 1.93138 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89702 0.00000 0.00000 0.00002 0.00002 1.89705 A21 1.91345 0.00000 0.00000 0.00003 0.00003 1.91348 A22 1.92946 0.00000 0.00000 -0.00005 -0.00005 1.92941 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91494 A25 1.90813 0.00000 0.00000 0.00002 0.00002 1.90815 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00000 -0.00007 -0.00007 1.92654 A29 1.88489 0.00000 0.00000 0.00004 0.00004 1.88493 A30 1.91482 0.00000 0.00000 0.00003 0.00003 1.91485 A31 1.90217 0.00000 0.00000 -0.00002 -0.00002 1.90215 A32 1.88997 0.00000 0.00000 0.00002 0.00001 1.88999 A33 1.92295 0.00000 0.00000 0.00003 0.00002 1.92297 A34 1.92521 0.00000 0.00000 -0.00002 -0.00002 1.92519 A35 1.92880 0.00000 0.00000 0.00001 0.00001 1.92880 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89861 A37 1.89674 0.00000 0.00000 0.00002 0.00002 1.89676 A38 1.89079 0.00000 0.00000 -0.00002 -0.00002 1.89077 A39 1.98480 0.00000 0.00000 0.00005 0.00005 1.98485 A40 2.14655 0.00000 0.00000 -0.00001 -0.00001 2.14654 A41 2.15175 0.00000 0.00000 -0.00004 -0.00004 2.15171 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 -0.00003 -0.00003 1.99292 A46 2.08176 0.00000 0.00000 0.00004 0.00004 2.08180 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11334 0.00000 0.00000 -0.00002 -0.00002 2.11332 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09044 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08791 A55 2.09914 0.00000 0.00000 -0.00002 -0.00002 2.09912 A56 2.09610 0.00000 0.00000 0.00002 0.00002 2.09612 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 -0.00002 -0.00002 2.09276 A59 2.09856 0.00000 0.00000 0.00001 0.00001 2.09857 A60 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780 A61 2.09581 0.00000 0.00000 0.00003 0.00003 2.09584 A62 2.09956 0.00000 0.00000 -0.00002 -0.00002 2.09954 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08532 A65 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00001 0.00001 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00002 0.00002 2.08890 A71 2.10127 0.00000 0.00000 -0.00002 -0.00002 2.10125 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06884 A73 2.07605 0.00000 0.00000 -0.00002 -0.00002 2.07604 A74 2.13831 0.00000 0.00000 0.00001 0.00001 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00001 0.00027 0.00028 0.95406 D31 3.07582 0.00000 0.00001 0.00023 0.00024 3.07606 D32 -1.09103 0.00000 0.00001 0.00024 0.00025 -1.09078 D33 3.07768 0.00000 0.00001 0.00015 0.00016 3.07784 D34 -1.08346 0.00000 0.00001 0.00011 0.00012 -1.08334 D35 1.03287 0.00000 0.00001 0.00012 0.00013 1.03300 D36 -1.11038 0.00000 0.00001 0.00017 0.00018 -1.11020 D37 1.01167 0.00000 0.00001 0.00012 0.00013 1.01180 D38 3.12800 0.00000 0.00001 0.00013 0.00015 3.12814 D39 -1.04274 0.00000 0.00000 0.00009 0.00009 -1.04265 D40 1.08906 0.00000 0.00000 0.00009 0.00009 1.08915 D41 -3.13099 0.00000 0.00000 0.00009 0.00009 -3.13090 D42 3.12802 0.00000 0.00000 0.00009 0.00009 3.12811 D43 -1.02336 0.00000 0.00000 0.00008 0.00009 -1.02328 D44 1.03978 0.00000 0.00000 0.00009 0.00009 1.03987 D45 1.02343 0.00000 0.00000 0.00007 0.00007 1.02350 D46 -3.12795 0.00000 0.00000 0.00006 0.00006 -3.12789 D47 -1.06481 0.00000 0.00000 0.00007 0.00006 -1.06475 D48 -0.02860 0.00000 -0.00001 -0.00001 -0.00002 -0.02862 D49 -3.13841 0.00000 -0.00001 -0.00012 -0.00013 -3.13854 D50 2.04360 0.00000 -0.00001 0.00004 0.00003 2.04363 D51 -1.06621 0.00000 -0.00001 -0.00007 -0.00008 -1.06629 D52 -2.13093 0.00000 -0.00001 0.00004 0.00004 -2.13089 D53 1.04245 0.00000 0.00000 -0.00007 -0.00007 1.04237 D54 1.00724 0.00000 -0.00001 -0.00008 -0.00009 1.00715 D55 3.10365 0.00000 0.00000 -0.00010 -0.00010 3.10355 D56 -1.08912 0.00000 0.00000 -0.00013 -0.00014 -1.08926 D57 -1.13135 0.00000 -0.00001 -0.00002 -0.00002 -1.13138 D58 0.96506 0.00000 0.00000 -0.00004 -0.00004 0.96502 D59 3.05547 0.00000 0.00000 -0.00007 -0.00007 3.05539 D60 3.08521 0.00000 -0.00001 -0.00004 -0.00005 3.08516 D61 -1.10156 0.00000 0.00000 -0.00006 -0.00007 -1.10163 D62 0.98885 0.00000 0.00000 -0.00010 -0.00010 0.98875 D63 2.36966 0.00000 -0.00002 -0.00015 -0.00016 2.36950 D64 -0.78759 0.00000 -0.00001 -0.00006 -0.00007 -0.78766 D65 -1.76452 0.00000 -0.00002 -0.00017 -0.00019 -1.76471 D66 1.36141 0.00000 -0.00001 -0.00008 -0.00009 1.36132 D67 0.30963 0.00000 -0.00002 -0.00017 -0.00018 0.30945 D68 -2.84761 0.00000 -0.00001 -0.00008 -0.00009 -2.84770 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01463 D70 3.13762 0.00000 0.00000 -0.00003 -0.00003 3.13758 D71 3.10451 0.00000 0.00000 0.00004 0.00004 3.10455 D72 -0.02641 0.00000 0.00000 -0.00002 -0.00002 -0.02642 D73 2.83189 0.00000 0.00000 -0.00031 -0.00031 2.83158 D74 -0.30745 0.00000 0.00000 -0.00035 -0.00036 -0.30781 D75 -0.32087 0.00000 0.00000 -0.00026 -0.00026 -0.32113 D76 2.82298 0.00000 0.00000 -0.00030 -0.00030 2.82267 D77 3.13268 0.00000 0.00000 0.00006 0.00006 3.13274 D78 -0.02738 0.00000 0.00000 -0.00001 -0.00001 -0.02740 D79 -0.01115 0.00000 0.00000 0.00010 0.00010 -0.01104 D80 3.11197 0.00000 0.00000 0.00003 0.00003 3.11200 D81 -3.13632 0.00000 0.00000 0.00003 0.00003 -3.13629 D82 -0.00131 0.00000 0.00000 -0.00005 -0.00005 -0.00136 D83 0.00747 0.00000 0.00000 -0.00001 -0.00001 0.00746 D84 -3.14069 0.00000 0.00000 -0.00009 -0.00009 -3.14079 D85 0.00728 0.00000 0.00000 -0.00010 -0.00010 0.00718 D86 3.13923 0.00000 0.00000 -0.00007 -0.00007 3.13916 D87 -3.11609 0.00000 0.00000 -0.00003 -0.00003 -3.11612 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 -0.00001 0.00003 0.00003 3.13792 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 -0.00001 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 -0.00002 -0.00002 -3.13165 D93 -3.14151 0.00000 0.00000 0.00006 0.00006 -3.14145 D94 0.00330 0.00000 0.00000 0.00004 0.00005 0.00334 D95 -0.00396 0.00000 0.00000 0.00008 0.00008 -0.00387 D96 3.14085 0.00000 0.00000 0.00006 0.00006 3.14091 D97 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13836 0.00000 0.00000 -0.00006 -0.00006 3.13830 D100 0.00337 0.00000 0.00000 0.00002 0.00002 0.00339 D101 -3.10973 0.00000 0.00000 -0.00022 -0.00021 -3.10994 D102 0.02731 0.00000 0.00000 -0.00011 -0.00011 0.02720 D103 0.00179 0.00000 0.00000 -0.00011 -0.00011 0.00168 D104 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13883 D105 -0.02203 0.00000 0.00000 0.00015 0.00015 -0.02189 D106 3.10883 0.00000 0.00000 0.00023 0.00022 3.10905 D107 -3.13280 0.00000 0.00000 0.00004 0.00004 -3.13276 D108 -0.00194 0.00000 0.00000 0.00012 0.00012 -0.00182 D109 3.13911 0.00000 0.00000 0.00007 0.00007 3.13918 D110 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00046 D111 0.00211 0.00000 0.00000 -0.00004 -0.00004 0.00207 D112 -3.13748 0.00000 0.00000 -0.00009 -0.00009 -3.13757 D113 -3.14039 0.00000 0.00000 0.00003 0.00003 -3.14037 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00008 0.00008 -0.00073 D116 3.14027 0.00000 0.00000 0.00005 0.00005 3.14033 D117 0.00070 0.00000 0.00000 -0.00008 -0.00008 0.00063 D118 3.14116 0.00000 0.00000 -0.00007 -0.00007 3.14108 D119 -3.14038 0.00000 0.00000 -0.00005 -0.00005 -3.14043 D120 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00003 D121 3.13174 0.00000 0.00000 0.00005 0.00005 3.13179 D122 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D123 -0.00874 0.00000 0.00000 0.00005 0.00005 -0.00869 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002027 0.000006 NO RMS Displacement 0.000424 0.000004 NO Predicted change in Energy=-3.571160D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992785 7.928366 6.677861 2 9 0 -2.005980 10.812893 2.835826 3 9 0 2.412898 9.468096 0.000714 4 8 0 1.072960 8.393110 4.472252 5 7 0 1.117040 11.170517 5.084112 6 7 0 2.153240 10.907134 5.912325 7 7 0 2.697318 12.553628 4.461020 8 7 0 -0.511544 7.357977 6.486227 9 7 0 3.789999 4.280812 11.977729 10 6 0 3.071629 11.761137 5.500224 11 6 0 1.461548 12.147470 4.227654 12 6 0 -0.104662 10.396156 5.145932 13 6 0 -0.064311 9.169042 4.194041 14 6 0 -1.365283 8.319800 4.372564 15 6 0 -1.374237 7.104700 3.433780 16 6 0 -1.499567 7.859554 5.800703 17 6 0 -2.209142 7.236027 8.040935 18 6 0 -0.890944 7.006963 7.765433 19 6 0 2.997856 4.743248 11.267809 20 6 0 0.109666 6.428488 8.681316 21 6 0 -0.108023 6.398457 10.064228 22 6 0 0.833211 5.843464 10.916217 23 6 0 2.017451 5.315279 10.389201 24 6 0 2.250806 5.347342 9.010008 25 6 0 1.300141 5.901273 8.166998 26 6 0 0.063081 9.652318 2.751967 27 6 0 1.188575 9.324949 1.997900 28 6 0 1.314037 9.798841 0.702244 29 6 0 0.353988 10.599485 0.106158 30 6 0 -0.774479 10.932307 0.847090 31 6 0 -0.898344 10.457843 2.141652 32 1 0 4.043508 11.818603 5.969687 33 1 0 0.790356 12.527405 3.471005 34 1 0 0.903316 7.945069 5.320666 35 1 0 -2.219687 8.957617 4.136286 36 1 0 -2.757615 7.022691 8.946262 37 1 0 -1.010865 6.826070 10.486036 38 1 0 0.658882 5.825767 11.985815 39 1 0 3.169098 4.938137 8.604654 40 1 0 1.474593 5.922359 7.097772 41 1 0 1.961619 8.704625 2.430953 42 1 0 0.486533 10.952703 -0.909179 43 1 0 -1.557575 11.555715 0.432542 44 1 0 -0.946341 11.044876 4.901821 45 1 0 -0.209380 10.061443 6.178291 46 1 0 -0.495362 6.482319 3.614831 47 1 0 -2.271096 6.503735 3.600166 48 1 0 -1.365490 7.427199 2.390234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904642 0.000000 3 F 8.727913 5.419670 0.000000 4 O 4.648761 4.244186 4.790165 0.000000 5 N 5.471950 3.864704 5.515290 2.844346 0.000000 6 N 5.995054 5.174247 6.089778 3.092108 1.352411 7 N 7.660594 5.271851 5.430997 4.466382 2.190551 8 N 2.553160 5.243587 7.420703 2.763738 4.376490 9 N 9.348765 12.642620 13.124527 8.979169 10.106171 10 C 7.270081 5.812081 5.994712 4.049075 2.083842 11 C 6.606469 3.967623 5.094225 3.782333 1.344114 12 C 4.096101 3.020806 5.802816 2.419262 1.447761 13 C 4.035418 2.883933 4.879548 1.404585 2.488719 14 C 2.848926 2.997927 5.891206 2.441381 3.846403 15 C 3.717820 3.808851 5.631516 2.954183 5.045882 16 C 1.733160 4.215348 7.178764 2.944038 4.280491 17 C 1.717964 6.318893 9.538896 4.984630 5.940244 18 C 2.539593 6.326882 8.789961 4.077177 5.343843 19 C 8.191482 11.531578 12.231672 7.950239 9.115117 20 C 3.986059 7.607149 9.481400 4.743827 6.036681 21 C 4.704249 8.679820 10.819059 6.053392 7.005347 22 C 6.078546 9.901967 11.609547 6.934181 7.903891 23 C 6.760527 10.171785 11.194772 6.736125 7.952264 24 C 6.292523 9.279709 9.908293 5.590640 7.113891 25 C 4.975525 7.967173 8.980460 4.462288 6.107589 26 C 5.265261 2.373811 3.622840 2.358992 2.975678 27 C 6.429327 3.622331 2.346958 2.646528 3.596657 28 C 7.599696 4.074676 1.345003 4.030776 4.595767 29 C 7.843663 3.614703 2.351653 4.944471 5.068368 30 C 6.924047 2.342205 3.608274 4.796077 4.646176 31 C 5.600190 1.354547 4.065408 3.685222 3.636997 32 H 8.071238 6.886860 6.619094 4.774983 3.125455 33 H 6.763670 3.341032 4.902544 4.263186 2.133069 34 H 4.125756 4.781511 5.735882 0.974334 3.241165 35 H 2.848971 2.275724 6.230923 3.357539 4.114493 36 H 2.453813 7.229662 10.617770 6.047158 6.865393 37 H 4.432298 8.683935 11.342153 6.554658 7.251412 38 H 6.777166 10.756171 12.648549 7.950871 8.741268 39 H 7.114970 9.724894 9.752956 5.779911 7.446322 40 H 4.915064 7.361786 7.988799 3.627572 5.632569 41 H 6.571524 4.511160 2.587006 2.248034 3.719300 42 H 8.877806 4.500804 2.596699 5.987922 6.030300 43 H 7.363525 2.555118 4.506583 5.765505 5.379503 44 H 4.129756 2.333449 6.147485 3.360650 2.075225 45 H 3.542165 3.868400 6.737274 2.708930 2.046134 46 H 4.208363 4.652171 5.516764 2.616472 5.170863 47 H 3.467364 4.384444 6.609334 3.938653 5.954865 48 H 4.613350 3.474436 4.914396 3.348705 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 4.475148 6.433742 0.000000 9 N 9.131060 11.230955 7.624225 0.000000 10 C 1.320071 1.359447 5.761869 9.921159 0.000000 11 C 2.203403 1.321571 5.650972 11.285816 2.088312 12 C 2.438560 3.602066 3.345515 9.961890 3.475272 13 C 3.300151 4.376447 2.955349 9.966760 4.273077 14 C 4.630892 5.868376 2.474176 10.036378 5.727181 15 C 5.748459 6.879214 3.182109 10.375101 6.761532 16 C 4.758487 6.437617 1.302963 8.884962 6.017347 17 C 6.085917 8.072547 2.305175 7.760240 7.403943 18 C 5.283219 7.386492 1.379683 6.861965 6.590548 19 C 8.209024 10.364590 6.481992 1.159881 9.084120 20 C 5.648165 7.875543 2.463385 5.387365 6.879659 21 C 6.532976 8.783621 3.726339 4.831198 7.726490 22 C 7.240316 9.495829 4.871030 3.508744 8.328406 23 C 7.164474 9.380791 5.079531 2.595279 8.158582 24 C 6.365253 8.533652 4.247670 3.509126 7.357248 25 C 5.556076 7.742106 2.868655 4.831868 6.677415 26 C 3.991389 4.275238 4.420281 11.307417 4.588179 27 C 4.330890 4.332162 5.186951 11.480754 4.663387 28 C 5.392358 4.861143 6.537967 12.795139 5.473605 29 C 6.086340 5.317395 7.208453 13.880418 6.150687 30 C 5.850537 5.267119 6.681679 13.746562 6.093535 31 C 4.871550 4.764510 5.351085 12.525361 5.360901 32 H 2.099328 2.151410 6.396287 9.642569 1.080855 33 H 3.231528 2.148794 6.124499 12.221640 3.147872 34 H 3.268976 5.019586 1.924847 8.128727 4.392743 35 H 5.106606 6.100302 3.316447 10.930556 6.141504 36 H 6.957742 8.970226 3.347989 7.718739 8.264873 37 H 6.898223 9.102547 4.065799 5.634871 8.116647 38 H 8.058578 10.297664 5.827782 3.491539 9.116626 39 H 6.626426 8.682625 4.887789 3.492167 7.496687 40 H 5.168543 7.240252 2.525812 5.645331 6.260512 41 H 4.124042 4.413303 4.937129 10.679608 4.471556 42 H 7.022315 6.024082 8.283130 14.882856 6.958213 43 H 6.649724 5.943785 7.440583 14.656470 6.866813 44 H 3.263050 3.968234 4.036411 10.874463 4.124948 45 H 2.523470 4.196295 2.737673 9.112859 3.756827 46 H 5.645579 6.911586 3.001991 9.651373 6.644098 47 H 6.656633 7.875748 3.486417 10.576475 7.732736 48 H 6.074252 6.861110 4.184636 11.331323 6.938522 11 12 13 14 15 11 C 0.000000 12 C 2.522568 0.000000 13 C 3.346701 1.553555 0.000000 14 C 4.760570 2.549219 1.563844 0.000000 15 C 5.839644 3.921348 2.560354 1.535534 0.000000 16 C 5.443244 2.967967 2.521126 1.506466 2.487536 17 C 7.220620 4.774546 4.809932 3.917092 4.684036 18 C 6.668951 4.355072 4.255908 3.668801 4.359627 19 C 10.331821 8.891476 8.888347 8.909159 9.277050 20 C 7.373564 5.318577 5.260850 4.931316 5.495076 21 C 8.341481 6.338078 6.491314 6.137370 6.787114 22 C 9.212610 7.409642 7.553322 7.333827 7.902557 23 C 9.216969 7.603323 7.587175 7.527945 7.942509 24 C 8.350783 6.780105 6.569528 6.589195 6.879212 25 C 7.386438 5.595023 5.322071 5.229866 5.568114 26 C 3.218562 2.512469 1.526224 2.538141 3.003517 27 C 3.607346 3.567920 2.533193 3.629262 3.682290 28 C 4.238672 4.702750 3.806460 4.778866 4.684709 29 C 4.539788 5.064684 4.351083 5.133719 5.125754 30 C 4.231389 4.383624 3.849093 4.427550 4.658460 31 C 3.574260 3.107963 2.562990 3.125096 3.624864 32 H 3.131988 4.461977 5.200699 6.636825 7.616014 33 H 1.080447 2.854586 3.540033 4.812850 5.838885 34 H 4.377953 2.656008 1.924500 2.487140 3.074704 35 H 4.871859 2.749930 2.166491 1.092082 2.154438 36 H 8.144321 5.732446 5.868928 4.953766 5.684006 37 H 8.578897 6.487174 6.780464 6.303284 7.067106 38 H 10.039785 8.261686 8.509539 8.263114 8.882936 39 H 8.605134 7.243633 6.914406 7.064478 7.216219 40 H 6.854908 5.130164 4.619614 4.608620 4.789426 41 H 3.915532 3.808137 2.725538 3.871204 3.833192 42 H 5.363318 6.109307 5.433942 6.185322 6.093512 43 H 4.885505 5.066713 4.698395 5.102146 5.371460 44 H 2.732791 1.090345 2.190361 2.807430 4.226491 45 H 3.308851 1.090304 2.180521 2.762260 4.198996 46 H 6.024864 4.220786 2.782044 2.169622 1.092044 47 H 6.795449 4.715270 3.510905 2.171449 1.092337 48 H 5.800795 4.242436 2.825032 2.174021 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431239 0.000000 18 C 2.226544 1.366022 0.000000 19 C 7.734819 6.613583 5.702088 0.000000 20 C 3.596597 2.537534 1.474685 4.227484 0.000000 21 C 4.716868 3.034788 2.503538 3.719517 1.400263 22 C 5.972852 4.411620 3.775431 2.453524 2.420858 23 C 6.316412 5.202663 4.266698 1.435398 2.792086 24 C 5.538605 4.939369 3.764824 2.453707 2.421032 25 C 4.156030 3.756664 2.486897 3.719984 1.399896 26 C 3.866608 6.242968 5.748296 10.258237 6.749254 27 C 4.882089 7.240604 6.554533 10.497461 7.363530 28 C 6.137709 8.534471 7.908550 11.833234 8.745020 29 C 6.585645 8.991283 8.551057 12.878975 9.538881 30 C 5.874167 8.214143 7.955210 12.693555 9.079713 31 C 4.527828 6.848345 6.598147 11.450926 7.747192 32 H 6.813831 8.024070 7.122177 8.900794 7.202873 33 H 5.697374 7.607886 7.193341 11.236383 8.050308 34 H 2.451855 4.194043 3.174319 7.071581 3.771454 35 H 2.120046 4.267349 4.329124 9.789907 5.699094 36 H 3.489638 1.079793 2.208860 6.611421 2.940166 37 H 4.822786 2.753625 2.729246 4.584665 2.161175 38 H 6.859360 5.077054 4.648528 2.675477 3.403620 39 H 6.180069 5.875674 4.633387 2.675762 3.403990 40 H 3.778987 4.023081 2.686616 4.593456 2.151001 41 H 4.903995 7.143104 6.282981 9.739421 6.904894 42 H 7.650796 10.059070 9.628874 13.897594 10.610756 43 H 6.517831 8.773363 8.654874 13.585458 9.854462 44 H 3.355640 5.094707 4.950564 9.787390 6.058941 45 H 2.579820 3.930835 3.509045 8.029492 4.423266 46 H 2.771865 4.805779 4.202289 8.590401 5.102766 47 H 2.697382 4.501169 4.416731 9.468575 5.611754 48 H 3.440379 5.716530 5.412445 10.249572 6.538442 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407596 1.399696 0.000000 24 C 2.789318 2.426797 1.399162 0.000000 25 C 2.414455 2.789188 2.407510 1.386098 0.000000 26 C 8.005376 9.041872 8.997600 7.904558 6.702479 27 C 8.678201 9.580365 9.336938 8.131381 7.056329 28 C 10.061392 10.963642 10.697394 9.471659 8.421033 29 C 10.817821 11.819762 11.680364 10.510065 9.377929 30 C 10.293473 11.395978 11.419183 10.342989 9.121207 31 C 8.937026 10.063984 10.147407 9.121879 7.867685 32 H 7.961059 8.395026 8.119743 7.371197 6.882517 33 H 9.046639 10.005403 10.068860 9.185138 8.137436 34 H 5.090795 5.977612 5.817828 4.709050 3.526497 35 H 6.793299 8.061364 8.385636 7.534757 6.162554 36 H 2.942763 4.262080 5.272436 5.281585 4.281380 37 H 1.084389 2.133351 3.385640 3.873472 3.402048 38 H 2.146769 1.083856 2.157657 3.408598 3.873019 39 H 3.873295 3.408711 2.157113 1.083984 2.147597 40 H 3.395762 3.872740 3.390685 2.142381 1.083570 41 H 8.238247 9.025478 8.650115 7.391816 6.418610 42 H 11.895811 12.886602 12.719184 11.529224 10.419017 43 H 11.021247 12.175924 12.282463 11.252581 9.998054 44 H 6.995887 8.148279 8.468983 7.717567 6.493437 45 H 5.341184 6.428552 6.724329 6.024440 4.851868 46 H 6.461562 7.448723 7.319036 6.159346 4.927846 47 H 6.817189 7.974791 8.117577 7.145015 5.828607 48 H 7.844088 8.946222 8.938007 7.824629 6.542557 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405769 1.385294 0.000000 29 C 2.825254 2.428923 1.384934 0.000000 30 C 2.443038 2.785955 2.380677 1.390392 0.000000 31 C 1.394881 2.378938 2.720442 2.394083 1.384323 32 H 5.557905 5.490359 6.267010 7.034187 7.087985 33 H 3.051568 3.547442 3.922416 3.902498 3.446445 34 H 3.196703 3.609185 4.993495 5.876971 5.634845 35 H 2.758620 4.040282 4.998751 5.055835 4.099615 36 H 7.296613 8.315801 9.604644 10.031100 9.209480 37 H 8.304027 9.117587 10.486426 11.128493 10.479806 38 H 10.013063 10.596382 11.980548 12.806546 12.337037 39 H 8.131715 8.174092 9.461278 10.592457 10.567009 40 H 5.898388 6.137436 7.480353 8.486103 8.320393 41 H 2.146071 1.081635 2.145952 3.402888 3.867483 42 H 3.908235 3.404931 2.147753 1.083162 2.162186 43 H 3.410158 3.868850 3.377203 2.162169 1.083387 44 H 2.753184 3.993591 4.929337 4.988748 4.059932 45 H 3.461404 4.469046 5.690066 6.121901 5.431340 46 H 3.332460 3.678404 4.770367 5.475696 5.247923 47 H 4.010162 4.742977 5.666467 5.989518 5.425084 48 H 2.668862 3.206030 3.956496 4.270481 3.875096 31 32 33 34 35 31 C 0.000000 32 H 6.397454 0.000000 33 H 2.983618 4.162788 0.000000 34 H 4.434653 5.028549 4.942855 0.000000 35 H 2.824039 7.125603 4.716604 3.490152 0.000000 36 H 7.846011 8.838328 8.536300 5.234324 5.212406 37 H 9.101164 8.418402 9.217390 5.621147 6.806179 38 H 10.990389 9.141312 10.836569 6.998243 8.928032 39 H 9.422401 7.419465 9.466242 4.995996 8.072269 40 H 7.124926 6.529747 7.566258 2.752420 5.624135 41 H 3.367025 5.153034 4.131249 3.169759 4.522775 42 H 3.386789 7.792346 4.664548 6.930407 6.063062 43 H 2.135642 7.880433 3.960963 6.556410 4.572333 44 H 2.822312 5.161161 2.694669 3.633933 2.562051 45 H 4.114154 4.606320 3.796029 2.540207 3.070758 46 H 4.258808 7.390711 6.181976 2.646849 3.061424 47 H 4.432458 8.587007 6.758238 3.887732 2.512291 48 H 3.076495 7.832891 5.641617 3.742073 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.336814 0.000000 38 H 4.726940 2.457234 0.000000 39 H 6.291899 4.957416 4.303641 0.000000 40 H 4.747550 4.298200 4.956580 2.471990 0.000000 41 H 8.218840 8.789141 10.063814 7.332054 5.455034 42 H 11.095009 12.211561 13.877898 11.570833 9.507465 43 H 9.719662 11.123901 13.085225 11.528972 9.238725 44 H 5.984663 6.998996 8.944206 8.242577 6.076455 45 H 4.836236 5.446713 7.240316 6.599213 4.562152 46 H 5.816696 6.899084 8.475654 6.380524 4.040439 47 H 5.393215 7.007660 8.908621 7.555906 5.157658 48 H 6.714398 8.125831 9.936692 8.085601 5.700134 41 42 43 44 45 41 H 0.000000 42 H 4.287915 0.000000 43 H 4.950464 2.518376 0.000000 44 H 4.476405 5.985762 4.539716 0.000000 45 H 4.538363 7.177108 6.088030 1.771900 0.000000 46 H 3.518091 6.435458 6.082320 4.762001 4.411716 47 H 4.911910 6.908837 6.005452 4.906246 4.853318 48 H 3.564146 5.171586 4.573193 4.423951 4.756597 46 47 48 46 H 0.000000 47 H 1.775924 0.000000 48 H 1.774701 1.771114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318835 0.0729693 0.0655512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4701758819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4277195750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000415 0.000059 -0.000086 Rot= 1.000000 -0.000002 0.000007 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3626. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3663 3555. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3100 1624. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775724 A.U. after 7 cycles NFock= 7 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 -0.000004590 0.000005545 0.000008519 2 9 0.000000559 0.000000348 0.000007660 3 9 -0.000003408 -0.000000213 0.000003647 4 8 -0.000005259 0.000013277 -0.000009171 5 7 0.000003502 -0.000019593 0.000015480 6 7 -0.000016765 0.000019301 -0.000029154 7 7 0.000025568 0.000010075 0.000014958 8 7 0.000019845 -0.000021776 0.000051669 9 7 -0.000003020 -0.000000944 -0.000002239 10 6 0.000014601 -0.000008309 -0.000001169 11 6 -0.000008429 -0.000028396 0.000011826 12 6 0.000008892 0.000005920 -0.000004597 13 6 0.000003965 -0.000000300 -0.000006005 14 6 0.000013163 -0.000001172 -0.000015415 15 6 -0.000003532 0.000005899 0.000004768 16 6 -0.000022047 0.000007996 -0.000022928 17 6 0.000021721 -0.000007691 0.000005144 18 6 -0.000015537 0.000007566 -0.000003866 19 6 0.000009019 -0.000008923 0.000002639 20 6 -0.000008209 -0.000000621 -0.000018357 21 6 -0.000012351 0.000015213 -0.000008319 22 6 0.000003688 -0.000008688 0.000015253 23 6 0.000007752 -0.000006364 -0.000000307 24 6 0.000008608 -0.000001991 -0.000000916 25 6 -0.000017495 0.000002547 -0.000010205 26 6 -0.000008558 -0.000001747 0.000015276 27 6 0.000008505 -0.000007719 -0.000008670 28 6 0.000003043 -0.000001713 -0.000008262 29 6 -0.000001113 0.000006528 0.000000278 30 6 0.000000996 0.000001547 0.000000759 31 6 -0.000009298 0.000005146 -0.000007875 32 1 -0.000000856 -0.000000292 -0.000001872 33 1 -0.000006996 0.000008309 -0.000015904 34 1 0.000006071 -0.000006472 0.000009061 35 1 -0.000004678 0.000008696 -0.000000745 36 1 0.000005327 0.000000229 -0.000003913 37 1 -0.000000114 0.000001101 -0.000001884 38 1 0.000002772 -0.000002493 0.000001295 39 1 -0.000001342 -0.000000893 0.000001862 40 1 -0.000002121 0.000003025 -0.000001429 41 1 -0.000002020 -0.000000572 0.000001169 42 1 0.000000605 0.000000664 0.000001291 43 1 0.000000802 -0.000001565 0.000003917 44 1 -0.000007935 0.000001498 0.000002409 45 1 0.000001681 0.000000316 0.000001485 46 1 -0.000002352 0.000003969 -0.000000275 47 1 -0.000003605 0.000001188 0.000001224 48 1 0.000000943 0.000002544 0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051669 RMS 0.000010110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034711 RMS 0.000006537 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 DE= 2.29D-08 DEPred=-3.57D-10 R=-6.42D+01 Trust test=-6.42D+01 RLast= 1.74D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00049 0.00077 0.00193 Eigenvalues --- 0.00245 0.00276 0.00592 0.00647 0.00671 Eigenvalues --- 0.00887 0.01093 0.01176 0.01224 0.01455 Eigenvalues --- 0.01587 0.01732 0.01791 0.01879 0.01975 Eigenvalues --- 0.02037 0.02053 0.02114 0.02156 0.02182 Eigenvalues --- 0.02204 0.02271 0.02310 0.02366 0.02431 Eigenvalues --- 0.02627 0.02720 0.02861 0.02982 0.03288 Eigenvalues --- 0.03708 0.04189 0.04483 0.04528 0.04702 Eigenvalues --- 0.04751 0.04893 0.05292 0.05394 0.05561 Eigenvalues --- 0.06311 0.07446 0.07669 0.08059 0.08162 Eigenvalues --- 0.09940 0.10399 0.11369 0.12191 0.12568 Eigenvalues --- 0.12835 0.13341 0.14497 0.14828 0.14980 Eigenvalues --- 0.15287 0.15470 0.15582 0.15803 0.16113 Eigenvalues --- 0.16189 0.16624 0.17081 0.18014 0.18399 Eigenvalues --- 0.19212 0.19855 0.20062 0.20522 0.21239 Eigenvalues --- 0.21847 0.22011 0.22299 0.22568 0.22874 Eigenvalues --- 0.23409 0.24181 0.24465 0.24835 0.25206 Eigenvalues --- 0.25723 0.26471 0.27142 0.27438 0.28121 Eigenvalues --- 0.28989 0.30080 0.31311 0.31778 0.32681 Eigenvalues --- 0.32954 0.33581 0.34035 0.34056 0.34390 Eigenvalues --- 0.34747 0.34945 0.35153 0.35367 0.35417 Eigenvalues --- 0.35533 0.35546 0.35604 0.35732 0.35867 Eigenvalues --- 0.35914 0.36722 0.37883 0.38067 0.38649 Eigenvalues --- 0.39319 0.40316 0.40898 0.41830 0.42885 Eigenvalues --- 0.42927 0.43840 0.44802 0.45627 0.46722 Eigenvalues --- 0.47185 0.47841 0.48254 0.48563 0.49593 Eigenvalues --- 0.50879 0.51914 0.52816 0.53775 0.58618 Eigenvalues --- 0.59772 0.60987 1.21016 Eigenvalue 1 is 7.74D-09 Eigenvector: D17 D73 D74 D19 D18 1 -0.23761 -0.23741 -0.23710 -0.21398 -0.20513 D65 D75 D76 D63 D67 1 0.19370 -0.19016 -0.18985 0.18459 0.18065 Eigenvalue 2 is 1.24D-05 Eigenvector: D65 D63 D67 D73 D57 1 0.23668 0.22050 0.19862 0.18647 -0.18540 D59 D74 D58 D66 D75 1 -0.18499 0.18261 -0.18234 0.17592 0.17219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-1.79273671D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00616 0.87073 -0.01964 0.02987 0.11288 Iteration 1 RMS(Cart)= 0.00034372 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27520 0.00001 0.00004 0.00001 0.00005 3.27525 R2 3.24648 0.00001 0.00001 -0.00001 0.00000 3.24648 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54169 0.00000 -0.00001 0.00001 0.00000 2.54168 R5 2.65428 0.00000 -0.00002 0.00002 0.00000 2.65428 R6 1.84122 0.00001 0.00001 -0.00001 0.00000 1.84123 R7 2.55569 -0.00002 -0.00007 0.00001 -0.00006 2.55563 R8 2.54001 0.00000 0.00000 0.00000 -0.00001 2.54000 R9 2.73587 -0.00001 -0.00002 0.00000 -0.00001 2.73586 R10 2.49457 0.00000 -0.00001 0.00000 0.00000 2.49457 R11 2.56898 -0.00001 -0.00002 0.00000 -0.00002 2.56896 R12 2.49741 0.00003 0.00006 0.00002 0.00008 2.49748 R13 2.46224 0.00003 0.00006 0.00001 0.00007 2.46231 R14 2.60722 -0.00002 -0.00005 0.00001 -0.00004 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04252 0.00000 -0.00001 0.00000 -0.00001 2.04251 R17 2.04175 0.00002 0.00005 0.00001 0.00006 2.04181 R18 2.93579 -0.00001 -0.00001 -0.00001 -0.00003 2.93577 R19 2.06045 0.00001 0.00002 0.00001 0.00002 2.06048 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95524 0.00000 -0.00005 0.00000 -0.00005 2.95519 R22 2.88415 -0.00001 -0.00002 -0.00001 -0.00003 2.88412 R23 2.90174 -0.00001 -0.00003 0.00000 -0.00003 2.90171 R24 2.84681 0.00002 0.00004 0.00000 0.00005 2.84686 R25 2.06374 0.00001 0.00002 0.00001 0.00003 2.06377 R26 2.06366 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 -0.00003 -0.00005 -0.00001 -0.00006 2.58135 R30 2.04051 -0.00001 -0.00002 -0.00001 -0.00002 2.04049 R31 2.78675 -0.00002 -0.00003 0.00000 -0.00004 2.78671 R32 2.71251 0.00001 0.00002 -0.00001 0.00001 2.71251 R33 2.64611 0.00000 0.00001 0.00001 0.00002 2.64613 R34 2.64542 -0.00001 -0.00001 0.00001 -0.00001 2.64541 R35 2.61836 0.00003 0.00005 0.00000 0.00004 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64504 0.00001 0.00002 0.00001 0.00003 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64403 0.00001 0.00001 0.00000 0.00001 2.64404 R40 2.61935 0.00002 0.00003 0.00000 0.00003 2.61937 R41 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00001 0.00003 0.00000 0.00003 2.63383 R44 2.63594 0.00000 0.00001 -0.00001 0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00001 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 -0.00001 2.61598 R51 2.04730 0.00000 -0.00001 0.00000 -0.00001 2.04729 A1 1.56335 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86035 0.00001 0.00007 0.00000 0.00007 1.86042 A3 1.91281 -0.00001 -0.00002 0.00000 -0.00002 1.91279 A4 2.11325 0.00000 -0.00004 0.00000 -0.00004 2.11321 A5 2.25526 0.00001 0.00005 0.00000 0.00005 2.25531 A6 1.78838 0.00002 0.00005 0.00000 0.00006 1.78844 A7 1.78574 0.00000 -0.00001 0.00000 0.00000 1.78574 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00889 -0.00001 -0.00003 0.00000 -0.00003 2.00886 A10 2.12277 0.00001 0.00002 -0.00001 0.00001 2.12278 A11 2.15150 0.00000 0.00001 0.00001 0.00002 2.15152 A12 1.92893 0.00000 0.00000 0.00000 -0.00001 1.92892 A13 2.14432 0.00000 0.00005 0.00000 0.00005 2.14437 A14 2.20990 0.00000 -0.00005 0.00001 -0.00004 2.20986 A15 1.95454 -0.00001 -0.00006 0.00002 -0.00004 1.95450 A16 1.90034 0.00001 0.00010 -0.00002 0.00009 1.90043 A17 1.86051 0.00000 -0.00005 0.00000 -0.00005 1.86046 A18 1.93138 0.00000 0.00004 0.00002 0.00006 1.93144 A19 1.91789 0.00000 -0.00001 -0.00003 -0.00004 1.91785 A20 1.89705 0.00000 -0.00002 0.00000 -0.00002 1.89702 A21 1.91348 0.00000 -0.00003 -0.00002 -0.00005 1.91343 A22 1.92941 0.00001 0.00005 0.00001 0.00006 1.92946 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91494 0.00000 0.00001 0.00001 0.00002 1.91496 A25 1.90815 0.00000 -0.00002 -0.00002 -0.00004 1.90811 A26 1.92757 -0.00001 0.00000 0.00000 0.00000 1.92758 A27 1.94420 -0.00001 0.00000 0.00001 0.00001 1.94420 A28 1.92654 0.00002 0.00007 -0.00003 0.00004 1.92657 A29 1.88493 -0.00001 -0.00004 0.00000 -0.00004 1.88489 A30 1.91485 -0.00001 -0.00003 0.00000 -0.00003 1.91482 A31 1.90215 0.00000 0.00002 0.00001 0.00002 1.90218 A32 1.88999 0.00000 -0.00002 0.00001 0.00000 1.88998 A33 1.92297 0.00000 -0.00002 0.00000 -0.00002 1.92295 A34 1.92519 0.00000 0.00002 0.00000 0.00002 1.92521 A35 1.92880 0.00000 -0.00001 -0.00001 -0.00002 1.92878 A36 1.89861 0.00000 0.00001 0.00000 0.00001 1.89862 A37 1.89676 0.00000 -0.00002 0.00001 -0.00001 1.89675 A38 1.89077 0.00000 0.00002 0.00000 0.00002 1.89079 A39 1.98485 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-3.12786 D47 -1.06475 0.00000 -0.00006 0.00009 0.00002 -1.06472 D48 -0.02862 0.00000 0.00001 0.00003 0.00004 -0.02858 D49 -3.13854 0.00000 0.00012 0.00007 0.00020 -3.13835 D50 2.04363 0.00000 -0.00004 0.00000 -0.00004 2.04359 D51 -1.06629 0.00000 0.00007 0.00005 0.00012 -1.06617 D52 -2.13089 0.00000 -0.00005 0.00001 -0.00004 -2.13093 D53 1.04237 0.00000 0.00006 0.00006 0.00012 1.04250 D54 1.00715 0.00001 0.00009 0.00004 0.00013 1.00728 D55 3.10355 0.00001 0.00010 0.00004 0.00015 3.10370 D56 -1.08926 0.00001 0.00014 0.00004 0.00017 -1.08909 D57 -1.13138 -0.00001 0.00002 0.00008 0.00010 -1.13128 D58 0.96502 -0.00001 0.00004 0.00008 0.00012 0.96514 D59 3.05539 0.00000 0.00007 0.00007 0.00014 3.05554 D60 3.08516 0.00000 0.00005 0.00005 0.00011 3.08527 D61 -1.10163 0.00000 0.00007 0.00005 0.00012 -1.10151 D62 0.98875 0.00000 0.00010 0.00005 0.00015 0.98890 D63 2.36950 0.00000 0.00015 -0.00017 -0.00002 2.36948 D64 -0.78766 0.00000 0.00006 -0.00010 -0.00004 -0.78770 D65 -1.76471 0.00000 0.00017 -0.00018 0.00000 -1.76471 D66 1.36132 0.00000 0.00008 -0.00011 -0.00003 1.36129 D67 0.30945 0.00000 0.00017 -0.00016 0.00001 0.30946 D68 -2.84770 0.00000 0.00008 -0.00009 -0.00001 -2.84771 D69 -0.01463 0.00000 -0.00002 0.00002 0.00000 -0.01464 D70 3.13758 0.00000 0.00003 0.00004 0.00007 3.13766 D71 3.10455 0.00000 -0.00004 0.00001 -0.00003 3.10452 D72 -0.02642 0.00000 0.00002 0.00003 0.00005 -0.02637 D73 2.83158 0.00000 0.00031 0.00005 0.00036 2.83194 D74 -0.30781 0.00000 0.00035 0.00005 0.00040 -0.30741 D75 -0.32113 0.00000 0.00025 0.00003 0.00028 -0.32085 D76 2.82267 0.00000 0.00029 0.00003 0.00032 2.82299 D77 3.13274 0.00000 -0.00006 -0.00002 -0.00008 3.13266 D78 -0.02740 0.00000 0.00001 0.00000 0.00001 -0.02739 D79 -0.01104 0.00000 -0.00010 -0.00002 -0.00013 -0.01117 D80 3.11200 0.00000 -0.00003 -0.00001 -0.00004 3.11197 D81 -3.13629 0.00000 -0.00003 0.00003 0.00000 -3.13629 D82 -0.00136 0.00000 0.00005 0.00001 0.00007 -0.00129 D83 0.00746 0.00000 0.00001 0.00003 0.00004 0.00751 D84 -3.14079 0.00000 0.00009 0.00001 0.00011 -3.14068 D85 0.00718 0.00000 0.00010 0.00000 0.00010 0.00728 D86 3.13916 0.00000 0.00007 0.00002 0.00009 3.13925 D87 -3.11612 0.00000 0.00003 -0.00002 0.00001 -3.11611 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13792 0.00000 -0.00003 0.00003 0.00000 3.13792 D90 0.00035 0.00000 -0.00001 0.00002 0.00001 0.00036 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13165 0.00000 0.00002 0.00000 0.00002 -3.13162 D93 -3.14145 0.00000 -0.00006 -0.00002 -0.00008 -3.14153 D94 0.00334 0.00000 -0.00004 -0.00003 -0.00007 0.00327 D95 -0.00387 0.00000 -0.00008 -0.00002 -0.00010 -0.00397 D96 3.14091 0.00000 -0.00006 -0.00002 -0.00009 3.14082 D97 -0.00009 0.00000 0.00008 -0.00001 0.00007 -0.00002 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13830 0.00000 0.00006 0.00000 0.00006 3.13836 D100 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00338 D101 -3.10994 0.00000 0.00022 0.00005 0.00027 -3.10967 D102 0.02720 0.00000 0.00011 0.00005 0.00016 0.02736 D103 0.00168 0.00000 0.00011 0.00001 0.00012 0.00180 D104 3.13883 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02189 0.00000 -0.00015 0.00000 -0.00015 -0.02203 D106 3.10905 0.00000 -0.00022 -0.00004 -0.00027 3.10878 D107 -3.13276 0.00000 -0.00004 0.00004 0.00001 -3.13275 D108 -0.00182 0.00000 -0.00012 0.00000 -0.00011 -0.00194 D109 3.13918 0.00000 -0.00007 -0.00004 -0.00011 3.13907 D110 -0.00046 0.00000 -0.00002 -0.00002 -0.00003 -0.00049 D111 0.00207 0.00000 0.00004 -0.00004 0.00000 0.00207 D112 -3.13757 0.00000 0.00009 -0.00001 0.00008 -3.13749 D113 -3.14037 0.00000 -0.00003 0.00004 0.00001 -3.14036 D114 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D115 -0.00073 0.00000 -0.00008 0.00001 -0.00007 -0.00080 D116 3.14033 0.00000 -0.00006 0.00001 -0.00005 3.14028 D117 0.00063 0.00000 0.00008 0.00000 0.00008 0.00071 D118 3.14108 0.00000 0.00007 -0.00002 0.00005 3.14113 D119 -3.14043 0.00000 0.00005 0.00001 0.00006 -3.14037 D120 0.00003 0.00000 0.00005 -0.00002 0.00003 0.00006 D121 3.13179 0.00000 -0.00005 -0.00005 -0.00011 3.13168 D122 0.00067 0.00000 0.00002 -0.00001 0.00001 0.00068 D123 -0.00869 0.00000 -0.00005 -0.00003 -0.00008 -0.00877 D124 -3.13981 0.00000 0.00003 0.00001 0.00004 -3.13977 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001719 0.000006 NO RMS Displacement 0.000344 0.000004 NO Predicted change in Energy=-2.317971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992753 7.928487 6.678011 2 9 0 -2.006123 10.812758 2.835809 3 9 0 2.412867 9.468326 0.000661 4 8 0 1.072995 8.393284 4.472215 5 7 0 1.117054 11.170494 5.083864 6 7 0 2.152975 10.907310 5.912438 7 7 0 2.697682 12.553247 4.460791 8 7 0 -0.511496 7.358118 6.486421 9 7 0 3.789831 4.280420 11.977759 10 6 0 3.071602 11.761062 5.500355 11 6 0 1.461917 12.147099 4.227159 12 6 0 -0.104729 10.396273 5.145686 13 6 0 -0.064371 9.169058 4.193949 14 6 0 -1.365270 8.319780 4.372605 15 6 0 -1.374196 7.104583 3.433974 16 6 0 -1.499529 7.859649 5.800810 17 6 0 -2.209108 7.236153 8.041084 18 6 0 -0.890934 7.007115 7.765595 19 6 0 2.997799 4.742965 11.267790 20 6 0 0.109654 6.428578 8.681430 21 6 0 -0.108172 6.398126 10.064321 22 6 0 0.833041 5.842968 10.916262 23 6 0 2.017450 5.315150 10.389215 24 6 0 2.250988 5.347762 9.010060 25 6 0 1.300297 5.901763 8.167104 26 6 0 0.062928 9.652215 2.751844 27 6 0 1.188430 9.324876 1.997746 28 6 0 1.313945 9.798942 0.702152 29 6 0 0.353929 10.599694 0.106157 30 6 0 -0.774591 10.932378 0.847072 31 6 0 -0.898511 10.457761 2.141569 32 1 0 4.043316 11.818609 5.970139 33 1 0 0.791012 12.526860 3.470123 34 1 0 0.903517 7.945348 5.320721 35 1 0 -2.219703 8.957567 4.136281 36 1 0 -2.757582 7.022787 8.946388 37 1 0 -1.011134 6.825456 10.486157 38 1 0 0.658582 5.824864 11.985833 39 1 0 3.169439 4.938916 8.604709 40 1 0 1.474896 5.923269 7.097910 41 1 0 1.961464 8.704530 2.430790 42 1 0 0.486543 10.953079 -0.909112 43 1 0 -1.557684 11.555818 0.432585 44 1 0 -0.946400 11.045012 4.901539 45 1 0 -0.209470 10.061641 6.178070 46 1 0 -0.495349 6.482213 3.615177 47 1 0 -2.271088 6.503661 3.600341 48 1 0 -1.365322 7.426982 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904587 0.000000 3 F 8.728048 5.419689 0.000000 4 O 4.648858 4.244131 4.790173 0.000000 5 N 5.471967 3.864706 5.515021 2.844108 0.000000 6 N 5.994831 5.174231 6.089936 3.092074 1.352380 7 N 7.660648 5.272158 5.430526 4.465986 2.190574 8 N 2.553168 5.243607 7.420913 2.763911 4.376476 9 N 9.348752 12.642775 13.124834 8.979423 10.106564 10 C 7.269931 5.812260 5.994765 4.048879 2.083865 11 C 6.606621 3.967823 5.093468 3.781856 1.344110 12 C 4.096178 3.020643 5.802642 2.419207 1.447754 13 C 4.035468 2.883868 4.879542 1.404585 2.488667 14 C 2.848983 2.997895 5.891296 2.441406 3.846348 15 C 3.717837 3.808897 5.631764 2.954224 5.045800 16 C 1.733187 4.215296 7.178886 2.944115 4.280445 17 C 1.717962 6.318876 9.539058 4.984775 5.940331 18 C 2.539569 6.326875 8.790156 4.077356 5.343913 19 C 8.191480 11.531692 12.231900 7.950443 9.115441 20 C 3.986019 7.607156 9.481593 4.744006 6.036812 21 C 4.704244 8.680010 10.819381 6.053715 7.005827 22 C 6.078557 9.902191 11.609884 6.934510 7.904433 23 C 6.760525 10.171861 11.194966 6.736304 7.952516 24 C 6.292489 9.279577 9.908305 5.590609 7.113721 25 C 4.975468 7.966994 8.980477 4.462236 6.107329 26 C 5.265284 2.373790 3.622849 2.358987 2.975680 27 C 6.429391 3.622335 2.346949 2.646542 3.596599 28 C 7.599811 4.074698 1.345001 4.030794 4.595576 29 C 7.843781 3.614726 2.351669 4.944468 5.068111 30 C 6.924121 2.342232 3.608289 4.796064 4.646012 31 C 5.600213 1.354547 4.065426 3.685215 3.636976 32 H 8.070960 6.887050 6.619430 4.774875 3.125467 33 H 6.764056 3.341326 4.901246 4.262646 2.133118 34 H 4.125947 4.781509 5.735907 0.974337 3.240874 35 H 2.849035 2.275649 6.230965 3.357548 4.114475 36 H 2.453799 7.229643 10.617920 6.047298 6.865520 37 H 4.432321 8.684262 11.342582 6.555088 7.252124 38 H 6.777201 10.756518 12.648979 7.951288 8.742032 39 H 7.114935 9.724642 9.752825 5.779727 7.445885 40 H 4.914988 7.361393 7.988627 3.627227 5.631856 41 H 6.571560 4.511143 2.587020 2.248036 3.719249 42 H 8.877956 4.500834 2.596710 5.987918 6.029974 43 H 7.363580 2.555137 4.506602 5.765475 5.379321 44 H 4.129908 2.333279 6.147293 3.360645 2.075290 45 H 3.542168 3.868184 6.737140 2.708888 2.046095 46 H 4.208287 4.652254 5.517183 2.616565 5.170770 47 H 3.467417 4.384408 6.609566 3.938747 5.954802 48 H 4.613420 3.474549 4.914534 3.348595 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474999 6.433612 0.000000 9 N 9.131434 11.231085 7.624201 0.000000 10 C 1.320068 1.359437 5.761668 9.921321 0.000000 11 C 2.203361 1.321611 5.650925 11.286080 2.088333 12 C 2.438502 3.602100 3.345656 9.962354 3.475272 13 C 3.300204 4.376400 2.955478 9.967013 4.273114 14 C 4.630814 5.868356 2.474256 10.036427 5.727134 15 C 5.748430 6.879134 3.182132 10.374938 6.761497 16 C 4.758307 6.437554 1.302999 8.884983 6.017186 17 C 6.085745 8.072582 2.305155 7.760221 7.403782 18 C 5.283094 7.386438 1.379660 6.861979 6.590372 19 C 8.209304 10.364643 6.481949 1.159879 9.084186 20 C 5.648142 7.875484 2.463318 5.387399 6.879516 21 C 6.533273 8.783956 3.726342 4.831185 7.726695 22 C 7.240721 9.496201 4.871032 3.508695 8.328687 23 C 7.164646 9.380777 5.079477 2.595279 8.158551 24 C 6.365017 8.533135 4.247541 3.509201 7.356755 25 C 5.555725 7.741556 2.868494 4.831938 6.676859 26 C 3.991605 4.275327 4.420397 11.307674 4.588427 27 C 4.331195 4.332067 5.187107 11.481049 4.663647 28 C 5.392543 4.860894 6.538166 12.795445 5.473758 29 C 6.086386 5.317178 7.208644 13.880691 6.150764 30 C 5.850572 5.267150 6.681826 13.746806 6.093682 31 C 4.871664 4.764710 5.351197 12.525603 5.361141 32 H 2.099330 2.151407 6.396001 9.642617 1.080850 33 H 3.231530 2.148839 6.124579 12.221970 3.147916 34 H 3.268714 5.019088 1.925086 8.128879 4.392326 35 H 5.106520 6.100402 3.316529 10.930644 6.141514 36 H 6.957581 8.970311 3.347953 7.718705 8.264730 37 H 6.898697 9.103183 4.065865 5.634834 8.117090 38 H 8.059193 10.298317 5.827820 3.491431 9.117156 39 H 6.625953 8.681742 4.887634 3.492273 7.495883 40 H 5.167766 7.239214 2.525563 5.645423 6.259511 41 H 4.124414 4.413111 4.937256 10.679902 4.471803 42 H 7.022295 6.023747 8.283341 14.883130 6.958207 43 H 6.649687 5.943858 7.440707 14.656684 6.866929 44 H 3.262974 3.968421 4.036605 10.874948 4.125002 45 H 2.523264 4.196270 2.737761 9.113359 3.756695 46 H 5.645574 6.911437 3.001918 9.651085 6.644041 47 H 6.656594 7.875693 3.486506 10.576327 7.732700 48 H 6.074195 6.860985 4.184633 11.331104 6.938469 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346549 1.553541 0.000000 14 C 4.760516 2.549204 1.563819 0.000000 15 C 5.839490 3.921317 2.560324 1.535517 0.000000 16 C 5.443231 2.968016 2.521157 1.506491 2.487517 17 C 7.220792 4.774736 4.810038 3.917148 4.683999 18 C 6.669022 4.355276 4.256037 3.668850 4.359585 19 C 10.332019 8.891892 8.888555 8.909184 9.276866 20 C 7.373643 5.318839 5.260989 4.931330 5.494960 21 C 8.341961 6.338625 6.491629 6.137482 6.787002 22 C 9.213123 7.410233 7.553656 7.333936 7.902417 23 C 9.217107 7.603687 7.587351 7.527960 7.942336 24 C 8.350434 6.780137 6.569484 6.589097 6.879034 25 C 7.386034 5.594970 5.321982 5.229749 5.567962 26 C 3.218411 2.512411 1.526209 2.538109 3.003508 27 C 3.606940 3.567867 2.533199 3.629264 3.682324 28 C 4.238090 4.702598 3.806462 4.778947 4.684925 29 C 4.539247 5.064445 4.351062 5.133833 5.126070 30 C 4.231136 4.383400 3.849064 4.427635 4.658712 31 C 3.574237 3.107827 2.562969 3.125116 3.624968 32 H 3.132012 4.461955 5.200775 6.636770 7.616010 33 H 1.080480 2.854691 3.539836 4.812852 5.838709 34 H 4.377487 2.655980 1.924548 2.487271 3.074846 35 H 4.871930 2.749889 2.166451 1.092098 2.154453 36 H 8.144560 5.732659 5.869032 4.953808 5.683938 37 H 8.579680 6.487907 6.780908 6.303486 7.067037 38 H 10.040568 8.262448 8.509980 8.263282 8.882801 39 H 8.604445 7.243464 6.914219 7.064314 7.216040 40 H 6.854009 5.129734 4.619251 4.608373 4.789286 41 H 3.915070 3.808125 2.725532 3.871155 3.833124 42 H 5.362679 6.109027 5.433919 6.185468 6.093905 43 H 4.885325 5.066453 4.698348 5.102228 5.371732 44 H 2.733016 1.090357 2.190403 2.807510 4.226552 45 H 3.308885 1.090306 2.180481 2.762184 4.198910 46 H 6.024644 4.220771 2.782059 2.169588 1.092040 47 H 6.795338 4.715255 3.510884 2.171448 1.092336 48 H 5.800557 4.242332 2.824905 2.173988 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431271 0.000000 18 C 2.226563 1.365993 0.000000 19 C 7.734828 6.613584 5.702104 0.000000 20 C 3.596583 2.537494 1.474664 4.227521 0.000000 21 C 4.716933 3.034750 2.503543 3.719536 1.400272 22 C 5.972917 4.411608 3.775451 2.453519 2.420888 23 C 6.316413 5.202668 4.266711 1.435401 2.792120 24 C 5.538524 4.939372 3.764813 2.453742 2.421048 25 C 4.155923 3.756647 2.486866 3.720024 1.399892 26 C 3.866621 6.243041 5.748400 10.258438 6.749371 27 C 4.882142 7.240715 6.554681 10.497687 7.363690 28 C 6.137817 8.534618 7.908729 11.833468 8.745201 29 C 6.585760 8.991420 8.551216 12.879184 9.539035 30 C 5.874241 8.214239 7.955324 12.693743 9.079827 31 C 4.527853 6.848409 6.598233 11.451115 7.747290 32 H 6.813602 8.023747 7.121864 8.900728 7.202585 33 H 5.697503 7.608284 7.193580 11.236661 8.050528 34 H 2.452032 4.194254 3.174546 7.071698 3.771628 35 H 2.120078 4.267419 4.329181 9.789976 5.699129 36 H 3.489655 1.079780 2.208822 6.611422 2.940124 37 H 4.822921 2.753579 2.729269 4.584677 2.161184 38 H 6.859469 5.077049 4.648562 2.675449 3.403656 39 H 6.179951 5.875690 4.633377 2.675791 3.404007 40 H 3.778789 4.023074 2.686574 4.593500 2.150990 41 H 4.904012 7.143193 6.283115 9.739639 6.905046 42 H 7.650938 10.059229 9.629050 13.897801 10.610921 43 H 6.517890 8.773433 8.654958 13.585620 9.854545 44 H 3.355768 5.094957 4.950808 9.787832 6.059232 45 H 2.579796 3.930999 3.509239 8.029953 4.423550 46 H 2.771768 4.805626 4.202139 8.590085 5.102531 47 H 2.697419 4.501176 4.416745 9.468421 5.611688 48 H 3.440364 5.716521 5.412398 10.249333 6.538304 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407625 1.399712 0.000000 24 C 2.789331 2.426810 1.399168 0.000000 25 C 2.414455 2.789203 2.407530 1.386112 0.000000 26 C 8.005666 9.042188 8.997762 7.904504 6.702389 27 C 8.678518 9.580705 9.337126 8.131359 7.056287 28 C 10.061718 10.963988 10.697592 9.471662 8.421027 29 C 10.818121 11.820083 11.680539 10.510048 9.377902 30 C 10.293747 11.396278 11.419335 10.342941 9.121135 31 C 8.937297 10.064285 10.147558 9.121820 7.867588 32 H 7.961081 8.395135 8.119566 7.370578 6.881852 33 H 9.047284 10.006056 10.069098 9.184872 8.137132 34 H 5.091086 5.977880 5.817939 4.708965 3.526411 35 H 6.793450 8.061521 8.385693 7.534686 6.162457 36 H 2.942678 4.262036 5.272447 5.281623 4.281397 37 H 1.084388 2.133367 3.385667 3.873485 3.402048 38 H 2.146800 1.083857 2.157666 3.408608 3.873036 39 H 3.873305 3.408715 2.157103 1.083981 2.147618 40 H 3.395760 3.872755 3.390701 2.142392 1.083569 41 H 8.238549 9.025803 8.650292 7.391787 6.418563 42 H 11.896114 12.886922 12.719360 11.529216 10.419006 43 H 11.021489 12.176194 12.282589 11.252512 9.997959 44 H 6.996463 8.148900 8.469375 7.717635 6.493426 45 H 5.341774 6.429191 6.724737 6.024506 4.851828 46 H 6.461303 7.448429 7.318728 6.159067 4.927606 47 H 6.817066 7.974637 8.117446 7.144952 5.828584 48 H 7.843981 8.946073 8.937786 7.824369 6.542333 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405786 1.385300 0.000000 29 C 2.825254 2.428923 1.384935 0.000000 30 C 2.443033 2.785959 2.380685 1.390393 0.000000 31 C 1.394885 2.378957 2.720464 2.394087 1.384319 32 H 5.558253 5.490808 6.267392 7.034459 7.088261 33 H 3.051166 3.546623 3.921308 3.901446 3.445851 34 H 3.196735 3.609215 4.993539 5.877013 5.634884 35 H 2.758552 4.040250 4.998782 5.055895 4.099649 36 H 7.296680 8.315903 9.604779 10.031224 9.209564 37 H 8.304443 9.118021 10.486866 11.128912 10.480206 38 H 10.013490 10.596825 11.980995 12.806972 12.337450 39 H 8.131521 8.173922 9.461137 10.592304 10.566830 40 H 5.898050 6.137155 7.480138 8.485879 8.320117 41 H 2.146071 1.081636 2.145974 3.402901 3.867488 42 H 3.908234 3.404925 2.147743 1.083161 2.162192 43 H 3.410140 3.868847 3.377208 2.162174 1.083380 44 H 2.753146 3.993542 4.929168 4.988472 4.059668 45 H 3.461338 4.469011 5.689946 6.121687 5.431122 46 H 3.332556 3.678577 4.770739 5.476144 5.248271 47 H 4.010108 4.742977 5.666642 5.989785 5.425266 48 H 2.668745 3.205906 3.956620 4.270796 3.875386 31 32 33 34 35 31 C 0.000000 32 H 6.397773 0.000000 33 H 2.983407 4.162832 0.000000 34 H 4.434696 5.028144 4.942430 0.000000 35 H 2.824006 7.125588 4.716782 3.490270 0.000000 36 H 7.846066 8.837997 8.536792 5.234522 5.212467 37 H 9.101565 8.418638 9.218377 5.621546 6.806428 38 H 10.990806 9.141662 10.837509 6.998583 8.928260 39 H 9.422210 7.418545 9.465610 4.995760 8.072128 40 H 7.124606 6.528682 7.565445 2.752033 5.623903 41 H 3.367035 5.153503 4.130421 3.169750 4.522708 42 H 3.386793 7.792552 4.663388 6.930450 6.063154 43 H 2.135618 7.880657 3.960547 6.556438 4.572368 44 H 2.822161 5.161165 2.695074 3.633981 2.562098 45 H 4.114005 4.606122 3.796215 2.540174 3.070655 46 H 4.258995 7.390700 6.181709 2.646974 3.061425 47 H 4.432481 8.586985 6.758131 3.887966 2.512275 48 H 3.076597 7.832897 5.641306 3.742073 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726883 2.457268 0.000000 39 H 6.291966 4.957426 4.303639 0.000000 40 H 4.747597 4.298198 4.956596 2.472017 0.000000 41 H 8.218922 8.789551 10.064236 7.331871 5.454739 42 H 11.095153 12.211981 13.878321 11.570691 9.507273 43 H 9.719721 11.124269 13.085611 11.528777 9.238438 44 H 5.984938 6.999772 8.945007 8.242452 6.076099 45 H 4.836434 5.447492 7.241126 6.599084 4.561724 46 H 5.816504 6.898856 8.475350 6.380272 4.040262 47 H 5.393179 7.007532 8.908435 7.555889 5.157737 48 H 6.714368 8.125796 9.936564 8.085306 5.699882 41 42 43 44 45 41 H 0.000000 42 H 4.287926 0.000000 43 H 4.950462 2.518394 0.000000 44 H 4.476397 5.985436 4.539399 0.000000 45 H 4.538372 7.176855 6.087762 1.771896 0.000000 46 H 3.518153 6.435989 6.082674 4.762070 4.411627 47 H 4.911840 6.909198 6.005657 4.906300 4.853265 48 H 3.563884 5.171996 4.573547 4.423963 4.756456 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774689 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318942 0.0729677 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4687270990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4262703646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000504 0.000000 0.000028 Rot= 1.000000 0.000001 -0.000007 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 5.33D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3670 3509. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 0.000000506 0.000003940 -0.000003220 2 9 -0.000002908 0.000001983 -0.000001677 3 9 -0.000006048 -0.000000380 -0.000000232 4 8 -0.000004585 0.000000628 -0.000005786 5 7 0.000005607 -0.000004584 0.000002218 6 7 -0.000001663 0.000000317 0.000001643 7 7 -0.000006900 -0.000000958 -0.000002452 8 7 -0.000003579 0.000000236 -0.000000711 9 7 0.000002769 -0.000003921 -0.000000957 10 6 -0.000002460 -0.000004234 -0.000003674 11 6 0.000009481 0.000002831 -0.000000526 12 6 -0.000001168 0.000004972 0.000005849 13 6 0.000005918 0.000000206 -0.000001009 14 6 0.000000837 0.000000305 0.000005363 15 6 -0.000001802 0.000005085 0.000000019 16 6 -0.000002384 0.000000464 0.000007428 17 6 -0.000002076 0.000001023 0.000000929 18 6 0.000004317 0.000000874 -0.000005531 19 6 0.000001314 -0.000003867 -0.000000845 20 6 0.000003650 0.000000383 0.000002535 21 6 -0.000000979 -0.000000693 -0.000001918 22 6 0.000002034 -0.000003106 -0.000003404 23 6 -0.000003030 0.000000899 -0.000001796 24 6 -0.000000765 -0.000000987 0.000003105 25 6 -0.000003119 -0.000000993 -0.000002950 26 6 0.000005507 -0.000002072 -0.000003053 27 6 -0.000002679 0.000000109 -0.000000315 28 6 0.000003481 -0.000002714 0.000003510 29 6 -0.000000710 0.000000871 -0.000002654 30 6 -0.000001146 0.000001589 0.000002160 31 6 0.000001133 0.000002318 0.000002282 32 1 0.000002863 -0.000002289 -0.000001953 33 1 0.000005142 -0.000001054 0.000002347 34 1 -0.000001949 -0.000000918 0.000000822 35 1 0.000001295 0.000000104 0.000002441 36 1 -0.000000388 0.000000131 0.000003706 37 1 0.000000104 0.000001068 -0.000001120 38 1 0.000001431 -0.000000936 0.000000115 39 1 -0.000001290 -0.000002726 -0.000001471 40 1 -0.000002139 -0.000000277 -0.000000749 41 1 -0.000001084 0.000000715 -0.000001413 42 1 -0.000001151 0.000001215 0.000000336 43 1 -0.000000893 0.000002397 0.000000017 44 1 0.000003584 -0.000002347 0.000000899 45 1 0.000001290 0.000002180 0.000001598 46 1 -0.000000992 0.000000347 -0.000000621 47 1 -0.000002989 0.000001382 0.000001004 48 1 -0.000001388 0.000000481 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009481 RMS 0.000002732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011376 RMS 0.000001816 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 DE= -2.03D-08 DEPred=-2.32D-08 R= 8.77D-01 Trust test= 8.77D-01 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00008 0.00075 0.00126 0.00210 Eigenvalues --- 0.00335 0.00397 0.00503 0.00687 0.00848 Eigenvalues --- 0.01052 0.01136 0.01255 0.01271 0.01504 Eigenvalues --- 0.01544 0.01721 0.01730 0.01843 0.01996 Eigenvalues --- 0.02036 0.02087 0.02118 0.02155 0.02174 Eigenvalues --- 0.02203 0.02251 0.02281 0.02315 0.02405 Eigenvalues --- 0.02505 0.02796 0.03008 0.03048 0.03298 Eigenvalues --- 0.03572 0.04311 0.04424 0.04633 0.04855 Eigenvalues --- 0.04945 0.05274 0.05370 0.05487 0.05979 Eigenvalues --- 0.06827 0.07384 0.07742 0.07854 0.08327 Eigenvalues --- 0.09223 0.10170 0.11447 0.12551 0.12624 Eigenvalues --- 0.13038 0.13745 0.14508 0.14726 0.15143 Eigenvalues --- 0.15214 0.15431 0.15598 0.15923 0.16208 Eigenvalues --- 0.16333 0.17006 0.17338 0.18322 0.18526 Eigenvalues --- 0.19483 0.19582 0.19942 0.21084 0.21399 Eigenvalues --- 0.21856 0.21883 0.22217 0.22396 0.22755 Eigenvalues --- 0.23308 0.24097 0.24171 0.24754 0.24962 Eigenvalues --- 0.25661 0.26846 0.27071 0.27521 0.28683 Eigenvalues --- 0.29103 0.30194 0.31568 0.31737 0.32942 Eigenvalues --- 0.33103 0.33759 0.33923 0.34095 0.34396 Eigenvalues --- 0.34738 0.34945 0.35219 0.35356 0.35476 Eigenvalues --- 0.35527 0.35578 0.35652 0.35773 0.35806 Eigenvalues --- 0.35979 0.36422 0.37203 0.38350 0.38706 Eigenvalues --- 0.39021 0.40275 0.40523 0.41700 0.42408 Eigenvalues --- 0.42841 0.43670 0.44401 0.45501 0.46526 Eigenvalues --- 0.47144 0.47434 0.47952 0.48549 0.49306 Eigenvalues --- 0.50547 0.51671 0.52366 0.53988 0.58061 Eigenvalues --- 0.58394 0.61356 1.20905 Eigenvalue 1 is 3.08D-08 Eigenvector: D73 D74 D75 D76 D32 1 0.30362 0.28505 0.26607 0.24750 0.18361 D38 D35 D30 D31 D57 1 0.17512 0.17148 0.15965 0.15683 -0.15353 Eigenvalue 2 is 7.89D-05 Eigenvector: D63 D67 D38 D37 D65 1 -0.22140 -0.21831 0.21760 0.21464 -0.20771 D32 D31 D35 D34 D5 1 0.20671 0.20375 0.20330 0.20034 0.19232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-1.64088797D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01640 0.00795 1.13183 -0.19635 0.04017 Iteration 1 RMS(Cart)= 0.00020310 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 3.27525 0.00000 -0.00001 0.00000 -0.00002 3.27523 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00000 -0.00001 2.54167 R5 2.65428 -0.00001 -0.00002 -0.00001 -0.00002 2.65426 R6 1.84123 0.00000 0.00001 0.00000 0.00000 1.84123 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00001 2.54001 R9 2.73586 0.00000 -0.00001 0.00001 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49748 -0.00001 -0.00002 0.00000 -0.00002 2.49747 R13 2.46231 0.00000 -0.00001 0.00001 0.00000 2.46231 R14 2.60718 0.00000 -0.00001 -0.00001 -0.00002 2.60716 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93577 0.00000 0.00001 0.00002 0.00003 2.93580 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06377 0.00000 -0.00001 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00001 2.78672 R32 2.71251 0.00000 0.00001 0.00001 0.00002 2.71254 R33 2.64613 0.00000 -0.00001 0.00000 0.00000 2.64613 R34 2.64541 0.00000 -0.00001 0.00000 -0.00001 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64405 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00001 -0.00001 0.00000 2.63595 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56336 A2 1.86042 0.00000 -0.00001 0.00000 -0.00001 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 -0.00001 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00001 0.00000 2.25532 A6 1.78844 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00000 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00001 2.00887 A10 2.12278 0.00000 0.00000 0.00000 0.00001 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00001 0.00000 1.95450 A16 1.90043 0.00000 0.00002 0.00000 0.00002 1.90045 A17 1.86046 0.00000 0.00000 -0.00001 -0.00001 1.86046 A18 1.93144 0.00000 -0.00002 -0.00001 -0.00003 1.93141 A19 1.91785 0.00000 0.00003 0.00000 0.00003 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91343 0.00000 0.00002 0.00001 0.00003 1.91346 A22 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86973 0.00000 -0.00001 0.00001 0.00000 1.86973 A24 1.91496 0.00000 -0.00001 -0.00001 -0.00002 1.91493 A25 1.90811 0.00000 0.00002 0.00001 0.00002 1.90814 A26 1.92758 0.00000 0.00000 -0.00001 -0.00001 1.92756 A27 1.94420 0.00000 -0.00001 0.00000 -0.00001 1.94419 A28 1.92657 0.00000 0.00003 0.00000 0.00003 1.92660 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90218 0.00000 -0.00001 0.00000 0.00000 1.90217 A32 1.88998 0.00000 -0.00001 0.00001 0.00000 1.88998 A33 1.92295 0.00000 0.00000 0.00001 0.00000 1.92295 A34 1.92521 0.00000 0.00000 -0.00001 0.00000 1.92521 A35 1.92878 0.00000 0.00002 -0.00001 0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89675 0.00000 -0.00001 0.00000 -0.00001 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00001 0.00001 0.00001 1.98480 A40 2.14655 0.00000 0.00000 -0.00001 -0.00002 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 -0.00001 0.00000 0.00000 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 -0.00001 -0.00001 -0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10034 0.00000 -0.00001 -0.00001 -0.00002 2.10032 A53 2.07641 0.00000 0.00002 0.00001 0.00002 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00001 2.09915 A56 2.09610 0.00000 0.00000 0.00000 -0.00001 2.09610 A57 2.09182 0.00000 0.00003 0.00000 0.00003 2.09185 A58 2.09280 0.00000 -0.00002 -0.00001 -0.00003 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08780 0.00000 0.00001 0.00000 0.00001 2.08781 A61 2.09582 0.00000 0.00000 0.00000 -0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08531 0.00000 0.00000 0.00000 -0.00001 2.08530 A65 2.09150 0.00000 0.00001 0.00001 0.00002 2.09152 A66 2.09930 0.00000 -0.00001 0.00000 0.00000 2.09930 A67 2.13973 0.00000 0.00001 -0.00001 0.00000 2.13973 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00001 0.00000 0.00001 2.08889 A71 2.10128 0.00000 -0.00001 0.00000 -0.00001 2.10126 A72 2.06882 0.00000 0.00001 0.00000 0.00001 2.06883 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10265 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00000 0.00000 0.00001 2.08330 A81 2.08372 0.00000 0.00002 0.00000 0.00001 2.08373 A82 2.05174 0.00000 -0.00001 0.00000 -0.00001 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00004 -0.00002 0.00002 3.14155 A85 3.14184 0.00000 -0.00002 0.00002 0.00000 3.14184 D1 0.00028 0.00000 0.00000 0.00004 0.00004 0.00032 D2 3.12765 0.00000 -0.00007 0.00004 -0.00003 3.12762 D3 0.00804 0.00000 0.00001 -0.00004 -0.00002 0.00802 D4 -3.11316 0.00000 0.00000 -0.00001 0.00000 -3.11317 D5 1.26608 0.00000 0.00001 -0.00004 -0.00003 1.26606 D6 -0.84723 0.00000 0.00002 -0.00003 -0.00001 -0.84724 D7 -2.94837 0.00000 0.00003 -0.00002 0.00001 -2.94836 D8 0.00504 0.00000 -0.00001 -0.00002 -0.00003 0.00501 D9 3.08679 0.00000 -0.00002 -0.00003 -0.00004 3.08674 D10 -0.00601 0.00000 0.00000 0.00001 0.00001 -0.00599 D11 -3.13994 0.00000 -0.00001 0.00001 0.00000 -3.13994 D12 -3.08143 0.00000 0.00001 0.00002 0.00003 -3.08140 D13 0.06783 0.00000 0.00000 0.00002 0.00002 0.06785 D14 -1.58146 0.00000 -0.00014 -0.00001 -0.00015 -1.58161 D15 2.56011 0.00000 -0.00011 -0.00001 -0.00012 2.55999 D16 0.51649 0.00000 -0.00012 0.00000 -0.00012 0.51637 D17 1.48734 0.00000 -0.00015 -0.00002 -0.00017 1.48717 D18 -0.65428 0.00000 -0.00012 -0.00002 -0.00014 -0.65442 D19 -2.69790 0.00000 -0.00013 -0.00002 -0.00014 -2.69804 D20 -0.00263 0.00000 0.00002 0.00002 0.00003 -0.00260 D21 3.13197 0.00000 0.00002 -0.00001 0.00001 3.13198 D22 -0.00080 0.00000 -0.00002 -0.00001 -0.00003 -0.00082 D23 -3.13527 0.00000 -0.00002 0.00002 0.00000 -3.13527 D24 0.00404 0.00000 0.00001 0.00000 0.00001 0.00405 D25 3.13762 0.00000 0.00002 0.00000 0.00002 3.13763 D26 -0.00854 0.00000 -0.00001 -0.00003 -0.00004 -0.00858 D27 -3.13586 0.00000 0.00006 -0.00003 0.00002 -3.13583 D28 0.01515 0.00000 0.00002 0.00000 0.00002 0.01517 D29 -3.13630 0.00000 0.00004 0.00002 0.00006 -3.13625 D30 0.95382 0.00000 -0.00005 -0.00006 -0.00011 0.95371 D31 3.07588 0.00000 -0.00005 -0.00007 -0.00012 3.07575 D32 -1.09098 0.00000 -0.00006 -0.00008 -0.00014 -1.09112 D33 3.07773 0.00000 -0.00006 -0.00006 -0.00012 3.07762 D34 -1.08340 0.00000 -0.00006 -0.00007 -0.00013 -1.08353 D35 1.03293 0.00000 -0.00006 -0.00008 -0.00014 1.03279 D36 -1.11033 0.00000 -0.00006 -0.00006 -0.00012 -1.11045 D37 1.01172 0.00000 -0.00006 -0.00007 -0.00013 1.01159 D38 3.12806 0.00000 -0.00006 -0.00008 -0.00014 3.12791 D39 -1.04266 0.00000 -0.00008 -0.00002 -0.00009 -1.04276 D40 1.08913 0.00000 -0.00007 -0.00002 -0.00008 1.08904 D41 -3.13092 0.00000 -0.00006 -0.00001 -0.00008 -3.13100 D42 3.12812 0.00000 -0.00009 -0.00002 -0.00011 3.12801 D43 -1.02328 0.00000 -0.00008 -0.00002 -0.00010 -1.02338 D44 1.03986 0.00000 -0.00008 -0.00001 -0.00009 1.03977 D45 1.02354 0.00000 -0.00010 -0.00002 -0.00011 1.02342 D46 -3.12786 0.00000 -0.00009 -0.00002 -0.00011 -3.12797 D47 -1.06472 0.00000 -0.00009 -0.00001 -0.00010 -1.06482 D48 -0.02858 0.00000 -0.00002 -0.00001 -0.00004 -0.02862 D49 -3.13835 0.00000 -0.00007 0.00001 -0.00006 -3.13841 D50 2.04359 0.00000 0.00000 0.00001 0.00001 2.04360 D51 -1.06617 0.00000 -0.00004 0.00003 -0.00002 -1.06619 D52 -2.13093 0.00000 -0.00001 0.00000 -0.00001 -2.13094 D53 1.04250 0.00000 -0.00005 0.00002 -0.00003 1.04246 D54 1.00728 0.00000 -0.00005 0.00004 -0.00001 1.00727 D55 3.10370 0.00000 -0.00005 0.00004 -0.00001 3.10369 D56 -1.08909 0.00000 -0.00004 0.00004 -0.00001 -1.08909 D57 -1.13128 0.00000 -0.00008 0.00004 -0.00004 -1.13132 D58 0.96514 0.00000 -0.00008 0.00005 -0.00004 0.96510 D59 3.05554 0.00000 -0.00008 0.00004 -0.00003 3.05550 D60 3.08527 0.00000 -0.00006 0.00003 -0.00003 3.08524 D61 -1.10151 0.00000 -0.00006 0.00004 -0.00003 -1.10153 D62 0.98890 0.00000 -0.00005 0.00003 -0.00002 0.98887 D63 2.36948 0.00000 0.00018 0.00001 0.00019 2.36967 D64 -0.78770 0.00000 0.00011 0.00001 0.00012 -0.78758 D65 -1.76471 0.00000 0.00019 0.00000 0.00019 -1.76452 D66 1.36129 0.00000 0.00011 0.00001 0.00012 1.36142 D67 0.30946 0.00000 0.00017 0.00001 0.00018 0.30965 D68 -2.84771 0.00000 0.00010 0.00002 0.00012 -2.84760 D69 -0.01464 0.00000 -0.00002 0.00003 0.00001 -0.01463 D70 3.13766 0.00000 -0.00004 0.00001 -0.00003 3.13763 D71 3.10452 0.00000 -0.00001 0.00000 -0.00001 3.10450 D72 -0.02637 0.00000 -0.00003 -0.00002 -0.00006 -0.02643 D73 2.83194 0.00000 -0.00005 -0.00003 -0.00008 2.83186 D74 -0.30741 0.00000 -0.00005 -0.00003 -0.00008 -0.30748 D75 -0.32085 0.00000 -0.00003 -0.00001 -0.00003 -0.32088 D76 2.82299 0.00000 -0.00003 -0.00001 -0.00004 2.82296 D77 3.13266 0.00000 0.00002 0.00000 0.00002 3.13268 D78 -0.02739 0.00000 0.00000 0.00001 0.00001 -0.02738 D79 -0.01117 0.00000 0.00002 0.00000 0.00002 -0.01115 D80 3.11197 0.00000 0.00001 0.00000 0.00001 3.11198 D81 -3.13629 0.00000 -0.00003 -0.00001 -0.00004 -3.13633 D82 -0.00129 0.00000 -0.00001 0.00000 -0.00001 -0.00130 D83 0.00751 0.00000 -0.00003 -0.00001 -0.00004 0.00747 D84 -3.14068 0.00000 -0.00001 0.00000 -0.00001 -3.14069 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13925 0.00000 -0.00002 0.00000 -0.00002 3.13923 D87 -3.11611 0.00000 0.00002 0.00000 0.00002 -3.11609 D88 0.01586 0.00000 0.00000 -0.00001 -0.00001 0.01585 D89 3.13792 0.00000 -0.00003 -0.00002 -0.00004 3.13788 D90 0.00036 0.00000 -0.00002 -0.00001 -0.00003 0.00034 D91 0.00594 0.00000 0.00000 -0.00001 -0.00001 0.00592 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14153 0.00000 0.00002 0.00001 0.00003 -3.14150 D94 0.00327 0.00000 0.00003 0.00001 0.00004 0.00330 D95 -0.00397 0.00000 0.00001 0.00000 0.00001 -0.00396 D96 3.14082 0.00000 0.00002 0.00000 0.00002 3.14084 D97 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D98 -3.13500 0.00000 0.00000 0.00000 -0.00001 -3.13501 D99 3.13836 0.00000 0.00000 0.00001 0.00001 3.13837 D100 0.00338 0.00000 -0.00001 0.00000 -0.00002 0.00337 D101 -3.10967 0.00000 -0.00006 0.00002 -0.00003 -3.10970 D102 0.02736 0.00000 -0.00005 0.00002 -0.00003 0.02733 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D104 3.13883 0.00000 -0.00001 0.00000 -0.00001 3.13883 D105 -0.02203 0.00000 0.00000 -0.00002 -0.00002 -0.02205 D106 3.10878 0.00000 0.00004 -0.00003 0.00002 3.10880 D107 -3.13275 0.00000 -0.00004 0.00000 -0.00004 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13907 0.00000 0.00004 0.00001 0.00006 3.13913 D110 -0.00049 0.00000 0.00002 0.00000 0.00002 -0.00048 D111 0.00207 0.00000 0.00004 0.00002 0.00006 0.00213 D112 -3.13749 0.00000 0.00001 0.00001 0.00002 -3.13747 D113 -3.14036 0.00000 -0.00003 -0.00002 -0.00005 -3.14041 D114 0.00072 0.00000 -0.00003 -0.00002 -0.00005 0.00067 D115 -0.00080 0.00000 -0.00001 0.00000 -0.00001 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14113 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14037 0.00000 -0.00001 0.00000 0.00000 -3.14037 D120 0.00006 0.00000 0.00002 0.00000 0.00002 0.00008 D121 3.13168 0.00000 0.00005 -0.00001 0.00005 3.13173 D122 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00877 0.00000 0.00003 -0.00001 0.00002 -0.00875 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001049 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-2.686760D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928270 6.677942 2 9 0 -2.006173 10.812762 2.835723 3 9 0 2.412786 9.468116 0.000638 4 8 0 1.072912 8.393311 4.472240 5 7 0 1.117104 11.170470 5.084006 6 7 0 2.152835 10.907303 5.912812 7 7 0 2.697992 12.552961 4.461011 8 7 0 -0.511522 7.358154 6.486399 9 7 0 3.790113 4.280805 11.977676 10 6 0 3.071636 11.760877 5.500751 11 6 0 1.462232 12.146915 4.227220 12 6 0 -0.104763 10.396366 5.145700 13 6 0 -0.064410 9.169127 4.193969 14 6 0 -1.365336 8.319896 4.372638 15 6 0 -1.374353 7.104767 3.433919 16 6 0 -1.499581 7.859665 5.800809 17 6 0 -2.209171 7.235914 8.040996 18 6 0 -0.890963 7.007021 7.765526 19 6 0 2.997994 4.743248 11.267738 20 6 0 0.109663 6.428549 8.681367 21 6 0 -0.108186 6.398066 10.064252 22 6 0 0.833072 5.842993 10.916206 23 6 0 2.017545 5.315309 10.389174 24 6 0 2.251089 5.347938 9.010020 25 6 0 1.300348 5.901836 8.167047 26 6 0 0.062899 9.652233 2.751843 27 6 0 1.188394 9.324846 1.997761 28 6 0 1.313905 9.798827 0.702139 29 6 0 0.353896 10.599565 0.106101 30 6 0 -0.774617 10.932302 0.847007 31 6 0 -0.898537 10.457750 2.141529 32 1 0 4.043274 11.818393 5.970694 33 1 0 0.791516 12.526638 3.470004 34 1 0 0.903413 7.945401 5.320758 35 1 0 -2.219746 8.957737 4.136387 36 1 0 -2.757646 7.022411 8.946272 37 1 0 -1.011201 6.825319 10.486054 38 1 0 0.658612 5.824879 11.985778 39 1 0 3.169583 4.939176 8.604683 40 1 0 1.474944 5.923366 7.097855 41 1 0 1.961432 8.704526 2.430829 42 1 0 0.486509 10.952895 -0.909188 43 1 0 -1.557711 11.555716 0.432477 44 1 0 -0.946348 11.045160 4.901427 45 1 0 -0.209657 10.061783 6.178085 46 1 0 -0.495514 6.482353 3.615024 47 1 0 -2.271257 6.503862 3.600294 48 1 0 -1.365525 7.427232 2.390365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904739 0.000000 3 F 8.728021 5.419684 0.000000 4 O 4.648845 4.244137 4.790166 0.000000 5 N 5.472127 3.864918 5.515200 2.844085 0.000000 6 N 5.994838 5.174433 6.090373 3.092189 1.352374 7 N 7.660820 5.272477 5.430703 4.465836 2.190573 8 N 2.553171 5.243637 7.420823 2.763841 4.376400 9 N 9.348780 12.642733 13.124582 8.979279 10.106193 10 C 7.269978 5.812524 5.995172 4.048855 2.083855 11 C 6.606869 3.968131 5.093478 3.781686 1.344113 12 C 4.096375 3.020719 5.802703 2.419235 1.447757 13 C 4.035539 2.883888 4.879541 1.404574 2.488677 14 C 2.848962 2.997859 5.891264 2.441386 3.846339 15 C 3.717708 3.808709 5.631630 2.954245 5.045799 16 C 1.733178 4.215347 7.178838 2.944078 4.280452 17 C 1.717969 6.319012 9.539002 4.984742 5.940422 18 C 2.539576 6.326952 8.790064 4.077295 5.343893 19 C 8.191504 11.531676 12.231695 7.950326 9.115123 20 C 3.986029 7.607210 9.481477 4.743932 6.036701 21 C 4.704240 8.680065 10.819280 6.053643 7.005713 22 C 6.078560 9.902228 11.609764 6.934431 7.904254 23 C 6.760533 10.171868 11.194807 6.736210 7.952264 24 C 6.292498 9.279575 9.908127 5.590513 7.113465 25 C 4.975477 7.967013 8.980318 4.462149 6.107146 26 C 5.265346 2.373798 3.622844 2.358978 2.975798 27 C 6.429407 3.622337 2.346947 2.646534 3.596710 28 C 7.599822 4.074698 1.344995 4.030783 4.595747 29 C 7.843825 3.614722 2.351664 4.944463 5.068329 30 C 6.924200 2.342224 3.608284 4.796057 4.646235 31 C 5.600307 1.354546 4.065421 3.685205 3.637162 32 H 8.070950 6.887318 6.619960 4.774893 3.125459 33 H 6.764410 3.341668 4.900977 4.262399 2.133120 34 H 4.125902 4.781511 5.735899 0.974338 3.240800 35 H 2.849032 2.275622 6.230992 3.357525 4.114454 36 H 2.453817 7.229819 10.617872 6.047272 6.865652 37 H 4.432283 8.684310 11.342487 6.555004 7.252043 38 H 6.777206 10.756559 12.648869 7.951210 8.741854 39 H 7.114951 9.724626 9.752622 5.779633 7.445593 40 H 4.914988 7.361395 7.988447 3.627136 5.631673 41 H 6.571560 4.511152 2.587009 2.248040 3.719290 42 H 8.877995 4.500828 2.596708 5.987913 6.030204 43 H 7.363682 2.555130 4.506596 5.765472 5.379570 44 H 4.130273 2.333318 6.147242 3.360642 2.075300 45 H 3.542298 3.868181 6.737247 2.709002 2.046091 46 H 4.208183 4.652079 5.516953 2.616589 5.170772 47 H 3.467209 4.384228 6.609431 3.938753 5.954798 48 H 4.613299 3.474275 4.914431 3.348655 5.237459 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474847 6.433443 0.000000 9 N 9.130922 11.230385 7.624189 0.000000 10 C 1.320068 1.359436 5.761466 9.920597 0.000000 11 C 2.203359 1.321602 5.650825 11.285578 2.088321 12 C 2.438496 3.602101 3.345693 9.962231 3.475263 13 C 3.300280 4.376357 2.955464 9.966902 4.273129 14 C 4.630803 5.868328 2.474254 10.036409 5.727103 15 C 5.748499 6.879079 3.182187 10.375078 6.761507 16 C 4.758233 6.437522 1.302999 8.884975 6.017101 17 C 6.085668 8.072640 2.305152 7.760253 7.403718 18 C 5.282940 7.386330 1.379651 6.861992 6.590186 19 C 8.208842 10.364031 6.481947 1.159879 9.083538 20 C 5.647893 7.875232 2.463315 5.387408 6.879195 21 C 6.532985 8.783716 3.726323 4.831223 7.726354 22 C 7.240370 9.495848 4.871020 3.508738 8.328245 23 C 7.164252 9.380284 5.079473 2.595291 8.158010 24 C 6.364659 8.532617 4.247546 3.509181 7.356225 25 C 5.555449 7.741162 2.868504 4.831931 6.676448 26 C 3.991836 4.275417 4.420369 11.307535 4.588613 27 C 4.331506 4.332114 5.187047 11.480853 4.663881 28 C 5.392924 4.861076 6.538098 12.795229 5.474114 29 C 6.086770 5.317497 7.208599 13.880512 6.151179 30 C 5.850896 5.267501 6.681803 13.746671 6.094057 31 C 4.871914 4.764968 5.351185 12.525489 5.361416 32 H 2.099332 2.151399 6.395769 9.641741 1.080849 33 H 3.231524 2.148822 6.124522 12.221531 3.147899 34 H 3.268707 5.018893 1.924999 8.128767 4.392203 35 H 5.106462 6.100423 3.316512 10.930595 6.141482 36 H 6.957520 8.970425 3.347950 7.718741 8.264696 37 H 6.898424 9.103029 4.065813 5.634900 8.116805 38 H 8.058825 10.297975 5.827806 3.491494 9.116707 39 H 6.625593 8.681137 4.887649 3.492219 7.495305 40 H 5.167542 7.238807 2.525578 5.645411 6.259130 41 H 4.124690 4.413004 4.937192 10.679685 4.471941 42 H 7.022706 6.024110 8.283292 14.882938 6.958666 43 H 6.650012 5.944290 7.440699 14.656574 6.867339 44 H 3.262949 3.968456 4.036734 10.874918 4.125001 45 H 2.523220 4.196275 2.737845 9.113349 3.756672 46 H 5.645685 6.911327 3.002012 9.651288 6.644045 47 H 6.656622 7.875650 3.486557 10.576517 7.732687 48 H 6.074322 6.860965 4.184685 11.331246 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522597 0.000000 13 C 3.346485 1.553556 0.000000 14 C 4.760500 2.549196 1.563817 0.000000 15 C 5.839418 3.921312 2.560315 1.535517 0.000000 16 C 5.443255 2.968087 2.521179 1.506489 2.487513 17 C 7.220942 4.774906 4.810085 3.917132 4.683938 18 C 6.669007 4.355372 4.256044 3.668836 4.359591 19 C 10.331589 8.891804 8.888471 8.909178 9.277009 20 C 7.373505 5.318881 5.260971 4.931325 5.495024 21 C 8.341847 6.338657 6.491604 6.137453 6.787040 22 C 9.212915 7.410228 7.553615 7.333916 7.902494 23 C 9.216772 7.603640 7.587293 7.527956 7.942461 24 C 8.350063 6.780091 6.569427 6.589110 6.879184 25 C 7.385761 5.594969 5.321946 5.229764 5.568085 26 C 3.218433 2.512448 1.526213 2.538100 3.003415 27 C 3.606876 3.567903 2.533199 3.629256 3.682251 28 C 4.238126 4.702649 3.806462 4.778925 4.684796 29 C 4.539419 5.064506 4.351069 5.133808 5.125898 30 C 4.231385 4.383458 3.849070 4.427605 4.658522 31 C 3.574439 3.107876 2.562973 3.125087 3.624800 32 H 3.131997 4.461948 5.200810 6.636741 7.616048 33 H 1.080475 2.854703 3.539719 4.812840 5.838576 34 H 4.377308 2.655993 1.924537 2.487247 3.074905 35 H 4.871968 2.749822 2.166443 1.092096 2.154449 36 H 8.144775 5.732862 5.869096 4.953799 5.683864 37 H 8.579641 6.487941 6.780868 6.303414 7.067006 38 H 10.040377 8.262439 8.509938 8.263255 8.882868 39 H 8.603995 7.243399 6.914159 7.064344 7.216227 40 H 6.853705 5.129729 4.619213 4.608401 4.789429 41 H 3.914878 3.808151 2.725538 3.871169 3.833130 42 H 5.362873 6.109091 5.433926 6.185442 6.093724 43 H 4.885657 5.066520 4.698359 5.102196 5.371520 44 H 2.733071 1.090352 2.190390 2.807531 4.226519 45 H 3.308906 1.090306 2.180515 2.762138 4.198918 46 H 6.024518 4.220800 2.782046 2.169592 1.092042 47 H 6.795294 4.715249 3.510878 2.171448 1.092339 48 H 5.800488 4.242306 2.824905 2.173995 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431258 0.000000 18 C 2.226551 1.365997 0.000000 19 C 7.734826 6.613608 5.702117 0.000000 20 C 3.596578 2.537499 1.474668 4.227530 0.000000 21 C 4.716905 3.034748 2.503539 3.719563 1.400270 22 C 5.972898 4.411610 3.775452 2.453549 2.420888 23 C 6.316408 5.202671 4.266712 1.435413 2.792117 24 C 5.538531 4.939370 3.764812 2.453733 2.421041 25 C 4.155933 3.756645 2.486865 3.720028 1.399887 26 C 3.866631 6.243078 5.748392 10.258332 6.749339 27 C 4.882124 7.240702 6.554628 10.497531 7.363613 28 C 6.137792 8.534600 7.908670 11.833296 8.745116 29 C 6.585752 8.991441 8.551189 12.879046 9.538984 30 C 5.874252 8.214299 7.955330 12.693645 9.079810 31 C 4.527873 6.848481 6.598253 11.451034 7.747285 32 H 6.813489 8.023611 7.121617 8.899942 7.202185 33 H 5.697579 7.608537 7.193637 11.236296 8.050461 34 H 2.451975 4.194191 3.174466 7.071607 3.771548 35 H 2.120071 4.267406 4.329158 9.789938 5.699104 36 H 3.489650 1.079784 2.208824 6.611443 2.940120 37 H 4.822852 2.753549 2.729239 4.584724 2.161169 38 H 6.859445 5.077057 4.648567 2.675484 3.403659 39 H 6.179972 5.875690 4.633379 2.675760 3.404001 40 H 3.778807 4.023059 2.686561 4.593504 2.150980 41 H 4.903995 7.143159 6.283047 9.739463 6.904951 42 H 7.650927 10.059245 9.629019 13.897654 10.610865 43 H 6.517911 8.773519 8.654986 13.585545 9.854551 44 H 3.355939 5.095288 4.951030 9.787841 6.059389 45 H 2.579838 3.931161 3.509377 8.029969 4.423662 46 H 2.771786 4.805590 4.202180 8.590291 5.102643 47 H 2.697398 4.501065 4.416733 9.468604 5.611752 48 H 3.440364 5.716465 5.412406 10.249479 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789328 2.426808 1.399168 0.000000 25 C 2.414456 2.789208 2.407536 1.386114 0.000000 26 C 8.005635 9.042139 8.997687 7.904423 6.702328 27 C 8.678447 9.580616 9.337006 8.131229 7.056177 28 C 10.061643 10.963894 10.697461 9.471515 8.420901 29 C 10.818081 11.820023 11.680440 10.509933 9.377808 30 C 10.293738 11.396249 11.419270 10.342862 9.121078 31 C 8.937295 10.064264 10.147506 9.121759 7.867549 32 H 7.960640 8.394575 8.118907 7.369954 6.881371 33 H 9.047263 10.005936 10.068829 9.184544 8.136899 34 H 5.091003 5.977801 5.817861 4.708896 3.526341 35 H 6.793393 8.061468 8.385658 7.534674 6.162453 36 H 2.942673 4.262032 5.272438 5.281604 4.281378 37 H 1.084389 2.133386 3.385678 3.873482 3.402039 38 H 2.146808 1.083859 2.157662 3.408605 3.873042 39 H 3.873302 3.408711 2.157099 1.083981 2.147621 40 H 3.395755 3.872759 3.390712 2.142403 1.083568 41 H 8.238460 9.025696 8.650155 7.391640 6.418435 42 H 11.896071 12.886859 12.719254 11.529092 10.418905 43 H 11.021505 12.176190 12.282546 11.252453 9.997922 44 H 6.996625 8.149014 8.469428 7.717672 6.493512 45 H 5.341855 6.429251 6.724784 6.024572 4.851933 46 H 6.461398 7.448568 7.318917 6.159278 4.927782 47 H 6.817098 7.974720 8.117596 7.145132 5.828725 48 H 7.844019 8.946150 8.937915 7.824525 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825256 2.428924 1.384941 0.000000 30 C 2.443033 2.785958 2.380688 1.390394 0.000000 31 C 1.394884 2.378954 2.720464 2.394090 1.384320 32 H 5.558475 5.491113 6.267836 7.034948 7.088681 33 H 3.051039 3.546334 3.921086 3.901405 3.445982 34 H 3.196727 3.609209 4.993529 5.877006 5.634875 35 H 2.758578 4.040286 4.998818 5.055931 4.099674 36 H 7.296738 8.315903 9.604777 10.031268 9.209655 37 H 8.304405 9.117947 10.486794 11.128874 10.480196 38 H 10.013444 10.596741 11.980909 12.806920 12.337429 39 H 8.131428 8.173777 9.460969 10.592166 10.566731 40 H 5.897978 6.137030 7.479994 8.485765 8.320040 41 H 2.146073 1.081635 2.145962 3.402897 3.867486 42 H 3.908237 3.404928 2.147751 1.083162 2.162193 43 H 3.410144 3.868848 3.377212 2.162172 1.083382 44 H 2.753095 3.993479 4.929108 4.988421 4.059625 45 H 3.461380 4.469086 5.690023 6.121747 5.431149 46 H 3.332423 3.678430 4.770523 5.475899 5.248034 47 H 4.010036 4.742915 5.666523 5.989624 5.425090 48 H 2.668649 3.205866 3.956503 4.270593 3.875132 31 32 33 34 35 31 C 0.000000 32 H 6.398074 0.000000 33 H 2.983524 4.162811 0.000000 34 H 4.434684 5.028043 4.942220 0.000000 35 H 2.824021 7.125550 4.716865 3.490227 0.000000 36 H 7.846169 8.837874 8.537129 5.234464 5.212467 37 H 9.101558 8.418253 9.218447 5.621442 6.806325 38 H 10.990790 9.141083 10.837419 6.998503 8.928196 39 H 9.422135 7.417875 9.465184 4.995706 8.072135 40 H 7.124551 6.528259 7.565155 2.751972 5.623917 41 H 3.367034 5.153725 4.130027 3.169758 4.522754 42 H 3.386796 7.793102 4.663370 6.930444 6.063192 43 H 2.135625 7.881109 3.960823 6.556432 4.572388 44 H 2.822122 5.161158 2.695166 3.634000 2.562062 45 H 4.114016 4.606095 3.796255 2.540278 3.070490 46 H 4.258803 7.390744 6.181492 2.647079 3.061425 47 H 4.432335 8.586987 6.758060 3.888002 2.512281 48 H 3.076368 7.833017 5.641133 3.742163 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726891 2.457301 0.000000 39 H 6.291946 4.957423 4.303632 0.000000 40 H 4.747564 4.298177 4.956601 2.472035 0.000000 41 H 8.218893 8.789460 10.064132 7.331709 5.454599 42 H 11.095194 12.211943 13.878268 11.570542 9.507150 43 H 9.719846 11.124286 13.085616 11.528697 9.238378 44 H 5.985322 6.999951 8.945125 8.242453 6.076160 45 H 4.836620 5.447547 7.241171 6.599147 4.561837 46 H 5.816451 6.898884 8.475482 6.380519 4.040455 47 H 5.393046 7.007479 8.908507 7.556116 5.157900 48 H 6.714298 8.125763 9.936630 8.085504 5.700030 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476339 5.985385 4.539377 0.000000 45 H 4.538469 7.176919 6.087782 1.771891 0.000000 46 H 3.518089 6.435729 6.082424 4.762067 4.411725 47 H 4.911846 6.909022 6.005451 4.906293 4.853247 48 H 3.563953 5.171786 4.573253 4.423861 4.756440 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774685 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318838 0.0729701 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4671550686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4246985694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000177 -0.000070 0.000056 Rot= 1.000000 0.000002 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3654 3559. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3662 3661. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 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 0.000002189 0.000004055 0.000003684 2 9 -0.000001195 0.000002404 0.000001133 3 9 -0.000001130 0.000000064 -0.000000544 4 8 0.000002261 0.000002001 -0.000002532 5 7 -0.000001756 -0.000001460 -0.000001402 6 7 0.000003653 -0.000003167 -0.000002203 7 7 -0.000000393 -0.000002617 -0.000000328 8 7 -0.000003398 0.000004007 -0.000002432 9 7 0.000002408 -0.000003597 -0.000000915 10 6 0.000002217 0.000000054 0.000002210 11 6 0.000001884 -0.000001489 -0.000001647 12 6 0.000003192 0.000001310 -0.000001524 13 6 -0.000000130 0.000000895 0.000002937 14 6 -0.000000478 0.000000684 0.000000747 15 6 -0.000002818 0.000001239 0.000000086 16 6 0.000000523 -0.000000923 -0.000000705 17 6 -0.000001676 -0.000002261 0.000001942 18 6 0.000000470 0.000000785 0.000003552 19 6 -0.000006519 -0.000000988 -0.000004077 20 6 -0.000001659 0.000000098 0.000000181 21 6 0.000001099 -0.000001687 -0.000000483 22 6 0.000001077 -0.000000467 -0.000001181 23 6 0.000003153 -0.000002008 -0.000001376 24 6 -0.000001572 -0.000001844 0.000000251 25 6 0.000000023 -0.000000373 -0.000000325 26 6 0.000003670 0.000002200 0.000003100 27 6 0.000000278 -0.000000089 -0.000000531 28 6 -0.000004362 0.000000360 -0.000001484 29 6 0.000000692 -0.000000350 0.000000870 30 6 0.000000714 0.000000919 0.000000140 31 6 -0.000001279 0.000003882 -0.000001829 32 1 0.000002868 -0.000003060 -0.000001022 33 1 0.000001825 -0.000000474 0.000000525 34 1 -0.000000599 -0.000001688 0.000000630 35 1 -0.000000410 0.000000195 0.000001959 36 1 0.000000511 0.000001668 0.000000440 37 1 0.000001402 0.000000093 0.000001402 38 1 0.000000627 -0.000001033 -0.000000832 39 1 -0.000001116 -0.000002167 -0.000001911 40 1 -0.000000470 -0.000001346 -0.000001347 41 1 -0.000001299 -0.000000941 -0.000000254 42 1 -0.000001244 0.000000386 0.000000642 43 1 -0.000000205 0.000001991 0.000001415 44 1 0.000001350 0.000001114 0.000001194 45 1 0.000001658 -0.000000227 0.000000892 46 1 -0.000002325 0.000001303 0.000000165 47 1 -0.000001548 0.000001695 0.000000516 48 1 -0.000002161 0.000000853 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006519 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004901 RMS 0.000001155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= -1.77D-09 DEPred=-2.69D-09 R= 6.58D-01 Trust test= 6.58D-01 RLast= 7.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00025 0.00101 0.00166 0.00263 Eigenvalues --- 0.00378 0.00440 0.00470 0.00700 0.00802 Eigenvalues --- 0.01003 0.01137 0.01258 0.01290 0.01541 Eigenvalues --- 0.01621 0.01773 0.01842 0.01910 0.01991 Eigenvalues --- 0.02032 0.02092 0.02148 0.02156 0.02187 Eigenvalues --- 0.02204 0.02237 0.02270 0.02308 0.02511 Eigenvalues --- 0.02765 0.02820 0.02953 0.03245 0.03301 Eigenvalues --- 0.03850 0.04299 0.04670 0.04793 0.04958 Eigenvalues --- 0.05105 0.05319 0.05650 0.05797 0.06113 Eigenvalues --- 0.06807 0.07267 0.07814 0.08172 0.08599 Eigenvalues --- 0.09176 0.09589 0.11512 0.12620 0.12832 Eigenvalues --- 0.13086 0.13861 0.14570 0.14991 0.15156 Eigenvalues --- 0.15272 0.15537 0.15542 0.15824 0.16143 Eigenvalues --- 0.16256 0.16687 0.17390 0.18112 0.19235 Eigenvalues --- 0.19652 0.20189 0.20367 0.21177 0.21451 Eigenvalues --- 0.21757 0.21904 0.22315 0.22644 0.23186 Eigenvalues --- 0.23968 0.24147 0.24580 0.24736 0.25270 Eigenvalues --- 0.25977 0.26582 0.26990 0.27649 0.29185 Eigenvalues --- 0.29559 0.29989 0.31647 0.32411 0.33010 Eigenvalues --- 0.33195 0.33716 0.34207 0.34238 0.34635 Eigenvalues --- 0.34831 0.35104 0.35291 0.35380 0.35477 Eigenvalues --- 0.35540 0.35578 0.35613 0.35783 0.36085 Eigenvalues --- 0.36232 0.36437 0.36981 0.38608 0.38733 Eigenvalues --- 0.39186 0.40362 0.40720 0.41911 0.42221 Eigenvalues --- 0.42797 0.44121 0.44393 0.45454 0.46253 Eigenvalues --- 0.47283 0.47706 0.47827 0.48505 0.49497 Eigenvalues --- 0.50427 0.51791 0.51925 0.53956 0.57628 Eigenvalues --- 0.58686 0.60827 1.20984 Eigenvalue 1 is 6.44D-08 Eigenvector: D73 D74 D75 D76 D33 1 0.29318 0.28845 0.28615 0.28141 0.17813 D35 D30 D32 D34 D31 1 0.17058 0.16983 0.16229 0.15829 0.14999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-6.27852152D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01443 0.01286 0.00794 0.83673 0.12804 Iteration 1 RMS(Cart)= 0.00009655 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 3.27523 0.00000 0.00001 -0.00001 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54167 R5 2.65426 0.00000 0.00001 -0.00001 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00001 1.84124 R7 2.55562 0.00000 0.00000 -0.00001 -0.00001 2.55561 R8 2.54001 0.00000 0.00000 0.00001 0.00000 2.54001 R9 2.73586 0.00000 -0.00001 0.00000 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 -0.00001 0.00000 -0.00001 2.46230 R14 2.60716 0.00000 0.00001 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00001 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00002 0.00002 0.00000 2.93580 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00001 0.00000 0.00001 2.95520 R22 2.88412 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71254 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64540 0.00000 0.00000 -0.00001 -0.00001 2.64539 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 0.00000 0.00000 -0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00001 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90045 0.00000 0.00000 0.00001 0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00001 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89702 0.00000 0.00000 -0.00001 0.00000 1.89702 A21 1.91346 0.00000 -0.00001 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00001 0.00000 0.00000 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91493 0.00000 0.00001 -0.00001 0.00000 1.91494 A25 1.90814 0.00000 -0.00001 0.00000 -0.00001 1.90813 A26 1.92756 0.00000 0.00001 0.00001 0.00002 1.92758 A27 1.94419 0.00000 0.00000 -0.00001 -0.00001 1.94418 A28 1.92660 0.00000 0.00000 -0.00001 -0.00001 1.92659 A29 1.88489 0.00000 0.00001 0.00001 0.00002 1.88491 A30 1.91482 0.00000 0.00000 0.00003 0.00003 1.91485 A31 1.90217 0.00000 0.00000 0.00000 -0.00001 1.90217 A32 1.88998 0.00000 -0.00001 -0.00001 -0.00002 1.88996 A33 1.92295 0.00000 -0.00001 0.00001 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00001 1.92521 A35 1.92879 0.00000 0.00000 -0.00001 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 -0.00001 0.00000 -0.00001 1.98480 A40 2.14654 0.00000 0.00001 0.00000 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00001 0.00000 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00001 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09184 A58 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A59 2.09856 0.00000 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0.00001 3.13884 D105 -0.02205 0.00000 0.00002 -0.00002 0.00000 -0.02205 D106 3.10880 0.00000 0.00003 -0.00001 0.00002 3.10882 D107 -3.13279 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13913 0.00000 -0.00001 -0.00001 -0.00003 3.13910 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D111 0.00213 0.00000 -0.00002 -0.00001 -0.00003 0.00210 D112 -3.13747 0.00000 -0.00001 0.00000 -0.00001 -3.13749 D113 -3.14041 0.00000 0.00002 0.00001 0.00003 -3.14038 D114 0.00067 0.00000 0.00002 0.00000 0.00002 0.00070 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13173 0.00000 0.00001 0.00001 0.00002 3.13175 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00875 0.00000 0.00001 0.00001 0.00002 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000528 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-9.614730D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992823 7.928368 6.677997 2 9 0 -2.006146 10.812761 2.835721 3 9 0 2.412838 9.468111 0.000676 4 8 0 1.072932 8.393284 4.472245 5 7 0 1.117104 11.170486 5.083929 6 7 0 2.152921 10.907353 5.912632 7 7 0 2.697843 12.553117 4.460869 8 7 0 -0.511534 7.358162 6.486435 9 7 0 3.790037 4.280587 11.977631 10 6 0 3.071621 11.761029 5.500557 11 6 0 1.462100 12.146988 4.227151 12 6 0 -0.104723 10.396340 5.145726 13 6 0 -0.064389 9.169105 4.193985 14 6 0 -1.365325 8.319879 4.372658 15 6 0 -1.374334 7.104750 3.433942 16 6 0 -1.499575 7.859690 5.800844 17 6 0 -2.209170 7.235990 8.041054 18 6 0 -0.890971 7.007055 7.765573 19 6 0 2.997926 4.743112 11.267730 20 6 0 0.109643 6.428554 8.681404 21 6 0 -0.108224 6.397992 10.064281 22 6 0 0.833026 5.842884 10.916220 23 6 0 2.017515 5.315251 10.389179 24 6 0 2.251085 5.347965 9.010035 25 6 0 1.300342 5.901889 8.167078 26 6 0 0.062933 9.652233 2.751864 27 6 0 1.188422 9.324833 1.997784 28 6 0 1.313946 9.798811 0.702159 29 6 0 0.353945 10.599549 0.106115 30 6 0 -0.774568 10.932300 0.847016 31 6 0 -0.898498 10.457756 2.141538 32 1 0 4.043300 11.818579 5.970414 33 1 0 0.791287 12.526694 3.470010 34 1 0 0.903436 7.945362 5.320761 35 1 0 -2.219741 8.957705 4.136404 36 1 0 -2.757648 7.022521 8.946335 37 1 0 -1.011246 6.825211 10.486099 38 1 0 0.658550 5.824702 11.985787 39 1 0 3.169591 4.939242 8.604688 40 1 0 1.474957 5.923476 7.097890 41 1 0 1.961453 8.704502 2.430853 42 1 0 0.486559 10.952874 -0.909174 43 1 0 -1.557655 11.555717 0.432476 44 1 0 -0.946354 11.045095 4.901525 45 1 0 -0.209522 10.061751 6.178118 46 1 0 -0.495466 6.482364 3.615014 47 1 0 -2.271211 6.503813 3.600342 48 1 0 -1.365553 7.427215 2.390389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904726 0.000000 3 F 8.728035 5.419684 0.000000 4 O 4.648856 4.244149 4.790149 0.000000 5 N 5.472101 3.864854 5.515113 2.844110 0.000000 6 N 5.994900 5.174376 6.090172 3.092189 1.352370 7 N 7.660786 5.272329 5.430636 4.465946 2.190572 8 N 2.553161 5.243647 7.420842 2.763869 4.376448 9 N 9.348777 12.642767 13.124577 8.979296 10.106355 10 C 7.270017 5.812425 5.995011 4.048937 2.083856 11 C 6.606795 3.967993 5.093464 3.781774 1.344115 12 C 4.096324 3.020751 5.802694 2.419232 1.447750 13 C 4.035526 2.883905 4.879538 1.404573 2.488665 14 C 2.848969 2.997880 5.891279 2.441394 3.846338 15 C 3.717761 3.808727 5.631649 2.954236 5.045784 16 C 1.733177 4.215353 7.178854 2.944095 4.280462 17 C 1.717971 6.319019 9.539025 4.984769 5.940450 18 C 2.539571 6.326962 8.790083 4.077322 5.343944 19 C 8.191495 11.531702 12.231698 7.950344 9.115263 20 C 3.986023 7.607223 9.481490 4.743955 6.036781 21 C 4.704241 8.680113 10.819312 6.053692 7.005856 22 C 6.078560 9.902274 11.609787 6.934472 7.904407 23 C 6.760529 10.171882 11.194798 6.736218 7.952370 24 C 6.292492 9.279556 9.908093 5.590488 7.113507 25 C 4.975465 7.966988 8.980295 4.462124 6.107168 26 C 5.265347 2.373804 3.622842 2.358975 2.975718 27 C 6.429411 3.622338 2.346947 2.646522 3.596640 28 C 7.599833 4.074701 1.344993 4.030774 4.595666 29 C 7.843832 3.614724 2.351661 4.944455 5.068236 30 C 6.924205 2.342226 3.608282 4.796055 4.646137 31 C 5.600309 1.354549 4.065419 3.685210 3.637073 32 H 8.071025 6.887217 6.619734 4.774959 3.125460 33 H 6.764264 3.341485 4.901085 4.262497 2.133118 34 H 4.125920 4.781534 5.735883 0.974342 3.240859 35 H 2.849015 2.275661 6.231015 3.357538 4.114455 36 H 2.453818 7.229819 10.617893 6.047299 6.865675 37 H 4.432296 8.684393 11.342547 6.555082 7.252223 38 H 6.777210 10.756628 12.648906 7.951267 8.742043 39 H 7.114940 9.724580 9.752556 5.779573 7.445593 40 H 4.914973 7.361336 7.988398 3.627063 5.631626 41 H 6.571565 4.511154 2.587007 2.248022 3.719250 42 H 8.878001 4.500827 2.596710 5.987905 6.030110 43 H 7.363688 2.555135 4.506591 5.765475 5.379475 44 H 4.130119 2.333384 6.147306 3.360640 2.075296 45 H 3.542311 3.868267 6.737207 2.708962 2.046089 46 H 4.208276 4.652073 5.516915 2.616550 5.170743 47 H 3.467282 4.384283 6.609461 3.938733 5.954793 48 H 4.613323 3.474277 4.914491 3.348675 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474967 6.433551 0.000000 9 N 9.131177 11.230732 7.624186 0.000000 10 C 1.320068 1.359435 5.761614 9.920969 0.000000 11 C 2.203355 1.321600 5.650880 11.285809 2.088321 12 C 2.438490 3.602095 3.345673 9.962255 3.475261 13 C 3.300260 4.376378 2.955466 9.966913 4.273144 14 C 4.630831 5.868340 2.474250 10.036397 5.727142 15 C 5.748498 6.879093 3.182193 10.375030 6.761535 16 C 4.758306 6.437555 1.302993 8.884969 6.017180 17 C 6.085797 8.072691 2.305154 7.760253 7.403841 18 C 5.283086 7.386437 1.379653 6.861990 6.590349 19 C 8.209078 10.364341 6.481942 1.159883 9.083880 20 C 5.648073 7.875403 2.463315 5.387409 6.879418 21 C 6.533245 8.783951 3.726334 4.831227 7.726652 22 C 7.240639 9.496121 4.871027 3.508744 8.328575 23 C 7.164455 9.380534 5.079467 2.595293 8.158298 24 C 6.364773 8.532803 4.247530 3.509173 7.356434 25 C 5.555545 7.741306 2.868481 4.831927 6.676622 26 C 3.991720 4.275345 4.420384 11.307549 4.588522 27 C 4.331358 4.332084 5.187064 11.480861 4.663787 28 C 5.392751 4.860995 6.538118 12.795237 5.473969 29 C 6.086599 5.317346 7.208614 13.880522 6.151000 30 C 5.850750 5.267316 6.681819 13.746691 6.093882 31 C 4.871800 4.764819 5.351201 12.525514 5.361284 32 H 2.099334 2.151401 6.395944 9.642205 1.080850 33 H 3.231519 2.148827 6.124531 12.221718 3.147902 34 H 3.268778 5.019035 1.925030 8.128774 4.392342 35 H 5.106495 6.100402 3.316498 10.930586 6.141502 36 H 6.957655 8.970467 3.347953 7.718753 8.264819 37 H 6.898728 9.103277 4.065841 5.634900 8.117127 38 H 8.059138 10.298285 5.827819 3.491500 9.117078 39 H 6.625642 8.681294 4.887622 3.492209 7.495466 40 H 5.167542 7.238885 2.525538 5.645402 6.259220 41 H 4.124560 4.413057 4.937209 10.679687 4.471902 42 H 7.022526 6.023945 8.283307 14.882948 6.958470 43 H 6.649876 5.944074 7.440716 14.656600 6.867153 44 H 3.262947 3.968435 4.036643 10.874891 4.124988 45 H 2.523225 4.196263 2.737821 9.113324 3.756665 46 H 5.645664 6.911348 3.002056 9.651255 6.644071 47 H 6.656636 7.875664 3.486532 10.576409 7.732723 48 H 6.074307 6.860972 4.184699 11.331222 6.938559 11 12 13 14 15 11 C 0.000000 12 C 2.522594 0.000000 13 C 3.346499 1.553558 0.000000 14 C 4.760489 2.549204 1.563823 0.000000 15 C 5.839410 3.921312 2.560310 1.535516 0.000000 16 C 5.443249 2.968062 2.521175 1.506491 2.487538 17 C 7.220940 4.774876 4.810089 3.917145 4.683978 18 C 6.669054 4.355346 4.256047 3.668840 4.359611 19 C 10.331790 8.891814 8.888478 8.909166 9.276973 20 C 7.373601 5.318863 5.260973 4.931322 5.495024 21 C 8.341999 6.338689 6.491637 6.137469 6.787041 22 C 9.213094 7.410259 7.553644 7.333925 7.902482 23 C 9.216925 7.603628 7.587288 7.527943 7.942434 24 C 8.350161 6.780030 6.569388 6.589079 6.879155 25 C 7.385827 5.594896 5.321903 5.229731 5.568064 26 C 3.218376 2.512445 1.526217 2.538121 3.003438 27 C 3.606873 3.567897 2.533197 3.629267 3.682261 28 C 4.238095 4.702653 3.806466 4.778942 4.684811 29 C 4.539329 5.064518 4.351075 5.133825 5.125915 30 C 4.231248 4.383475 3.849080 4.427628 4.658546 31 C 3.574312 3.107892 2.562986 3.125114 3.624829 32 H 3.131998 4.461946 5.200819 6.636787 7.616077 33 H 1.080476 2.854691 3.539735 4.812799 5.838553 34 H 4.377413 2.655996 1.924540 2.487255 3.074891 35 H 4.871931 2.749855 2.166460 1.092092 2.154439 36 H 8.144761 5.732827 5.869097 4.953809 5.683906 37 H 8.579813 6.488016 6.780935 6.303458 7.067029 38 H 10.040589 8.262500 8.509985 8.263276 8.882860 39 H 8.604066 7.243305 6.914091 7.064294 7.216183 40 H 6.853714 5.129605 4.619129 4.608344 4.789403 41 H 3.914939 3.808140 2.725532 3.871174 3.833128 42 H 5.362781 6.109104 5.433931 6.185457 6.093738 43 H 4.885497 5.066546 4.698373 5.102222 5.371547 44 H 2.733057 1.090349 2.190392 2.807497 4.226499 45 H 3.308898 1.090306 2.180519 2.762188 4.198946 46 H 6.024511 4.220778 2.782015 2.169594 1.092044 47 H 6.795287 4.715258 3.510878 2.171451 1.092338 48 H 5.800480 4.242320 2.824919 2.173991 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226554 1.365997 0.000000 19 C 7.734818 6.613602 5.702111 0.000000 20 C 3.596576 2.537498 1.474666 4.227526 0.000000 21 C 4.716917 3.034742 2.503540 3.719555 1.400267 22 C 5.972905 4.411607 3.775452 2.453539 2.420886 23 C 6.316400 5.202672 4.266709 1.435409 2.792116 24 C 5.538513 4.939376 3.764809 2.453733 2.421042 25 C 4.155910 3.756645 2.486856 3.720026 1.399883 26 C 3.866643 6.243094 5.748406 10.258344 6.749351 27 C 4.882136 7.240719 6.554644 10.497541 7.363626 28 C 6.137807 8.534622 7.908689 11.833307 8.745132 29 C 6.585765 8.991459 8.551205 12.879057 9.538997 30 C 5.874265 8.214316 7.955346 12.693661 9.079824 31 C 4.527887 6.848498 6.598269 11.451054 7.747300 32 H 6.813591 8.023780 7.121824 8.900370 7.202464 33 H 5.697523 7.608465 7.193626 11.236451 8.050502 34 H 2.451996 4.194225 3.174496 7.071615 3.771570 35 H 2.120056 4.267400 4.329149 9.789926 5.699093 36 H 3.489658 1.079783 2.208828 6.611446 2.940126 37 H 4.822886 2.753545 2.729249 4.584708 2.161170 38 H 6.859461 5.077053 4.648568 2.675467 3.403657 39 H 6.179941 5.875696 4.633372 2.675767 3.404000 40 H 3.778768 4.023063 2.686551 4.593502 2.150977 41 H 4.904005 7.143177 6.283063 9.739469 6.904964 42 H 7.650939 10.059263 9.629034 13.897665 10.610878 43 H 6.517926 8.773538 8.655004 13.585567 9.854567 44 H 3.355836 5.095158 4.950920 9.787794 6.059297 45 H 2.579854 3.931164 3.509352 8.029931 4.423621 46 H 2.771844 4.805681 4.202245 8.590276 5.102682 47 H 2.697412 4.501095 4.416725 9.468511 5.611713 48 H 3.440378 5.716491 5.412426 10.249465 6.538379 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407624 1.399709 0.000000 24 C 2.789324 2.426804 1.399165 0.000000 25 C 2.414447 2.789202 2.407533 1.386117 0.000000 26 C 8.005674 9.042173 8.997688 7.904393 6.702298 27 C 8.678483 9.580646 9.337005 8.131199 7.056151 28 C 10.061682 10.963926 10.697461 9.471487 8.420878 29 C 10.818120 11.820056 11.680439 10.509903 9.377782 30 C 10.293781 11.396288 11.419275 10.342836 9.121052 31 C 8.937341 10.064306 10.147515 9.121737 7.867525 32 H 7.961008 8.394985 8.119271 7.370222 6.881596 33 H 9.047348 10.006053 10.068934 9.184609 8.136929 34 H 5.091050 5.977837 5.817862 4.708861 3.526306 35 H 6.793405 8.061476 8.385643 7.534639 6.162413 36 H 2.942667 4.262033 5.272452 5.281628 4.281395 37 H 1.084388 2.133379 3.385671 3.873477 3.402032 38 H 2.146810 1.083858 2.157658 3.408599 3.873034 39 H 3.873297 3.408707 2.157097 1.083981 2.147623 40 H 3.395747 3.872752 3.390706 2.142402 1.083568 41 H 8.238492 9.025721 8.650151 7.391607 6.418409 42 H 11.896109 12.886891 12.719253 11.529062 10.418879 43 H 11.021553 12.176235 12.282556 11.252431 9.997899 44 H 6.996576 8.148972 8.469356 7.717563 6.493385 45 H 5.341877 6.429257 6.724730 6.024460 4.851814 46 H 6.461433 7.448586 7.318917 6.159274 4.927795 47 H 6.817053 7.974658 8.117521 7.145063 5.828669 48 H 7.844029 8.946152 8.937907 7.824517 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405786 1.385299 0.000000 29 C 2.825258 2.428922 1.384937 0.000000 30 C 2.443036 2.785955 2.380687 1.390395 0.000000 31 C 1.394889 2.378953 2.720465 2.394089 1.384319 32 H 5.558367 5.490982 6.267643 7.034726 7.088480 33 H 3.051026 3.546418 3.921163 3.901403 3.445880 34 H 3.196730 3.609201 4.993523 5.877004 5.634881 35 H 2.758609 4.040305 4.998844 5.055961 4.099711 36 H 7.296748 8.315917 9.604795 10.031282 9.209666 37 H 8.304476 9.118013 10.486863 11.128946 10.480274 38 H 10.013496 10.596787 11.980958 12.806973 12.337488 39 H 8.131368 8.173715 9.460908 10.592104 10.566675 40 H 5.897913 6.136971 7.479941 8.485708 8.319982 41 H 2.146070 1.081636 2.145964 3.402895 3.867485 42 H 3.908238 3.404928 2.147749 1.083161 2.162190 43 H 3.410149 3.868846 3.377208 2.162170 1.083382 44 H 2.753138 3.993530 4.929183 4.988511 4.059714 45 H 3.461380 4.469059 5.690010 6.121759 5.431186 46 H 3.332402 3.678388 4.770483 5.475863 5.248013 47 H 4.010074 4.742933 5.666554 5.989668 5.425150 48 H 2.668696 3.205914 3.956551 4.270630 3.875163 31 32 33 34 35 31 C 0.000000 32 H 6.397928 0.000000 33 H 2.983406 4.162816 0.000000 34 H 4.434698 5.028180 4.942313 0.000000 35 H 2.824062 7.125579 4.716784 3.490240 0.000000 36 H 7.846180 8.838052 8.537037 5.234497 5.212458 37 H 9.101637 8.418644 9.218544 5.621519 6.806366 38 H 10.990852 9.141542 10.837563 6.998553 8.928218 39 H 9.422083 7.418089 9.465235 4.995638 8.072082 40 H 7.124493 6.528385 7.565144 2.751881 5.623854 41 H 3.367035 5.153644 4.130168 3.169741 4.522765 42 H 3.386793 7.792854 4.663370 6.930440 6.063219 43 H 2.135626 7.880897 3.960674 6.556444 4.572429 44 H 2.822194 5.161148 2.695137 3.633982 2.562054 45 H 4.114059 4.606091 3.796236 2.540243 3.070585 46 H 4.258791 7.390770 6.181479 2.647048 3.061419 47 H 4.432395 8.587027 6.758031 3.887968 2.512290 48 H 3.076402 7.833029 5.641119 3.742174 2.473986 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726886 2.457296 0.000000 39 H 6.291974 4.957417 4.303626 0.000000 40 H 4.747588 4.298173 4.956593 2.472032 0.000000 41 H 8.218909 8.789520 10.064172 7.331645 5.454540 42 H 11.095207 12.212014 13.878320 11.570480 9.507094 43 H 9.719858 11.124369 13.085683 11.528644 9.238323 44 H 5.985180 6.999937 8.945110 8.242322 6.075998 45 H 4.836620 5.447629 7.241212 6.598996 4.561662 46 H 5.816547 6.898941 8.475501 6.380495 4.040464 47 H 5.393080 7.007457 8.908444 7.556036 5.157849 48 H 6.714323 8.125790 9.936635 8.085484 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950460 2.518383 0.000000 44 H 4.476375 5.985479 4.539473 0.000000 45 H 4.538419 7.176931 6.087840 1.771886 0.000000 46 H 3.518036 6.435690 6.082409 4.762029 4.411720 47 H 4.911841 6.909065 6.005520 4.906279 4.853289 48 H 3.563996 5.171819 4.573276 4.423866 4.756477 46 47 48 46 H 0.000000 47 H 1.775936 0.000000 48 H 1.774683 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318857 0.0729692 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666517566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241950550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000130 0.000012 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3660 3590. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3662 3661. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001084 0.000003047 0.000003571 2 9 0.000001272 0.000002385 0.000001137 3 9 -0.000000153 -0.000001550 -0.000002068 4 8 0.000000947 -0.000001572 0.000001651 5 7 0.000001978 0.000002231 -0.000003752 6 7 0.000003392 -0.000000185 0.000005108 7 7 0.000000764 0.000000208 -0.000000951 8 7 0.000002708 0.000000454 0.000001221 9 7 -0.000006094 0.000001424 -0.000006731 10 6 0.000004639 -0.000006022 -0.000002161 11 6 -0.000002837 -0.000000720 0.000000433 12 6 0.000002864 -0.000004313 -0.000002713 13 6 -0.000002730 0.000005250 0.000002653 14 6 0.000002546 0.000001767 0.000001708 15 6 -0.000001692 -0.000000985 0.000002307 16 6 -0.000002099 -0.000001680 -0.000002662 17 6 0.000000021 0.000000674 -0.000002625 18 6 -0.000000969 0.000000598 0.000002334 19 6 0.000005777 -0.000006354 0.000001536 20 6 -0.000002171 0.000000999 -0.000001313 21 6 0.000000559 -0.000001122 0.000003853 22 6 -0.000000354 0.000001057 -0.000002129 23 6 0.000001113 -0.000003629 0.000001305 24 6 -0.000003041 -0.000001326 -0.000003323 25 6 0.000005699 -0.000002485 -0.000000832 26 6 -0.000002832 0.000000300 0.000001744 27 6 0.000003092 -0.000000548 -0.000002049 28 6 -0.000004179 0.000000933 0.000002391 29 6 -0.000000273 0.000001303 0.000000403 30 6 0.000000184 0.000000608 0.000000020 31 6 -0.000001661 0.000000990 0.000001516 32 1 0.000001780 -0.000002158 -0.000000771 33 1 0.000003617 -0.000000442 0.000000640 34 1 -0.000000606 0.000000450 -0.000002351 35 1 -0.000000740 0.000003808 -0.000000144 36 1 0.000000079 0.000001430 0.000001422 37 1 0.000000491 0.000000221 0.000000977 38 1 -0.000000024 -0.000000986 -0.000000341 39 1 -0.000000904 -0.000002498 -0.000001952 40 1 -0.000000522 -0.000001285 -0.000001309 41 1 -0.000001613 -0.000000110 -0.000000626 42 1 -0.000000804 0.000000558 0.000000124 43 1 -0.000000375 0.000001832 0.000001749 44 1 -0.000000078 0.000002938 -0.000000373 45 1 0.000001635 -0.000000601 0.000000503 46 1 -0.000003349 0.000001832 0.000000383 47 1 -0.000002121 0.000001554 0.000001008 48 1 -0.000001848 0.000001719 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008823 RMS 0.000001113 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -2.77D-10 DEPred=-9.61D-10 R= 2.89D-01 Trust test= 2.89D-01 RLast= 4.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00045 0.00171 0.00217 0.00345 Eigenvalues --- 0.00382 0.00461 0.00573 0.00736 0.00816 Eigenvalues --- 0.01052 0.01171 0.01223 0.01274 0.01659 Eigenvalues --- 0.01719 0.01815 0.01881 0.01974 0.02005 Eigenvalues --- 0.02071 0.02102 0.02134 0.02169 0.02223 Eigenvalues --- 0.02232 0.02259 0.02289 0.02402 0.02497 Eigenvalues --- 0.02621 0.02839 0.02968 0.03339 0.03765 Eigenvalues --- 0.04016 0.04342 0.04753 0.04959 0.05150 Eigenvalues --- 0.05244 0.05372 0.05744 0.05974 0.06217 Eigenvalues --- 0.07219 0.07621 0.07862 0.08173 0.08951 Eigenvalues --- 0.09447 0.11028 0.11767 0.12574 0.12818 Eigenvalues --- 0.13440 0.13901 0.14635 0.14946 0.15104 Eigenvalues --- 0.15233 0.15528 0.15610 0.15777 0.16042 Eigenvalues --- 0.16382 0.16745 0.17496 0.18596 0.19361 Eigenvalues --- 0.19510 0.20410 0.20589 0.21158 0.21589 Eigenvalues --- 0.21793 0.22100 0.22285 0.22681 0.23197 Eigenvalues --- 0.23825 0.24081 0.24501 0.25032 0.25447 Eigenvalues --- 0.25638 0.26808 0.27440 0.28475 0.29168 Eigenvalues --- 0.29587 0.30375 0.31673 0.32427 0.32734 Eigenvalues --- 0.33300 0.33831 0.34309 0.34521 0.34688 Eigenvalues --- 0.34880 0.35219 0.35281 0.35420 0.35461 Eigenvalues --- 0.35535 0.35608 0.35620 0.36109 0.36218 Eigenvalues --- 0.36290 0.36800 0.37322 0.38568 0.38839 Eigenvalues --- 0.39857 0.40513 0.41018 0.42095 0.42438 Eigenvalues --- 0.44094 0.44260 0.44603 0.45574 0.45995 Eigenvalues --- 0.47258 0.47686 0.48121 0.48683 0.49150 Eigenvalues --- 0.50843 0.51746 0.51868 0.54081 0.57780 Eigenvalues --- 0.58653 0.60864 1.24727 Eigenvalue 1 is 1.77D-07 Eigenvector: D73 D74 D75 D76 D65 1 0.25968 0.24737 0.21806 0.20575 0.19910 D67 D30 D57 D58 D32 1 0.18673 0.17777 -0.17519 -0.17399 0.17234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-5.61503286D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06965 0.05999 0.03008 0.00743 0.83285 Iteration 1 RMS(Cart)= 0.00015373 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 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24650 0.00000 -0.00001 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00001 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55561 0.00000 0.00001 -0.00001 0.00000 2.55561 R8 2.54001 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 -0.00001 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 -0.00001 0.00000 2.49746 R13 2.46230 0.00000 0.00000 -0.00001 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 -0.00001 -0.00001 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00002 0.00000 -0.00002 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00001 0.00000 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 -0.00001 0.00000 2.90170 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 -0.00001 -0.00001 2.78671 R32 2.71253 0.00000 0.00000 -0.00001 -0.00002 2.71251 R33 2.64612 0.00000 0.00001 0.00000 0.00000 2.64612 R34 2.64539 0.00000 0.00001 -0.00001 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 -0.00001 0.00000 2.64403 R40 2.61938 0.00000 -0.00001 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00001 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 -0.00001 -0.00001 2.61714 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86042 0.00000 0.00000 0.00003 0.00002 1.86044 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11321 0.00000 0.00000 -0.00002 -0.00002 2.11319 A5 2.25532 0.00000 0.00000 0.00001 0.00000 2.25532 A6 1.78844 0.00000 0.00000 -0.00001 -0.00002 1.78842 A7 1.78573 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00888 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14438 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 0.00000 1.95448 A16 1.90045 0.00000 -0.00001 0.00001 0.00000 1.90045 A17 1.86046 0.00000 0.00000 -0.00001 -0.00001 1.86045 A18 1.93142 0.00000 0.00000 0.00000 0.00001 1.93142 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89702 0.00000 0.00001 0.00001 0.00001 1.89703 A21 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2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09582 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13974 0.00000 0.00000 0.00000 -0.00001 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10126 0.00000 0.00001 0.00000 0.00000 2.10126 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07606 0.00000 0.00000 0.00001 0.00000 2.07606 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 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-0.00002 0.00179 D104 3.13884 0.00000 0.00000 0.00000 -0.00001 3.13883 D105 -0.02205 0.00000 0.00001 0.00003 0.00004 -0.02200 D106 3.10882 0.00000 0.00000 0.00002 0.00002 3.10884 D107 -3.13282 0.00000 0.00002 0.00002 0.00003 -3.13278 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13910 0.00000 0.00001 -0.00002 0.00000 3.13910 D110 -0.00049 0.00000 0.00001 0.00001 0.00002 -0.00047 D111 0.00210 0.00000 0.00001 -0.00002 -0.00001 0.00208 D112 -3.13749 0.00000 0.00000 0.00000 0.00001 -3.13748 D113 -3.14038 0.00000 -0.00001 0.00002 0.00001 -3.14037 D114 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D115 -0.00081 0.00000 -0.00001 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 -0.00001 -0.00001 3.14026 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00001 0.00000 -3.14037 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00008 D121 3.13175 0.00000 -0.00002 -0.00001 -0.00003 3.13172 D122 0.00070 0.00000 -0.00001 0.00000 0.00000 0.00069 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000789 0.000006 NO RMS Displacement 0.000154 0.000004 NO Predicted change in Energy=-7.319696D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992812 7.928450 6.678032 2 9 0 -2.006139 10.812774 2.835692 3 9 0 2.412865 9.468062 0.000710 4 8 0 1.072938 8.393382 4.472305 5 7 0 1.117025 11.170547 5.083987 6 7 0 2.152717 10.907464 5.912860 7 7 0 2.697860 12.553099 4.461015 8 7 0 -0.511541 7.358178 6.486421 9 7 0 3.790146 4.280645 11.977498 10 6 0 3.071491 11.761072 5.500805 11 6 0 1.462142 12.146970 4.227174 12 6 0 -0.104816 10.396419 5.145694 13 6 0 -0.064404 9.169159 4.194002 14 6 0 -1.365318 8.319893 4.372649 15 6 0 -1.374262 7.104733 3.433974 16 6 0 -1.499584 7.859717 5.800840 17 6 0 -2.209157 7.236032 8.041066 18 6 0 -0.890974 7.007061 7.765557 19 6 0 2.997977 4.743101 11.267618 20 6 0 0.109644 6.428529 8.681359 21 6 0 -0.108103 6.398147 10.064258 22 6 0 0.833165 5.843039 10.916172 23 6 0 2.017541 5.315204 10.389086 24 6 0 2.250981 5.347717 9.009918 25 6 0 1.300235 5.901663 8.166984 26 6 0 0.062938 9.652248 2.751874 27 6 0 1.188442 9.324842 1.997815 28 6 0 1.313958 9.798765 0.702169 29 6 0 0.353953 10.599466 0.106092 30 6 0 -0.774568 10.932229 0.846973 31 6 0 -0.898499 10.457736 2.141513 32 1 0 4.043106 11.818649 5.970790 33 1 0 0.791448 12.526612 3.469897 34 1 0 0.903432 7.945413 5.320793 35 1 0 -2.219749 8.957690 4.136355 36 1 0 -2.757630 7.022572 8.946352 37 1 0 -1.011040 6.825516 10.486114 38 1 0 0.658780 5.825010 11.985757 39 1 0 3.169395 4.938824 8.604530 40 1 0 1.474760 5.923104 7.097777 41 1 0 1.961478 8.704541 2.430916 42 1 0 0.486569 10.952754 -0.909209 43 1 0 -1.557659 11.555624 0.432409 44 1 0 -0.946421 11.045181 4.901397 45 1 0 -0.209702 10.061856 6.178086 46 1 0 -0.495425 6.482342 3.615154 47 1 0 -2.271165 6.503819 3.600320 48 1 0 -1.365379 7.427159 2.390408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904735 0.000000 3 F 8.728022 5.419684 0.000000 4 O 4.648841 4.244134 4.790146 0.000000 5 N 5.472014 3.864839 5.515193 2.844071 0.000000 6 N 5.994705 5.174361 6.090408 3.092204 1.352369 7 N 7.660698 5.272382 5.430745 4.465842 2.190567 8 N 2.553161 5.243651 7.420795 2.763854 4.376437 9 N 9.348762 12.642715 13.124391 8.979185 10.106276 10 C 7.269844 5.812437 5.995225 4.048871 2.083842 11 C 6.606757 3.968032 5.093468 3.781665 1.344112 12 C 4.096273 3.020677 5.802709 2.419239 1.447748 13 C 4.035509 2.883888 4.879539 1.404575 2.488654 14 C 2.848992 2.997890 5.891249 2.441398 3.846329 15 C 3.717812 3.808776 5.631604 2.954241 5.045780 16 C 1.733182 4.215359 7.178826 2.944091 4.280434 17 C 1.717970 6.319036 9.538992 4.984743 5.940388 18 C 2.539565 6.326975 8.790035 4.077297 5.343921 19 C 8.191478 11.531673 12.231550 7.950259 9.115226 20 C 3.986015 7.607231 9.481416 4.743914 6.036774 21 C 4.704243 8.680071 10.819180 6.053575 7.005701 22 C 6.078558 9.902226 11.609632 6.934347 7.904259 23 C 6.760519 10.171875 11.194680 6.736153 7.952361 24 C 6.292476 9.279601 9.908041 5.590510 7.113659 25 C 4.975450 7.967045 8.980266 4.462173 6.107338 26 C 5.265340 2.373800 3.622842 2.358967 2.975749 27 C 6.429403 3.622337 2.346945 2.646518 3.596691 28 C 7.599821 4.074700 1.344993 4.030770 4.595747 29 C 7.843822 3.614727 2.351659 4.944447 5.068318 30 C 6.924199 2.342229 3.608279 4.796045 4.646203 31 C 5.600307 1.354549 4.065418 3.685201 3.637112 32 H 8.070810 6.887233 6.620030 4.774914 3.125445 33 H 6.764307 3.341549 4.900917 4.262353 2.133120 34 H 4.125906 4.781536 5.735863 0.974341 3.240862 35 H 2.849049 2.275673 6.230983 3.357543 4.114462 36 H 2.453813 7.229836 10.617859 6.047269 6.865603 37 H 4.432310 8.684319 11.342392 6.554927 7.251960 38 H 6.777207 10.756545 12.648715 7.951102 8.741806 39 H 7.114918 9.724656 9.752541 5.779653 7.445859 40 H 4.914957 7.361447 7.988437 3.627236 5.631961 41 H 6.571553 4.511151 2.587008 2.248020 3.719284 42 H 8.877992 4.500830 2.596706 5.987897 6.030199 43 H 7.363685 2.555138 4.506589 5.765463 5.379534 44 H 4.130153 2.333271 6.147263 3.360650 2.075298 45 H 3.542185 3.868160 6.737242 2.708997 2.046082 46 H 4.208253 4.652146 5.516963 2.616590 5.170757 47 H 3.467370 4.384289 6.609392 3.938760 5.954783 48 H 4.613409 3.474369 4.914374 3.348622 5.237427 6 7 8 9 10 6 N 0.000000 7 N 2.261228 0.000000 8 N 4.474894 6.433485 0.000000 9 N 9.131031 11.230499 7.624149 0.000000 10 C 1.320069 1.359437 5.761513 9.920726 0.000000 11 C 2.203363 1.321598 5.650854 11.285663 2.088314 12 C 2.438476 3.602089 3.345726 9.962277 3.475242 13 C 3.300273 4.376351 2.955464 9.966842 4.273123 14 C 4.630803 5.868326 2.474239 10.036337 5.727104 15 C 5.748497 6.879076 3.182130 10.374892 6.761509 16 C 4.758215 6.437507 1.302993 8.884937 6.017085 17 C 6.085608 8.072595 2.305155 7.760248 7.403659 18 C 5.282962 7.386357 1.379653 6.861974 6.590209 19 C 8.208975 10.364169 6.481913 1.159882 9.083692 20 C 5.647972 7.875311 2.463305 5.387396 6.879279 21 C 6.532944 8.783689 3.726304 4.831216 7.726312 22 C 7.240356 9.495844 4.870994 3.508736 8.328231 23 C 7.164373 9.380404 5.079448 2.595283 8.158144 24 C 6.364920 8.532863 4.247532 3.509159 7.356510 25 C 5.555704 7.741393 2.868495 4.831912 6.676716 26 C 3.991814 4.275384 4.420364 11.307446 4.588589 27 C 4.331524 4.332129 5.187031 11.480717 4.663907 28 C 5.392961 4.861117 6.538079 12.795085 5.474164 29 C 6.086787 5.317512 7.208579 13.880389 6.151200 30 C 5.850882 5.267473 6.681795 13.746591 6.094038 31 C 4.871882 4.764917 5.351188 12.525432 5.361375 32 H 2.099329 2.151400 6.395817 9.641890 1.080850 33 H 3.231527 2.148819 6.124533 12.221598 3.147894 34 H 3.268792 5.018960 1.925015 8.128676 4.392281 35 H 5.106471 6.100430 3.316507 10.930558 6.141489 36 H 6.957439 8.970359 3.347955 7.718768 8.264612 37 H 6.898283 9.102910 4.065805 5.634890 8.116654 38 H 8.058738 10.297901 5.827774 3.491502 9.116612 39 H 6.625962 8.681489 4.887633 3.492197 7.495716 40 H 5.167929 7.239152 2.525587 5.645384 6.259532 41 H 4.124728 4.413044 4.937169 10.679519 4.471993 42 H 7.022730 6.024136 8.283269 14.882805 6.958698 43 H 6.649988 5.944246 7.440697 14.656514 6.867305 44 H 3.262925 3.968442 4.036757 10.874981 4.124973 45 H 2.523177 4.196253 2.737892 9.113417 3.756630 46 H 5.645689 6.911341 3.001919 9.651030 6.644061 47 H 6.656625 7.875645 3.486515 10.576347 7.732692 48 H 6.074305 6.860946 4.184628 11.331032 6.938528 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346461 1.553550 0.000000 14 C 4.760484 2.549201 1.563823 0.000000 15 C 5.839393 3.921311 2.560318 1.535515 0.000000 16 C 5.443233 2.968072 2.521172 1.506492 2.487521 17 C 7.220909 4.774880 4.810078 3.917155 4.683971 18 C 6.669031 4.355396 4.256042 3.668835 4.359555 19 C 10.331695 8.891866 8.888432 8.909118 9.276840 20 C 7.373573 5.318935 5.260962 4.931303 5.494932 21 C 8.341834 6.338648 6.491558 6.137435 6.786980 22 C 9.212918 7.410229 7.553561 7.333882 7.902398 23 C 9.216868 7.603703 7.587261 7.527908 7.942312 24 C 8.350255 6.780222 6.569436 6.589060 6.879001 25 C 7.385945 5.595105 5.321970 5.229722 5.567917 26 C 3.218372 2.512431 1.526212 2.538109 3.003437 27 C 3.606849 3.567904 2.533199 3.629249 3.682239 28 C 4.238122 4.702661 3.806466 4.778912 4.684772 29 C 4.539401 5.064513 4.351070 5.133795 5.125883 30 C 4.231338 4.383453 3.849071 4.427604 4.658533 31 C 3.574370 3.107861 2.562977 3.125101 3.624835 32 H 3.131990 4.461925 5.200808 6.636745 7.616056 33 H 1.080476 2.854699 3.539675 4.812804 5.838524 34 H 4.377355 2.656060 1.924557 2.487255 3.074853 35 H 4.871968 2.749845 2.166461 1.092095 2.154446 36 H 8.144726 5.732823 5.869082 4.953819 5.683904 37 H 8.579559 6.487887 6.780815 6.303422 7.067006 38 H 10.040328 8.262404 8.509863 8.263221 8.882789 39 H 8.604262 7.243573 6.914185 7.064281 7.215999 40 H 6.853979 5.129935 4.619287 4.608358 4.789220 41 H 3.914868 3.808156 2.725536 3.871157 3.833103 42 H 5.362865 6.109100 5.433926 6.185424 6.093702 43 H 4.885604 5.066514 4.698362 5.102199 5.371541 44 H 2.733074 1.090354 2.190392 2.807533 4.226524 45 H 3.308900 1.090306 2.180507 2.762153 4.198921 46 H 6.024504 4.220797 2.782055 2.169587 1.092041 47 H 6.795269 4.715251 3.510882 2.171446 1.092338 48 H 5.800448 4.242302 2.824898 2.173995 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431273 0.000000 18 C 2.226553 1.365994 0.000000 19 C 7.734792 6.613592 5.702096 0.000000 20 C 3.596568 2.537494 1.474662 4.227514 0.000000 21 C 4.716899 3.034763 2.503536 3.719541 1.400267 22 C 5.972883 4.411620 3.775444 2.453526 2.420882 23 C 6.316384 5.202668 4.266702 1.435401 2.792113 24 C 5.538507 4.939357 3.764803 2.453726 2.421039 25 C 4.155911 3.756625 2.486855 3.720017 1.399884 26 C 3.866631 6.243081 5.748389 10.258269 6.749321 27 C 4.882118 7.240697 6.554611 10.497429 7.363572 28 C 6.137782 8.534597 7.908652 11.833189 8.745074 29 C 6.585740 8.991442 8.551176 12.878957 9.538952 30 C 5.874247 8.214310 7.955331 12.693591 9.079798 31 C 4.527878 6.848498 6.598263 11.450999 7.747286 32 H 6.813474 8.023541 7.121637 8.900116 7.202270 33 H 5.697547 7.608512 7.193656 11.236382 8.050517 34 H 2.451994 4.194201 3.174472 7.071539 3.771530 35 H 2.120069 4.267433 4.329169 9.789910 5.699104 36 H 3.489661 1.079782 2.208828 6.611451 2.940130 37 H 4.822866 2.753592 2.729250 4.584695 2.161174 38 H 6.859428 5.077069 4.648556 2.675462 3.403650 39 H 6.179940 5.875668 4.633366 2.675767 3.403997 40 H 3.778788 4.023036 2.686558 4.593492 2.150983 41 H 4.903985 7.143144 6.283019 9.739335 6.904894 42 H 7.650911 10.059244 9.629002 13.897557 10.610828 43 H 6.517910 8.773539 8.654995 13.585509 9.854551 44 H 3.355916 5.095257 4.951050 9.787914 6.059444 45 H 2.579831 3.931132 3.509412 8.030050 4.423734 46 H 2.771772 4.805582 4.202098 8.590054 5.102493 47 H 2.697422 4.501134 4.416716 9.468445 5.611673 48 H 3.440372 5.716504 5.412371 10.249288 6.538273 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407622 1.399706 0.000000 24 C 2.789322 2.426799 1.399162 0.000000 25 C 2.414449 2.789198 2.407529 1.386114 0.000000 26 C 8.005585 9.042073 8.997634 7.904406 6.702329 27 C 8.678368 9.580515 9.336918 8.131181 7.056154 28 C 10.061569 10.963794 10.697369 9.471459 8.420870 29 C 10.818024 11.819944 11.680364 10.509886 9.377781 30 C 10.293708 11.396202 11.419228 10.342843 9.121073 31 C 8.937275 10.064230 10.147481 9.121760 7.867562 32 H 7.960582 8.394548 8.119055 7.370276 6.881667 33 H 9.047258 10.005944 10.068907 9.184695 8.137042 34 H 5.090943 5.977724 5.817803 4.708881 3.526354 35 H 6.793404 8.061467 8.385641 7.534650 6.162431 36 H 2.942722 4.262077 5.272461 5.281606 4.281368 37 H 1.084390 2.133379 3.385670 3.873478 3.402038 38 H 2.146800 1.083858 2.157659 3.408597 3.873031 39 H 3.873296 3.408704 2.157097 1.083982 2.147618 40 H 3.395752 3.872750 3.390703 2.142399 1.083569 41 H 8.238358 9.025567 8.650042 7.391574 6.418400 42 H 11.896011 12.886775 12.719171 11.529037 10.418871 43 H 11.021492 12.176163 12.282520 11.252445 9.997924 44 H 6.996630 8.149032 8.469500 7.717799 6.493635 45 H 5.341856 6.429265 6.724867 6.024728 4.852096 46 H 6.461273 7.448404 7.318699 6.159026 4.927549 47 H 6.817074 7.974659 8.117460 7.144938 5.828543 48 H 7.843952 8.946043 8.937748 7.824325 6.542283 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405786 1.385300 0.000000 29 C 2.825256 2.428920 1.384933 0.000000 30 C 2.443034 2.785954 2.380683 1.390394 0.000000 31 C 1.394888 2.378953 2.720463 2.394089 1.384318 32 H 5.558457 5.491148 6.267897 7.034979 7.088668 33 H 3.050943 3.546261 3.921031 3.901343 3.445895 34 H 3.196726 3.609188 4.993508 5.876991 5.634875 35 H 2.758597 4.040287 4.998812 5.055926 4.099681 36 H 7.296735 8.315893 9.604770 10.031266 9.209662 37 H 8.304355 9.117871 10.486725 11.128825 10.480174 38 H 10.013359 10.596620 11.980790 12.806826 12.337369 39 H 8.131422 8.173739 9.460919 10.592121 10.566714 40 H 5.898019 6.137052 7.480000 8.485766 8.320058 41 H 2.146070 1.081635 2.145966 3.402893 3.867482 42 H 3.908236 3.404925 2.147744 1.083161 2.162190 43 H 3.410146 3.868844 3.377204 2.162171 1.083382 44 H 2.753092 3.993494 4.929135 4.988445 4.059636 45 H 3.461364 4.469079 5.690028 6.121752 5.431150 46 H 3.332465 3.678450 4.770535 5.475917 5.248070 47 H 4.010050 4.742897 5.666485 5.989590 5.425084 48 H 2.668664 3.205827 3.956452 4.270565 3.875147 31 32 33 34 35 31 C 0.000000 32 H 6.398039 0.000000 33 H 2.983416 4.162807 0.000000 34 H 4.434697 5.028121 4.942241 0.000000 35 H 2.824045 7.125558 4.716850 3.490251 0.000000 36 H 7.846180 8.837778 8.537093 5.234471 5.212491 37 H 9.101541 8.418071 9.218393 5.621380 6.806363 38 H 10.990742 9.140962 10.837387 6.998408 8.928198 39 H 9.422141 7.418352 9.465391 4.995708 8.072097 40 H 7.124591 6.528702 7.565366 2.752058 5.623889 41 H 3.367034 5.153790 4.129974 3.169721 4.522750 42 H 3.386792 7.793145 4.663320 6.930426 6.063180 43 H 2.135623 7.881079 3.960739 6.556438 4.572399 44 H 2.822118 5.161126 2.695184 3.634062 2.562083 45 H 4.114011 4.606046 3.796263 2.540345 3.070527 46 H 4.258854 7.390767 6.181452 2.646995 3.061420 47 H 4.432357 8.586999 6.758006 3.887967 2.512262 48 H 3.076413 7.833008 5.641065 3.742091 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336723 0.000000 38 H 4.726943 2.457283 0.000000 39 H 6.291937 4.957419 4.303627 0.000000 40 H 4.747545 4.298183 4.956591 2.472023 0.000000 41 H 8.218875 8.789359 10.063981 7.331658 5.454621 42 H 11.095190 12.211892 13.878169 11.570486 9.507141 43 H 9.719861 11.124284 13.085579 11.528688 9.238397 44 H 5.985275 6.999915 8.945111 8.242616 6.076337 45 H 4.836577 5.447490 7.241144 6.599347 4.562074 46 H 5.816449 6.898820 8.475333 6.380221 4.040178 47 H 5.393126 7.007536 8.908474 7.555860 5.157654 48 H 6.714346 8.125760 9.936539 8.085252 5.699815 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950457 2.518384 0.000000 44 H 4.476354 5.985411 4.539385 0.000000 45 H 4.538460 7.176925 6.087786 1.771897 0.000000 46 H 3.518091 6.435741 6.082466 4.762070 4.411710 47 H 4.911818 6.908978 6.005454 4.906293 4.853261 48 H 3.563892 5.171751 4.573287 4.423875 4.756440 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318820 0.0729698 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4708624766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4284058231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000024 0.000053 -0.000049 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3662 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3662 3572. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000001028 0.000002212 -0.000000662 2 9 -0.000000104 0.000001421 -0.000001156 3 9 -0.000000689 -0.000001706 -0.000002380 4 8 0.000001058 0.000000401 0.000001205 5 7 -0.000005829 -0.000001256 -0.000000182 6 7 0.000007662 0.000002379 -0.000005634 7 7 0.000005061 -0.000005604 0.000001190 8 7 0.000001063 -0.000004472 0.000000901 9 7 -0.000004913 -0.000001548 -0.000004212 10 6 0.000007696 0.000000491 0.000005246 11 6 -0.000003174 -0.000000696 -0.000002138 12 6 0.000000359 -0.000001755 -0.000000305 13 6 -0.000001396 0.000000692 0.000000060 14 6 0.000000328 0.000002521 0.000003542 15 6 -0.000003323 0.000000882 0.000001258 16 6 -0.000003391 0.000002802 -0.000000669 17 6 -0.000001736 0.000001888 -0.000002639 18 6 0.000002323 0.000002581 0.000001727 19 6 0.000009881 -0.000005742 0.000001866 20 6 -0.000000498 0.000000472 0.000000796 21 6 -0.000002041 0.000000448 0.000001883 22 6 -0.000002458 0.000000199 0.000000617 23 6 -0.000001888 -0.000002255 0.000000833 24 6 -0.000000322 -0.000002193 -0.000005107 25 6 0.000003180 -0.000001966 -0.000002373 26 6 -0.000000755 0.000000233 -0.000001690 27 6 0.000000065 -0.000001132 -0.000001813 28 6 0.000000246 0.000000055 0.000005092 29 6 -0.000002442 0.000002091 -0.000001670 30 6 -0.000001147 0.000001920 0.000000128 31 6 -0.000000758 0.000002396 0.000002645 32 1 0.000002813 -0.000002186 -0.000001106 33 1 0.000001919 -0.000000346 0.000001665 34 1 -0.000002473 0.000001630 -0.000001296 35 1 0.000000496 0.000002360 0.000000779 36 1 0.000000689 0.000000897 0.000002276 37 1 0.000001614 0.000000007 -0.000000387 38 1 0.000001003 -0.000001314 0.000000003 39 1 -0.000000803 -0.000001815 -0.000001350 40 1 -0.000001365 -0.000000733 -0.000000586 41 1 -0.000001289 -0.000000402 -0.000000797 42 1 -0.000000972 0.000000718 -0.000000151 43 1 -0.000000451 0.000002026 0.000001365 44 1 0.000002102 -0.000000437 0.000001442 45 1 0.000001083 0.000000514 0.000001065 46 1 -0.000001448 0.000000459 -0.000000205 47 1 -0.000001792 0.000001571 0.000000642 48 1 -0.000002155 0.000001294 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009881 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006444 RMS 0.000001532 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 9.13D-10 DEPred=-7.32D-10 R=-1.25D+00 Trust test=-1.25D+00 RLast= 5.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00068 0.00193 0.00242 0.00334 Eigenvalues --- 0.00428 0.00497 0.00546 0.00754 0.00820 Eigenvalues --- 0.00961 0.01119 0.01186 0.01306 0.01409 Eigenvalues --- 0.01761 0.01824 0.01886 0.01971 0.01991 Eigenvalues --- 0.02041 0.02127 0.02172 0.02186 0.02225 Eigenvalues --- 0.02234 0.02258 0.02309 0.02430 0.02437 Eigenvalues --- 0.02653 0.02881 0.02970 0.03386 0.03564 Eigenvalues --- 0.04156 0.04509 0.04582 0.04869 0.05041 Eigenvalues --- 0.05176 0.05379 0.05692 0.05789 0.06498 Eigenvalues --- 0.06995 0.07460 0.07863 0.08405 0.09166 Eigenvalues --- 0.09812 0.11594 0.11831 0.12705 0.12968 Eigenvalues --- 0.13782 0.14078 0.14635 0.14970 0.15120 Eigenvalues --- 0.15430 0.15600 0.15660 0.15902 0.16373 Eigenvalues --- 0.16426 0.17002 0.17301 0.18899 0.19482 Eigenvalues --- 0.20002 0.20407 0.20936 0.21236 0.21622 Eigenvalues --- 0.21785 0.22114 0.22261 0.22803 0.23197 Eigenvalues --- 0.24003 0.24146 0.24607 0.24891 0.25445 Eigenvalues --- 0.25662 0.27080 0.27979 0.28756 0.29206 Eigenvalues --- 0.29597 0.30577 0.32056 0.32575 0.32923 Eigenvalues --- 0.33326 0.33758 0.34366 0.34621 0.34687 Eigenvalues --- 0.34887 0.35202 0.35365 0.35460 0.35500 Eigenvalues --- 0.35574 0.35607 0.35723 0.36090 0.36263 Eigenvalues --- 0.36503 0.36938 0.37949 0.38294 0.39141 Eigenvalues --- 0.39751 0.40547 0.41190 0.42117 0.42486 Eigenvalues --- 0.43939 0.44295 0.45187 0.45911 0.47236 Eigenvalues --- 0.47593 0.47921 0.48198 0.49014 0.49185 Eigenvalues --- 0.51137 0.51725 0.52036 0.53920 0.57704 Eigenvalues --- 0.60125 0.61756 1.25290 Eigenvalue 1 is 1.17D-06 Eigenvector: D63 D65 D67 D64 D66 1 0.34556 0.33190 0.30479 0.27822 0.26456 D68 D34 D50 D31 D52 1 0.23745 -0.15001 -0.14720 -0.14533 -0.14432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-1.02233869D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.21186 0.42678 0.17914 0.16366 0.01856 Iteration 1 RMS(Cart)= 0.00038610 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 3.27524 0.00000 -0.00001 -0.00003 -0.00003 3.27521 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00000 -0.00001 -0.00001 2.65425 R6 1.84124 0.00000 0.00000 0.00001 0.00000 1.84124 R7 2.55561 0.00001 0.00001 0.00000 0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00001 2.54001 R9 2.73585 0.00000 0.00001 0.00001 0.00002 2.73587 R10 2.49457 0.00000 0.00000 0.00001 0.00000 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49746 0.00001 0.00001 0.00000 0.00001 2.49747 R13 2.46230 0.00000 0.00000 0.00002 0.00002 2.46232 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19186 -0.00001 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00002 0.00002 2.93581 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 -0.00004 -0.00004 2.95516 R22 2.88412 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00002 2.90172 R24 2.84686 0.00000 0.00000 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00001 0.00001 0.00001 2.78672 R32 2.71251 0.00000 0.00001 -0.00002 -0.00001 2.71250 R33 2.64612 0.00000 0.00000 0.00000 0.00001 2.64613 R34 2.64540 0.00000 0.00000 0.00001 0.00001 2.64541 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 -0.00001 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64403 0.00000 0.00001 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00000 0.00001 -0.00001 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 0.00000 0.00001 0.00001 1.56338 A2 1.86044 0.00000 -0.00002 -0.00002 -0.00004 1.86040 A3 1.91281 0.00000 -0.00001 0.00001 0.00000 1.91281 A4 2.11319 0.00000 0.00001 0.00000 0.00002 2.11321 A5 2.25532 0.00000 0.00000 -0.00002 -0.00002 2.25530 A6 1.78842 0.00001 0.00001 -0.00001 0.00000 1.78843 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78574 A8 1.95761 0.00000 0.00000 0.00001 0.00000 1.95761 A9 2.00888 -0.00001 -0.00001 0.00001 0.00000 2.00887 A10 2.12278 0.00000 0.00001 -0.00001 -0.00001 2.12277 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14438 0.00000 -0.00001 0.00001 0.00000 2.14438 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90045 0.00000 -0.00001 -0.00001 -0.00001 1.90044 A17 1.86045 0.00000 0.00001 -0.00001 -0.00001 1.86045 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89703 0.00000 -0.00001 0.00001 0.00000 1.89703 A21 1.91347 0.00000 -0.00001 0.00000 -0.00002 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86973 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90812 0.00000 0.00000 -0.00001 0.00000 1.90812 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92658 0.00000 0.00000 0.00004 0.00004 1.92663 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91483 0.00000 0.00001 -0.00003 -0.00002 1.91480 A31 1.90217 0.00000 0.00000 0.00001 0.00000 1.90218 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 -0.00002 -0.00001 1.92293 A34 1.92521 0.00000 0.00000 0.00001 0.00002 1.92522 A35 1.92879 0.00000 0.00000 0.00000 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89863 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14657 0.00000 -0.00002 -0.00001 -0.00002 2.14654 A41 2.15173 0.00000 0.00001 0.00002 0.00003 2.15176 A42 1.92594 0.00000 0.00001 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10965 A44 2.24738 0.00000 -0.00001 0.00001 0.00000 2.24738 A45 1.99296 0.00000 -0.00001 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 -0.00001 -0.00001 2.11333 A49 2.09042 0.00000 0.00000 0.00001 0.00002 2.09044 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10032 A53 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00001 0.00000 0.00001 2.09915 A56 2.09610 0.00000 0.00000 0.00000 -0.00001 2.09610 A57 2.09184 0.00000 0.00000 -0.00001 -0.00001 2.09183 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09582 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08372 0.00000 0.00000 -0.00001 -0.00001 2.08372 A82 2.05173 0.00000 0.00000 0.00001 0.00001 2.05174 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14160 0.00000 -0.00003 0.00014 0.00011 3.14171 A85 3.14179 0.00000 0.00004 0.00006 0.00010 3.14189 D1 0.00027 0.00000 0.00003 -0.00007 -0.00004 0.00022 D2 3.12759 0.00000 0.00002 -0.00009 -0.00007 3.12753 D3 0.00805 0.00000 -0.00001 0.00008 0.00007 0.00811 D4 -3.11315 0.00000 -0.00001 0.00002 0.00001 -3.11315 D5 1.26614 0.00000 -0.00006 -0.00002 -0.00007 1.26607 D6 -0.84717 0.00000 -0.00005 -0.00002 -0.00006 -0.84724 D7 -2.94829 0.00000 -0.00006 -0.00003 -0.00008 -2.94837 D8 0.00501 0.00000 0.00002 0.00002 0.00004 0.00505 D9 3.08679 0.00000 0.00000 -0.00004 -0.00004 3.08675 D10 -0.00600 0.00000 0.00000 -0.00004 -0.00005 -0.00605 D11 -3.13995 0.00000 0.00001 -0.00001 0.00000 -3.13995 D12 -3.08146 0.00000 0.00002 0.00003 0.00004 -3.08141 D13 0.06778 0.00000 0.00003 0.00006 0.00009 0.06787 D14 -1.58166 0.00000 0.00008 0.00003 0.00011 -1.58155 D15 2.55993 0.00000 0.00009 0.00003 0.00011 2.56004 D16 0.51630 0.00000 0.00009 0.00003 0.00012 0.51642 D17 1.48717 0.00000 0.00006 -0.00005 0.00002 1.48718 D18 -0.65443 0.00000 0.00006 -0.00005 0.00002 -0.65441 D19 -2.69806 0.00000 0.00007 -0.00005 0.00003 -2.69803 D20 -0.00259 0.00000 -0.00003 0.00001 -0.00002 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00084 0.00000 0.00003 -0.00003 -0.00001 -0.00084 D23 -3.13529 0.00000 0.00000 -0.00002 -0.00002 -3.13531 D24 0.00406 0.00000 -0.00001 0.00004 0.00003 0.00409 D25 3.13765 0.00000 -0.00003 0.00001 -0.00002 3.13764 D26 -0.00853 0.00000 -0.00003 0.00004 0.00001 -0.00852 D27 -3.13580 0.00000 -0.00002 0.00006 0.00003 -3.13577 D28 0.01513 0.00000 0.00002 0.00002 0.00004 0.01518 D29 -3.13628 0.00000 0.00001 0.00002 0.00004 -3.13624 D30 0.95371 0.00000 0.00006 -0.00003 0.00004 0.95374 D31 3.07577 0.00000 0.00005 -0.00003 0.00002 3.07579 D32 -1.09110 0.00000 0.00006 -0.00002 0.00003 -1.09106 D33 3.07762 0.00000 0.00006 -0.00003 0.00003 3.07765 D34 -1.08351 0.00000 0.00005 -0.00003 0.00001 -1.08349 D35 1.03281 0.00000 0.00005 -0.00003 0.00003 1.03284 D36 -1.11043 0.00000 0.00005 -0.00002 0.00003 -1.11040 D37 1.01163 0.00000 0.00004 -0.00002 0.00002 1.01165 D38 3.12794 0.00000 0.00005 -0.00001 0.00003 3.12798 D39 -1.04272 0.00000 0.00000 0.00002 0.00002 -1.04271 D40 1.08907 0.00000 0.00001 0.00001 0.00002 1.08909 D41 -3.13098 0.00000 0.00000 0.00002 0.00003 -3.13095 D42 3.12802 0.00000 0.00002 0.00002 0.00004 3.12806 D43 -1.02337 0.00000 0.00003 0.00001 0.00004 -1.02333 D44 1.03977 0.00000 0.00002 0.00003 0.00005 1.03982 D45 1.02344 0.00000 0.00001 0.00003 0.00004 1.02348 D46 -3.12795 0.00000 0.00002 0.00002 0.00004 -3.12791 D47 -1.06481 0.00000 0.00002 0.00003 0.00005 -1.06476 D48 -0.02858 0.00000 -0.00002 -0.00011 -0.00013 -0.02871 D49 -3.13840 0.00000 0.00000 -0.00005 -0.00005 -3.13845 D50 2.04364 0.00000 -0.00003 -0.00012 -0.00015 2.04349 D51 -1.06619 0.00000 -0.00001 -0.00005 -0.00006 -1.06625 D52 -2.13090 0.00000 -0.00002 -0.00012 -0.00014 -2.13104 D53 1.04246 0.00000 0.00000 -0.00005 -0.00006 1.04241 D54 1.00730 0.00000 -0.00004 -0.00004 -0.00009 1.00721 D55 3.10371 0.00000 -0.00004 -0.00004 -0.00008 3.10362 D56 -1.08907 0.00000 -0.00004 -0.00004 -0.00008 -1.08915 D57 -1.13128 0.00000 -0.00005 -0.00008 -0.00012 -1.13140 D58 0.96514 0.00000 -0.00004 -0.00008 -0.00012 0.96502 D59 3.05554 0.00000 -0.00005 -0.00007 -0.00012 3.05543 D60 3.08528 0.00000 -0.00005 -0.00006 -0.00011 3.08517 D61 -1.10149 0.00000 -0.00004 -0.00006 -0.00011 -1.10160 D62 0.98891 0.00000 -0.00005 -0.00006 -0.00011 0.98881 D63 2.36955 0.00000 0.00004 0.00030 0.00034 2.36989 D64 -0.78767 0.00000 0.00004 0.00028 0.00032 -0.78735 D65 -1.76465 0.00000 0.00005 0.00031 0.00035 -1.76430 D66 1.36132 0.00000 0.00004 0.00029 0.00033 1.36165 D67 0.30952 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0.00000 0.00000 0.00728 D86 3.13922 0.00000 0.00001 0.00000 0.00001 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 -0.00001 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00002 -0.00003 -0.00001 3.13788 D90 0.00033 0.00000 0.00000 -0.00003 -0.00002 0.00031 D91 0.00593 0.00000 0.00001 -0.00004 -0.00002 0.00591 D92 -3.13163 0.00000 0.00000 -0.00003 -0.00003 -3.13165 D93 -3.14150 0.00000 -0.00002 0.00003 0.00001 -3.14150 D94 0.00331 0.00000 -0.00003 0.00002 -0.00001 0.00330 D95 -0.00395 0.00000 -0.00001 0.00003 0.00001 -0.00393 D96 3.14086 0.00000 -0.00002 0.00001 0.00000 3.14086 D97 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D98 -3.13501 0.00000 0.00001 0.00001 0.00002 -3.13500 D99 3.13836 0.00000 0.00001 0.00002 0.00003 3.13838 D100 0.00336 0.00000 0.00001 0.00002 0.00003 0.00339 D101 -3.10975 0.00000 0.00003 0.00004 0.00007 -3.10968 D102 0.02730 0.00000 0.00002 0.00002 0.00004 0.02735 D103 0.00179 0.00000 0.00001 -0.00002 -0.00001 0.00177 D104 3.13883 0.00000 0.00000 -0.00004 -0.00004 3.13880 D105 -0.02200 0.00000 -0.00003 0.00000 -0.00003 -0.02203 D106 3.10884 0.00000 -0.00002 -0.00004 -0.00006 3.10878 D107 -3.13278 0.00000 -0.00001 0.00007 0.00006 -3.13272 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13910 0.00000 0.00000 0.00002 0.00002 3.13912 D110 -0.00047 0.00000 -0.00001 0.00001 0.00000 -0.00047 D111 0.00208 0.00000 0.00001 0.00003 0.00005 0.00213 D112 -3.13748 0.00000 -0.00001 0.00002 0.00002 -3.13746 D113 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00071 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D115 -0.00082 0.00000 0.00001 0.00001 0.00001 -0.00080 D116 3.14026 0.00000 0.00001 0.00000 0.00001 3.14027 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14115 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13172 0.00000 0.00001 -0.00005 -0.00005 3.13168 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00875 0.00000 0.00001 -0.00005 -0.00005 -0.00880 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001831 0.000006 NO RMS Displacement 0.000386 0.000004 NO Predicted change in Energy=-1.593714D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992946 7.927977 6.677819 2 9 0 -2.006160 10.812829 2.835894 3 9 0 2.412722 9.468391 0.000587 4 8 0 1.072873 8.393111 4.472081 5 7 0 1.117299 11.170245 5.083984 6 7 0 2.153123 10.906928 5.912626 7 7 0 2.698175 12.552711 4.460923 8 7 0 -0.511555 7.358209 6.486419 9 7 0 3.790229 4.281319 11.977807 10 6 0 3.071910 11.760508 5.500531 11 6 0 1.462375 12.146734 4.227224 12 6 0 -0.104606 10.396207 5.145747 13 6 0 -0.064410 9.169022 4.193929 14 6 0 -1.365375 8.319882 4.372614 15 6 0 -1.374502 7.104774 3.433858 16 6 0 -1.499637 7.859601 5.800769 17 6 0 -2.209313 7.235556 8.040863 18 6 0 -0.891042 7.006919 7.765498 19 6 0 2.998009 4.743715 11.267948 20 6 0 0.109607 6.428561 8.681387 21 6 0 -0.108367 6.397936 10.064249 22 6 0 0.832924 5.843009 10.916257 23 6 0 2.017554 5.315608 10.389309 24 6 0 2.251215 5.348347 9.010183 25 6 0 1.300441 5.902100 8.167150 26 6 0 0.062864 9.652238 2.751834 27 6 0 1.188350 9.324929 1.997705 28 6 0 1.313841 9.799030 0.702124 29 6 0 0.353826 10.599816 0.106175 30 6 0 -0.774672 10.932496 0.847133 31 6 0 -0.898573 10.457830 2.141612 32 1 0 4.043613 11.817909 5.970354 33 1 0 0.791584 12.526555 3.470123 34 1 0 0.903374 7.945158 5.320582 35 1 0 -2.219745 8.957790 4.136406 36 1 0 -2.757846 7.021903 8.946067 37 1 0 -1.011513 6.824969 10.485993 38 1 0 0.658363 5.824779 11.985809 39 1 0 3.169827 4.939793 8.604907 40 1 0 1.475133 5.923701 7.097974 41 1 0 1.961402 8.704581 2.430710 42 1 0 0.486418 10.953239 -0.909082 43 1 0 -1.557767 11.555956 0.432676 44 1 0 -0.946173 11.045073 4.901601 45 1 0 -0.209409 10.061565 6.178121 46 1 0 -0.495657 6.482343 3.614888 47 1 0 -2.271401 6.503880 3.600276 48 1 0 -1.365743 7.427272 2.390314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904744 0.000000 3 F 8.728090 5.419685 0.000000 4 O 4.648926 4.244124 4.790165 0.000000 5 N 5.472361 3.864926 5.515011 2.844095 0.000000 6 N 5.995140 5.174434 6.090072 3.092150 1.352374 7 N 7.661048 5.272444 5.430388 4.465871 2.190567 8 N 2.553149 5.243528 7.420935 2.763872 4.376256 9 N 9.348767 12.642521 13.124673 8.979242 10.105774 10 C 7.270267 5.812502 5.994807 4.048854 2.083848 11 C 6.607058 3.968102 5.093244 3.781713 1.344115 12 C 4.096574 3.020745 5.802625 2.419231 1.447758 13 C 4.035620 2.883878 4.879541 1.404571 2.488680 14 C 2.848955 2.997816 5.891325 2.441375 3.846335 15 C 3.717568 3.808704 5.631793 2.954210 5.045795 16 C 1.733166 4.215283 7.178918 2.944122 4.280479 17 C 1.717968 6.319008 9.539119 4.984866 5.940645 18 C 2.539565 6.326883 8.790196 4.077388 5.343898 19 C 8.191480 11.531496 12.231866 7.950349 9.114756 20 C 3.986022 7.607107 9.481624 4.744007 6.036582 21 C 4.704224 8.679978 10.819467 6.053792 7.005729 22 C 6.078546 9.902110 11.609953 6.934552 7.904159 23 C 6.760528 10.171716 11.194969 6.736248 7.951963 24 C 6.292506 9.279421 9.908263 5.590479 7.113038 25 C 4.975486 7.966880 8.980443 4.462114 6.106784 26 C 5.265398 2.373794 3.622843 2.358976 2.975753 27 C 6.429477 3.622333 2.346945 2.646536 3.596575 28 C 7.599881 4.074698 1.344996 4.030787 4.595602 29 C 7.843859 3.614729 2.351664 4.944462 5.068220 30 C 6.924217 2.342232 3.608285 4.796055 4.646180 31 C 5.600333 1.354548 4.065421 3.685207 3.637145 32 H 8.071260 6.887290 6.619528 4.774868 3.125449 33 H 6.764533 3.341627 4.900830 4.262441 2.133122 34 H 4.125979 4.781485 5.735914 0.974344 3.240823 35 H 2.849058 2.275549 6.231009 3.357510 4.114454 36 H 2.453811 7.229825 10.617989 6.047410 6.865944 37 H 4.432256 8.684261 11.342698 6.555218 7.252239 38 H 6.777186 10.756453 12.649081 7.951369 8.741844 39 H 7.114961 9.724449 9.752729 5.779521 7.445019 40 H 4.915017 7.361271 7.988542 3.626998 5.631202 41 H 6.571653 4.511145 2.587005 2.248042 3.719123 42 H 8.878021 4.500834 2.596712 5.987913 6.030086 43 H 7.363680 2.555141 4.506596 5.765470 5.379537 44 H 4.130438 2.333378 6.147198 3.360645 2.075296 45 H 3.542595 3.868229 6.737162 2.708978 2.046085 46 H 4.208070 4.652049 5.517094 2.616505 5.170716 47 H 3.466980 4.384254 6.609622 3.938706 5.954801 48 H 4.613154 3.474287 4.914647 3.348647 5.237480 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.474724 6.433339 0.000000 9 N 9.130457 11.229963 7.624168 0.000000 10 C 1.320071 1.359430 5.761374 9.920149 0.000000 11 C 2.203368 1.321603 5.650693 11.285176 2.088321 12 C 2.438500 3.602093 3.345511 9.961860 3.475261 13 C 3.300256 4.376358 2.955417 9.966777 4.273115 14 C 4.630796 5.868312 2.474266 10.036394 5.727094 15 C 5.748461 6.879068 3.182300 10.375230 6.761477 16 C 4.758295 6.437553 1.303003 8.884964 6.017163 17 C 6.085985 8.072890 2.305152 7.760255 7.404038 18 C 5.283006 7.386373 1.379659 6.861978 6.590271 19 C 8.208441 10.363682 6.481947 1.159880 9.083168 20 C 5.647811 7.875165 2.463326 5.387394 6.879153 21 C 6.533094 8.783803 3.726332 4.831234 7.726503 22 C 7.240341 9.495821 4.871029 3.508763 8.328261 23 C 7.163933 9.380015 5.079485 2.595275 8.157730 24 C 6.364142 8.532198 4.247568 3.509117 7.355746 25 C 5.555021 7.740827 2.868526 4.831882 6.676069 26 C 3.991746 4.275347 4.420368 11.307458 4.588518 27 C 4.331294 4.331927 5.187120 11.480863 4.663650 28 C 5.392695 4.860834 6.538176 12.795260 5.473839 29 C 6.086596 5.317292 7.208634 13.880487 6.150956 30 C 5.850800 5.267375 6.681789 13.746578 6.093924 31 C 4.871866 4.764905 5.351147 12.525370 5.361347 32 H 2.099326 2.151400 6.395686 9.641260 1.080849 33 H 3.231531 2.148826 6.124378 12.221148 3.147899 34 H 3.268711 5.018951 1.925022 8.128733 4.392246 35 H 5.106474 6.100386 3.316494 10.930541 6.141472 36 H 6.957931 8.970759 3.347954 7.718778 8.265116 37 H 6.898768 9.103312 4.065821 5.634925 8.117186 38 H 8.058915 10.298050 5.827814 3.491549 9.116848 39 H 6.624859 8.680529 4.887668 3.492126 7.494590 40 H 5.166941 7.238346 2.525618 5.645340 6.258581 41 H 4.124419 4.412789 4.937308 10.679744 4.471657 42 H 7.022517 6.023880 8.283334 14.882930 6.958419 43 H 6.649947 5.944185 7.440661 14.656448 6.867234 44 H 3.262958 3.968431 4.036521 10.874492 4.124992 45 H 2.523229 4.196263 2.737604 9.112887 3.756672 46 H 5.645582 6.911274 3.002180 9.651516 6.643960 47 H 6.656592 7.875644 3.486654 10.576680 7.732663 48 H 6.074298 6.860974 4.184791 11.331420 6.938526 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346483 1.553562 0.000000 14 C 4.760473 2.549196 1.563802 0.000000 15 C 5.839405 3.921317 2.560306 1.535524 0.000000 16 C 5.443259 2.968086 2.521189 1.506489 2.487507 17 C 7.221136 4.775060 4.810177 3.917147 4.683856 18 C 6.669007 4.355325 4.256068 3.668859 4.359635 19 C 10.331247 8.891470 8.888391 8.909193 9.277199 20 C 7.373402 5.318727 5.260959 4.931348 5.495125 21 C 8.341868 6.338600 6.491649 6.137479 6.787105 22 C 9.212835 7.410085 7.553626 7.333940 7.902599 23 C 9.216496 7.603355 7.587234 7.527981 7.942636 24 C 8.349672 6.779724 6.569321 6.589142 6.879408 25 C 7.385438 5.594644 5.321850 5.229795 5.568285 26 C 3.218371 2.512441 1.526216 2.538104 3.003457 27 C 3.606719 3.567848 2.533202 3.629301 3.682368 28 C 4.237936 4.702595 3.806467 4.778972 4.684930 29 C 4.539259 5.064474 4.351072 5.133835 5.126003 30 C 4.231284 4.383455 3.849073 4.427607 4.658584 31 C 3.574387 3.107894 2.562978 3.125076 3.624830 32 H 3.131999 4.461943 5.200782 6.636725 7.615997 33 H 1.080474 2.854690 3.539724 4.812802 5.838574 34 H 4.377345 2.655981 1.924525 2.487224 3.074848 35 H 4.871922 2.749841 2.166425 1.092094 2.154455 36 H 8.145038 5.733066 5.869202 4.953806 5.683745 37 H 8.579831 6.488024 6.780978 6.303442 7.067012 38 H 10.040379 8.262356 8.509980 8.263280 8.882950 39 H 8.603458 7.242938 6.913999 7.064372 7.216495 40 H 6.853285 5.129336 4.619067 4.608444 4.789687 41 H 3.914704 3.808073 2.725539 3.871231 3.833268 42 H 5.362700 6.109055 5.433927 6.185469 6.093836 43 H 4.885578 5.066531 4.698361 5.102186 5.371564 44 H 2.733047 1.090353 2.190404 2.807529 4.226545 45 H 3.308896 1.090305 2.180522 2.762168 4.198932 46 H 6.024464 4.220756 2.781997 2.169587 1.092043 47 H 6.795289 4.715262 3.510871 2.171464 1.092336 48 H 5.800500 4.242340 2.824922 2.173998 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431274 0.000000 18 C 2.226571 1.365994 0.000000 19 C 7.734831 6.613589 5.702102 0.000000 20 C 3.596596 2.537499 1.474669 4.227514 0.000000 21 C 4.716923 3.034744 2.503536 3.719531 1.400270 22 C 5.972914 4.411608 3.775451 2.453514 2.420889 23 C 6.316426 5.202673 4.266714 1.435395 2.792118 24 C 5.538558 4.939378 3.764822 2.453728 2.421044 25 C 4.155961 3.756652 2.486876 3.720019 1.399888 26 C 3.866647 6.243154 5.748433 10.258308 6.749362 27 C 4.882187 7.240811 6.554729 10.497609 7.363711 28 C 6.137851 8.534700 7.908770 11.833396 8.745220 29 C 6.585780 8.991507 8.551248 12.879083 9.539039 30 C 5.874246 8.214336 7.955343 12.693602 9.079809 31 C 4.527858 6.848522 6.598253 11.450959 7.747264 32 H 6.813558 8.023967 7.121726 8.899551 7.202164 33 H 5.697548 7.608660 7.193598 11.235968 8.050335 34 H 2.452012 4.194316 3.174562 7.071626 3.771624 35 H 2.120065 4.267432 4.329163 9.789907 5.699099 36 H 3.489660 1.079783 2.208829 6.611441 2.940136 37 H 4.822868 2.753538 2.729233 4.584685 2.161169 38 H 6.859460 5.077052 4.648563 2.675438 3.403659 39 H 6.179997 5.875697 4.633387 2.675772 3.404001 40 H 3.778851 4.023077 2.686585 4.593496 2.150987 41 H 4.904088 7.143299 6.283189 9.739599 6.905098 42 H 7.650955 10.059307 9.629080 13.897710 10.610928 43 H 6.517886 8.773533 8.654972 13.585464 9.854519 44 H 3.355898 5.095380 4.950922 9.787444 6.059178 45 H 2.579870 3.931380 3.509309 8.029533 4.423441 46 H 2.771803 4.805539 4.202271 8.590569 5.102808 47 H 2.697364 4.500891 4.416731 9.468794 5.611824 48 H 3.440354 5.716386 5.412452 10.249692 6.538477 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407621 1.399705 0.000000 24 C 2.789322 2.426800 1.399163 0.000000 25 C 2.414452 2.789203 2.407533 1.386116 0.000000 26 C 8.005699 9.042181 8.997678 7.904385 6.702297 27 C 8.678588 9.580744 9.337090 8.131281 7.056230 28 C 10.061784 10.964028 10.697563 9.471594 8.420977 29 C 10.818163 11.820094 11.680483 10.509965 9.377843 30 C 10.293757 11.396250 11.419242 10.342829 9.121055 31 C 8.937300 10.064246 10.147451 9.121691 7.867493 32 H 7.960842 8.394636 8.118620 7.369429 6.880966 33 H 9.047230 10.005818 10.068559 9.184195 8.136608 34 H 5.091158 5.977924 5.817898 4.708849 3.526287 35 H 6.793385 8.061453 8.385642 7.534671 6.162455 36 H 2.942687 4.262050 5.272461 5.281628 4.281398 37 H 1.084388 2.133382 3.385670 3.873476 3.402036 38 H 2.146807 1.083857 2.157653 3.408594 3.873035 39 H 3.873295 3.408703 2.157096 1.083980 2.147619 40 H 3.395756 3.872755 3.390706 2.142400 1.083569 41 H 8.238657 9.025883 8.650295 7.391736 6.418529 42 H 11.896157 12.886938 12.719313 11.529143 10.418956 43 H 11.021485 12.176150 12.282484 11.252395 9.997877 44 H 6.996480 8.148788 8.469084 7.717281 6.493170 45 H 5.341757 6.429044 6.724402 6.024090 4.851498 46 H 6.461530 7.448750 7.319173 6.159584 4.928057 47 H 6.817103 7.974783 8.117765 7.145377 5.828940 48 H 7.844093 8.946269 8.938106 7.824767 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825256 2.428920 1.384934 0.000000 30 C 2.443033 2.785954 2.380684 1.390396 0.000000 31 C 1.394887 2.378953 2.720463 2.394090 1.384318 32 H 5.558360 5.490848 6.267517 7.034690 7.088527 33 H 3.051011 3.546243 3.920964 3.901294 3.445905 34 H 3.196724 3.609222 4.993543 5.877010 5.634871 35 H 2.758551 4.040290 4.998821 5.055916 4.099637 36 H 7.296821 8.316016 9.604877 10.031334 9.209694 37 H 8.304515 9.118126 10.486964 11.128982 10.480244 38 H 10.013509 10.596894 11.981063 12.807007 12.337442 39 H 8.131348 8.173786 9.461017 10.592174 10.566675 40 H 5.897918 6.137047 7.480046 8.485790 8.320016 41 H 2.146071 1.081635 2.145964 3.402892 3.867483 42 H 3.908236 3.404925 2.147746 1.083160 2.162191 43 H 3.410143 3.868844 3.377206 2.162174 1.083381 44 H 2.753115 3.993456 4.929086 4.988422 4.059655 45 H 3.461377 4.469031 5.689970 6.121722 5.431159 46 H 3.332423 3.678513 4.770628 5.475972 5.248064 47 H 4.010089 4.743040 5.666680 5.989763 5.425186 48 H 2.668724 3.206031 3.956689 4.270743 3.875225 31 32 33 34 35 31 C 0.000000 32 H 6.397990 0.000000 33 H 2.983487 4.162814 0.000000 34 H 4.434679 5.028071 4.942255 0.000000 35 H 2.823973 7.125538 4.716792 3.490211 0.000000 36 H 7.846215 8.838347 8.537307 5.234604 5.212489 37 H 9.101601 8.418714 9.218550 5.621663 6.806321 38 H 10.990788 9.141293 10.837364 6.998664 8.928179 39 H 9.422037 7.417064 9.464723 4.995579 8.072130 40 H 7.124488 6.527657 7.564801 2.751785 5.623941 41 H 3.367034 5.153396 4.129932 3.169780 4.522777 42 H 3.386793 7.792812 4.663249 6.930448 6.063175 43 H 2.135622 7.880987 3.960758 6.556424 4.572341 44 H 2.822173 5.161150 2.695129 3.633984 2.562081 45 H 4.114047 4.606094 3.796237 2.540244 3.070565 46 H 4.258800 7.390633 6.181459 2.646981 3.061421 47 H 4.432390 8.586942 6.758064 3.887922 2.512325 48 H 3.076423 7.832975 5.641164 3.742134 2.473993 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726904 2.457298 0.000000 39 H 6.291969 4.957416 4.303621 0.000000 40 H 4.747590 4.298182 4.956595 2.472025 0.000000 41 H 8.219038 8.789696 10.064348 7.331754 5.454641 42 H 11.095252 12.212050 13.878361 11.570574 9.507195 43 H 9.719858 11.124290 13.085584 11.528621 9.238343 44 H 5.985462 6.999927 8.944943 8.241988 6.075791 45 H 4.836900 5.447631 7.241038 6.598565 4.561330 46 H 5.816364 6.898956 8.475641 6.380872 4.040790 47 H 5.392815 7.007391 8.908528 7.556432 5.158199 48 H 6.714177 8.125778 9.936725 8.085796 5.700295 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950457 2.518388 0.000000 44 H 4.476293 5.985381 4.539421 0.000000 45 H 4.538383 7.176887 6.087809 1.771895 0.000000 46 H 3.518204 6.435813 6.082441 4.762047 4.411681 47 H 4.911985 6.909174 6.005534 4.906334 4.853269 48 H 3.564132 5.171940 4.573319 4.423921 4.756478 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774688 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318875 0.0729722 0.0655485 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4731357435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306790294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000296 -0.000143 0.000143 Rot= 1.000000 0.000005 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3273 3011. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008935 -0.000001606 0.000001547 2 9 -0.000001746 0.000001894 -0.000002189 3 9 -0.000002081 0.000000253 -0.000001031 4 8 0.000002142 -0.000005130 0.000002371 5 7 -0.000004930 -0.000006465 -0.000007885 6 7 0.000002470 0.000004978 -0.000003664 7 7 0.000001415 -0.000002794 -0.000007327 8 7 -0.000002441 -0.000002403 -0.000003363 9 7 -0.000002827 0.000000986 0.000002352 10 6 0.000003938 -0.000005576 0.000007332 11 6 0.000002054 0.000001140 0.000007997 12 6 0.000004971 0.000001020 -0.000000627 13 6 0.000002558 0.000007956 0.000002671 14 6 -0.000004900 -0.000002967 -0.000000407 15 6 0.000000291 0.000004043 0.000001289 16 6 0.000009680 0.000002180 0.000009794 17 6 -0.000000833 0.000006758 0.000000685 18 6 0.000003622 -0.000001505 -0.000005267 19 6 0.000012385 -0.000014251 -0.000007311 20 6 -0.000001109 -0.000001674 -0.000000122 21 6 -0.000001176 0.000000342 -0.000000490 22 6 -0.000003490 0.000000950 -0.000002384 23 6 -0.000006382 0.000002737 0.000002580 24 6 -0.000000520 -0.000000384 -0.000004649 25 6 0.000000155 -0.000000871 -0.000000631 26 6 0.000002334 0.000002866 0.000002278 27 6 -0.000000717 -0.000001787 0.000000157 28 6 0.000000393 -0.000002633 0.000001534 29 6 -0.000003363 0.000002318 -0.000000408 30 6 -0.000000647 0.000000808 -0.000000156 31 6 0.000001036 0.000003467 0.000003211 32 1 0.000003309 -0.000001211 -0.000001220 33 1 0.000001931 -0.000000032 0.000000438 34 1 0.000001516 0.000002820 -0.000001170 35 1 -0.000002072 -0.000000130 0.000001808 36 1 0.000000800 0.000001829 0.000001987 37 1 0.000001294 0.000000692 0.000001177 38 1 0.000000352 -0.000000149 0.000000413 39 1 -0.000000325 -0.000002847 -0.000001869 40 1 -0.000000727 -0.000000350 -0.000000416 41 1 -0.000001555 -0.000001411 -0.000000585 42 1 -0.000000871 0.000000628 -0.000000318 43 1 -0.000000195 0.000002558 0.000001078 44 1 0.000000922 0.000000171 0.000000605 45 1 0.000000265 -0.000000802 0.000000220 46 1 -0.000003276 0.000000916 -0.000000809 47 1 -0.000003339 0.000001661 0.000001333 48 1 -0.000001376 0.000001007 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014251 RMS 0.000003450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012807 RMS 0.000002044 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= 2.90D-09 DEPred=-1.59D-09 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00168 0.00205 0.00266 0.00294 Eigenvalues --- 0.00433 0.00464 0.00528 0.00667 0.00790 Eigenvalues --- 0.01089 0.01169 0.01237 0.01289 0.01551 Eigenvalues --- 0.01692 0.01793 0.01954 0.01974 0.02009 Eigenvalues --- 0.02037 0.02128 0.02164 0.02179 0.02214 Eigenvalues --- 0.02229 0.02250 0.02287 0.02375 0.02541 Eigenvalues --- 0.02653 0.02795 0.02957 0.03396 0.03994 Eigenvalues --- 0.04159 0.04370 0.04687 0.04818 0.05095 Eigenvalues --- 0.05292 0.05406 0.05584 0.05805 0.06443 Eigenvalues --- 0.06957 0.07610 0.07857 0.08271 0.09502 Eigenvalues --- 0.09727 0.11584 0.11960 0.12497 0.13058 Eigenvalues --- 0.13714 0.14210 0.14633 0.14928 0.15178 Eigenvalues --- 0.15425 0.15589 0.15691 0.15930 0.16332 Eigenvalues --- 0.16385 0.16794 0.17257 0.18833 0.18886 Eigenvalues --- 0.19755 0.20366 0.20761 0.21339 0.21646 Eigenvalues --- 0.21958 0.22215 0.22327 0.23072 0.23191 Eigenvalues --- 0.24072 0.24163 0.24570 0.24930 0.25310 Eigenvalues --- 0.25861 0.27105 0.28011 0.28232 0.29101 Eigenvalues --- 0.29594 0.30360 0.30971 0.32528 0.32749 Eigenvalues --- 0.33382 0.33687 0.34357 0.34620 0.34679 Eigenvalues --- 0.34906 0.35260 0.35300 0.35457 0.35504 Eigenvalues --- 0.35553 0.35651 0.35713 0.35852 0.36352 Eigenvalues --- 0.36462 0.36923 0.37701 0.38612 0.39234 Eigenvalues --- 0.39397 0.40438 0.41392 0.41860 0.42203 Eigenvalues --- 0.43910 0.44478 0.45252 0.45910 0.47012 Eigenvalues --- 0.47557 0.47920 0.48201 0.49045 0.49615 Eigenvalues --- 0.51189 0.51454 0.52132 0.53763 0.57808 Eigenvalues --- 0.60215 0.61740 1.25308 Eigenvalue 1 is 2.33D-06 Eigenvector: D63 D65 D34 D33 D31 1 -0.25805 -0.24128 0.22184 0.21373 0.20996 D30 D67 D35 D37 D36 1 0.20185 -0.19510 0.19491 0.19265 0.18454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-2.34434933D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.10415 0.21693 0.30081 0.29565 0.08246 Iteration 1 RMS(Cart)= 0.00036761 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 3.27521 0.00001 0.00002 0.00003 0.00005 3.27526 R2 3.24649 0.00000 0.00000 0.00002 0.00002 3.24651 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00001 2.54169 R5 2.65425 0.00000 0.00001 0.00001 0.00002 2.65427 R6 1.84124 0.00000 -0.00001 0.00002 0.00001 1.84125 R7 2.55562 0.00000 0.00000 0.00002 0.00002 2.55563 R8 2.54001 0.00000 0.00000 -0.00001 -0.00001 2.53999 R9 2.73587 0.00000 -0.00001 0.00000 -0.00001 2.73586 R10 2.49457 0.00000 -0.00001 0.00002 0.00001 2.49458 R11 2.56895 0.00000 0.00001 -0.00002 -0.00001 2.56894 R12 2.49747 0.00000 0.00000 0.00001 0.00001 2.49748 R13 2.46232 -0.00001 -0.00001 -0.00001 -0.00002 2.46230 R14 2.60718 -0.00001 -0.00001 -0.00003 -0.00004 2.60714 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93581 0.00000 -0.00001 0.00002 0.00001 2.93582 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95516 0.00001 0.00003 -0.00003 0.00000 2.95515 R22 2.88413 0.00000 0.00000 0.00003 0.00002 2.88415 R23 2.90172 0.00000 -0.00001 0.00001 0.00000 2.90172 R24 2.84685 0.00000 0.00000 0.00004 0.00004 2.84689 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00001 0.00000 2.06367 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 -0.00001 -0.00002 -0.00002 2.78670 R32 2.71250 0.00001 0.00002 -0.00001 0.00001 2.71251 R33 2.64613 0.00000 0.00000 0.00001 0.00000 2.64613 R34 2.64541 0.00000 0.00000 -0.00002 -0.00002 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00001 0.00001 0.00000 0.00001 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00001 2.04820 R39 2.64404 0.00000 0.00000 -0.00002 -0.00002 2.64402 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63597 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00001 -0.00001 -0.00001 2.61714 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56338 -0.00001 -0.00001 -0.00002 -0.00003 1.56334 A2 1.86040 0.00000 0.00002 -0.00003 -0.00001 1.86039 A3 1.91281 0.00000 -0.00001 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 -0.00001 2.11320 A5 2.25530 0.00000 0.00002 0.00000 0.00002 2.25532 A6 1.78843 0.00000 0.00001 -0.00001 0.00000 1.78842 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 -0.00001 0.00001 0.00000 1.95761 A9 2.00887 0.00000 -0.00001 0.00001 0.00000 2.00888 A10 2.12277 0.00000 0.00001 -0.00003 -0.00001 2.12276 A11 2.15152 0.00000 -0.00001 0.00002 0.00001 2.15153 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14438 0.00000 -0.00001 0.00002 0.00002 2.14440 A14 2.20986 0.00000 0.00000 -0.00002 -0.00003 2.20983 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00001 0.00001 0.00002 1.90045 A17 1.86045 0.00000 0.00001 0.00001 0.00002 1.86046 A18 1.93142 0.00000 -0.00001 0.00000 -0.00001 1.93142 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89703 0.00000 -0.00001 -0.00003 -0.00003 1.89700 A21 1.91345 0.00000 0.00001 0.00001 0.00002 1.91346 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92947 A23 1.86973 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91494 0.00000 0.00000 -0.00001 -0.00002 1.91492 A25 1.90812 0.00000 0.00001 0.00003 0.00003 1.90815 A26 1.92758 0.00000 -0.00001 -0.00002 -0.00003 1.92755 A27 1.94419 0.00000 0.00000 0.00004 0.00004 1.94423 A28 1.92663 0.00000 -0.00003 0.00000 -0.00004 1.92659 A29 1.88488 0.00000 0.00001 -0.00005 -0.00004 1.88484 A30 1.91480 0.00000 0.00002 -0.00003 -0.00001 1.91480 A31 1.90218 0.00000 0.00000 0.00003 0.00002 1.90220 A32 1.88997 0.00000 0.00000 0.00002 0.00002 1.88999 A33 1.92293 0.00000 0.00002 -0.00003 -0.00001 1.92292 A34 1.92522 0.00000 -0.00001 -0.00001 -0.00002 1.92520 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00002 0.00002 1.89081 A39 1.98479 0.00001 0.00001 0.00000 0.00001 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0.00005 -3.14068 D85 0.00728 0.00000 0.00001 -0.00001 -0.00001 0.00727 D86 3.13923 0.00000 0.00000 0.00000 -0.00001 3.13923 D87 -3.11609 0.00000 0.00000 0.00002 0.00003 -3.11607 D88 0.01586 0.00000 0.00000 0.00003 0.00003 0.01589 D89 3.13788 0.00000 0.00002 0.00003 0.00005 3.13792 D90 0.00031 0.00000 0.00002 0.00003 0.00005 0.00036 D91 0.00591 0.00000 0.00003 0.00002 0.00005 0.00595 D92 -3.13165 0.00000 0.00003 0.00001 0.00004 -3.13161 D93 -3.14150 0.00000 -0.00002 -0.00001 -0.00004 -3.14153 D94 0.00330 0.00000 -0.00001 -0.00004 -0.00005 0.00325 D95 -0.00393 0.00000 -0.00002 -0.00001 -0.00003 -0.00397 D96 3.14086 0.00000 -0.00001 -0.00004 -0.00005 3.14081 D97 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D98 -3.13500 0.00000 -0.00001 -0.00001 -0.00001 -3.13501 D99 3.13838 0.00000 -0.00002 0.00001 0.00000 3.13838 D100 0.00339 0.00000 -0.00002 0.00002 0.00000 0.00339 D101 -3.10968 0.00000 -0.00003 -0.00004 -0.00007 -3.10975 D102 0.02735 0.00000 -0.00002 -0.00004 -0.00006 0.02728 D103 0.00177 0.00000 0.00002 -0.00001 0.00002 0.00179 D104 3.13880 0.00000 0.00003 -0.00001 0.00002 3.13882 D105 -0.02203 0.00000 -0.00001 0.00001 0.00000 -0.02203 D106 3.10878 0.00000 0.00003 0.00006 0.00009 3.10887 D107 -3.13272 0.00000 -0.00006 -0.00002 -0.00008 -3.13281 D108 -0.00192 0.00000 -0.00002 0.00003 0.00000 -0.00191 D109 3.13912 0.00000 -0.00001 -0.00001 -0.00002 3.13910 D110 -0.00047 0.00000 -0.00001 -0.00002 -0.00002 -0.00049 D111 0.00213 0.00000 -0.00002 0.00000 -0.00003 0.00210 D112 -3.13746 0.00000 -0.00002 -0.00001 -0.00003 -3.13749 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14038 D114 0.00069 0.00000 0.00001 0.00001 0.00002 0.00071 D115 -0.00080 0.00000 -0.00001 0.00002 0.00001 -0.00079 D116 3.14027 0.00000 0.00000 0.00002 0.00002 3.14029 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14115 0.00000 0.00001 0.00001 0.00002 3.14116 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13168 0.00000 0.00005 0.00002 0.00007 3.13175 D122 0.00068 0.00000 0.00001 -0.00003 -0.00002 0.00067 D123 -0.00880 0.00000 0.00005 0.00001 0.00006 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00003 -0.00003 -3.13982 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001870 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-4.267442D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992790 7.928543 6.678049 2 9 0 -2.006057 10.812766 2.835798 3 9 0 2.412902 9.468101 0.000704 4 8 0 1.072964 8.393228 4.472289 5 7 0 1.117067 11.170551 5.083951 6 7 0 2.152931 10.907549 5.912656 7 7 0 2.697691 12.553245 4.460744 8 7 0 -0.511579 7.357970 6.486366 9 7 0 3.790018 4.280710 11.977688 10 6 0 3.071553 11.761270 5.500470 11 6 0 1.461950 12.147029 4.227114 12 6 0 -0.104692 10.396296 5.145823 13 6 0 -0.064342 9.169085 4.194036 14 6 0 -1.365288 8.319901 4.372638 15 6 0 -1.374366 7.104773 3.433911 16 6 0 -1.499579 7.859633 5.800817 17 6 0 -2.209158 7.235994 8.041040 18 6 0 -0.890988 7.006967 7.765526 19 6 0 2.997910 4.743109 11.267707 20 6 0 0.109615 6.428451 8.681347 21 6 0 -0.108172 6.398065 10.064245 22 6 0 0.833088 5.843000 10.916191 23 6 0 2.017501 5.315205 10.389140 24 6 0 2.250988 5.347746 9.009987 25 6 0 1.300250 5.901654 8.167024 26 6 0 0.063008 9.652229 2.751910 27 6 0 1.188497 9.324827 1.997827 28 6 0 1.314005 9.798804 0.702196 29 6 0 0.353998 10.599522 0.106154 30 6 0 -0.774514 10.932282 0.847065 31 6 0 -0.898424 10.457764 2.141593 32 1 0 4.043241 11.818898 5.970291 33 1 0 0.791113 12.526639 3.469944 34 1 0 0.903398 7.945245 5.320766 35 1 0 -2.219643 8.957823 4.136391 36 1 0 -2.757649 7.022557 8.946323 37 1 0 -1.011128 6.825420 10.486072 38 1 0 0.658673 5.824963 11.985773 39 1 0 3.169451 4.938924 8.604643 40 1 0 1.474822 5.923108 7.097827 41 1 0 1.961525 8.704504 2.430905 42 1 0 0.486607 10.952822 -0.909146 43 1 0 -1.557618 11.555681 0.432533 44 1 0 -0.946409 11.044993 4.901722 45 1 0 -0.209385 10.061671 6.178217 46 1 0 -0.495477 6.482403 3.614948 47 1 0 -2.271230 6.503841 3.600384 48 1 0 -1.365638 7.427243 2.390358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904618 0.000000 3 F 8.728040 5.419694 0.000000 4 O 4.648835 4.244131 4.790184 0.000000 5 N 5.471991 3.864726 5.515154 2.844222 0.000000 6 N 5.994894 5.174285 6.090219 3.092377 1.352382 7 N 7.660671 5.272092 5.430577 4.466051 2.190571 8 N 2.553176 5.243637 7.420852 2.763881 4.376645 9 N 9.348762 12.642642 13.124542 8.979209 10.106344 10 C 7.269990 5.812251 5.994987 4.049101 2.083856 11 C 6.606619 3.967756 5.093476 3.781858 1.344107 12 C 4.096172 3.020738 5.802764 2.419257 1.447755 13 C 4.035476 2.883879 4.879568 1.404580 2.488683 14 C 2.849007 2.997807 5.891255 2.441389 3.846330 15 C 3.717839 3.808673 5.631663 2.954280 5.045832 16 C 1.733194 4.215312 7.178857 2.944094 4.280527 17 C 1.717978 6.318947 9.539011 4.984726 5.940445 18 C 2.539583 6.326904 8.790070 4.077282 5.344021 19 C 8.191486 11.531588 12.231645 7.950251 9.115285 20 C 3.986025 7.607150 9.481464 4.743897 6.036864 21 C 4.704222 8.679977 10.819232 6.053571 7.005795 22 C 6.078543 9.902125 11.609695 6.934340 7.904332 23 C 6.760529 10.171783 11.194752 6.736133 7.952414 24 C 6.292508 9.279520 9.908114 5.590474 7.113691 25 C 4.975492 7.966974 8.980330 4.462137 6.107387 26 C 5.265317 2.373798 3.622849 2.358983 2.975695 27 C 6.429405 3.622338 2.346954 2.646543 3.596660 28 C 7.599814 4.074701 1.345002 4.030800 4.595677 29 C 7.843782 3.614732 2.351663 4.944470 5.068216 30 C 6.924130 2.342230 3.608292 4.796064 4.646080 31 C 5.600246 1.354547 4.065430 3.685218 3.636996 32 H 8.071029 6.887042 6.619684 4.775120 3.125451 33 H 6.764049 3.341207 4.901069 4.262538 2.133129 34 H 4.125866 4.781493 5.735918 0.974349 3.241040 35 H 2.849070 2.275517 6.230951 3.357507 4.114325 36 H 2.453807 7.229737 10.617880 6.047257 6.865653 37 H 4.432257 8.684211 11.342429 6.554925 7.252054 38 H 6.777180 10.756441 12.648781 7.951105 8.741887 39 H 7.114971 9.724582 9.752619 5.779604 7.445853 40 H 4.915032 7.361398 7.988500 3.627179 5.631993 41 H 6.571574 4.511143 2.587025 2.248040 3.719294 42 H 8.877950 4.500844 2.596697 5.987920 6.030100 43 H 7.363581 2.555132 4.506606 5.765476 5.379401 44 H 4.129804 2.333415 6.147481 3.360675 2.075308 45 H 3.542232 3.868325 6.737238 2.708932 2.046096 46 H 4.208382 4.651986 5.516867 2.616542 5.170783 47 H 3.467339 4.384261 6.609510 3.938735 5.954806 48 H 4.613374 3.474237 4.914561 3.348782 5.237521 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.475295 6.433773 0.000000 9 N 9.131247 11.230871 7.624164 0.000000 10 C 1.320077 1.359422 5.761933 9.921155 0.000000 11 C 2.203365 1.321609 5.651028 11.285844 2.088318 12 C 2.438499 3.602099 3.345748 9.962105 3.475265 13 C 3.300336 4.376357 2.955492 9.966822 4.273176 14 C 4.630923 5.868284 2.474262 10.036385 5.727180 15 C 5.748662 6.879090 3.182137 10.375081 6.761644 16 C 4.758480 6.437613 1.302992 8.884946 6.017328 17 C 6.085899 8.072723 2.305139 7.760220 7.403954 18 C 5.283286 7.386569 1.379639 6.861968 6.590570 19 C 8.209195 10.364512 6.481916 1.159880 9.084109 20 C 5.648284 7.875578 2.463296 5.387395 6.879681 21 C 6.533279 8.783982 3.726308 4.831185 7.726750 22 C 7.240650 9.496154 4.870997 3.508698 8.328666 23 C 7.164605 9.380712 5.079446 2.595281 8.158546 24 C 6.365099 8.533134 4.247521 3.509192 7.356856 25 C 5.555919 7.741643 2.868483 4.831931 6.677060 26 C 3.991732 4.275227 4.420400 11.307466 4.588462 27 C 4.331400 4.332010 5.187077 11.480795 4.663761 28 C 5.392773 4.860886 6.538122 12.795183 5.473909 29 C 6.086584 5.317178 7.208605 13.880452 6.150887 30 C 5.850706 5.267106 6.681808 13.746605 6.093738 31 C 4.871755 4.764614 5.351208 12.525424 5.361148 32 H 2.099321 2.151396 6.396295 9.642470 1.080846 33 H 3.231539 2.148821 6.124618 12.221722 3.147894 34 H 3.269085 5.019243 1.925012 8.128714 4.392635 35 H 5.106462 6.100200 3.316534 10.930569 6.141399 36 H 6.957737 8.970489 3.347943 7.718734 8.264920 37 H 6.898637 9.103181 4.065810 5.634845 8.117089 38 H 8.059048 10.298226 5.827785 3.491433 9.117066 39 H 6.626055 8.681725 4.887624 3.492246 7.495991 40 H 5.168087 7.239360 2.525570 5.645409 6.259811 41 H 4.124637 4.413048 4.937222 10.679625 4.471935 42 H 7.022512 6.023784 8.283293 14.882879 6.958356 43 H 6.649812 5.943843 7.440690 14.656501 6.866985 44 H 3.262942 3.968469 4.036621 10.874675 4.124994 45 H 2.523207 4.196278 2.737933 9.113101 3.756666 46 H 5.645835 6.911354 3.001986 9.651339 6.644196 47 H 6.656760 7.875639 3.486374 10.576401 7.732802 48 H 6.074491 6.860979 4.184674 11.331299 6.938678 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346463 1.553568 0.000000 14 C 4.760395 2.549183 1.563800 0.000000 15 C 5.839367 3.921331 2.560339 1.535522 0.000000 16 C 5.443249 2.968061 2.521173 1.506511 2.487517 17 C 7.220896 4.774784 4.810043 3.917160 4.683987 18 C 6.669102 4.355302 4.256012 3.668847 4.359599 19 C 10.331852 8.891688 8.888390 8.909147 9.276994 20 C 7.373679 5.318801 5.260922 4.931317 5.495016 21 C 8.341941 6.338512 6.491519 6.137441 6.787047 22 C 9.213034 7.410066 7.553515 7.333892 7.902496 23 C 9.216996 7.603522 7.587211 7.527931 7.942450 24 C 8.350372 6.780033 6.569381 6.589094 6.879168 25 C 7.386052 5.594937 5.321922 5.229758 5.568072 26 C 3.218275 2.512485 1.526229 2.538088 3.003448 27 C 3.606844 3.567950 2.533218 3.629245 3.682288 28 C 4.238053 4.702714 3.806485 4.778902 4.684806 29 C 4.539234 5.064579 4.351085 5.133761 5.125864 30 C 4.231089 4.383523 3.849081 4.427552 4.658479 31 C 3.574126 3.107924 2.562989 3.125058 3.624798 32 H 3.131996 4.461938 5.200849 6.636841 7.616210 33 H 1.080478 2.854716 3.539673 4.812647 5.838428 34 H 4.377562 2.656031 1.924533 2.487217 3.074869 35 H 4.871693 2.749759 2.166397 1.092099 2.154476 36 H 8.144702 5.732721 5.869047 4.953823 5.683918 37 H 8.579639 6.487760 6.780773 6.303410 7.067033 38 H 10.040447 8.262247 8.509822 8.263229 8.882877 39 H 8.604366 7.243366 6.914126 7.064328 7.216207 40 H 6.854076 5.129775 4.619242 4.608415 4.789414 41 H 3.914961 3.808174 2.725546 3.871166 3.833188 42 H 5.362704 6.109175 5.433943 6.185389 6.093673 43 H 4.885318 5.066585 4.698364 5.102127 5.371447 44 H 2.733088 1.090358 2.190409 2.807404 4.226459 45 H 3.308910 1.090308 2.180533 2.762244 4.199005 46 H 6.024471 4.220764 2.781992 2.169576 1.092045 47 H 6.795218 4.715238 3.510883 2.171447 1.092336 48 H 5.800457 4.242387 2.825002 2.173999 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431260 0.000000 18 C 2.226545 1.365992 0.000000 19 C 7.734793 6.613578 5.702092 0.000000 20 C 3.596560 2.537485 1.474658 4.227515 0.000000 21 C 4.716886 3.034737 2.503532 3.719536 1.400272 22 C 5.972872 4.411597 3.775440 2.453524 2.420887 23 C 6.316381 5.202658 4.266698 1.435401 2.792114 24 C 5.538511 4.939356 3.764798 2.453727 2.421034 25 C 4.155919 3.756632 2.486853 3.720015 1.399877 26 C 3.866641 6.243062 5.748379 10.258260 6.749307 27 C 4.882139 7.240698 6.554623 10.497466 7.363588 28 C 6.137799 8.534594 7.908664 11.833242 8.745095 29 C 6.585737 8.991413 8.551165 12.878980 9.538946 30 C 5.874228 8.214258 7.955298 12.693575 9.079766 31 C 4.527869 6.848452 6.598233 11.450968 7.747251 32 H 6.813762 8.023933 7.122090 8.900681 7.202788 33 H 5.697472 7.608382 7.193627 11.236477 8.050532 34 H 2.451954 4.194154 3.174434 7.071546 3.771506 35 H 2.120101 4.267445 4.329178 9.789910 5.699104 36 H 3.489648 1.079785 2.208835 6.611443 2.940133 37 H 4.822841 2.753549 2.729243 4.584688 2.161176 38 H 6.859418 5.077045 4.648556 2.675454 3.403659 39 H 6.179954 5.875681 4.633367 2.675759 3.403994 40 H 3.778813 4.023062 2.686564 4.593484 2.150975 41 H 4.904015 7.143160 6.283044 9.739395 6.904927 42 H 7.650906 10.059214 9.628991 13.897587 10.610825 43 H 6.517869 8.773459 8.654940 13.585469 9.854496 44 H 3.355725 5.094932 4.950768 9.787602 6.059143 45 H 2.579923 3.931113 3.509323 8.029742 4.423540 46 H 2.771824 4.805714 4.202248 8.590321 5.102690 47 H 2.697318 4.501036 4.416629 9.468467 5.611621 48 H 3.440368 5.716494 5.412426 10.249510 6.538386 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407619 1.399710 0.000000 24 C 2.789312 2.426794 1.399155 0.000000 25 C 2.414441 2.789193 2.407523 1.386111 0.000000 26 C 8.005569 9.042054 8.997616 7.904388 6.702316 27 C 8.678386 9.580535 9.336940 8.131203 7.056175 28 C 10.061589 10.963820 10.697403 9.471496 8.420904 29 C 10.818014 11.819938 11.680370 10.509899 9.377793 30 C 10.293665 11.396161 11.419199 10.342824 9.121057 31 C 8.937229 10.064182 10.147441 9.121728 7.867537 32 H 7.961163 8.395139 8.119598 7.370735 6.882109 33 H 9.047262 10.005968 10.068966 9.184760 8.137089 34 H 5.090936 5.977721 5.817795 4.708858 3.526321 35 H 6.793388 8.061450 8.385638 7.534662 6.162452 36 H 2.942698 4.262057 5.272460 5.281618 4.281388 37 H 1.084390 2.133374 3.385667 3.873467 3.402029 38 H 2.146804 1.083860 2.157663 3.408593 3.873028 39 H 3.873287 3.408696 2.157083 1.083982 2.147620 40 H 3.395745 3.872743 3.390691 2.142389 1.083567 41 H 8.238397 9.025611 8.650085 7.391612 6.418436 42 H 11.896003 12.886773 12.719183 11.529056 10.418886 43 H 11.021423 12.176095 12.282469 11.252407 9.997890 44 H 6.996301 8.148692 8.469179 7.717500 6.493352 45 H 5.341673 6.429023 6.724569 6.024404 4.851814 46 H 6.461466 7.448629 7.318954 6.159299 4.927809 47 H 6.817001 7.974618 8.117467 7.144986 5.828576 48 H 7.844040 8.946175 8.937944 7.824562 6.542496 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405785 1.385303 0.000000 29 C 2.825255 2.428922 1.384930 0.000000 30 C 2.443034 2.785960 2.380687 1.390401 0.000000 31 C 1.394893 2.378961 2.720466 2.394090 1.384314 32 H 5.558299 5.490940 6.267561 7.034593 7.088321 33 H 3.050893 3.546356 3.921088 3.901273 3.445673 34 H 3.196729 3.609218 4.993543 5.877007 5.634872 35 H 2.758529 4.040243 4.998760 5.055849 4.099579 36 H 7.296714 8.315895 9.604767 10.031232 9.209601 37 H 8.304329 9.117878 10.486729 11.128797 10.480113 38 H 10.013342 10.596643 11.980817 12.806819 12.337324 39 H 8.131403 8.173760 9.460961 10.592142 10.566704 40 H 5.898013 6.137074 7.480039 8.485788 8.320058 41 H 2.146064 1.081633 2.145975 3.402897 3.867487 42 H 3.908236 3.404924 2.147736 1.083162 2.162204 43 H 3.410142 3.868850 3.377211 2.162183 1.083381 44 H 2.753254 3.993670 4.929348 4.988684 4.059864 45 H 3.461419 4.469080 5.690046 6.121816 5.431254 46 H 3.332347 3.678345 4.770415 5.475757 5.247900 47 H 4.010102 4.742980 5.666585 5.989663 5.425128 48 H 2.668766 3.206011 3.956599 4.270608 3.875110 31 32 33 34 35 31 C 0.000000 32 H 6.397786 0.000000 33 H 2.983169 4.162808 0.000000 34 H 4.434688 5.028488 4.942401 0.000000 35 H 2.823944 7.125493 4.716487 3.490192 0.000000 36 H 7.846127 8.838199 8.536941 5.234432 5.212500 37 H 9.101481 8.418655 9.218353 5.621370 6.806328 38 H 10.990691 9.141586 10.837406 6.998414 8.928176 39 H 9.422114 7.418717 9.465466 4.995679 8.072122 40 H 7.124582 6.529047 7.565423 2.752001 5.623937 41 H 3.367036 5.153663 4.130155 3.169764 4.522722 42 H 3.386798 7.792714 4.663267 6.930444 6.063106 43 H 2.135613 7.880715 3.960450 6.556423 4.572276 44 H 2.822313 5.161140 2.695226 3.633982 2.561862 45 H 4.114122 4.606073 3.796289 2.540230 3.070614 46 H 4.258713 7.390925 6.181354 2.646993 3.061430 47 H 4.432400 8.587132 6.757889 3.887881 2.512367 48 H 3.076399 7.833168 5.641004 3.742210 2.473991 36 37 38 39 40 36 H 0.000000 37 H 2.336670 0.000000 38 H 4.726918 2.457286 0.000000 39 H 6.291963 4.957408 4.303617 0.000000 40 H 4.747582 4.298176 4.956586 2.472019 0.000000 41 H 8.218894 8.789388 10.064029 7.331692 5.454650 42 H 11.095154 12.211866 13.878166 11.570514 9.507167 43 H 9.719769 11.124193 13.085505 11.528662 9.238383 44 H 5.984930 6.999568 8.944764 8.242331 6.076096 45 H 4.836556 5.447360 7.240921 6.598986 4.561791 46 H 5.816592 6.898979 8.475554 6.380524 4.040463 47 H 5.393026 7.007423 8.908421 7.555964 5.157739 48 H 6.714324 8.125789 9.936656 8.085549 5.700079 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950462 2.518412 0.000000 44 H 4.476483 5.985668 4.539607 0.000000 45 H 4.538403 7.176996 6.087913 1.771882 0.000000 46 H 3.518032 6.435570 6.082274 4.761969 4.411729 47 H 4.911905 6.909049 6.005465 4.906189 4.853306 48 H 3.564134 5.171774 4.573176 4.423892 4.756575 46 47 48 46 H 0.000000 47 H 1.775942 0.000000 48 H 1.774689 1.771138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318842 0.0729691 0.0655501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4678098048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4253528425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000261 0.000115 -0.000099 Rot= 1.000000 -0.000003 -0.000001 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3622 149. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1619 1400. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 0.000008924 -0.000006522 -0.000001160 2 9 -0.000000524 0.000005450 -0.000000863 3 9 -0.000006117 0.000000414 0.000001456 4 8 -0.000003820 0.000001912 0.000009175 5 7 -0.000000987 -0.000003956 0.000007038 6 7 0.000002755 0.000006146 -0.000008550 7 7 -0.000008349 0.000004785 -0.000002764 8 7 0.000006611 0.000012141 -0.000008639 9 7 -0.000000162 -0.000005778 -0.000003304 10 6 0.000002730 -0.000017392 0.000007074 11 6 0.000009614 0.000001241 -0.000006851 12 6 -0.000000179 -0.000001525 -0.000006875 13 6 0.000008127 0.000005639 -0.000004617 14 6 -0.000009728 -0.000006180 0.000012927 15 6 0.000003731 0.000007999 0.000003039 16 6 -0.000007232 0.000012259 -0.000008151 17 6 -0.000009323 0.000010119 0.000002819 18 6 -0.000006551 -0.000011742 0.000004716 19 6 0.000004853 0.000001207 0.000003130 20 6 -0.000001719 0.000000822 0.000007403 21 6 -0.000002457 0.000003190 0.000000259 22 6 -0.000000906 -0.000002887 0.000001426 23 6 -0.000003927 -0.000003342 0.000004042 24 6 0.000005032 -0.000003245 -0.000004815 25 6 0.000004260 -0.000003803 -0.000007582 26 6 -0.000003143 0.000003217 0.000005718 27 6 -0.000001860 0.000002234 -0.000000406 28 6 0.000004807 -0.000005466 0.000003966 29 6 -0.000005632 0.000004761 -0.000000849 30 6 0.000002015 0.000001846 -0.000003391 31 6 0.000002138 -0.000005815 0.000004348 32 1 0.000005260 0.000000045 -0.000000268 33 1 0.000001943 -0.000001691 0.000003146 34 1 0.000003152 0.000001130 -0.000006783 35 1 -0.000001882 -0.000006405 0.000003984 36 1 0.000003475 0.000002687 0.000002085 37 1 0.000000931 -0.000000886 -0.000000313 38 1 0.000000744 -0.000001014 -0.000001724 39 1 -0.000001956 -0.000002977 -0.000002950 40 1 -0.000001334 -0.000000303 -0.000002378 41 1 0.000000141 -0.000001526 -0.000001096 42 1 -0.000002144 0.000001213 0.000001179 43 1 0.000000429 0.000002610 0.000000154 44 1 0.000005072 -0.000000288 -0.000001288 45 1 0.000002923 -0.000001784 -0.000001141 46 1 -0.000004696 0.000000268 -0.000001165 47 1 -0.000002690 0.000000908 -0.000000791 48 1 -0.000002351 0.000000287 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017392 RMS 0.000004936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013190 RMS 0.000002843 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= 2.72D-09 DEPred=-4.27D-09 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.27D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00011 0.00156 0.00214 0.00282 0.00317 Eigenvalues --- 0.00398 0.00505 0.00584 0.00680 0.01051 Eigenvalues --- 0.01081 0.01231 0.01276 0.01380 0.01694 Eigenvalues --- 0.01762 0.01872 0.01960 0.01981 0.02012 Eigenvalues --- 0.02102 0.02138 0.02168 0.02203 0.02226 Eigenvalues --- 0.02233 0.02267 0.02311 0.02357 0.02637 Eigenvalues --- 0.02801 0.02945 0.03233 0.03640 0.03910 Eigenvalues --- 0.04181 0.04363 0.04659 0.04858 0.05138 Eigenvalues --- 0.05185 0.05418 0.05532 0.05823 0.06182 Eigenvalues --- 0.06629 0.07436 0.07852 0.08300 0.09423 Eigenvalues --- 0.09907 0.11961 0.12453 0.12604 0.13037 Eigenvalues --- 0.13569 0.14028 0.14519 0.14840 0.15374 Eigenvalues --- 0.15452 0.15564 0.15688 0.15924 0.16370 Eigenvalues --- 0.16420 0.16551 0.17576 0.18657 0.19314 Eigenvalues --- 0.19786 0.20326 0.20964 0.21576 0.21873 Eigenvalues --- 0.22161 0.22238 0.22471 0.23100 0.23472 Eigenvalues --- 0.24027 0.24312 0.24585 0.25191 0.25482 Eigenvalues --- 0.26168 0.26993 0.28143 0.28710 0.29175 Eigenvalues --- 0.29535 0.30219 0.31008 0.32428 0.32785 Eigenvalues --- 0.33379 0.33613 0.34355 0.34611 0.34753 Eigenvalues --- 0.34891 0.35176 0.35283 0.35455 0.35500 Eigenvalues --- 0.35565 0.35641 0.35717 0.35794 0.36362 Eigenvalues --- 0.36541 0.37089 0.37613 0.38227 0.39218 Eigenvalues --- 0.39515 0.40590 0.41187 0.41839 0.42203 Eigenvalues --- 0.44220 0.44346 0.45312 0.46370 0.47016 Eigenvalues --- 0.47412 0.47926 0.48173 0.49059 0.49878 Eigenvalues --- 0.51362 0.51551 0.52217 0.53839 0.57713 Eigenvalues --- 0.60365 0.61753 1.24809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-4.34477437D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.10036 0.17745 -0.12919 0.37945 0.47194 Iteration 1 RMS(Cart)= 0.00044235 RMS(Int)= 0.00000004 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 3.27526 -0.00001 -0.00003 -0.00008 -0.00011 3.27515 R2 3.24651 0.00000 -0.00001 -0.00004 -0.00005 3.24646 R3 2.55972 0.00000 0.00000 0.00003 0.00003 2.55975 R4 2.54169 -0.00001 -0.00001 -0.00003 -0.00004 2.54164 R5 2.65427 0.00000 -0.00001 -0.00004 -0.00005 2.65422 R6 1.84125 -0.00001 -0.00001 -0.00002 -0.00003 1.84122 R7 2.55563 0.00000 -0.00002 -0.00008 -0.00009 2.55554 R8 2.53999 0.00000 0.00001 0.00003 0.00004 2.54004 R9 2.73586 0.00000 0.00000 -0.00007 -0.00007 2.73579 R10 2.49458 -0.00001 -0.00001 -0.00001 -0.00003 2.49456 R11 2.56894 0.00001 0.00002 -0.00001 0.00001 2.56895 R12 2.49748 -0.00001 -0.00001 -0.00002 -0.00003 2.49745 R13 2.46230 0.00000 0.00001 -0.00003 -0.00002 2.46228 R14 2.60714 0.00001 0.00002 0.00003 0.00005 2.60719 R15 2.19186 0.00000 0.00000 0.00001 0.00001 2.19187 R16 2.04250 0.00000 0.00001 0.00001 0.00002 2.04252 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93582 -0.00001 -0.00002 -0.00002 -0.00003 2.93579 R19 2.06048 0.00000 -0.00001 -0.00003 -0.00004 2.06044 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95515 0.00001 0.00003 0.00004 0.00006 2.95522 R22 2.88415 -0.00001 -0.00002 0.00003 0.00001 2.88416 R23 2.90172 0.00000 -0.00001 0.00001 0.00000 2.90172 R24 2.84689 -0.00001 -0.00004 0.00000 -0.00004 2.84685 R25 2.06377 0.00000 -0.00001 0.00005 0.00004 2.06381 R26 2.06367 0.00000 0.00000 0.00002 0.00002 2.06369 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00001 0.00002 0.00003 2.58138 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78670 0.00001 0.00002 0.00003 0.00005 2.78675 R32 2.71251 0.00000 0.00001 -0.00002 -0.00001 2.71251 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64538 0.00001 0.00002 0.00002 0.00003 2.64542 R35 2.61840 0.00000 0.00001 0.00001 0.00002 2.61842 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64507 0.00000 0.00000 -0.00008 -0.00008 2.64499 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 0.00001 0.00002 0.00000 0.00002 2.64404 R40 2.61937 0.00000 0.00001 -0.00003 -0.00003 2.61934 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04764 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63597 0.00000 -0.00001 0.00003 0.00001 2.63598 R45 2.61784 0.00000 -0.00001 -0.00001 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61714 0.00000 0.00002 0.00000 0.00002 2.61716 R48 2.62748 -0.00001 -0.00001 -0.00003 -0.00005 2.62743 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61597 0.00000 0.00001 0.00001 0.00002 2.61600 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00001 0.00002 0.00004 0.00006 1.56340 A2 1.86039 0.00001 0.00002 -0.00018 -0.00016 1.86023 A3 1.91280 0.00000 -0.00001 0.00006 0.00006 1.91286 A4 2.11320 0.00000 0.00001 0.00005 0.00005 2.11325 A5 2.25532 0.00000 0.00000 -0.00010 -0.00010 2.25521 A6 1.78842 0.00000 0.00002 -0.00001 0.00000 1.78843 A7 1.78573 0.00000 0.00000 0.00005 0.00005 1.78578 A8 1.95761 0.00000 -0.00001 -0.00002 -0.00003 1.95759 A9 2.00888 0.00000 -0.00001 -0.00002 -0.00003 2.00885 A10 2.12276 0.00000 0.00002 0.00004 0.00006 2.12282 A11 2.15153 0.00000 -0.00001 -0.00002 -0.00003 2.15149 A12 1.92893 0.00000 0.00000 -0.00008 -0.00008 1.92885 A13 2.14440 0.00000 -0.00002 0.00002 0.00000 2.14440 A14 2.20983 0.00000 0.00002 0.00006 0.00008 2.20991 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90045 0.00000 -0.00001 -0.00004 -0.00005 1.90040 A17 1.86046 0.00000 -0.00001 0.00003 0.00002 1.86049 A18 1.93142 0.00000 0.00000 -0.00004 -0.00004 1.93138 A19 1.91789 0.00000 0.00000 -0.00003 -0.00003 1.91785 A20 1.89700 0.00000 0.00002 0.00006 0.00008 1.89708 A21 1.91346 0.00000 -0.00001 -0.00008 -0.00009 1.91338 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86971 0.00000 0.00001 0.00007 0.00009 1.86980 A24 1.91492 0.00000 0.00001 0.00005 0.00007 1.91499 A25 1.90815 0.00000 -0.00002 -0.00002 -0.00004 1.90811 A26 1.92755 0.00000 0.00002 -0.00004 -0.00002 1.92753 A27 1.94423 -0.00001 -0.00004 -0.00016 -0.00020 1.94403 A28 1.92659 0.00000 0.00001 0.00007 0.00008 1.92667 A29 1.88484 0.00001 0.00005 0.00001 0.00005 1.88489 A30 1.91480 0.00000 0.00003 0.00003 0.00005 1.91485 A31 1.90220 0.00000 -0.00003 0.00002 -0.00001 1.90219 A32 1.88999 0.00000 -0.00002 0.00005 0.00003 1.89002 A33 1.92292 0.00000 0.00003 -0.00011 -0.00008 1.92284 A34 1.92520 0.00000 0.00001 0.00005 0.00006 1.92526 A35 1.92879 0.00000 0.00000 0.00011 0.00010 1.92889 A36 1.89864 0.00000 -0.00001 -0.00002 -0.00003 1.89860 A37 1.89674 0.00000 0.00000 0.00000 -0.00001 1.89674 A38 1.89081 0.00000 -0.00002 -0.00002 -0.00004 1.89077 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98481 A40 2.14655 0.00000 -0.00001 0.00008 0.00006 2.14662 A41 2.15174 0.00000 0.00001 -0.00009 -0.00008 2.15166 A42 1.92595 0.00000 -0.00001 -0.00004 -0.00005 1.92590 A43 2.10963 0.00000 0.00003 0.00002 0.00004 2.10967 A44 2.24739 0.00000 -0.00002 0.00003 0.00001 2.24739 A45 1.99295 0.00000 0.00000 0.00002 0.00001 1.99296 A46 2.08176 0.00000 0.00000 -0.00007 -0.00007 2.08169 A47 2.20843 0.00000 0.00000 0.00005 0.00005 2.20848 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09044 0.00000 -0.00001 -0.00001 -0.00002 2.09042 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10629 0.00000 0.00000 -0.00002 -0.00002 2.10627 A52 2.10033 0.00000 -0.00001 0.00003 0.00002 2.10035 A53 2.07642 0.00000 0.00001 -0.00001 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00002 0.00002 2.08791 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 -0.00002 -0.00002 2.09608 A57 2.09183 0.00000 0.00001 0.00001 0.00002 2.09185 A58 2.09279 0.00000 -0.00001 -0.00001 -0.00003 2.09276 A59 2.09856 0.00000 0.00000 0.00001 0.00001 2.09857 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09580 0.00000 0.00001 0.00002 0.00003 2.09584 A62 2.09957 0.00000 0.00000 -0.00003 -0.00003 2.09954 A63 2.10636 0.00000 -0.00001 -0.00001 -0.00001 2.10634 A64 2.08531 0.00000 -0.00001 0.00004 0.00003 2.08534 A65 2.09150 0.00000 0.00001 -0.00003 -0.00002 2.09149 A66 2.09931 -0.00001 -0.00001 -0.00001 -0.00002 2.09929 A67 2.13972 0.00001 0.00001 0.00000 0.00001 2.13973 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09302 0.00000 0.00000 -0.00002 -0.00001 2.09301 A70 2.08888 0.00000 0.00001 0.00000 0.00001 2.08889 A71 2.10128 0.00000 -0.00001 0.00002 0.00000 2.10128 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A73 2.07606 0.00000 0.00000 -0.00003 -0.00003 2.07603 A74 2.13831 0.00000 0.00000 0.00002 0.00002 2.13832 A75 2.06196 0.00000 0.00000 0.00000 -0.00001 2.06195 A76 2.10265 0.00000 0.00001 0.00002 0.00003 2.10268 A77 2.11858 0.00000 -0.00001 -0.00001 -0.00002 2.11856 A78 2.08166 0.00000 0.00000 0.00001 0.00001 2.08166 A79 2.11824 0.00000 -0.00001 -0.00002 -0.00003 2.11821 A80 2.08329 0.00000 0.00001 0.00002 0.00003 2.08332 A81 2.08372 0.00000 0.00001 0.00001 0.00002 2.08373 A82 2.05174 0.00000 -0.00001 0.00000 -0.00002 2.05172 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14768 A84 3.14152 0.00000 0.00006 -0.00042 -0.00036 3.14116 A85 3.14175 0.00000 0.00009 -0.00016 -0.00006 3.14169 D1 0.00025 0.00000 0.00004 -0.00008 -0.00004 0.00021 D2 3.12765 0.00000 -0.00005 -0.00022 -0.00027 3.12738 D3 0.00814 0.00000 -0.00009 0.00008 0.00000 0.00813 D4 -3.11312 0.00000 -0.00004 0.00015 0.00011 -3.11301 D5 1.26612 0.00000 -0.00006 0.00001 -0.00005 1.26606 D6 -0.84718 0.00000 -0.00006 -0.00001 -0.00007 -0.84725 D7 -2.94828 0.00000 -0.00008 -0.00001 -0.00010 -2.94838 D8 0.00502 0.00000 0.00002 -0.00002 0.00000 0.00501 D9 3.08678 0.00000 -0.00002 0.00009 0.00008 3.08686 D10 -0.00597 0.00000 -0.00004 0.00003 -0.00001 -0.00598 D11 -3.13996 0.00000 0.00002 0.00003 0.00005 -3.13991 D12 -3.08141 0.00000 0.00000 -0.00010 -0.00011 -3.08152 D13 0.06778 0.00000 0.00005 -0.00010 -0.00005 0.06774 D14 -1.58170 0.00000 0.00011 0.00002 0.00012 -1.58158 D15 2.55989 0.00000 0.00012 0.00008 0.00019 2.56008 D16 0.51629 0.00000 0.00010 0.00002 0.00012 0.51640 D17 1.48712 0.00000 0.00007 0.00016 0.00023 1.48735 D18 -0.65448 0.00000 0.00008 0.00022 0.00030 -0.65418 D19 -2.69808 0.00000 0.00006 0.00016 0.00022 -2.69786 D20 -0.00263 0.00000 0.00001 0.00000 0.00002 -0.00261 D21 3.13202 0.00000 -0.00003 -0.00001 -0.00004 3.13198 D22 -0.00078 0.00000 -0.00003 0.00001 -0.00002 -0.00080 D23 -3.13530 0.00000 0.00001 0.00002 0.00003 -3.13527 D24 0.00401 0.00000 0.00004 -0.00002 0.00002 0.00402 D25 3.13764 0.00000 -0.00002 -0.00003 -0.00004 3.13760 D26 -0.00859 0.00000 0.00002 0.00006 0.00008 -0.00852 D27 -3.13594 0.00000 0.00011 0.00019 0.00030 -3.13564 D28 0.01527 0.00000 -0.00009 0.00001 -0.00008 0.01519 D29 -3.13617 0.00000 -0.00007 -0.00005 -0.00012 -3.13628 D30 0.95394 0.00000 -0.00017 0.00029 0.00012 0.95406 D31 3.07600 0.00000 -0.00019 0.00028 0.00009 3.07609 D32 -1.09088 0.00000 -0.00017 0.00025 0.00009 -1.09079 D33 3.07786 0.00000 -0.00018 0.00022 0.00004 3.07790 D34 -1.08327 0.00000 -0.00020 0.00021 0.00001 -1.08325 D35 1.03304 0.00000 -0.00018 0.00019 0.00001 1.03305 D36 -1.11023 0.00000 -0.00016 0.00025 0.00009 -1.11013 D37 1.01183 0.00000 -0.00018 0.00024 0.00007 1.01190 D38 3.12814 0.00000 -0.00016 0.00022 0.00006 3.12820 D39 -1.04273 0.00000 -0.00002 -0.00011 -0.00013 -1.04286 D40 1.08906 0.00000 0.00000 -0.00014 -0.00015 1.08892 D41 -3.13100 0.00000 0.00001 -0.00005 -0.00004 -3.13103 D42 3.12803 0.00000 0.00000 -0.00005 -0.00006 3.12797 D43 -1.02337 0.00000 0.00001 -0.00009 -0.00007 -1.02344 D44 1.03975 0.00000 0.00003 0.00001 0.00004 1.03979 D45 1.02343 0.00000 0.00000 -0.00004 -0.00004 1.02339 D46 -3.12796 0.00000 0.00002 -0.00008 -0.00006 -3.12802 D47 -1.06484 0.00000 0.00003 0.00002 0.00005 -1.06478 D48 -0.02861 0.00000 -0.00002 -0.00035 -0.00037 -0.02898 D49 -3.13844 0.00000 0.00002 -0.00002 0.00000 -3.13844 D50 2.04362 0.00000 -0.00004 -0.00040 -0.00044 2.04318 D51 -1.06621 0.00000 0.00000 -0.00008 -0.00008 -1.06629 D52 -2.13093 0.00000 -0.00003 -0.00037 -0.00040 -2.13133 D53 1.04243 0.00000 0.00001 -0.00005 -0.00003 1.04239 D54 1.00713 0.00000 0.00009 -0.00032 -0.00023 1.00690 D55 3.10353 0.00000 0.00011 -0.00040 -0.00029 3.10324 D56 -1.08922 0.00000 0.00008 -0.00032 -0.00024 -1.08946 D57 -1.13146 0.00000 0.00009 -0.00032 -0.00023 -1.13169 D58 0.96495 0.00000 0.00010 -0.00039 -0.00029 0.96466 D59 3.05538 0.00000 0.00008 -0.00031 -0.00024 3.05514 D60 3.08508 0.00000 0.00011 -0.00040 -0.00029 3.08479 D61 -1.10170 0.00000 0.00012 -0.00047 -0.00035 -1.10205 D62 0.98873 0.00000 0.00010 -0.00040 -0.00030 0.98843 D63 2.36945 0.00000 0.00023 0.00002 0.00026 2.36971 D64 -0.78769 0.00000 0.00013 -0.00012 0.00001 -0.78768 D65 -1.76471 0.00000 0.00021 -0.00012 0.00009 -1.76462 D66 1.36134 0.00000 0.00011 -0.00027 -0.00016 1.36118 D67 0.30948 0.00000 0.00018 -0.00005 0.00013 0.30962 D68 -2.84765 0.00000 0.00008 -0.00020 -0.00012 -2.84777 D69 -0.01478 0.00001 0.00012 -0.00007 0.00005 -0.01473 D70 3.13750 0.00000 0.00010 -0.00001 0.00009 3.13759 D71 3.10443 0.00000 0.00007 -0.00015 -0.00008 3.10435 D72 -0.02648 0.00000 0.00005 -0.00008 -0.00003 -0.02651 D73 2.83188 0.00000 0.00003 0.00021 0.00025 2.83212 D74 -0.30741 0.00000 -0.00002 0.00018 0.00016 -0.30725 D75 -0.32089 0.00000 0.00005 0.00015 0.00020 -0.32069 D76 2.82300 0.00000 0.00000 0.00011 0.00011 2.82311 D77 3.13272 0.00000 -0.00004 0.00016 0.00012 3.13285 D78 -0.02737 0.00000 -0.00001 0.00022 0.00021 -0.02716 D79 -0.01116 0.00000 0.00001 0.00020 0.00021 -0.01095 D80 3.11193 0.00000 0.00004 0.00026 0.00030 3.11223 D81 -3.13636 0.00000 0.00002 -0.00018 -0.00016 -3.13652 D82 -0.00134 0.00000 0.00003 -0.00014 -0.00011 -0.00145 D83 0.00749 0.00000 -0.00003 -0.00022 -0.00025 0.00724 D84 -3.14068 0.00000 -0.00002 -0.00018 -0.00020 -3.14087 D85 0.00727 0.00000 0.00002 -0.00004 -0.00002 0.00725 D86 3.13923 0.00000 0.00000 -0.00004 -0.00004 3.13919 D87 -3.11607 0.00000 -0.00002 -0.00009 -0.00011 -3.11618 D88 0.01589 0.00000 -0.00003 -0.00009 -0.00012 0.01576 D89 3.13792 0.00000 -0.00003 -0.00005 -0.00008 3.13785 D90 0.00036 0.00000 -0.00003 -0.00011 -0.00013 0.00023 D91 0.00595 0.00000 -0.00001 -0.00005 -0.00006 0.00589 D92 -3.13161 0.00000 -0.00001 -0.00011 -0.00012 -3.13173 D93 -3.14153 0.00000 0.00001 0.00003 0.00004 -3.14149 D94 0.00325 0.00000 0.00003 0.00002 0.00005 0.00330 D95 -0.00397 0.00000 0.00001 0.00009 0.00010 -0.00387 D96 3.14081 0.00000 0.00003 0.00008 0.00011 3.14092 D97 -0.00002 0.00000 0.00002 0.00008 0.00010 0.00008 D98 -3.13501 0.00000 0.00001 0.00003 0.00004 -3.13497 D99 3.13838 0.00000 0.00000 0.00009 0.00009 3.13847 D100 0.00339 0.00000 -0.00001 0.00005 0.00003 0.00342 D101 -3.10975 0.00000 0.00004 0.00023 0.00027 -3.10947 D102 0.02728 0.00000 0.00004 0.00013 0.00018 0.02746 D103 0.00179 0.00000 0.00001 -0.00008 -0.00007 0.00172 D104 3.13882 0.00000 0.00001 -0.00017 -0.00017 3.13865 D105 -0.02203 0.00000 -0.00002 0.00006 0.00004 -0.02199 D106 3.10887 0.00000 -0.00006 -0.00030 -0.00036 3.10850 D107 -3.13281 0.00000 0.00002 0.00038 0.00039 -3.13241 D108 -0.00191 0.00000 -0.00003 0.00001 -0.00001 -0.00192 D109 3.13910 0.00000 0.00002 -0.00001 0.00001 3.13910 D110 -0.00049 0.00000 0.00001 0.00008 0.00009 -0.00040 D111 0.00210 0.00000 0.00002 0.00009 0.00010 0.00221 D112 -3.13749 0.00000 0.00001 0.00018 0.00019 -3.13730 D113 -3.14038 0.00000 -0.00002 0.00008 0.00006 -3.14032 D114 0.00071 0.00000 -0.00002 -0.00002 -0.00004 0.00066 D115 -0.00079 0.00000 -0.00002 -0.00002 -0.00003 -0.00082 D116 3.14029 0.00000 -0.00002 -0.00011 -0.00013 3.14016 D117 0.00070 0.00000 0.00000 -0.00005 -0.00005 0.00065 D118 3.14116 0.00000 -0.00001 -0.00016 -0.00016 3.14100 D119 -3.14038 0.00000 0.00000 0.00005 0.00005 -3.14032 D120 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D121 3.13175 0.00000 -0.00002 -0.00031 -0.00033 3.13142 D122 0.00067 0.00000 0.00002 0.00005 0.00007 0.00074 D123 -0.00874 0.00000 -0.00001 -0.00020 -0.00021 -0.00895 D124 -3.13982 0.00000 0.00003 0.00016 0.00019 -3.13963 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002241 0.000006 NO RMS Displacement 0.000442 0.000004 NO Predicted change in Energy=-7.130288D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.928633 6.678316 2 9 0 -2.006084 10.812685 2.835664 3 9 0 2.413271 9.468281 0.001115 4 8 0 1.072865 8.393292 4.472635 5 7 0 1.117212 11.170727 5.083515 6 7 0 2.153216 10.907836 5.911998 7 7 0 2.697561 12.553458 4.459892 8 7 0 -0.511713 7.358253 6.486674 9 7 0 3.790049 4.280705 11.977665 10 6 0 3.071708 11.761564 5.499586 11 6 0 1.461813 12.147182 4.226504 12 6 0 -0.104532 10.396542 5.145685 13 6 0 -0.064366 9.169135 4.194170 14 6 0 -1.365386 8.320042 4.372962 15 6 0 -1.374315 7.104868 3.434292 16 6 0 -1.499722 7.859915 5.801159 17 6 0 -2.209402 7.235944 8.041268 18 6 0 -0.891197 7.007005 7.765774 19 6 0 2.998032 4.742929 11.267456 20 6 0 0.109440 6.428302 8.681484 21 6 0 -0.108455 6.397363 10.064347 22 6 0 0.832914 5.842254 10.916159 23 6 0 2.017475 5.314975 10.389029 24 6 0 2.250996 5.347901 9.009880 25 6 0 1.300166 5.901792 8.167032 26 6 0 0.062949 9.652011 2.751945 27 6 0 1.188614 9.324791 1.998044 28 6 0 1.314238 9.798789 0.702443 29 6 0 0.354246 10.599443 0.106268 30 6 0 -0.774385 10.932075 0.847008 31 6 0 -0.898481 10.457462 2.141496 32 1 0 4.043499 11.819338 5.969199 33 1 0 0.790749 12.526705 3.469491 34 1 0 0.903139 7.945658 5.321246 35 1 0 -2.219759 8.957928 4.136582 36 1 0 -2.757952 7.022271 8.946458 37 1 0 -1.011604 6.824234 10.486269 38 1 0 0.658453 5.823804 11.985727 39 1 0 3.169554 4.939380 8.604428 40 1 0 1.474760 5.923500 7.097848 41 1 0 1.961724 8.704670 2.431274 42 1 0 0.486997 10.952866 -0.908958 43 1 0 -1.557397 11.555543 0.432400 44 1 0 -0.946198 11.045228 4.901474 45 1 0 -0.209135 10.062115 6.178151 46 1 0 -0.495233 6.482750 3.615316 47 1 0 -2.270978 6.503679 3.600902 48 1 0 -1.365793 7.427185 2.390687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904851 0.000000 3 F 8.728253 5.419666 0.000000 4 O 4.648819 4.244179 4.790280 0.000000 5 N 5.472451 3.864712 5.514425 2.844167 0.000000 6 N 5.995463 5.174230 6.089211 3.092225 1.352332 7 N 7.661067 5.271877 5.429533 4.466182 2.190515 8 N 2.553123 5.243673 7.420931 2.763792 4.376895 9 N 9.348749 12.642709 13.124184 8.978971 10.106719 10 C 7.270519 5.812127 5.993819 4.049106 2.083809 11 C 6.606978 3.967572 5.092710 3.782004 1.344129 12 C 4.096620 3.020807 5.802379 2.419146 1.447717 13 C 4.035621 2.883931 4.879537 1.404553 2.488661 14 C 2.848985 2.997840 5.891498 2.441387 3.846372 15 C 3.717816 3.808594 5.631894 2.954130 5.045676 16 C 1.733135 4.215378 7.179057 2.944091 4.280752 17 C 1.717950 6.319234 9.539208 4.984764 5.941143 18 C 2.539525 6.327096 8.790183 4.077266 5.344605 19 C 8.191482 11.531618 12.231162 7.949906 9.115657 20 C 3.986013 7.607356 9.481451 4.743815 6.037515 21 C 4.704266 8.680433 10.819347 6.053635 7.006851 22 C 6.078592 9.902499 11.609642 6.934290 7.905264 23 C 6.760520 10.171880 11.194434 6.735877 7.952911 24 C 6.292456 9.279414 9.907659 5.590080 7.113868 25 C 4.975432 7.966909 8.980036 4.461817 6.107637 26 C 5.265428 2.373830 3.622822 2.359042 2.975599 27 C 6.429572 3.622365 2.346934 2.646637 3.596208 28 C 7.600009 4.074697 1.344979 4.030885 4.595087 29 C 7.844013 3.614724 2.351631 4.944560 5.067688 30 C 6.924355 2.342240 3.608238 4.796136 4.645760 31 C 5.600390 1.354562 4.065391 3.685270 3.636927 32 H 8.071653 6.886932 6.618394 4.775161 3.125426 33 H 6.764240 3.340939 4.900629 4.262744 2.133150 34 H 4.125673 4.781374 5.736085 0.974333 3.240897 35 H 2.849145 2.275559 6.231173 3.357547 4.114431 36 H 2.453807 7.230100 10.618082 6.047309 6.866507 37 H 4.432359 8.684957 11.342804 6.555208 7.253524 38 H 6.777272 10.756966 12.648814 7.951135 8.743030 39 H 7.114885 9.724277 9.751917 5.779042 7.445712 40 H 4.914947 7.361155 7.988109 3.626725 5.631942 41 H 6.571763 4.511181 2.587019 2.248151 3.718739 42 H 8.878204 4.500811 2.596682 5.988005 6.029458 43 H 7.363875 2.555159 4.506537 5.765554 5.379078 44 H 4.130301 2.333453 6.147057 3.360548 2.075223 45 H 3.542789 3.868410 6.736870 2.708741 2.046080 46 H 4.208441 4.651759 5.516814 2.616123 5.170370 47 H 3.467300 4.384437 6.609804 3.938507 5.954772 48 H 4.613323 3.474131 4.915023 3.348869 5.237437 6 7 8 9 10 6 N 0.000000 7 N 2.261194 0.000000 8 N 4.475671 6.434084 0.000000 9 N 9.131834 11.231602 7.624135 0.000000 10 C 1.320062 1.359428 5.762325 9.921934 0.000000 11 C 2.203386 1.321591 5.651284 11.286392 2.088349 12 C 2.438459 3.601989 3.345929 9.962287 3.475202 13 C 3.300255 4.376356 2.955501 9.966747 4.273144 14 C 4.630968 5.868297 2.474181 10.036247 5.727229 15 C 5.748484 6.878893 3.182031 10.374766 6.761463 16 C 4.758788 6.437821 1.302981 8.884911 6.017623 17 C 6.086790 8.073444 2.305183 7.760288 7.404830 18 C 5.284072 7.387231 1.379667 6.861983 6.591362 19 C 8.209794 10.365210 6.481829 1.159887 9.084877 20 C 5.649186 7.876404 2.463297 5.387380 6.880639 21 C 6.534640 8.785280 3.726349 4.831083 7.728204 22 C 7.241888 9.497397 4.870997 3.508543 8.330048 23 C 7.165356 9.381515 5.079385 2.595284 8.159447 24 C 6.365478 8.533573 4.247428 3.509322 7.357364 25 C 5.556379 7.742110 2.868412 4.832014 6.677616 26 C 3.991523 4.275122 4.420380 11.307347 4.588287 27 C 4.330765 4.331502 5.187116 11.480553 4.663122 28 C 5.391970 4.860063 6.538168 12.794902 5.473004 29 C 6.085877 5.316328 7.208659 13.880247 6.150041 30 C 5.850262 5.266519 6.681843 13.746501 6.093190 31 C 4.871589 4.764418 5.351192 12.525368 5.360956 32 H 2.099352 2.151392 6.396797 9.643489 1.080857 33 H 3.231547 2.148847 6.124760 12.222166 3.147937 34 H 3.268972 5.019333 1.924856 8.128594 4.392680 35 H 5.106580 6.100198 3.316521 10.930543 6.141481 36 H 6.958817 8.971395 3.347987 7.718854 8.266000 37 H 6.900423 9.104896 4.065935 5.634685 8.118970 38 H 8.060513 10.299728 5.827813 3.491148 9.118707 39 H 6.626054 8.681828 4.887490 3.492506 7.496120 40 H 5.168186 7.239503 2.525495 5.645525 6.260006 41 H 4.123840 4.412473 4.937307 10.679318 4.471153 42 H 7.021664 6.022711 8.283359 14.882639 6.957310 43 H 6.649373 5.943163 7.440761 14.656452 6.866398 44 H 3.262883 3.968216 4.036758 10.874893 4.124858 45 H 2.523248 4.196199 2.738176 9.113316 3.756662 46 H 5.645390 6.910915 3.001912 9.650986 6.643751 47 H 6.656670 7.875536 3.486114 10.575813 7.732700 48 H 6.074372 6.860841 4.184652 11.331072 6.938553 11 12 13 14 15 11 C 0.000000 12 C 2.522513 0.000000 13 C 3.346496 1.553551 0.000000 14 C 4.760410 2.549256 1.563834 0.000000 15 C 5.839191 3.921266 2.560191 1.535522 0.000000 16 C 5.443426 2.968278 2.521254 1.506489 2.487545 17 C 7.221531 4.775380 4.810257 3.917154 4.683885 18 C 6.669671 4.355762 4.256150 3.668800 4.359440 19 C 10.332373 8.891868 8.888248 8.908939 9.276563 20 C 7.374371 5.319265 5.261023 4.931243 5.494751 21 C 8.343055 6.339296 6.491814 6.137462 6.786796 22 C 9.214072 7.410716 7.553700 7.333852 7.902176 23 C 9.217621 7.603807 7.587153 7.527764 7.942060 24 C 8.350672 6.780065 6.569155 6.588843 6.878735 25 C 7.386392 5.595041 5.321759 5.229538 5.567681 26 C 3.218234 2.512443 1.526234 2.538105 3.003208 27 C 3.606461 3.567705 2.533210 3.629417 3.682318 28 C 4.237421 4.702406 3.806465 4.779099 4.684926 29 C 4.538562 5.064323 4.351087 5.133953 5.125985 30 C 4.230610 4.383392 3.849101 4.427680 4.658483 31 C 3.573990 3.107929 2.563007 3.125061 3.624586 32 H 3.132023 4.461915 5.200852 6.636948 7.616081 33 H 1.080479 2.854602 3.539725 4.812607 5.838240 34 H 4.377600 2.655758 1.924386 2.487089 3.074787 35 H 4.871694 2.749925 2.166482 1.092120 2.154487 36 H 8.145496 5.733429 5.869299 4.953818 5.683771 37 H 8.581155 6.488913 6.781322 6.303580 7.066873 38 H 10.041715 8.263065 8.510115 8.263251 8.882584 39 H 8.604360 7.243145 6.913714 7.063983 7.215704 40 H 6.854123 5.129640 4.618918 4.608128 4.788997 41 H 3.914544 3.807870 2.725540 3.871402 3.833349 42 H 5.361868 6.108855 5.433932 6.185610 6.093882 43 H 4.884761 5.066474 4.698403 5.102290 5.371534 44 H 2.732839 1.090338 2.190350 2.807433 4.226386 45 H 3.308852 1.090307 2.180494 2.762325 4.199014 46 H 6.024067 4.220479 2.781616 2.169525 1.092056 47 H 6.795162 4.715318 3.510806 2.171485 1.092333 48 H 5.800341 4.242390 2.825005 2.174077 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226538 1.366006 0.000000 19 C 7.734714 6.613681 5.702098 0.000000 20 C 3.596553 2.537556 1.474686 4.227493 0.000000 21 C 4.716933 3.034806 2.503555 3.719527 1.400267 22 C 5.972887 4.411696 3.775465 2.453499 2.420876 23 C 6.316324 5.202749 4.266709 1.435396 2.792097 24 C 5.538411 4.939440 3.764812 2.453712 2.421027 25 C 4.155837 3.756706 2.486881 3.719992 1.399893 26 C 3.866685 6.243227 5.748472 10.258057 6.749362 27 C 4.882284 7.240880 6.554727 10.497116 7.363602 28 C 6.137957 8.534786 7.908771 11.832852 8.745103 29 C 6.585894 8.991642 8.551302 12.878683 9.539008 30 C 5.874342 8.214501 7.955447 12.693400 9.079875 31 C 4.527900 6.848649 6.598349 11.450845 7.747353 32 H 6.814145 8.024945 7.123023 8.901691 7.203928 33 H 5.697531 7.608824 7.194031 11.236883 8.051060 34 H 2.451818 4.194058 3.174339 7.071313 3.771409 35 H 2.120118 4.267541 4.329227 9.789837 5.699150 36 H 3.489655 1.079784 2.208850 6.611639 2.940229 37 H 4.822981 2.753589 2.729285 4.584677 2.161192 38 H 6.859471 5.077153 4.648589 2.675412 3.403653 39 H 6.179804 5.875757 4.633370 2.675768 3.403986 40 H 3.778710 4.023133 2.686608 4.593445 2.151006 41 H 4.904218 7.143352 6.283162 9.738965 6.904921 42 H 7.651083 10.059454 9.629134 13.897254 10.610882 43 H 6.518018 8.773763 8.655137 13.585363 9.854660 44 H 3.355896 5.095551 4.951210 9.787832 6.059609 45 H 2.580198 3.931859 3.509908 8.029986 4.424111 46 H 2.771912 4.805697 4.202134 8.589827 5.102417 47 H 2.697285 4.500762 4.416253 9.467775 5.611095 48 H 3.440423 5.716407 5.412333 10.249157 6.538211 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407605 1.399669 0.000000 24 C 2.789316 2.426776 1.399167 0.000000 25 C 2.414458 2.789188 2.407521 1.386097 0.000000 26 C 8.005831 9.042206 8.997505 7.904091 6.702090 27 C 8.678564 9.580572 9.336715 8.130815 7.055904 28 C 10.061760 10.963843 10.697153 9.471084 8.420623 29 C 10.818267 11.820055 11.680201 10.509551 9.377559 30 C 10.293999 11.396381 11.419127 10.342553 9.120870 31 C 8.937568 10.064422 10.147402 9.121486 7.867354 32 H 7.962837 8.396773 8.120739 7.371452 6.882855 33 H 9.048178 10.006824 10.069455 9.184958 8.137314 34 H 5.090928 5.977649 5.817616 4.708618 3.526119 35 H 6.793562 8.061569 8.385603 7.534519 6.162334 36 H 2.942791 4.262215 5.272625 5.281770 4.281506 37 H 1.084396 2.133387 3.385652 3.873480 3.402064 38 H 2.146816 1.083860 2.157613 3.408569 3.873023 39 H 3.873296 3.408690 2.157118 1.083987 2.147595 40 H 3.395768 3.872734 3.390681 2.142364 1.083564 41 H 8.238514 9.025570 8.649798 7.391186 6.418155 42 H 11.896243 12.886870 12.718989 11.528689 10.418647 43 H 11.021826 12.176390 12.282461 11.252192 9.997755 44 H 6.997122 8.149394 8.469500 7.717551 6.493455 45 H 5.342571 6.429760 6.724925 6.024512 4.852002 46 H 6.461184 7.448256 7.318510 6.158813 4.927382 47 H 6.816446 7.973996 8.116805 7.144306 5.827940 48 H 7.843883 8.945949 8.937640 7.824212 6.542196 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405770 1.385294 0.000000 29 C 2.825259 2.428935 1.384939 0.000000 30 C 2.443047 2.785967 2.380669 1.390377 0.000000 31 C 1.394900 2.378967 2.720450 2.394083 1.384325 32 H 5.558130 5.490283 6.266595 7.033682 7.087742 33 H 3.050972 3.546224 3.920730 3.900787 3.445272 34 H 3.196696 3.609318 4.993640 5.877062 5.634854 35 H 2.758573 4.040413 4.998950 5.056037 4.099715 36 H 7.296917 8.316095 9.604977 10.031495 9.209897 37 H 8.304863 9.118317 10.487172 11.129338 10.480743 38 H 10.013616 10.596782 11.980946 12.807061 12.337686 39 H 8.130894 8.173142 9.460308 10.591553 10.566201 40 H 5.897616 6.136665 7.479628 8.485410 8.319704 41 H 2.146074 1.081636 2.145971 3.402910 3.867496 42 H 3.908229 3.404932 2.147751 1.083151 2.162160 43 H 3.410168 3.868859 3.377188 2.162144 1.083383 44 H 2.753163 3.993398 4.929001 4.988374 4.059681 45 H 3.461373 4.468852 5.689762 6.121591 5.431153 46 H 3.331845 3.678057 4.770234 5.475600 5.247661 47 H 4.009979 4.743058 5.666797 5.989954 5.425349 48 H 2.668644 3.206255 3.956923 4.270869 3.875173 31 32 33 34 35 31 C 0.000000 32 H 6.397592 0.000000 33 H 2.983091 4.162847 0.000000 34 H 4.434614 5.028628 4.942431 0.000000 35 H 2.823960 7.125627 4.716391 3.490073 0.000000 36 H 7.846380 8.839437 8.537520 5.234347 5.212612 37 H 9.102108 8.420751 9.219643 5.621503 6.806674 38 H 10.991074 9.143498 10.838480 6.998388 8.928376 39 H 9.421657 7.419032 9.465400 4.995360 8.071869 40 H 7.124219 6.529408 7.565392 2.751761 5.623728 41 H 3.367049 5.152850 4.130015 3.169960 4.522943 42 H 3.386775 7.791568 4.662622 6.930507 6.063315 43 H 2.135641 7.880086 3.959906 6.556395 4.572450 44 H 2.822273 5.161043 2.694872 3.633675 2.561999 45 H 4.114132 4.606125 3.796158 2.539848 3.070805 46 H 4.258297 7.390537 6.180971 2.646837 3.061407 47 H 4.432382 8.587064 6.757831 3.887660 2.512551 48 H 3.076208 7.833084 5.640886 3.742331 2.473981 36 37 38 39 40 36 H 0.000000 37 H 2.336657 0.000000 38 H 4.727081 2.457300 0.000000 39 H 6.292117 4.957427 4.303605 0.000000 40 H 4.747684 4.298224 4.956577 2.471963 0.000000 41 H 8.219090 8.789748 10.064069 7.331036 5.454260 42 H 11.095427 12.212396 13.878385 11.569902 9.506794 43 H 9.720138 11.124902 13.085953 11.528214 9.238077 44 H 5.985694 7.000786 8.945659 8.242128 6.075952 45 H 4.837421 5.448643 7.241817 6.598846 4.561741 46 H 5.816533 6.898786 8.475198 6.379960 4.040008 47 H 5.392686 7.006929 8.907810 7.555242 5.157111 48 H 6.714179 8.125727 9.936458 8.085117 5.699752 41 42 43 44 45 41 H 0.000000 42 H 4.287931 0.000000 43 H 4.950473 2.518334 0.000000 44 H 4.476172 5.985290 4.539449 0.000000 45 H 4.538103 7.176709 6.087840 1.771914 0.000000 46 H 3.517886 6.435509 6.082136 4.761699 4.411557 47 H 4.912042 6.909452 6.005825 4.906342 4.853440 48 H 3.564545 5.172129 4.573286 4.423838 4.756637 46 47 48 46 H 0.000000 47 H 1.775926 0.000000 48 H 1.774697 1.771113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318822 0.0729687 0.0655478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4693238494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4268660791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000357 -0.000071 0.000152 Rot= 1.000000 0.000005 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2357 1318. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775721 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030964 0.000004346 -0.000004995 2 9 0.000002600 -0.000012230 -0.000008689 3 9 0.000011244 -0.000005945 -0.000006673 4 8 0.000001938 -0.000001025 -0.000011030 5 7 -0.000028132 0.000013323 -0.000026560 6 7 0.000015353 -0.000005435 0.000011833 7 7 0.000015013 0.000020296 -0.000012864 8 7 0.000003207 -0.000005946 0.000032885 9 7 -0.000005150 -0.000003304 -0.000026431 10 6 0.000016232 0.000004246 -0.000002724 11 6 0.000013646 -0.000018948 0.000025156 12 6 -0.000017617 -0.000016614 -0.000003304 13 6 -0.000017357 0.000020720 -0.000006827 14 6 -0.000012133 0.000023430 -0.000023050 15 6 0.000002239 -0.000018004 0.000012820 16 6 0.000008037 0.000007387 -0.000027878 17 6 0.000021413 -0.000000603 -0.000002724 18 6 0.000013602 -0.000014727 0.000001598 19 6 0.000002607 0.000001762 0.000043347 20 6 -0.000017648 -0.000002188 -0.000005568 21 6 0.000000615 -0.000000087 0.000000658 22 6 -0.000024242 0.000009567 0.000017239 23 6 0.000031031 -0.000021922 -0.000030779 24 6 0.000006396 -0.000006728 -0.000002741 25 6 -0.000003113 0.000009963 -0.000001977 26 6 0.000001679 0.000017183 0.000013609 27 6 -0.000008316 -0.000003728 0.000001896 28 6 -0.000004314 0.000003983 -0.000002132 29 6 0.000005148 -0.000005816 0.000004743 30 6 -0.000013858 0.000002409 0.000009233 31 6 0.000011481 0.000017654 0.000014142 32 1 -0.000002714 -0.000004526 -0.000002633 33 1 0.000005591 -0.000001716 0.000002172 34 1 0.000018357 -0.000022214 0.000008034 35 1 0.000012024 -0.000009749 0.000008632 36 1 0.000002632 0.000006804 0.000002713 37 1 0.000008338 0.000004003 -0.000002644 38 1 -0.000001546 -0.000000173 -0.000001578 39 1 -0.000004279 -0.000002764 0.000002585 40 1 -0.000002956 0.000004210 -0.000003839 41 1 -0.000002565 -0.000004483 -0.000002155 42 1 0.000001227 0.000000232 -0.000007021 43 1 -0.000002333 -0.000000581 0.000003346 44 1 -0.000010508 0.000006381 0.000004695 45 1 -0.000004099 0.000000104 0.000001786 46 1 -0.000010159 0.000001399 -0.000005344 47 1 -0.000007035 0.000001584 0.000002200 48 1 -0.000000615 0.000008468 0.000006843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043347 RMS 0.000012413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047898 RMS 0.000008539 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 4.97D-08 DEPred=-7.13D-09 R=-6.97D+00 Trust test=-6.97D+00 RLast= 1.92D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00159 0.00220 0.00264 0.00286 Eigenvalues --- 0.00358 0.00565 0.00675 0.00740 0.01055 Eigenvalues --- 0.01168 0.01258 0.01364 0.01675 0.01749 Eigenvalues --- 0.01808 0.01900 0.01951 0.01988 0.02063 Eigenvalues --- 0.02098 0.02134 0.02183 0.02211 0.02226 Eigenvalues --- 0.02259 0.02285 0.02357 0.02417 0.02702 Eigenvalues --- 0.02870 0.02962 0.03225 0.03779 0.04021 Eigenvalues --- 0.04367 0.04475 0.04628 0.04932 0.05032 Eigenvalues --- 0.05221 0.05395 0.05511 0.05747 0.06232 Eigenvalues --- 0.06801 0.07675 0.07798 0.08267 0.09613 Eigenvalues --- 0.10006 0.11700 0.12204 0.12930 0.13283 Eigenvalues --- 0.13729 0.14290 0.14587 0.15219 0.15401 Eigenvalues --- 0.15480 0.15614 0.15689 0.16002 0.16208 Eigenvalues --- 0.16500 0.17095 0.18109 0.18747 0.19037 Eigenvalues --- 0.19871 0.20280 0.20710 0.21578 0.21880 Eigenvalues --- 0.22030 0.22290 0.22509 0.23013 0.23465 Eigenvalues --- 0.24007 0.24365 0.24651 0.25114 0.25880 Eigenvalues --- 0.26046 0.27234 0.28241 0.28560 0.28986 Eigenvalues --- 0.29552 0.29990 0.30897 0.32543 0.32901 Eigenvalues --- 0.33216 0.33800 0.34116 0.34579 0.34628 Eigenvalues --- 0.34887 0.35114 0.35203 0.35450 0.35505 Eigenvalues --- 0.35555 0.35635 0.35717 0.35817 0.36371 Eigenvalues --- 0.36434 0.36885 0.37625 0.38503 0.39083 Eigenvalues --- 0.39503 0.40289 0.41251 0.41872 0.42703 Eigenvalues --- 0.44340 0.44656 0.45408 0.46334 0.47053 Eigenvalues --- 0.47295 0.47912 0.48208 0.48968 0.49793 Eigenvalues --- 0.51495 0.51656 0.52184 0.53772 0.58255 Eigenvalues --- 0.60213 0.62343 1.24203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-3.91590457D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01625 0.06371 0.09727 0.21817 0.60461 Iteration 1 RMS(Cart)= 0.00045360 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 3.27515 0.00001 0.00008 0.00001 0.00009 3.27524 R2 3.24646 0.00001 0.00004 0.00000 0.00003 3.24649 R3 2.55975 -0.00001 -0.00002 0.00000 -0.00003 2.55972 R4 2.54164 0.00001 0.00003 0.00001 0.00003 2.54168 R5 2.65422 0.00003 0.00004 0.00001 0.00005 2.65427 R6 1.84122 0.00001 0.00002 0.00000 0.00001 1.84124 R7 2.55554 0.00002 0.00007 0.00001 0.00008 2.55562 R8 2.54004 0.00000 -0.00003 0.00000 -0.00003 2.54000 R9 2.73579 0.00003 0.00006 0.00000 0.00006 2.73585 R10 2.49456 0.00001 0.00001 0.00000 0.00001 2.49456 R11 2.56895 0.00000 0.00001 0.00001 0.00002 2.56896 R12 2.49745 0.00001 0.00002 0.00000 0.00002 2.49746 R13 2.46228 0.00003 0.00002 0.00000 0.00003 2.46230 R14 2.60719 -0.00001 -0.00003 0.00000 -0.00002 2.60717 R15 2.19187 -0.00002 -0.00001 -0.00001 -0.00001 2.19186 R16 2.04252 -0.00001 -0.00001 0.00000 -0.00001 2.04251 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93579 0.00000 0.00001 -0.00002 -0.00001 2.93578 R19 2.06044 0.00001 0.00002 0.00000 0.00003 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95522 0.00000 -0.00003 0.00000 -0.00003 2.95519 R22 2.88416 -0.00002 -0.00003 -0.00001 -0.00004 2.88412 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00000 2.84685 R25 2.06381 -0.00002 -0.00005 0.00000 -0.00005 2.06376 R26 2.06369 -0.00001 -0.00002 0.00000 -0.00003 2.06366 R27 2.06421 0.00000 0.00001 0.00000 0.00001 2.06422 R28 2.06411 0.00000 -0.00001 0.00000 0.00000 2.06410 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00002 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00004 0.00000 -0.00004 2.78672 R32 2.71251 0.00001 0.00002 0.00000 0.00002 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00001 2.64613 R34 2.64542 0.00000 -0.00002 0.00001 -0.00001 2.64541 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 -0.00001 -0.00001 0.00000 -0.00001 2.04920 R37 2.64499 0.00003 0.00007 0.00001 0.00008 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 -0.00001 0.00001 0.00000 2.64404 R40 2.61934 0.00001 0.00003 0.00000 0.00003 2.61937 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 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63598 -0.00001 -0.00002 0.00000 -0.00002 2.63595 R45 2.61783 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 -0.00001 0.00000 0.00000 2.61715 R48 2.62743 0.00002 0.00003 0.00000 0.00003 2.62746 R49 2.04686 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61600 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56340 -0.00001 -0.00004 0.00000 -0.00004 1.56336 A2 1.86023 0.00005 0.00019 -0.00001 0.00018 1.86041 A3 1.91286 -0.00002 -0.00006 0.00000 -0.00006 1.91279 A4 2.11325 0.00000 -0.00005 0.00001 -0.00004 2.11321 A5 2.25521 0.00002 0.00010 0.00000 0.00010 2.25531 A6 1.78843 0.00001 0.00001 0.00000 0.00001 1.78844 A7 1.78578 -0.00001 -0.00005 0.00000 -0.00005 1.78573 A8 1.95759 0.00001 0.00002 0.00000 0.00002 1.95761 A9 2.00885 0.00000 0.00002 0.00000 0.00002 2.00886 A10 2.12282 0.00000 -0.00004 0.00001 -0.00003 2.12279 A11 2.15149 0.00000 0.00002 0.00000 0.00001 2.15151 A12 1.92885 0.00002 0.00008 0.00000 0.00008 1.92893 A13 2.14440 -0.00001 -0.00003 0.00000 -0.00002 2.14437 A14 2.20991 -0.00001 -0.00005 0.00000 -0.00006 2.20986 A15 1.95452 0.00000 -0.00003 0.00000 -0.00004 1.95448 A16 1.90040 0.00000 0.00005 -0.00001 0.00004 1.90044 A17 1.86049 0.00000 -0.00003 0.00000 -0.00002 1.86046 A18 1.93138 0.00000 0.00004 0.00000 0.00004 1.93142 A19 1.91785 0.00000 0.00003 0.00000 0.00003 1.91788 A20 1.89708 0.00000 -0.00005 0.00000 -0.00005 1.89702 A21 1.91338 0.00001 0.00008 0.00000 0.00007 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86980 -0.00002 -0.00008 0.00000 -0.00008 1.86972 A24 1.91499 -0.00002 -0.00005 0.00001 -0.00004 1.91495 A25 1.90811 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92753 0.00001 0.00004 0.00000 0.00004 1.92757 A27 1.94403 0.00002 0.00016 0.00001 0.00016 1.94419 A28 1.92667 -0.00001 -0.00008 0.00001 -0.00007 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 -0.00001 -0.00002 -0.00001 -0.00003 1.91482 A31 1.90219 0.00000 -0.00002 0.00000 -0.00003 1.90217 A32 1.89002 0.00000 -0.00005 0.00000 -0.00005 1.88997 A33 1.92284 0.00001 0.00011 0.00000 0.00011 1.92294 A34 1.92526 0.00000 -0.00005 0.00000 -0.00004 1.92521 A35 1.92889 -0.00001 -0.00010 0.00000 -0.00010 1.92880 A36 1.89860 0.00000 0.00002 0.00000 0.00002 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89077 0.00001 0.00002 0.00000 0.00001 1.89078 A39 1.98481 0.00000 -0.00001 0.00000 -0.00001 1.98480 A40 2.14662 -0.00001 -0.00007 -0.00001 -0.00008 2.14654 A41 2.15166 0.00002 0.00008 0.00001 0.00009 2.15175 A42 1.92590 0.00002 0.00004 0.00001 0.00005 1.92595 A43 2.10967 -0.00001 -0.00002 0.00000 -0.00001 2.10966 A44 2.24739 -0.00001 -0.00002 -0.00001 -0.00003 2.24736 A45 1.99296 -0.00001 -0.00001 0.00000 -0.00002 1.99295 A46 2.08169 0.00001 0.00006 0.00000 0.00007 2.08176 A47 2.20848 -0.00001 -0.00005 0.00000 -0.00005 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10627 0.00001 0.00002 0.00000 0.00002 2.10629 A52 2.10035 0.00000 -0.00003 0.00000 -0.00002 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08791 0.00000 -0.00002 0.00000 -0.00001 2.08790 A55 2.09915 0.00000 0.00000 0.00000 -0.00001 2.09914 A56 2.09608 0.00000 0.00002 0.00000 0.00002 2.09610 A57 2.09185 0.00000 -0.00001 0.00001 0.00000 2.09185 A58 2.09276 0.00001 0.00002 -0.00001 0.00001 2.09277 A59 2.09857 0.00000 -0.00001 0.00000 -0.00001 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09584 0.00000 -0.00002 0.00000 -0.00002 2.09581 A62 2.09954 0.00000 0.00002 0.00000 0.00002 2.09956 A63 2.10634 0.00000 0.00001 0.00000 0.00001 2.10635 A64 2.08534 -0.00001 -0.00003 0.00000 -0.00004 2.08530 A65 2.09149 0.00000 0.00003 0.00000 0.00003 2.09151 A66 2.09929 -0.00001 0.00001 0.00000 0.00000 2.09929 A67 2.13973 0.00001 0.00000 0.00000 0.00001 2.13974 A68 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 A69 2.09301 0.00000 0.00002 0.00000 0.00001 2.09302 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10128 0.00000 -0.00002 0.00000 -0.00001 2.10127 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06883 A73 2.07603 0.00001 0.00003 0.00000 0.00002 2.07605 A74 2.13832 -0.00001 -0.00002 0.00000 -0.00002 2.13831 A75 2.06195 0.00000 0.00001 0.00000 0.00000 2.06195 A76 2.10268 0.00000 -0.00002 0.00000 -0.00002 2.10266 A77 2.11856 0.00000 0.00001 0.00000 0.00002 2.11857 A78 2.08166 0.00000 -0.00001 0.00000 0.00000 2.08166 A79 2.11821 0.00000 0.00002 0.00001 0.00003 2.11823 A80 2.08332 0.00000 -0.00001 -0.00001 -0.00002 2.08330 A81 2.08373 0.00000 -0.00001 0.00001 0.00000 2.08373 A82 2.05172 0.00000 0.00001 -0.00001 0.00000 2.05172 A83 2.14768 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14116 0.00004 0.00043 -0.00003 0.00040 3.14156 A85 3.14169 0.00001 0.00014 -0.00004 0.00010 3.14179 D1 0.00021 0.00000 0.00007 0.00000 0.00007 0.00028 D2 3.12738 0.00001 0.00021 -0.00002 0.00019 3.12757 D3 0.00813 0.00000 -0.00008 0.00000 -0.00008 0.00806 D4 -3.11301 0.00000 -0.00015 -0.00001 -0.00016 -3.11317 D5 1.26606 0.00000 0.00002 -0.00001 0.00001 1.26607 D6 -0.84725 0.00001 0.00003 -0.00002 0.00001 -0.84724 D7 -2.94838 0.00000 0.00003 -0.00002 0.00002 -2.94836 D8 0.00501 0.00000 0.00002 -0.00001 0.00002 0.00503 D9 3.08686 0.00000 -0.00006 -0.00004 -0.00010 3.08676 D10 -0.00598 0.00000 -0.00003 0.00001 -0.00003 -0.00601 D11 -3.13991 0.00000 -0.00003 -0.00001 -0.00004 -3.13995 D12 -3.08152 0.00000 0.00007 0.00004 0.00011 -3.08141 D13 0.06774 0.00000 0.00007 0.00003 0.00010 0.06783 D14 -1.58158 0.00000 -0.00003 0.00002 -0.00001 -1.58159 D15 2.56008 0.00000 -0.00009 0.00002 -0.00007 2.56001 D16 0.51640 0.00000 -0.00004 0.00002 -0.00002 0.51638 D17 1.48735 0.00000 -0.00015 -0.00002 -0.00016 1.48719 D18 -0.65418 0.00000 -0.00021 -0.00001 -0.00022 -0.65440 D19 -2.69786 0.00000 -0.00015 -0.00002 -0.00017 -2.69802 D20 -0.00261 0.00000 -0.00001 0.00001 0.00000 -0.00261 D21 3.13198 0.00000 0.00001 -0.00001 0.00000 3.13199 D22 -0.00080 0.00000 -0.00001 0.00000 -0.00002 -0.00081 D23 -3.13527 0.00000 -0.00003 0.00002 -0.00002 -3.13529 D24 0.00402 0.00000 0.00003 0.00000 0.00002 0.00405 D25 3.13760 0.00000 0.00003 0.00001 0.00004 3.13763 D26 -0.00852 0.00000 -0.00004 0.00000 -0.00004 -0.00856 D27 -3.13564 -0.00001 -0.00018 0.00002 -0.00016 -3.13580 D28 0.01519 0.00000 -0.00003 0.00000 -0.00002 0.01517 D29 -3.13628 0.00000 0.00003 0.00000 0.00002 -3.13626 D30 0.95406 -0.00001 -0.00028 -0.00002 -0.00030 0.95377 D31 3.07609 0.00000 -0.00026 -0.00002 -0.00027 3.07582 D32 -1.09079 0.00000 -0.00023 -0.00001 -0.00024 -1.09104 D33 3.07790 0.00000 -0.00021 -0.00003 -0.00024 3.07767 D34 -1.08325 0.00000 -0.00019 -0.00002 -0.00022 -1.08347 D35 1.03305 0.00001 -0.00017 -0.00002 -0.00019 1.03286 D36 -1.11013 -0.00001 -0.00024 -0.00002 -0.00026 -1.11039 D37 1.01190 0.00000 -0.00022 -0.00002 -0.00024 1.01166 D38 3.12820 0.00000 -0.00019 -0.00001 -0.00021 3.12799 D39 -1.04286 0.00001 0.00012 -0.00001 0.00011 -1.04275 D40 1.08892 0.00001 0.00016 -0.00002 0.00014 1.08905 D41 -3.13103 0.00001 0.00005 -0.00001 0.00004 -3.13099 D42 3.12797 0.00000 0.00006 -0.00001 0.00004 3.12801 D43 -1.02344 0.00000 0.00009 -0.00002 0.00007 -1.02337 D44 1.03979 0.00000 -0.00001 -0.00001 -0.00002 1.03977 D45 1.02339 0.00000 0.00005 -0.00002 0.00003 1.02342 D46 -3.12802 0.00000 0.00008 -0.00003 0.00006 -3.12796 D47 -1.06478 0.00000 -0.00002 -0.00002 -0.00004 -1.06482 D48 -0.02898 0.00000 0.00037 0.00000 0.00037 -0.02861 D49 -3.13844 0.00000 0.00003 0.00000 0.00002 -3.13842 D50 2.04318 0.00001 0.00042 0.00000 0.00042 2.04359 D51 -1.06629 0.00001 0.00008 -0.00001 0.00007 -1.06622 D52 -2.13133 0.00000 0.00039 0.00001 0.00040 -2.13093 D53 1.04239 -0.00001 0.00005 0.00000 0.00005 1.04244 D54 1.00690 0.00000 0.00032 0.00000 0.00033 1.00723 D55 3.10324 0.00000 0.00039 0.00000 0.00039 3.10364 D56 -1.08946 0.00000 0.00032 0.00000 0.00032 -1.08914 D57 -1.13169 0.00000 0.00033 0.00000 0.00032 -1.13137 D58 0.96466 0.00000 0.00040 -0.00001 0.00039 0.96505 D59 3.05514 0.00000 0.00032 -0.00001 0.00032 3.05546 D60 3.08479 0.00000 0.00041 0.00000 0.00041 3.08520 D61 -1.10205 0.00001 0.00048 0.00000 0.00048 -1.10157 D62 0.98843 0.00000 0.00041 0.00000 0.00041 0.98884 D63 2.36971 -0.00001 -0.00008 0.00009 0.00001 2.36972 D64 -0.78768 -0.00001 0.00007 0.00007 0.00014 -0.78754 D65 -1.76462 0.00001 0.00005 0.00010 0.00015 -1.76447 D66 1.36118 0.00001 0.00020 0.00007 0.00028 1.36146 D67 0.30962 0.00000 -0.00002 0.00009 0.00007 0.30969 D68 -2.84777 0.00000 0.00014 0.00006 0.00020 -2.84757 D69 -0.01473 0.00000 0.00008 -0.00001 0.00007 -0.01466 D70 3.13759 0.00000 0.00002 0.00000 0.00002 3.13761 D71 3.10435 0.00000 0.00015 0.00001 0.00016 3.10451 D72 -0.02651 0.00000 0.00009 0.00002 0.00011 -0.02640 D73 2.83212 0.00000 -0.00022 0.00001 -0.00022 2.83191 D74 -0.30725 0.00000 -0.00018 0.00001 -0.00018 -0.30743 D75 -0.32069 0.00000 -0.00016 0.00000 -0.00016 -0.32086 D76 2.82311 0.00000 -0.00012 0.00000 -0.00013 2.82299 D77 3.13285 0.00000 -0.00016 -0.00001 -0.00017 3.13268 D78 -0.02716 0.00000 -0.00022 -0.00001 -0.00023 -0.02739 D79 -0.01095 0.00000 -0.00020 -0.00001 -0.00020 -0.01115 D80 3.11223 0.00000 -0.00025 -0.00001 -0.00026 3.11197 D81 -3.13652 0.00000 0.00018 0.00002 0.00020 -3.13632 D82 -0.00145 0.00000 0.00014 0.00001 0.00015 -0.00130 D83 0.00724 0.00001 0.00022 0.00002 0.00023 0.00748 D84 -3.14087 0.00000 0.00018 0.00001 0.00018 -3.14069 D85 0.00725 0.00000 0.00004 -0.00001 0.00003 0.00728 D86 3.13919 0.00000 0.00004 0.00000 0.00003 3.13922 D87 -3.11618 0.00000 0.00009 0.00000 0.00009 -3.11609 D88 0.01576 0.00000 0.00009 0.00000 0.00009 0.01585 D89 3.13785 0.00000 0.00006 -0.00002 0.00004 3.13789 D90 0.00023 0.00000 0.00011 0.00001 0.00012 0.00034 D91 0.00589 0.00000 0.00006 -0.00002 0.00004 0.00593 D92 -3.13173 0.00000 0.00010 0.00001 0.00011 -3.13162 D93 -3.14149 0.00000 -0.00004 0.00003 -0.00001 -3.14150 D94 0.00330 0.00000 -0.00003 0.00002 -0.00001 0.00330 D95 -0.00387 0.00000 -0.00009 0.00000 -0.00009 -0.00396 D96 3.14092 0.00000 -0.00007 -0.00001 -0.00008 3.14084 D97 0.00008 0.00000 -0.00008 -0.00001 -0.00009 -0.00001 D98 -3.13497 0.00000 -0.00003 -0.00001 -0.00004 -3.13501 D99 3.13847 0.00000 -0.00009 0.00000 -0.00010 3.13837 D100 0.00342 0.00000 -0.00005 0.00000 -0.00005 0.00337 D101 -3.10947 0.00000 -0.00025 0.00000 -0.00025 -3.10972 D102 0.02746 0.00000 -0.00015 0.00000 -0.00015 0.02731 D103 0.00172 0.00000 0.00008 0.00000 0.00008 0.00180 D104 3.13865 0.00000 0.00018 0.00001 0.00018 3.13883 D105 -0.02199 -0.00001 -0.00005 0.00000 -0.00005 -0.02204 D106 3.10850 0.00001 0.00032 0.00001 0.00032 3.10883 D107 -3.13241 -0.00001 -0.00038 -0.00001 -0.00039 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00001 -0.00194 D109 3.13910 0.00000 0.00000 0.00001 0.00000 3.13911 D110 -0.00040 0.00000 -0.00008 0.00000 -0.00008 -0.00048 D111 0.00221 0.00000 -0.00011 0.00001 -0.00010 0.00211 D112 -3.13730 0.00000 -0.00018 -0.00001 -0.00019 -3.13749 D113 -3.14032 0.00000 -0.00006 -0.00001 -0.00007 -3.14039 D114 0.00066 0.00000 0.00003 0.00000 0.00003 0.00070 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14016 0.00000 0.00011 0.00001 0.00012 3.14028 D117 0.00065 0.00000 0.00005 0.00001 0.00005 0.00070 D118 3.14100 0.00000 0.00015 0.00000 0.00016 3.14116 D119 -3.14032 0.00000 -0.00005 0.00000 -0.00005 -3.14038 D120 0.00002 0.00000 0.00006 -0.00001 0.00005 0.00007 D121 3.13142 0.00001 0.00031 0.00001 0.00032 3.13174 D122 0.00074 0.00000 -0.00005 -0.00001 -0.00005 0.00069 D123 -0.00895 0.00001 0.00021 0.00001 0.00021 -0.00874 D124 -3.13963 0.00000 -0.00015 0.00000 -0.00016 -3.13979 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002264 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-5.709686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992869 7.928236 6.677953 2 9 0 -2.006153 10.812800 2.835741 3 9 0 2.412808 9.468112 0.000675 4 8 0 1.072923 8.393305 4.472247 5 7 0 1.117140 11.170476 5.083940 6 7 0 2.152949 10.907315 5.912654 7 7 0 2.697947 12.553006 4.460833 8 7 0 -0.511531 7.358193 6.486442 9 7 0 3.790103 4.280806 11.977690 10 6 0 3.071694 11.760922 5.500538 11 6 0 1.462180 12.146935 4.227135 12 6 0 -0.104710 10.396365 5.145727 13 6 0 -0.064399 9.169136 4.193997 14 6 0 -1.365336 8.319918 4.372668 15 6 0 -1.374374 7.104793 3.433942 16 6 0 -1.499586 7.859683 5.800840 17 6 0 -2.209215 7.235830 8.040993 18 6 0 -0.890990 7.007005 7.765554 19 6 0 2.997962 4.743222 11.267758 20 6 0 0.109633 6.428533 8.681396 21 6 0 -0.108262 6.397943 10.064270 22 6 0 0.832998 5.842872 10.916219 23 6 0 2.017520 5.315288 10.389196 24 6 0 2.251112 5.348024 9.010054 25 6 0 1.300372 5.901927 8.167085 26 6 0 0.062918 9.652257 2.751877 27 6 0 1.188408 9.324853 1.997795 28 6 0 1.313921 9.798824 0.702169 29 6 0 0.353918 10.599559 0.106123 30 6 0 -0.774591 10.932313 0.847026 31 6 0 -0.898513 10.457780 2.141554 32 1 0 4.043373 11.818446 5.970397 33 1 0 0.791395 12.526647 3.469976 34 1 0 0.903424 7.945387 5.320762 35 1 0 -2.219746 8.957763 4.136429 36 1 0 -2.757705 7.022284 8.946248 37 1 0 -1.011311 6.825117 10.486080 38 1 0 0.658499 5.824678 11.985784 39 1 0 3.169644 4.939344 8.604720 40 1 0 1.475012 5.923537 7.097901 41 1 0 1.961438 8.704524 2.430867 42 1 0 0.486529 10.952870 -0.909172 43 1 0 -1.557683 11.555727 0.432492 44 1 0 -0.946318 11.045153 4.901515 45 1 0 -0.209528 10.061778 6.178120 46 1 0 -0.495514 6.482398 3.615012 47 1 0 -2.271257 6.503866 3.600348 48 1 0 -1.365593 7.427259 2.390388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904785 0.000000 3 F 8.728035 5.419686 0.000000 4 O 4.648881 4.244151 4.790141 0.000000 5 N 5.472218 3.864879 5.515104 2.844081 0.000000 6 N 5.995001 5.174404 6.090183 3.092163 1.352376 7 N 7.660907 5.272362 5.430551 4.465864 2.190571 8 N 2.553167 5.243646 7.420828 2.763862 4.376423 9 N 9.348779 12.642736 13.124556 8.979275 10.106240 10 C 7.270125 5.812453 5.994964 4.048865 2.083858 11 C 6.606920 3.968026 5.093402 3.781710 1.344112 12 C 4.096442 3.020752 5.802681 2.419224 1.447751 13 C 4.035568 2.883904 4.879538 1.404577 2.488653 14 C 2.848968 2.997874 5.891268 2.441395 3.846333 15 C 3.717686 3.808714 5.631637 2.954252 5.045781 16 C 1.733183 4.215367 7.178842 2.944098 4.280485 17 C 1.717968 6.319066 9.539019 4.984789 5.940558 18 C 2.539574 6.326983 8.790077 4.077333 5.343980 19 C 8.191500 11.531689 12.231685 7.950336 9.115190 20 C 3.986027 7.607235 9.481485 4.743963 6.036786 21 C 4.704242 8.680126 10.819319 6.053708 7.005881 22 C 6.078561 9.902277 11.609792 6.934483 7.904403 23 C 6.760534 10.171886 11.194800 6.736225 7.952336 24 C 6.292498 9.279559 9.908086 5.590488 7.113453 25 C 4.975476 7.966995 8.980281 4.462121 6.107125 26 C 5.265373 2.373804 3.622845 2.358971 2.975716 27 C 6.429424 3.622341 2.346948 2.646513 3.596622 28 C 7.599838 4.074698 1.344997 4.030763 4.595657 29 C 7.843845 3.614723 2.351663 4.944448 5.068246 30 C 6.924229 2.342224 3.608282 4.796050 4.646160 31 C 5.600343 1.354547 4.065422 3.685207 3.637090 32 H 8.071126 6.887246 6.619697 4.774894 3.125462 33 H 6.764404 3.341527 4.900986 4.262431 2.133117 34 H 4.125938 4.781530 5.735874 0.974340 3.240827 35 H 2.849033 2.275648 6.231009 3.357538 4.114448 36 H 2.453816 7.229879 10.617889 6.047322 6.865810 37 H 4.432298 8.684412 11.342562 6.555107 7.252280 38 H 6.777205 10.756627 12.648914 7.951278 8.742046 39 H 7.114947 9.724581 9.752544 5.779569 7.445514 40 H 4.914991 7.361346 7.988372 3.627050 5.631562 41 H 6.571569 4.511156 2.587013 2.248010 3.719214 42 H 8.878012 4.500828 2.596705 5.987897 6.030125 43 H 7.363710 2.555126 4.506595 5.765468 5.379503 44 H 4.130288 2.333380 6.147277 3.360640 2.075293 45 H 3.542432 3.868254 6.737203 2.708963 2.046091 46 H 4.208187 4.652061 5.516906 2.616565 5.170732 47 H 3.467161 4.384268 6.609452 3.938747 5.954790 48 H 4.613266 3.474269 4.914480 3.348693 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474925 6.433499 0.000000 9 N 9.131022 11.230549 7.624183 0.000000 10 C 1.320067 1.359437 5.761556 9.920773 0.000000 11 C 2.203359 1.321600 5.650845 11.285668 2.088323 12 C 2.438498 3.602092 3.345669 9.962196 3.475263 13 C 3.300254 4.376338 2.955460 9.966887 4.273112 14 C 4.630822 5.868311 2.474255 10.036401 5.727114 15 C 5.748494 6.879049 3.182211 10.375083 6.761499 16 C 4.758317 6.437560 1.302995 8.884968 6.017179 17 C 6.085894 8.072802 2.305153 7.760256 7.403942 18 C 5.283107 7.386458 1.379655 6.861988 6.590363 19 C 8.208972 10.364215 6.481943 1.159880 9.083742 20 C 5.648058 7.875385 2.463318 5.387407 6.879392 21 C 6.533255 8.783969 3.726333 4.831221 7.726662 22 C 7.240616 9.496101 4.871025 3.508737 8.328546 23 C 7.164393 9.380459 5.079473 2.595288 8.158213 24 C 6.364687 8.532692 4.247540 3.509176 7.356311 25 C 5.555471 7.741212 2.868495 4.831925 6.676517 26 C 3.991730 4.275307 4.420373 11.307521 4.588500 27 C 4.331356 4.332002 5.187051 11.480833 4.663733 28 C 5.392761 4.860926 6.538101 12.795209 5.473932 29 C 6.086627 5.317323 7.208601 13.880494 6.150999 30 C 5.850786 5.267330 6.681807 13.746660 6.093905 31 C 4.871826 4.764824 5.351191 12.525482 5.361296 32 H 2.099332 2.151402 6.395882 9.641978 1.080850 33 H 3.231523 2.148821 6.124508 12.221593 3.147901 34 H 3.268741 5.018958 1.925021 8.128761 4.392268 35 H 5.106485 6.100387 3.316502 10.930580 6.141485 36 H 6.957779 8.970617 3.347952 7.718752 8.264957 37 H 6.898776 9.103346 4.065839 5.634892 8.117187 38 H 8.059125 10.298283 5.827813 3.491496 9.117067 39 H 6.625524 8.681137 4.887636 3.492215 7.495296 40 H 5.167442 7.238754 2.525564 5.645401 6.259076 41 H 4.124537 4.412938 4.937192 10.679659 4.471814 42 H 7.022559 6.023932 8.283293 14.882918 6.958477 43 H 6.649917 5.944113 7.440701 14.656564 6.867192 44 H 3.262952 3.968436 4.036670 10.874849 4.124994 45 H 2.523233 4.196272 2.737816 9.113271 3.756678 46 H 5.645654 6.911287 3.002063 9.651317 6.644019 47 H 6.656629 7.875627 3.486553 10.576481 7.732689 48 H 6.074314 6.860931 4.184717 11.331272 6.938529 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346465 1.553546 0.000000 14 C 4.760471 2.549202 1.563820 0.000000 15 C 5.839382 3.921313 2.560318 1.535519 0.000000 16 C 5.443265 2.968098 2.521185 1.506490 2.487517 17 C 7.221052 4.774985 4.810123 3.917139 4.683913 18 C 6.669084 4.355397 4.256063 3.668844 4.359596 19 C 10.331696 8.891785 8.888467 8.909174 9.277014 20 C 7.373597 5.318889 5.260983 4.931329 5.495031 21 C 8.342022 6.338726 6.491651 6.137471 6.787041 22 C 9.213084 7.410275 7.553650 7.333928 7.902493 23 C 9.216875 7.603628 7.587293 7.527956 7.942469 24 C 8.350084 6.780019 6.569390 6.589097 6.879201 25 C 7.385764 5.594893 5.321906 5.229750 5.568105 26 C 3.218344 2.512432 1.526213 2.538110 3.003430 27 C 3.606807 3.567881 2.533195 3.629260 3.682259 28 C 4.238041 4.702635 3.806460 4.778927 4.684796 29 C 4.539313 5.064508 4.351071 5.133810 5.125891 30 C 4.231264 4.383471 3.849076 4.427611 4.658517 31 C 3.574320 3.107885 2.562981 3.125100 3.624808 32 H 3.132000 4.461949 5.200791 6.636759 7.616043 33 H 1.080474 2.854689 3.539699 4.812786 5.838523 34 H 4.377354 2.655986 1.924537 2.487253 3.074906 35 H 4.871923 2.749843 2.166452 1.092095 2.154447 36 H 8.144907 5.732954 5.869137 4.953805 5.683831 37 H 8.579877 6.488073 6.780956 6.303456 7.067013 38 H 10.040591 8.262517 8.509989 8.263272 8.882863 39 H 8.603955 7.243280 6.914091 7.064318 7.216246 40 H 6.853623 5.129590 4.619130 4.608375 4.789463 41 H 3.914847 3.808117 2.725528 3.871168 3.833136 42 H 5.362773 6.109097 5.433927 6.185441 6.093710 43 H 4.885531 5.066541 4.698365 5.102200 5.371510 44 H 2.733052 1.090353 2.190389 2.807519 4.226516 45 H 3.308901 1.090307 2.180508 2.762177 4.198944 46 H 6.024470 4.220776 2.782021 2.169588 1.092042 47 H 6.795266 4.715259 3.510883 2.171455 1.092338 48 H 5.800455 4.242324 2.824933 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734821 6.613607 5.702113 0.000000 20 C 3.596579 2.537499 1.474667 4.227527 0.000000 21 C 4.716917 3.034751 2.503541 3.719558 1.400270 22 C 5.972905 4.411613 3.775452 2.453543 2.420887 23 C 6.316407 5.202676 4.266712 1.435408 2.792119 24 C 5.538522 4.939374 3.764811 2.453731 2.421043 25 C 4.155923 3.756648 2.486864 3.720024 1.399889 26 C 3.866641 6.243112 5.748413 10.258330 6.749354 27 C 4.882129 7.240725 6.554643 10.497525 7.363623 28 C 6.137795 8.534621 7.908684 11.833290 8.745126 29 C 6.585757 8.991467 8.551206 12.879042 9.538996 30 C 5.874261 8.214334 7.955351 12.693646 9.079826 31 C 4.527888 6.848523 6.598278 11.451038 7.747304 32 H 6.813586 8.023876 7.121831 8.900208 7.202429 33 H 5.697549 7.608587 7.193667 11.236371 8.050509 34 H 2.451995 4.194240 3.174506 7.071613 3.771579 35 H 2.120064 4.267408 4.329156 9.789927 5.699099 36 H 3.489656 1.079783 2.208824 6.611447 2.940122 37 H 4.822884 2.753563 2.729253 4.584711 2.161175 38 H 6.859454 5.077058 4.648565 2.675480 3.403656 39 H 6.179955 5.875693 4.633376 2.675763 3.404002 40 H 3.778791 4.023067 2.686564 4.593498 2.150985 41 H 4.903994 7.143172 6.283055 9.739452 6.904956 42 H 7.650929 10.059268 9.629033 13.897649 10.610875 43 H 6.517919 8.773555 8.655006 13.585547 9.854566 44 H 3.355907 5.095309 4.951002 9.787784 6.059349 45 H 2.579886 3.931288 3.509412 8.029909 4.423655 46 H 2.771807 4.805594 4.202215 8.590322 5.102680 47 H 2.697383 4.500994 4.416698 9.468564 5.611716 48 H 3.440367 5.716440 5.412418 10.249505 6.538389 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407627 1.399711 0.000000 24 C 2.789327 2.426806 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386114 0.000000 26 C 8.005683 9.042175 8.997689 7.904391 6.702295 27 C 8.678489 9.580647 9.337004 8.131192 7.056139 28 C 10.061686 10.963925 10.697458 9.471477 8.420864 29 C 10.818127 11.820058 11.680440 10.509897 9.377774 30 C 10.293789 11.396289 11.419275 10.342832 9.121048 31 C 8.937348 10.064306 10.147515 9.121734 7.867523 32 H 7.961012 8.394948 8.119170 7.370079 6.881475 33 H 9.047381 10.006054 10.068896 9.184544 8.136879 34 H 5.091067 5.977849 5.817873 4.708867 3.526309 35 H 6.793404 8.061473 8.385650 7.534653 6.162431 36 H 2.942673 4.262036 5.272448 5.281616 4.281389 37 H 1.084389 2.133379 3.385674 3.873482 3.402043 38 H 2.146805 1.083858 2.157663 3.408604 3.873038 39 H 3.873302 3.408710 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083568 41 H 8.238495 9.025720 8.650147 7.391596 6.418392 42 H 11.896116 12.886893 12.719252 11.529054 10.418868 43 H 11.021556 12.176231 12.282552 11.252424 9.997893 44 H 6.996638 8.149010 8.469376 7.717573 6.493408 45 H 5.341920 6.429278 6.724736 6.024456 4.851819 46 H 6.461426 7.448595 7.318952 6.159321 4.927832 47 H 6.817042 7.974665 8.117560 7.145118 5.828718 48 H 7.844032 8.946166 8.937942 7.824561 6.542495 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385297 0.000000 29 C 2.825257 2.428924 1.384938 0.000000 30 C 2.443035 2.785958 2.380685 1.390394 0.000000 31 C 1.394887 2.378956 2.720463 2.394090 1.384320 32 H 5.558351 5.490938 6.267616 7.034733 7.088507 33 H 3.050976 3.546325 3.921072 3.901354 3.445878 34 H 3.196721 3.609190 4.993509 5.876993 5.634871 35 H 2.758598 4.040301 4.998833 5.055949 4.099695 36 H 7.296774 8.315927 9.604799 10.031297 9.209695 37 H 8.304492 9.118027 10.486875 11.128961 10.480289 38 H 10.013497 10.596789 11.980958 12.806975 12.337488 39 H 8.131363 8.173704 9.460896 10.592096 10.566668 40 H 5.897906 6.136952 7.479919 8.485694 8.319976 41 H 2.146072 1.081635 2.145965 3.402898 3.867486 42 H 3.908238 3.404928 2.147748 1.083161 2.162193 43 H 3.410145 3.868848 3.377210 2.162173 1.083382 44 H 2.753118 3.993504 4.929150 4.988482 4.059693 45 H 3.461368 4.469049 5.689998 6.121750 5.431177 46 H 3.332395 3.678387 4.770470 5.475842 5.247987 47 H 4.010067 4.742934 5.666541 5.989645 5.425120 48 H 2.668696 3.205918 3.956538 4.270605 3.875132 31 32 33 34 35 31 C 0.000000 32 H 6.397944 0.000000 33 H 2.983404 4.162813 0.000000 34 H 4.434688 5.028110 4.942257 0.000000 35 H 2.824046 7.125560 4.716786 3.490235 0.000000 36 H 7.846215 8.838186 8.537194 5.234514 5.212469 37 H 9.101652 8.418703 9.218617 5.621541 6.806361 38 H 10.990850 9.141526 10.837575 6.998565 8.928207 39 H 9.422078 7.417891 9.465137 4.995641 8.072103 40 H 7.124490 6.528224 7.565067 2.751875 5.623885 41 H 3.367036 5.153565 4.130057 3.169727 4.522762 42 H 3.386796 7.792870 4.663330 6.930428 6.063207 43 H 2.135623 7.880941 3.960702 6.556431 4.572406 44 H 2.822175 5.161153 2.695139 3.633987 2.562065 45 H 4.114046 4.606104 3.796244 2.540243 3.070558 46 H 4.258773 7.390720 6.181433 2.647064 3.061418 47 H 4.432374 8.586992 6.758011 3.887982 2.512299 48 H 3.076385 7.833001 5.641087 3.742190 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726890 2.457287 0.000000 39 H 6.291960 4.957423 4.303633 0.000000 40 H 4.747581 4.298186 4.956598 2.472027 0.000000 41 H 8.218907 8.789531 10.064173 7.331630 5.454512 42 H 11.095219 12.212028 13.878322 11.570468 9.507077 43 H 9.719887 11.124379 13.085677 11.528636 9.238316 44 H 5.985355 7.000021 8.945148 8.242316 6.076011 45 H 4.836762 5.447692 7.241233 6.598979 4.561657 46 H 5.816448 6.898918 8.475504 6.380563 4.040522 47 H 5.392962 7.007422 8.908440 7.556115 5.157925 48 H 6.714261 8.125781 9.936642 8.085544 5.700079 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950462 2.518393 0.000000 44 H 4.476348 5.985453 4.539451 0.000000 45 H 4.538406 7.176924 6.087827 1.771893 0.000000 46 H 3.518047 6.435664 6.082376 4.762042 4.411719 47 H 4.911851 6.909037 6.005480 4.906300 4.853284 48 H 3.564011 5.171787 4.573237 4.423880 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318848 0.0729699 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4668590455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4244023005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000387 0.000020 -0.000123 Rot= 1.000000 -0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3657 3552. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3663 3566. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000001047 0.000001647 0.000001117 2 9 0.000000573 0.000002123 0.000001534 3 9 -0.000002137 -0.000000543 -0.000000420 4 8 -0.000000929 -0.000000394 0.000000108 5 7 0.000003259 -0.000000066 0.000000443 6 7 0.000000876 -0.000001522 0.000000114 7 7 0.000002099 -0.000001262 -0.000000207 8 7 -0.000000224 0.000000513 0.000000183 9 7 -0.000000373 -0.000003857 -0.000002227 10 6 0.000001822 -0.000001612 -0.000001028 11 6 0.000001252 -0.000000438 -0.000000494 12 6 0.000000757 0.000001334 0.000001334 13 6 0.000000389 -0.000000686 -0.000000091 14 6 0.000000315 0.000001102 0.000001029 15 6 -0.000001881 0.000001336 0.000000497 16 6 -0.000001829 0.000001275 0.000000765 17 6 0.000000522 0.000001499 0.000001501 18 6 -0.000000449 -0.000000076 0.000000099 19 6 -0.000000236 -0.000000794 -0.000001270 20 6 0.000000134 0.000000093 -0.000000452 21 6 0.000000688 -0.000000606 0.000000103 22 6 0.000001100 -0.000001130 -0.000000996 23 6 -0.000000003 -0.000002151 -0.000001229 24 6 -0.000000890 -0.000001626 -0.000000614 25 6 -0.000000604 -0.000000898 -0.000000789 26 6 -0.000000448 0.000000109 -0.000000266 27 6 0.000000056 0.000000288 -0.000000834 28 6 -0.000001335 -0.000000028 -0.000000688 29 6 -0.000000287 0.000000391 0.000000414 30 6 -0.000000270 0.000001473 0.000000895 31 6 -0.000000901 0.000001409 -0.000000306 32 1 0.000002435 -0.000002588 -0.000001015 33 1 0.000001918 0.000000172 0.000000269 34 1 -0.000000228 -0.000000576 -0.000000179 35 1 -0.000000130 0.000001955 0.000001011 36 1 0.000000115 0.000001511 0.000001122 37 1 0.000001036 0.000000022 0.000000157 38 1 0.000000891 -0.000001256 -0.000000648 39 1 -0.000001212 -0.000002277 -0.000001605 40 1 -0.000001067 -0.000001092 -0.000000910 41 1 -0.000001401 -0.000000268 -0.000000843 42 1 -0.000001052 0.000000831 0.000000414 43 1 -0.000000005 0.000001854 0.000001137 44 1 0.000001217 0.000000417 0.000000781 45 1 0.000001290 0.000000155 0.000000392 46 1 -0.000001948 0.000000658 0.000000073 47 1 -0.000002081 0.000002051 0.000000925 48 1 -0.000001870 0.000001528 0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001994 RMS 0.000000325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -5.66D-08 DEPred=-5.71D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.10D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00164 0.00214 0.00262 0.00369 0.00406 Eigenvalues --- 0.00561 0.00666 0.00698 0.00824 0.01232 Eigenvalues --- 0.01258 0.01319 0.01446 0.01617 0.01735 Eigenvalues --- 0.01851 0.01951 0.01981 0.02015 0.02074 Eigenvalues --- 0.02142 0.02157 0.02176 0.02200 0.02233 Eigenvalues --- 0.02254 0.02338 0.02432 0.02531 0.02794 Eigenvalues --- 0.02907 0.03058 0.03401 0.03944 0.04040 Eigenvalues --- 0.04496 0.04688 0.04877 0.05020 0.05208 Eigenvalues --- 0.05376 0.05491 0.05542 0.06109 0.06459 Eigenvalues --- 0.06885 0.07616 0.07761 0.08358 0.09981 Eigenvalues --- 0.10402 0.11576 0.12360 0.12877 0.13284 Eigenvalues --- 0.13610 0.14155 0.14547 0.14867 0.15162 Eigenvalues --- 0.15444 0.15494 0.15700 0.15853 0.16296 Eigenvalues --- 0.16735 0.17264 0.17908 0.18639 0.19065 Eigenvalues --- 0.20025 0.20372 0.21199 0.21410 0.21912 Eigenvalues --- 0.22132 0.22408 0.22639 0.22984 0.23367 Eigenvalues --- 0.23397 0.24257 0.24442 0.24821 0.26181 Eigenvalues --- 0.26699 0.27295 0.27600 0.28864 0.29274 Eigenvalues --- 0.29925 0.30539 0.31601 0.32313 0.33124 Eigenvalues --- 0.33366 0.33731 0.34189 0.34617 0.34696 Eigenvalues --- 0.34919 0.35106 0.35327 0.35411 0.35487 Eigenvalues --- 0.35616 0.35639 0.35676 0.36001 0.36410 Eigenvalues --- 0.36763 0.36929 0.37494 0.38702 0.38967 Eigenvalues --- 0.39504 0.40219 0.41708 0.42170 0.43020 Eigenvalues --- 0.44794 0.45143 0.45490 0.46959 0.47296 Eigenvalues --- 0.47613 0.48411 0.48665 0.49254 0.49846 Eigenvalues --- 0.51575 0.51981 0.52622 0.53827 0.58739 Eigenvalues --- 0.59766 0.61526 1.23552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-6.20162441D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.84213 0.00495 0.01279 0.03929 0.10084 Iteration 1 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90044 0.00000 0.00000 0.00001 0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93142 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 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Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.048594D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992852 7.928293 6.677978 2 9 0 -2.006149 10.812788 2.835720 3 9 0 2.412815 9.468096 0.000664 4 8 0 1.072933 8.393317 4.472261 5 7 0 1.117117 11.170499 5.083943 6 7 0 2.152916 10.907355 5.912674 7 7 0 2.697913 12.553053 4.460865 8 7 0 -0.511533 7.358187 6.486446 9 7 0 3.790094 4.280740 11.977657 10 6 0 3.071657 11.760974 5.500574 11 6 0 1.462157 12.146962 4.227142 12 6 0 -0.104724 10.396372 5.145720 13 6 0 -0.064390 9.169137 4.193994 14 6 0 -1.365325 8.319914 4.372670 15 6 0 -1.374353 7.104778 3.433959 16 6 0 -1.499585 7.859694 5.800847 17 6 0 -2.209201 7.235881 8.041016 18 6 0 -0.890985 7.007015 7.765561 19 6 0 2.997961 4.743185 11.267736 20 6 0 0.109636 6.428530 8.681395 21 6 0 -0.108237 6.397969 10.064274 22 6 0 0.833025 5.842891 10.916216 23 6 0 2.017522 5.315264 10.389184 24 6 0 2.251087 5.347964 9.010037 25 6 0 1.300350 5.901878 8.167073 26 6 0 0.062928 9.652255 2.751868 27 6 0 1.188422 9.324854 1.997788 28 6 0 1.313931 9.798813 0.702157 29 6 0 0.353927 10.599542 0.106106 30 6 0 -0.774583 10.932297 0.847008 31 6 0 -0.898506 10.457770 2.141538 32 1 0 4.043328 11.818512 5.970448 33 1 0 0.791381 12.526664 3.469969 34 1 0 0.903421 7.945386 5.320766 35 1 0 -2.219735 8.957751 4.136415 36 1 0 -2.757690 7.022351 8.946277 37 1 0 -1.011269 6.825171 10.486089 38 1 0 0.658541 5.824719 11.985783 39 1 0 3.169595 4.939242 8.604693 40 1 0 1.474967 5.923457 7.097885 41 1 0 1.961455 8.704532 2.430864 42 1 0 0.486537 10.952850 -0.909189 43 1 0 -1.557676 11.555708 0.432470 44 1 0 -0.946343 11.045142 4.901497 45 1 0 -0.209542 10.061782 6.178111 46 1 0 -0.495498 6.482382 3.615043 47 1 0 -2.271241 6.503857 3.600363 48 1 0 -1.365561 7.427234 2.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904777 0.000000 3 F 8.728045 5.419685 0.000000 4 O 4.648875 4.244155 4.790159 0.000000 5 N 5.472174 3.864874 5.515137 2.844090 0.000000 6 N 5.994950 5.174399 6.090229 3.092175 1.352376 7 N 7.660862 5.272364 5.430620 4.465882 2.190571 8 N 2.553165 5.243657 7.420842 2.763868 4.376441 9 N 9.348775 12.642748 13.124555 8.979266 10.106279 10 C 7.270075 5.812454 5.995030 4.048882 2.083860 11 C 6.606881 3.968025 5.093446 3.781723 1.344113 12 C 4.096402 3.020748 5.802698 2.419226 1.447752 13 C 4.035562 2.883907 4.879543 1.404576 2.488658 14 C 2.848975 2.997881 5.891273 2.441394 3.846331 15 C 3.717711 3.808725 5.631646 2.954253 5.045786 16 C 1.733180 4.215370 7.178855 2.944102 4.280480 17 C 1.717969 6.319067 9.539030 4.984784 5.940530 18 C 2.539574 6.326992 8.790088 4.077331 5.343982 19 C 8.191497 11.531699 12.231684 7.950325 9.115220 20 C 3.986026 7.607245 9.481493 4.743958 6.036800 21 C 4.704243 8.680132 10.819318 6.053692 7.005871 22 C 6.078561 9.902283 11.609787 6.934464 7.904400 23 C 6.760534 10.171898 11.194803 6.736217 7.952363 24 C 6.292495 9.279577 9.908100 5.590495 7.113510 25 C 4.975474 7.967013 8.980297 4.462132 6.107179 26 C 5.265375 2.373804 3.622845 2.358980 2.975727 27 C 6.429434 3.622342 2.346947 2.646529 3.596643 28 C 7.599846 4.074698 1.344995 4.030780 4.595683 29 C 7.843851 3.614723 2.351661 4.944462 5.068265 30 C 6.924231 2.342224 3.608281 4.796061 4.646169 31 C 5.600341 1.354547 4.065421 3.685215 3.637095 32 H 8.071074 6.887247 6.619770 4.774911 3.125464 33 H 6.764374 3.341529 4.901016 4.262443 2.133119 34 H 4.125926 4.781531 5.735888 0.974339 3.240849 35 H 2.849041 2.275651 6.231005 3.357535 4.114443 36 H 2.453816 7.229877 10.617900 6.047316 6.865776 37 H 4.432298 8.684413 11.342555 6.555083 7.252247 38 H 6.777204 10.756629 12.648904 7.951253 8.742028 39 H 7.114943 9.724604 9.752567 5.779586 7.445597 40 H 4.914987 7.361370 7.988403 3.627084 5.631649 41 H 6.571582 4.511156 2.587012 2.248028 3.719238 42 H 8.878018 4.500827 2.596704 5.987911 6.030144 43 H 7.363711 2.555126 4.506593 5.765478 5.379507 44 H 4.130233 2.333369 6.147291 3.360639 2.075299 45 H 3.542380 3.868253 6.737216 2.708956 2.046090 46 H 4.208207 4.652077 5.516930 2.616576 5.170748 47 H 3.467197 4.384272 6.609458 3.938751 5.954790 48 H 4.613291 3.474282 4.914478 3.348688 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474941 6.433518 0.000000 9 N 9.131067 11.230592 7.624177 0.000000 10 C 1.320067 1.359437 5.761574 9.920819 0.000000 11 C 2.203359 1.321601 5.650865 11.285709 2.088326 12 C 2.438496 3.602093 3.345685 9.962225 3.475264 13 C 3.300259 4.376349 2.955472 9.966889 4.273121 14 C 4.630819 5.868317 2.474253 10.036389 5.727117 15 C 5.748500 6.879069 3.182193 10.375042 6.761514 16 C 4.758309 6.437559 1.302997 8.884965 6.017176 17 C 6.085854 8.072767 2.305152 7.760253 7.403903 18 C 5.283102 7.386457 1.379653 6.861985 6.590358 19 C 8.209006 10.364245 6.481938 1.159879 9.083774 20 C 5.648069 7.875395 2.463314 5.387403 6.879401 21 C 6.533235 8.783948 3.726328 4.831218 7.726636 22 C 7.240604 9.496086 4.871019 3.508736 8.328527 23 C 7.164422 9.380484 5.079470 2.595284 8.158240 24 C 6.364756 8.532756 4.247538 3.509171 7.356383 25 C 5.555536 7.741272 2.868495 4.831921 6.676583 26 C 3.991744 4.275330 4.420387 11.307525 4.588522 27 C 4.331385 4.332041 5.187068 11.480835 4.663772 28 C 5.392796 4.860980 6.538117 12.795211 5.473983 29 C 6.086653 5.317368 7.208615 13.880498 6.151038 30 C 5.850799 5.267356 6.681820 13.746666 6.093927 31 C 4.871834 4.764842 5.351204 12.525490 5.361312 32 H 2.099334 2.151403 6.395898 9.642027 1.080850 33 H 3.231524 2.148822 6.124530 12.221632 3.147903 34 H 3.268769 5.018987 1.925021 8.128758 4.392299 35 H 5.106479 6.100387 3.316505 10.930579 6.141484 36 H 6.957733 8.970574 3.347952 7.718755 8.264908 37 H 6.898726 9.103296 4.065832 5.634890 8.117130 38 H 8.059094 10.298249 5.827805 3.491498 9.117028 39 H 6.625630 8.681240 4.887634 3.492210 7.495411 40 H 5.167551 7.238855 2.525567 5.645397 6.259188 41 H 4.124571 4.412979 4.937212 10.679659 4.471858 42 H 7.022586 6.023978 8.283306 14.882921 6.958519 43 H 6.649924 5.944131 7.440714 14.656573 6.867207 44 H 3.262954 3.968445 4.036677 10.874879 4.125001 45 H 2.523224 4.196268 2.737827 9.113302 3.756672 46 H 5.645670 6.911320 3.002040 9.651261 6.644047 47 H 6.656631 7.875642 3.486534 10.576440 7.732700 48 H 6.074318 6.860953 4.184700 11.331226 6.938544 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346473 1.553549 0.000000 14 C 4.760476 2.549196 1.563821 0.000000 15 C 5.839396 3.921310 2.560319 1.535518 0.000000 16 C 5.443264 2.968091 2.521190 1.506492 2.487517 17 C 7.221027 4.774962 4.810122 3.917145 4.683924 18 C 6.669088 4.355400 4.256069 3.668843 4.359585 19 C 10.331726 8.891808 8.888468 8.909163 9.276978 20 C 7.373612 5.318902 5.260987 4.931324 5.495009 21 C 8.342012 6.338723 6.491647 6.137467 6.787025 22 C 9.213080 7.410276 7.553644 7.333920 7.902472 23 C 9.216902 7.603650 7.587297 7.527949 7.942439 24 C 8.350142 6.780060 6.569404 6.589089 6.879162 25 C 7.385818 5.594933 5.321922 5.229743 5.568068 26 C 3.218359 2.512438 1.526218 2.538117 3.003442 27 C 3.606832 3.567892 2.533201 3.629269 3.682274 28 C 4.238076 4.702649 3.806466 4.778935 4.684809 29 C 4.539341 5.064518 4.351077 5.133818 5.125907 30 C 4.231279 4.383475 3.849081 4.427619 4.658534 31 C 3.574331 3.107888 2.562986 3.125107 3.624822 32 H 3.132002 4.461950 5.200800 6.636762 7.616058 33 H 1.080474 2.854696 3.539709 4.812795 5.838539 34 H 4.377378 2.655998 1.924536 2.487240 3.074885 35 H 4.871922 2.749836 2.166451 1.092094 2.154443 36 H 8.144875 5.732929 5.869135 4.953810 5.683843 37 H 8.579844 6.488054 6.780946 6.303452 7.067005 38 H 10.040571 8.262509 8.509979 8.263264 8.882844 39 H 8.604041 7.243337 6.914112 7.064309 7.216198 40 H 6.853710 5.129653 4.619161 4.608369 4.789416 41 H 3.914873 3.808131 2.725533 3.871176 3.833148 42 H 5.362801 6.109107 5.433933 6.185449 6.093726 43 H 4.885541 5.066543 4.698370 5.102209 5.371528 44 H 2.733064 1.090353 2.190387 2.807503 4.226503 45 H 3.308903 1.090307 2.180505 2.762165 4.198931 46 H 6.024495 4.220781 2.782030 2.169590 1.092042 47 H 6.795274 4.715251 3.510884 2.171452 1.092339 48 H 5.800469 4.242320 2.824929 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734819 6.613606 5.702110 0.000000 20 C 3.596579 2.537500 1.474666 4.227525 0.000000 21 C 4.716917 3.034752 2.503540 3.719555 1.400270 22 C 5.972903 4.411613 3.775450 2.453541 2.420886 23 C 6.316407 5.202677 4.266712 1.435405 2.792120 24 C 5.538522 4.939372 3.764809 2.453728 2.421041 25 C 4.155924 3.756647 2.486863 3.720021 1.399889 26 C 3.866651 6.243118 5.748422 10.258332 6.749361 27 C 4.882144 7.240736 6.554656 10.497526 7.363632 28 C 6.137808 8.534632 7.908695 11.833291 8.745135 29 C 6.585768 8.991476 8.551216 12.879045 9.539004 30 C 5.874269 8.214340 7.955361 12.693650 9.079834 31 C 4.527895 6.848527 6.598287 11.451044 7.747313 32 H 6.813581 8.023832 7.121824 8.900241 7.202435 33 H 5.697554 7.608571 7.193677 11.236401 8.050527 34 H 2.451990 4.194231 3.174501 7.071608 3.771575 35 H 2.120066 4.267418 4.329162 9.789926 5.699103 36 H 3.489657 1.079783 2.208826 6.611451 2.940127 37 H 4.822882 2.753562 2.729251 4.584709 2.161174 38 H 6.859451 5.077057 4.648562 2.675480 3.403655 39 H 6.179954 5.875690 4.633373 2.675761 3.404000 40 H 3.778794 4.023064 2.686563 4.593496 2.150984 41 H 4.904012 7.143187 6.283070 9.739452 6.904967 42 H 7.650940 10.059277 9.629043 13.897651 10.610883 43 H 6.517926 8.773561 8.655016 13.585554 9.854575 44 H 3.355888 5.095278 4.950999 9.787808 6.059358 45 H 2.579870 3.931255 3.509410 8.029933 4.423666 46 H 2.771807 4.805599 4.202196 8.590271 5.102648 47 H 2.697383 4.501012 4.416690 9.468530 5.611696 48 H 3.440367 5.716450 5.412407 10.249464 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789325 2.426803 1.399167 0.000000 25 C 2.414455 2.789204 2.407535 1.386113 0.000000 26 C 8.005683 9.042173 8.997695 7.904406 6.702312 27 C 8.678490 9.580644 9.337009 8.131208 7.056159 28 C 10.061687 10.963923 10.697464 9.471493 8.420882 29 C 10.818129 11.820057 11.680446 10.509913 9.377790 30 C 10.293791 11.396290 11.419283 10.342848 9.121065 31 C 8.937351 10.064307 10.147524 9.121750 7.867540 32 H 7.960979 8.394922 8.119195 7.370157 6.881544 33 H 9.047379 10.006056 10.068924 9.184597 8.136929 34 H 5.091053 5.977835 5.817871 4.708877 3.526321 35 H 6.793410 8.061476 8.385653 7.534654 6.162432 36 H 2.942682 4.262044 5.272455 5.281618 4.281391 37 H 1.084388 2.133379 3.385674 3.873479 3.402042 38 H 2.146803 1.083858 2.157662 3.408602 3.873037 39 H 3.873299 3.408707 2.157098 1.083981 2.147617 40 H 3.395756 3.872756 3.390710 2.142401 1.083569 41 H 8.238496 9.025716 8.650152 7.391614 6.418413 42 H 11.896117 12.886891 12.719258 11.529069 10.418884 43 H 11.021560 12.176234 12.282562 11.252440 9.997909 44 H 6.996635 8.149013 8.469397 7.717609 6.493441 45 H 5.341914 6.429279 6.724758 6.024498 4.851860 46 H 6.461399 7.448560 7.318908 6.159269 4.927782 47 H 6.817033 7.974650 8.117532 7.145076 5.828677 48 H 7.844016 8.946142 8.937908 7.824519 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720464 2.394091 1.384320 32 H 5.558373 5.490978 6.267670 7.034776 7.088532 33 H 3.050990 3.546342 3.921098 3.901376 3.445892 34 H 3.196727 3.609202 4.993522 5.877003 5.634878 35 H 2.758597 4.040301 4.998831 5.055947 4.099695 36 H 7.296779 8.315938 9.604809 10.031304 9.209699 37 H 8.304486 9.118022 10.486870 11.128957 10.480286 38 H 10.013490 10.596781 11.980951 12.806969 12.337484 39 H 8.131385 8.173728 9.460919 10.592118 10.566690 40 H 5.897936 6.136986 7.479950 8.485721 8.320001 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753120 3.993512 4.929162 4.988490 4.059694 45 H 3.461372 4.469057 5.690008 6.121758 5.431181 46 H 3.332417 3.678417 4.770498 5.475871 5.248014 47 H 4.010075 4.742947 5.666550 5.989655 5.425130 48 H 2.668700 3.205923 3.956543 4.270618 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397960 0.000000 33 H 2.983416 4.162816 0.000000 34 H 4.434693 5.028141 4.942277 0.000000 35 H 2.824046 7.125559 4.716790 3.490226 0.000000 36 H 7.846218 8.838131 8.537173 5.234506 5.212479 37 H 9.101649 8.418635 9.218596 5.621520 6.806368 38 H 10.990847 9.141476 10.837565 6.998546 8.928211 39 H 9.422100 7.418019 9.465213 4.995661 8.072101 40 H 7.124517 6.528343 7.565144 2.751911 5.623884 41 H 3.367035 5.153612 4.130072 3.169743 4.522762 42 H 3.386796 7.792916 4.663351 6.930438 6.063205 43 H 2.135623 7.880959 3.960710 6.556436 4.572408 44 H 2.822174 5.161161 2.695156 3.633992 2.562045 45 H 4.114049 4.606097 3.796252 2.540247 3.070550 46 H 4.258796 7.390748 6.181460 2.647045 3.061418 47 H 4.432380 8.587004 6.758022 3.887965 2.512290 48 H 3.076397 7.833017 5.641104 3.742166 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726897 2.457286 0.000000 39 H 6.291958 4.957420 4.303631 0.000000 40 H 4.747579 4.298185 4.956597 2.472026 0.000000 41 H 8.218922 8.789525 10.064164 7.331656 5.454552 42 H 11.095226 12.212024 13.878315 11.570490 9.507104 43 H 9.719890 11.124379 13.085675 11.528657 9.238340 44 H 5.985321 7.000003 8.945143 8.242367 6.076061 45 H 4.836728 5.447668 7.241224 6.599037 4.561720 46 H 5.816454 6.898898 8.475472 6.380501 4.040460 47 H 5.392983 7.007424 8.908430 7.556059 5.157867 48 H 6.714273 8.125772 9.936620 8.085492 5.700031 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476357 5.985461 4.539450 0.000000 45 H 4.538416 7.176932 6.087830 1.771896 0.000000 46 H 3.518075 6.435694 6.082403 4.762038 4.411711 47 H 4.911865 6.909048 6.005491 4.906279 4.853268 48 H 3.564010 5.171802 4.573259 4.423868 4.756466 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318841 0.0729695 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4645982220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4221415830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000028 0.000015 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3659 3552. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3651 3473. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000294 0.000001572 0.000001342 2 9 0.000000218 0.000002129 0.000001699 3 9 -0.000001194 -0.000000660 -0.000000773 4 8 -0.000000117 0.000000223 -0.000001820 5 7 0.000002998 0.000000149 -0.000000301 6 7 0.000001503 -0.000001700 0.000000487 7 7 0.000002252 -0.000001509 -0.000001384 8 7 -0.000000951 0.000000911 -0.000002333 9 7 0.000001652 -0.000004222 -0.000000573 10 6 0.000000279 -0.000001642 -0.000001255 11 6 0.000001882 -0.000000345 0.000000821 12 6 0.000001491 -0.000000219 0.000000317 13 6 -0.000000947 0.000000944 0.000000526 14 6 -0.000000475 0.000001213 0.000000751 15 6 -0.000002192 0.000000816 0.000000629 16 6 0.000001453 0.000000908 0.000001250 17 6 -0.000000112 0.000001080 0.000000429 18 6 -0.000000755 0.000001017 0.000001261 19 6 -0.000001079 -0.000001715 -0.000001727 20 6 0.000000210 -0.000000646 -0.000000190 21 6 0.000000759 -0.000000168 -0.000000934 22 6 0.000000509 -0.000001355 0.000000165 23 6 -0.000001114 -0.000001171 -0.000002596 24 6 -0.000000213 -0.000001930 -0.000001596 25 6 -0.000001427 -0.000000838 -0.000000618 26 6 0.000000022 -0.000000607 0.000000998 27 6 -0.000001384 -0.000000038 -0.000000294 28 6 -0.000001667 0.000000160 0.000000189 29 6 -0.000000815 0.000000760 0.000000747 30 6 -0.000000142 0.000001361 0.000000557 31 6 -0.000000266 0.000001182 0.000000073 32 1 0.000002140 -0.000002524 -0.000001030 33 1 0.000001897 0.000000018 0.000000546 34 1 -0.000000235 -0.000000812 0.000000595 35 1 -0.000000469 0.000002148 0.000001112 36 1 0.000000452 0.000001682 0.000001170 37 1 0.000000827 0.000000290 0.000000518 38 1 0.000001040 -0.000001142 -0.000000400 39 1 -0.000000777 -0.000002145 -0.000001559 40 1 -0.000000809 -0.000000889 -0.000000630 41 1 -0.000000909 -0.000000803 -0.000000460 42 1 -0.000001105 0.000000714 0.000000180 43 1 -0.000000030 0.000001756 0.000001303 44 1 0.000001865 0.000001080 0.000001155 45 1 0.000001068 0.000000563 0.000000422 46 1 -0.000002127 0.000000890 0.000000091 47 1 -0.000001629 0.000002097 0.000000659 48 1 -0.000001869 0.000001416 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002487 RMS 0.000000374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= -1.92D-10 DEPred=-1.05D-10 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00221 0.00298 0.00405 0.00462 Eigenvalues --- 0.00681 0.00721 0.00855 0.01063 0.01314 Eigenvalues --- 0.01400 0.01504 0.01601 0.01760 0.01837 Eigenvalues --- 0.01966 0.01974 0.02016 0.02072 0.02134 Eigenvalues --- 0.02161 0.02164 0.02191 0.02246 0.02259 Eigenvalues --- 0.02304 0.02353 0.02472 0.02557 0.02805 Eigenvalues --- 0.02995 0.03256 0.03592 0.04017 0.04258 Eigenvalues --- 0.04579 0.04776 0.05026 0.05172 0.05295 Eigenvalues --- 0.05391 0.05633 0.06002 0.06129 0.06420 Eigenvalues --- 0.07390 0.07757 0.08274 0.08489 0.10206 Eigenvalues --- 0.11156 0.11813 0.12611 0.13247 0.13543 Eigenvalues --- 0.13911 0.14213 0.14633 0.15136 0.15194 Eigenvalues --- 0.15483 0.15569 0.15750 0.15896 0.16551 Eigenvalues --- 0.16864 0.17291 0.18555 0.19017 0.19654 Eigenvalues --- 0.20459 0.20809 0.21219 0.21747 0.22028 Eigenvalues --- 0.22310 0.22608 0.22704 0.23101 0.23368 Eigenvalues --- 0.23976 0.24180 0.24449 0.24654 0.26218 Eigenvalues --- 0.27295 0.27505 0.28613 0.28855 0.30230 Eigenvalues --- 0.30708 0.30815 0.32302 0.32819 0.33395 Eigenvalues --- 0.33555 0.34090 0.34320 0.34626 0.34811 Eigenvalues --- 0.34932 0.35210 0.35417 0.35484 0.35584 Eigenvalues --- 0.35669 0.35683 0.35816 0.36023 0.36434 Eigenvalues --- 0.36742 0.37115 0.38023 0.38827 0.39119 Eigenvalues --- 0.39959 0.40635 0.42113 0.42356 0.43317 Eigenvalues --- 0.44545 0.45177 0.46153 0.47318 0.47667 Eigenvalues --- 0.48088 0.48516 0.49408 0.49801 0.50385 Eigenvalues --- 0.51372 0.52109 0.52756 0.54173 0.59391 Eigenvalues --- 0.60223 0.63127 1.27968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-6.36854219D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.50507 0.46169 0.00181 0.00686 0.02456 Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.776389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992855 7.928278 6.677968 2 9 0 -2.006144 10.812804 2.835737 3 9 0 2.412799 9.468089 0.000659 4 8 0 1.072938 8.393318 4.472255 5 7 0 1.117128 11.170496 5.083940 6 7 0 2.152927 10.907357 5.912673 7 7 0 2.697923 12.553044 4.460846 8 7 0 -0.511531 7.358186 6.486442 9 7 0 3.790086 4.280746 11.977673 10 6 0 3.071666 11.760974 5.500563 11 6 0 1.462166 12.146953 4.227133 12 6 0 -0.104713 10.396371 5.145723 13 6 0 -0.064388 9.169138 4.193996 14 6 0 -1.365323 8.319917 4.372671 15 6 0 -1.374353 7.104781 3.433958 16 6 0 -1.499582 7.859692 5.800844 17 6 0 -2.209206 7.235866 8.041007 18 6 0 -0.890987 7.007011 7.765558 19 6 0 2.997955 4.743193 11.267749 20 6 0 0.109634 6.428528 8.681394 21 6 0 -0.108249 6.397954 10.064271 22 6 0 0.833009 5.842874 10.916216 23 6 0 2.017518 5.315268 10.389188 24 6 0 2.251096 5.347986 9.010044 25 6 0 1.300358 5.901894 8.167078 26 6 0 0.062924 9.652253 2.751871 27 6 0 1.188411 9.324846 1.997785 28 6 0 1.313918 9.798808 0.702156 29 6 0 0.353916 10.599544 0.106111 30 6 0 -0.774589 10.932304 0.847017 31 6 0 -0.898510 10.457775 2.141546 32 1 0 4.043338 11.818514 5.970435 33 1 0 0.791388 12.526651 3.469959 34 1 0 0.903435 7.945388 5.320763 35 1 0 -2.219732 8.957758 4.136420 36 1 0 -2.757695 7.022337 8.946267 37 1 0 -1.011288 6.825145 10.486084 38 1 0 0.658518 5.824690 11.985782 39 1 0 3.169616 4.939282 8.604705 40 1 0 1.474987 5.923488 7.097891 41 1 0 1.961443 8.704521 2.430858 42 1 0 0.486525 10.952854 -0.909185 43 1 0 -1.557681 11.555720 0.432484 44 1 0 -0.946331 11.045145 4.901506 45 1 0 -0.209530 10.061783 6.178115 46 1 0 -0.495498 6.482386 3.615044 47 1 0 -2.271240 6.503860 3.600362 48 1 0 -1.365560 7.427235 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728033 5.419685 0.000000 4 O 4.648882 4.244154 4.790149 0.000000 5 N 5.472189 3.864866 5.515134 2.844086 0.000000 6 N 5.994970 5.174394 6.090233 3.092179 1.352376 7 N 7.660877 5.272349 5.430609 4.465873 2.190570 8 N 2.553165 5.243653 7.420834 2.763873 4.376443 9 N 9.348778 12.642747 13.124569 8.979279 10.106281 10 C 7.270093 5.812442 5.995029 4.048881 2.083857 11 C 6.606892 3.968011 5.093437 3.781714 1.344113 12 C 4.096415 3.020744 5.802694 2.419224 1.447751 13 C 4.035562 2.883907 4.879540 1.404577 2.488657 14 C 2.848971 2.997883 5.891264 2.441397 3.846332 15 C 3.717700 3.808735 5.631633 2.954255 5.045786 16 C 1.733181 4.215369 7.178845 2.944107 4.280484 17 C 1.717969 6.319063 9.539022 4.984792 5.940543 18 C 2.539573 6.326987 8.790083 4.077339 5.343988 19 C 8.191499 11.531696 12.231695 7.950336 9.115219 20 C 3.986026 7.607240 9.481491 4.743966 6.036802 21 C 4.704242 8.680127 10.819320 6.053703 7.005883 22 C 6.078560 9.902279 11.609794 6.934477 7.904411 23 C 6.760533 10.171892 11.194807 6.736225 7.952361 24 C 6.292496 9.279569 9.908099 5.590495 7.113494 25 C 4.975475 7.967006 8.980293 4.462133 6.107166 26 C 5.265369 2.373805 3.622844 2.358976 2.975728 27 C 6.429424 3.622342 2.346947 2.646522 3.596645 28 C 7.599836 4.074698 1.344996 4.030771 4.595681 29 C 7.843841 3.614723 2.351661 4.944455 5.068261 30 C 6.924223 2.342224 3.608281 4.796056 4.646165 31 C 5.600335 1.354548 4.065421 3.685212 3.637093 32 H 8.071093 6.887236 6.619772 4.774912 3.125461 33 H 6.764381 3.341511 4.901002 4.262430 2.133119 34 H 4.125939 4.781535 5.735879 0.974340 3.240844 35 H 2.849037 2.275652 6.230996 3.357537 4.114443 36 H 2.453816 7.229872 10.617892 6.047324 6.865788 37 H 4.432297 8.684410 11.342560 6.555098 7.252267 38 H 6.777204 10.756627 12.648914 7.951269 8.742047 39 H 7.114946 9.724595 9.752563 5.779582 7.445571 40 H 4.914990 7.361362 7.988392 3.627075 5.631621 41 H 6.571572 4.511156 2.587011 2.248019 3.719240 42 H 8.878008 4.500828 2.596704 5.987904 6.030139 43 H 7.363703 2.555126 4.506594 5.765473 5.379502 44 H 4.130246 2.333365 6.147290 3.360638 2.075297 45 H 3.542400 3.868249 6.737214 2.708959 2.046090 46 H 4.208195 4.652084 5.516919 2.616575 5.170744 47 H 3.467182 4.384282 6.609444 3.938753 5.954791 48 H 4.613282 3.474298 4.914463 3.348688 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474949 6.433520 0.000000 9 N 9.131073 11.230602 7.624183 0.000000 10 C 1.320067 1.359437 5.761580 9.920831 0.000000 11 C 2.203360 1.321600 5.650863 11.285712 2.088324 12 C 2.438496 3.602091 3.345683 9.962222 3.475261 13 C 3.300264 4.376344 2.955468 9.966894 4.273122 14 C 4.630825 5.868314 2.474250 10.036393 5.727118 15 C 5.748506 6.879062 3.182190 10.375050 6.761514 16 C 4.758318 6.437561 1.302995 8.884968 6.017182 17 C 6.085874 8.072784 2.305153 7.760256 7.403922 18 C 5.283114 7.386465 1.379655 6.861988 6.590370 19 C 8.209009 10.364252 6.481943 1.159880 9.083783 20 C 5.648077 7.875402 2.463316 5.387407 6.879411 21 C 6.533253 8.783968 3.726331 4.831220 7.726659 22 C 7.240623 9.496108 4.871022 3.508737 8.328552 23 C 7.164425 9.380489 5.079471 2.595288 8.158248 24 C 6.364743 8.532744 4.247539 3.509175 7.356372 25 C 5.555527 7.741261 2.868495 4.831925 6.676574 26 C 3.991750 4.275325 4.420381 11.307531 4.588523 27 C 4.331394 4.332038 5.187060 11.480846 4.663777 28 C 5.392801 4.860970 6.538109 12.795222 5.473982 29 C 6.086654 5.317353 7.208608 13.880507 6.151032 30 C 5.850799 5.267343 6.681814 13.746672 6.093920 31 C 4.871836 4.764832 5.351198 12.525494 5.361307 32 H 2.099332 2.151403 6.395907 9.642043 1.080850 33 H 3.231524 2.148820 6.124524 12.221634 3.147901 34 H 3.268769 5.018977 1.925031 8.128764 4.392294 35 H 5.106483 6.100383 3.316502 10.930581 6.141483 36 H 6.957751 8.970590 3.347953 7.718755 8.264927 37 H 6.898754 9.103327 4.065836 5.634891 8.117163 38 H 8.059120 10.298280 5.827810 3.491496 9.117062 39 H 6.625603 8.681211 4.887635 3.492215 7.495384 40 H 5.167524 7.238825 2.525566 5.645401 6.259160 41 H 4.124584 4.412979 4.937204 10.679672 4.471867 42 H 7.022586 6.023962 8.283300 14.882931 6.958511 43 H 6.649921 5.944116 7.440707 14.656576 6.867198 44 H 3.262950 3.968441 4.036674 10.874873 4.124995 45 H 2.523224 4.196269 2.737830 9.113297 3.756670 46 H 5.645673 6.911310 3.002034 9.651270 6.644045 47 H 6.656638 7.875636 3.486532 10.576448 7.732701 48 H 6.074324 6.860944 4.184698 11.331235 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760471 2.549198 1.563820 0.000000 15 C 5.839389 3.921312 2.560319 1.535518 0.000000 16 C 5.443264 2.968094 2.521188 1.506490 2.487513 17 C 7.221037 4.774971 4.810122 3.917141 4.683915 18 C 6.669092 4.355401 4.256067 3.668841 4.359582 19 C 10.331727 8.891804 8.888471 8.909166 9.276985 20 C 7.373613 5.318900 5.260986 4.931323 5.495009 21 C 8.342024 6.338727 6.491649 6.137465 6.787022 22 C 9.213093 7.410280 7.553648 7.333920 7.902471 23 C 9.216901 7.603644 7.587295 7.527948 7.942441 24 C 8.350126 6.780045 6.569398 6.589089 6.879168 25 C 7.385804 5.594920 5.321916 5.229743 5.568073 26 C 3.218354 2.512437 1.526216 2.538110 3.003435 27 C 3.606830 3.567891 2.533198 3.629259 3.682261 28 C 4.238068 4.702646 3.806463 4.778926 4.684797 29 C 4.539330 5.064515 4.351074 5.133812 5.125900 30 C 4.231268 4.383473 3.849079 4.427615 4.658532 31 C 3.574322 3.107887 2.562985 3.125103 3.624820 32 H 3.132000 4.461947 5.200802 6.636765 7.616060 33 H 1.080474 2.854694 3.539700 4.812786 5.838528 34 H 4.377368 2.655997 1.924539 2.487250 3.074894 35 H 4.871917 2.749838 2.166450 1.092095 2.154446 36 H 8.144885 5.732936 5.869135 4.953807 5.683835 37 H 8.579865 6.488065 6.780950 6.303451 7.067000 38 H 10.040592 8.262517 8.509985 8.263265 8.882842 39 H 8.604014 7.243315 6.914103 7.064310 7.216209 40 H 6.853681 5.129630 4.619148 4.608368 4.789426 41 H 3.914872 3.808130 2.725531 3.871166 3.833133 42 H 5.362789 6.109104 5.433931 6.185443 6.093720 43 H 4.885528 5.066540 4.698368 5.102205 5.371528 44 H 2.733060 1.090353 2.190387 2.807506 4.226508 45 H 3.308902 1.090307 2.180507 2.762171 4.198937 46 H 6.024485 4.220779 2.782028 2.169588 1.092042 47 H 6.795268 4.715254 3.510884 2.171453 1.092338 48 H 5.800462 4.242324 2.824931 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734821 6.613607 5.702112 0.000000 20 C 3.596578 2.537500 1.474666 4.227527 0.000000 21 C 4.716915 3.034751 2.503540 3.719555 1.400269 22 C 5.972902 4.411612 3.775450 2.453541 2.420886 23 C 6.316406 5.202676 4.266712 1.435408 2.792119 24 C 5.538521 4.939374 3.764811 2.453733 2.421042 25 C 4.155923 3.756649 2.486864 3.720025 1.399889 26 C 3.866644 6.243113 5.748418 10.258336 6.749358 27 C 4.882135 7.240730 6.554651 10.497534 7.363630 28 C 6.137798 8.534624 7.908690 11.833300 8.745132 29 C 6.585760 8.991468 8.551211 12.879051 9.539001 30 C 5.874263 8.214334 7.955356 12.693654 9.079831 31 C 4.527889 6.848522 6.598282 11.451046 7.747309 32 H 6.813589 8.023854 7.121839 8.900255 7.202450 33 H 5.697550 7.608577 7.193676 11.236400 8.050525 34 H 2.452001 4.194244 3.174512 7.071613 3.771582 35 H 2.120065 4.267414 4.329159 9.789927 5.699100 36 H 3.489656 1.079784 2.208826 6.611451 2.940126 37 H 4.822882 2.753561 2.729251 4.584708 2.161175 38 H 6.859452 5.077057 4.648563 2.675476 3.403656 39 H 6.179954 5.875693 4.633375 2.675766 3.404001 40 H 3.778793 4.023068 2.686566 4.593500 2.150985 41 H 4.904002 7.143180 6.283066 9.739462 6.904965 42 H 7.650932 10.059269 9.629038 13.897658 10.610880 43 H 6.517920 8.773553 8.655010 13.585555 9.854570 44 H 3.355891 5.095284 4.950997 9.787800 6.059353 45 H 2.579879 3.931269 3.509415 8.029927 4.423665 46 H 2.771801 4.805588 4.202191 8.590280 5.102646 47 H 2.697380 4.501001 4.416686 9.468536 5.611695 48 H 3.440365 5.716443 5.412405 10.249472 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407535 1.386114 0.000000 26 C 8.005683 9.042175 8.997694 7.904401 6.702306 27 C 8.678491 9.580650 9.337011 8.131205 7.056153 28 C 10.061687 10.963927 10.697466 9.471490 8.420877 29 C 10.818129 11.820060 11.680446 10.509909 9.377785 30 C 10.293790 11.396291 11.419282 10.342843 9.121059 31 C 8.937349 10.064308 10.147521 9.121744 7.867534 32 H 7.961007 8.394953 8.119208 7.370149 6.881538 33 H 9.047387 10.006065 10.068921 9.184581 8.136914 34 H 5.091063 5.977844 5.817873 4.708873 3.526319 35 H 6.793407 8.061474 8.385650 7.534652 6.162430 36 H 2.942678 4.262041 5.272453 5.281621 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872756 3.390709 2.142400 1.083569 41 H 8.238499 9.025724 8.650156 7.391611 6.418408 42 H 11.896117 12.886895 12.719259 11.529066 10.418880 43 H 11.021557 12.176232 12.282558 11.252434 9.997903 44 H 6.996635 8.149012 8.469388 7.717593 6.493427 45 H 5.341920 6.429283 6.724752 6.024483 4.851846 46 H 6.461394 7.448559 7.318910 6.159275 4.927787 47 H 6.817027 7.974646 8.117534 7.145084 5.828685 48 H 7.844013 8.946142 8.937910 7.824524 6.542461 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558376 5.490987 6.267672 7.034772 7.088526 33 H 3.050979 3.546333 3.921083 3.901358 3.445875 34 H 3.196726 3.609196 4.993515 5.876999 5.634877 35 H 2.758590 4.040291 4.998822 5.055939 4.099689 36 H 7.296773 8.315931 9.604801 10.031297 9.209691 37 H 8.304488 9.118026 10.486873 11.128958 10.480286 38 H 10.013495 10.596790 11.980959 12.806975 12.337488 39 H 8.131378 8.173723 9.460914 10.592113 10.566684 40 H 5.897924 6.136974 7.479939 8.485712 8.319992 41 H 2.146071 1.081635 2.145964 3.402897 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753121 3.993513 4.929161 4.988489 4.059694 45 H 3.461372 4.469057 5.690007 6.121756 5.431179 46 H 3.332411 3.678404 4.770488 5.475866 5.248013 47 H 4.010067 4.742932 5.666537 5.989647 5.425127 48 H 2.668695 3.205908 3.956530 4.270611 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397957 0.000000 33 H 2.983401 4.162813 0.000000 34 H 4.434694 5.028138 4.942266 0.000000 35 H 2.824040 7.125559 4.716780 3.490234 0.000000 36 H 7.846211 8.838153 8.537179 5.234519 5.212475 37 H 9.101649 8.418674 9.218612 5.621535 6.806365 38 H 10.990850 9.141517 10.837581 6.998559 8.928209 39 H 9.422093 7.417992 9.465186 4.995651 8.072100 40 H 7.124507 6.528317 7.565115 2.751897 5.623883 41 H 3.367036 5.153625 4.130065 3.169734 4.522753 42 H 3.386796 7.792911 4.663334 6.930434 6.063198 43 H 2.135623 7.880950 3.960693 6.556436 4.572402 44 H 2.822175 5.161153 2.695154 3.633993 2.562049 45 H 4.114048 4.606096 3.796250 2.540251 3.070555 46 H 4.258795 7.390749 6.181445 2.647049 3.061418 47 H 4.432379 8.587007 6.758011 3.887975 2.512295 48 H 3.076400 7.833017 5.641092 3.742172 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726893 2.457286 0.000000 39 H 6.291963 4.957421 4.303631 0.000000 40 H 4.747585 4.298185 4.956597 2.472027 0.000000 41 H 8.218915 8.789530 10.064175 7.331651 5.454538 42 H 11.095218 12.212026 13.878322 11.570485 9.507095 43 H 9.719882 11.124376 13.085676 11.528650 9.238331 44 H 5.985325 7.000009 8.945146 8.242346 6.076040 45 H 4.836740 5.447682 7.241233 6.599014 4.561697 46 H 5.816445 6.898892 8.475469 6.380513 4.040471 47 H 5.392973 7.007415 8.908424 7.556075 5.157883 48 H 6.714267 8.125769 9.936619 8.085501 5.700039 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476357 5.985460 4.539449 0.000000 45 H 4.538416 7.176930 6.087826 1.771893 0.000000 46 H 3.518058 6.435689 6.082404 4.762038 4.411712 47 H 4.911848 6.909040 6.005490 4.906285 4.853275 48 H 3.563992 5.171795 4.573262 4.423876 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651058413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226491663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000008 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3651 3511. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3651 3511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000000032 0.000001986 0.000001358 2 9 0.000000451 0.000001739 0.000001259 3 9 -0.000001495 -0.000000620 -0.000000732 4 8 -0.000000659 -0.000000818 -0.000000069 5 7 0.000001760 -0.000000177 -0.000000126 6 7 0.000001360 -0.000001280 -0.000000397 7 7 0.000002435 -0.000001097 -0.000000197 8 7 0.000000299 0.000000354 0.000000686 9 7 0.000000006 -0.000002993 -0.000001864 10 6 0.000002307 -0.000001695 -0.000000814 11 6 0.000001638 -0.000000769 -0.000000084 12 6 0.000000549 0.000000414 0.000000897 13 6 0.000000043 0.000000338 0.000000250 14 6 -0.000000889 0.000001091 0.000000125 15 6 -0.000001613 0.000001439 0.000000348 16 6 -0.000000406 0.000001130 0.000000695 17 6 0.000000393 0.000001465 0.000001130 18 6 -0.000000084 0.000000396 -0.000000249 19 6 -0.000000649 -0.000002489 -0.000002304 20 6 0.000000070 -0.000000247 -0.000000453 21 6 0.000000264 -0.000000464 0.000000120 22 6 0.000000770 -0.000000827 -0.000000399 23 6 0.000000277 -0.000001727 -0.000000933 24 6 -0.000000452 -0.000002166 -0.000000804 25 6 -0.000000792 -0.000000679 -0.000000723 26 6 -0.000000472 0.000000667 0.000000166 27 6 -0.000001058 0.000000018 -0.000000053 28 6 -0.000001181 0.000000294 -0.000000576 29 6 -0.000000727 0.000000510 0.000000327 30 6 -0.000000431 0.000001245 0.000001050 31 6 0.000000025 0.000001285 0.000000677 32 1 0.000002281 -0.000002462 -0.000001074 33 1 0.000001688 -0.000000061 0.000000442 34 1 -0.000000482 -0.000000133 -0.000000578 35 1 -0.000000147 0.000001761 0.000001090 36 1 0.000000377 0.000001487 0.000000964 37 1 0.000001013 0.000000152 0.000000252 38 1 0.000000914 -0.000001013 -0.000000536 39 1 -0.000001035 -0.000002220 -0.000001675 40 1 -0.000001069 -0.000001065 -0.000000785 41 1 -0.000000969 -0.000000737 -0.000000628 42 1 -0.000001065 0.000000725 0.000000284 43 1 -0.000000043 0.000001905 0.000001113 44 1 0.000001582 0.000000986 0.000000886 45 1 0.000001289 0.000000198 0.000000352 46 1 -0.000001998 0.000000643 0.000000102 47 1 -0.000002052 0.000001971 0.000000827 48 1 -0.000001988 0.000001542 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000780 RMS 0.000000161 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= 6.55D-11 DEPred=-7.78D-11 R=-8.42D-01 Trust test=-8.42D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00073 0.00130 0.00228 0.00312 Eigenvalues --- 0.00430 0.00689 0.00777 0.00832 0.01131 Eigenvalues --- 0.01233 0.01271 0.01490 0.01595 0.01668 Eigenvalues --- 0.01792 0.01876 0.02005 0.02030 0.02056 Eigenvalues --- 0.02135 0.02143 0.02167 0.02196 0.02217 Eigenvalues --- 0.02245 0.02341 0.02374 0.02408 0.02636 Eigenvalues --- 0.02903 0.03076 0.03451 0.03762 0.04011 Eigenvalues --- 0.04265 0.04571 0.04696 0.04969 0.05223 Eigenvalues --- 0.05364 0.05458 0.05930 0.06228 0.06442 Eigenvalues --- 0.07070 0.07417 0.08116 0.08306 0.09237 Eigenvalues --- 0.10380 0.10497 0.11840 0.12573 0.13076 Eigenvalues --- 0.13736 0.13931 0.14311 0.14930 0.15108 Eigenvalues --- 0.15270 0.15486 0.15644 0.15779 0.15964 Eigenvalues --- 0.16215 0.16657 0.16956 0.18590 0.19101 Eigenvalues --- 0.19585 0.20297 0.20569 0.21081 0.21953 Eigenvalues --- 0.22128 0.22272 0.22376 0.22744 0.23187 Eigenvalues --- 0.23708 0.23958 0.24424 0.24924 0.25677 Eigenvalues --- 0.26190 0.26613 0.28388 0.28415 0.29104 Eigenvalues --- 0.29503 0.29889 0.31213 0.31606 0.32125 Eigenvalues --- 0.33581 0.33966 0.34164 0.34523 0.34666 Eigenvalues --- 0.34777 0.34892 0.35017 0.35332 0.35465 Eigenvalues --- 0.35577 0.35613 0.35648 0.35779 0.36076 Eigenvalues --- 0.36396 0.36596 0.37102 0.37870 0.38589 Eigenvalues --- 0.39577 0.40245 0.41491 0.42075 0.42929 Eigenvalues --- 0.43446 0.44520 0.44977 0.46107 0.46670 Eigenvalues --- 0.47483 0.48281 0.48970 0.49348 0.49586 Eigenvalues --- 0.51299 0.51955 0.53125 0.53751 0.54941 Eigenvalues --- 0.59493 0.61964 1.26034 Eigenvalue 1 is 4.29D-10 Eigenvector: D75 D76 D63 D67 D65 1 0.26666 0.25494 -0.22950 -0.21743 -0.21563 D73 D74 D60 D52 D62 1 0.20163 0.18991 0.17849 -0.17697 0.17234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-1.52307074D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.78059 0.32210 -0.12081 -0.00079 0.01891 Iteration 1 RMS(Cart)= 0.00006378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 -0.00001 0.00000 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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2.04360 D51 -1.06621 0.00000 0.00000 0.00000 0.00000 -1.06620 D52 -2.13093 0.00000 0.00000 -0.00001 -0.00001 -2.13093 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00724 0.00000 0.00000 0.00003 0.00003 1.00727 D55 3.10365 0.00000 0.00000 0.00003 0.00003 3.10368 D56 -1.08913 0.00000 0.00000 0.00003 0.00003 -1.08909 D57 -1.13136 0.00000 0.00000 0.00003 0.00003 -1.13133 D58 0.96505 0.00000 0.00000 0.00003 0.00003 0.96508 D59 3.05546 0.00000 0.00000 0.00003 0.00003 3.05549 D60 3.08521 0.00000 0.00000 0.00003 0.00003 3.08524 D61 -1.10157 0.00000 0.00000 0.00003 0.00003 -1.10154 D62 0.98884 0.00000 0.00000 0.00003 0.00003 0.98887 D63 2.36969 0.00000 -0.00001 -0.00007 -0.00008 2.36961 D64 -0.78757 0.00000 -0.00001 -0.00005 -0.00006 -0.78763 D65 -1.76449 0.00000 -0.00001 -0.00007 -0.00008 -1.76457 D66 1.36143 0.00000 -0.00001 -0.00005 -0.00006 1.36138 D67 0.30966 0.00000 -0.00001 -0.00006 -0.00007 0.30959 D68 -2.84760 0.00000 -0.00001 -0.00005 -0.00005 -2.84765 D69 -0.01466 0.00000 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0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10972 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00000 3.10882 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 -0.00001 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.146426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992818 7.928383 6.677998 2 9 0 -2.006147 10.812776 2.835718 3 9 0 2.412829 9.468104 0.000670 4 8 0 1.072964 8.393340 4.472265 5 7 0 1.117092 11.170534 5.083939 6 7 0 2.152896 10.907426 5.912671 7 7 0 2.697845 12.553123 4.460834 8 7 0 -0.511528 7.358154 6.486435 9 7 0 3.790054 4.280627 11.977647 10 6 0 3.071607 11.761070 5.500560 11 6 0 1.462101 12.146997 4.227126 12 6 0 -0.104726 10.396374 5.145719 13 6 0 -0.064373 9.169141 4.193997 14 6 0 -1.365300 8.319906 4.372670 15 6 0 -1.374313 7.104757 3.433975 16 6 0 -1.499566 7.859699 5.800847 17 6 0 -2.209177 7.235960 8.041037 18 6 0 -0.890977 7.007028 7.765568 19 6 0 2.997933 4.743108 11.267733 20 6 0 0.109636 6.428516 8.681396 21 6 0 -0.108213 6.397996 10.064280 22 6 0 0.833038 5.842893 10.916219 23 6 0 2.017504 5.315207 10.389177 24 6 0 2.251049 5.347867 9.010025 25 6 0 1.300318 5.901801 8.167065 26 6 0 0.062938 9.652247 2.751869 27 6 0 1.188435 9.324854 1.997790 28 6 0 1.313939 9.798810 0.702160 29 6 0 0.353929 10.599529 0.106104 30 6 0 -0.774586 10.932275 0.847002 31 6 0 -0.898506 10.457752 2.141535 32 1 0 4.043277 11.818642 5.970431 33 1 0 0.791313 12.526676 3.469951 34 1 0 0.903459 7.945393 5.320764 35 1 0 -2.219712 8.957739 4.136403 36 1 0 -2.757660 7.022484 8.946315 37 1 0 -1.011218 6.825250 10.486103 38 1 0 0.658573 5.824753 11.985790 39 1 0 3.169535 4.939099 8.604675 40 1 0 1.474922 5.923352 7.097874 41 1 0 1.961476 8.704546 2.430870 42 1 0 0.486538 10.952836 -0.909193 43 1 0 -1.557683 11.555678 0.432462 44 1 0 -0.946359 11.045126 4.901501 45 1 0 -0.209537 10.061785 6.178111 46 1 0 -0.495472 6.482354 3.615100 47 1 0 -2.271212 6.503849 3.600361 48 1 0 -1.365481 7.427190 2.390410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904728 0.000000 3 F 8.728028 5.419685 0.000000 4 O 4.648873 4.244159 4.790149 0.000000 5 N 5.472104 3.864855 5.515145 2.844099 0.000000 6 N 5.994897 5.174383 6.090235 3.092192 1.352373 7 N 7.660788 5.272319 5.430620 4.465889 2.190569 8 N 2.553166 5.243666 7.420843 2.763893 4.376487 9 N 9.348784 12.642776 13.124581 8.979294 10.106372 10 C 7.270013 5.812420 5.995037 4.048897 2.083851 11 C 6.606797 3.967984 5.093454 3.781727 1.344113 12 C 4.096332 3.020744 5.802697 2.419223 1.447749 13 C 4.035534 2.883911 4.879539 1.404577 2.488660 14 C 2.848972 2.997884 5.891265 2.441402 3.846330 15 C 3.717741 3.808744 5.631647 2.954261 5.045792 16 C 1.733180 4.215362 7.178848 2.944115 4.280477 17 C 1.717969 6.319033 9.539021 4.984788 5.940486 18 C 2.539574 6.326985 8.790089 4.077347 5.343992 19 C 8.191504 11.531720 12.231706 7.950350 9.115299 20 C 3.986028 7.607248 9.481498 4.743976 6.036837 21 C 4.704246 8.680123 10.819309 6.053693 7.005875 22 C 6.078565 9.902283 11.609785 6.934470 7.904425 23 C 6.760537 10.171911 11.194816 6.736238 7.952430 24 C 6.292500 9.279602 9.908128 5.590532 7.113611 25 C 4.975477 7.967035 8.980323 4.462174 6.107273 26 C 5.265343 2.373809 3.622843 2.358976 2.975733 27 C 6.429413 3.622345 2.346945 2.646522 3.596656 28 C 7.599822 4.074698 1.344996 4.030770 4.595689 29 C 7.843821 3.614723 2.351661 4.944456 5.068265 30 C 6.924192 2.342224 3.608281 4.796058 4.646165 31 C 5.600299 1.354548 4.065420 3.685213 3.637092 32 H 8.071022 6.887214 6.619776 4.774930 3.125455 33 H 6.764281 3.341480 4.901029 4.262444 2.133122 34 H 4.125935 4.781542 5.735874 0.974340 3.240873 35 H 2.849030 2.275644 6.230987 3.357539 4.114431 36 H 2.453816 7.229833 10.617889 6.047317 6.865709 37 H 4.432303 8.684391 11.342535 6.555072 7.252212 38 H 6.777209 10.756622 12.648894 7.951251 8.742033 39 H 7.114949 9.724640 9.752610 5.779637 7.445729 40 H 4.914992 7.361405 7.988444 3.627152 5.631776 41 H 6.571571 4.511160 2.587009 2.248021 3.719254 42 H 8.877989 4.500827 2.596705 5.987905 6.030142 43 H 7.363667 2.555124 4.506593 5.765475 5.379498 44 H 4.130136 2.333365 6.147299 3.360637 2.075293 45 H 3.542308 3.868254 6.737213 2.708953 2.046089 46 H 4.208216 4.652111 5.516976 2.616599 5.170771 47 H 3.467256 4.384267 6.609450 3.938770 5.954793 48 H 4.613332 3.474327 4.914450 3.348669 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.475007 6.433571 0.000000 9 N 9.131192 11.230742 7.624185 0.000000 10 C 1.320066 1.359439 5.761638 9.920980 0.000000 11 C 2.203361 1.321598 5.650903 11.285819 2.088321 12 C 2.438493 3.602087 3.345712 9.962274 3.475255 13 C 3.300266 4.376343 2.955486 9.966915 4.273122 14 C 4.630828 5.868308 2.474247 10.036390 5.727119 15 C 5.748515 6.879070 3.182157 10.375005 6.761525 16 C 4.758321 6.437555 1.302995 8.884970 6.017183 17 C 6.085827 8.072728 2.305153 7.760262 7.403873 18 C 5.283133 7.386479 1.379656 6.861991 6.590390 19 C 8.209116 10.364374 6.481943 1.159881 9.083914 20 C 5.648131 7.875454 2.463316 5.387409 6.879471 21 C 6.533255 8.783971 3.726330 4.831223 7.726665 22 C 7.240650 9.496140 4.871022 3.508739 8.328588 23 C 7.164520 9.380594 5.079472 2.595289 8.158362 24 C 6.364898 8.532905 4.247540 3.509176 7.356551 25 C 5.555669 7.741402 2.868496 4.831928 6.676732 26 C 3.991750 4.275322 4.420391 11.307549 4.588521 27 C 4.331398 4.332046 5.187072 11.480862 4.663783 28 C 5.392801 4.860974 6.538117 12.795237 5.473984 29 C 6.086650 5.317344 7.208617 13.880526 6.151025 30 C 5.850792 5.267324 6.681822 13.746695 6.093907 31 C 4.871830 4.764816 5.351207 12.525516 5.361295 32 H 2.099331 2.151402 6.395972 9.642221 1.080850 33 H 3.231526 2.148816 6.124556 12.221728 3.147898 34 H 3.268805 5.019011 1.925052 8.128778 4.392332 35 H 5.106477 6.100361 3.316507 10.930589 6.141469 36 H 6.957681 8.970509 3.347953 7.718764 8.264852 37 H 6.898700 9.103271 4.065836 5.634893 8.117107 38 H 8.059115 10.298278 5.827809 3.491499 9.117061 39 H 6.625811 8.681432 4.887637 3.492215 7.495626 40 H 5.167722 7.239018 2.525570 5.645402 6.259375 41 H 4.124592 4.412996 4.937219 10.679686 4.471881 42 H 7.022580 6.023951 8.283307 14.882950 6.958502 43 H 6.649911 5.944089 7.440715 14.656601 6.867177 44 H 3.262945 3.968433 4.036689 10.874921 4.124985 45 H 2.523223 4.196269 2.737860 9.113349 3.756667 46 H 5.645701 6.911351 3.001974 9.651192 6.644084 47 H 6.656651 7.875637 3.486510 10.576416 7.732713 48 H 6.074318 6.860938 4.184665 11.331174 6.938537 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346467 1.553546 0.000000 14 C 4.760462 2.549190 1.563821 0.000000 15 C 5.839393 3.921309 2.560324 1.535518 0.000000 16 C 5.443251 2.968079 2.521187 1.506488 2.487510 17 C 7.220975 4.774914 4.810104 3.917140 4.683933 18 C 6.669094 4.355395 4.256069 3.668840 4.359571 19 C 10.331820 8.891848 8.888489 8.909163 9.276944 20 C 7.373649 5.318915 5.260994 4.931319 5.494982 21 C 8.342018 6.338713 6.491640 6.137461 6.787006 22 C 9.213111 7.410281 7.553645 7.333915 7.902447 23 C 9.216979 7.603682 7.587311 7.527944 7.942402 24 C 8.350253 6.780115 6.569433 6.589086 6.879117 25 C 7.385916 5.594986 5.321951 5.229741 5.568024 26 C 3.218356 2.512440 1.526215 2.538108 3.003442 27 C 3.606843 3.567895 2.533199 3.629261 3.682273 28 C 4.238079 4.702649 3.806461 4.778925 4.684809 29 C 4.539330 5.064519 4.351075 5.133811 5.125912 30 C 4.231259 4.383477 3.849080 4.427613 4.658540 31 C 3.574311 3.107890 2.562985 3.125099 3.624826 32 H 3.131997 4.461942 5.200804 6.636769 7.616075 33 H 1.080474 2.854692 3.539700 4.812774 5.838530 34 H 4.377396 2.656009 1.924542 2.487249 3.074880 35 H 4.871893 2.749829 2.166448 1.092096 2.154448 36 H 8.144799 5.732863 5.869111 4.953806 5.683863 37 H 8.579808 6.488017 6.780926 6.303447 7.066999 38 H 10.040582 8.262500 8.509972 8.263258 8.882824 39 H 8.604189 7.243412 6.914153 7.064308 7.216147 40 H 6.853840 5.129730 4.619208 4.608370 4.789365 41 H 3.914892 3.808133 2.725532 3.871172 3.833149 42 H 5.362789 6.109108 5.433931 6.185442 6.093733 43 H 4.885511 5.066543 4.698369 5.102202 5.371536 44 H 2.733053 1.090353 2.190384 2.807490 4.226498 45 H 3.308901 1.090307 2.180503 2.762163 4.198928 46 H 6.024520 4.220785 2.782049 2.169588 1.092042 47 H 6.795261 4.715247 3.510887 2.171452 1.092338 48 H 5.800459 4.242321 2.824925 2.174005 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734822 6.613613 5.702115 0.000000 20 C 3.596579 2.537502 1.474667 4.227529 0.000000 21 C 4.716916 3.034756 2.503541 3.719556 1.400270 22 C 5.972904 4.411619 3.775452 2.453540 2.420888 23 C 6.316407 5.202681 4.266714 1.435409 2.792120 24 C 5.538523 4.939378 3.764813 2.453734 2.421043 25 C 4.155924 3.756650 2.486866 3.720028 1.399890 26 C 3.866641 6.243096 5.748418 10.258352 6.749364 27 C 4.882137 7.240724 6.554657 10.497548 7.363638 28 C 6.137798 8.534616 7.908693 11.833312 8.745138 29 C 6.585758 8.991456 8.551212 12.879068 9.539007 30 C 5.874257 8.214313 7.955354 12.693672 9.079836 31 C 4.527882 6.848499 6.598280 11.451064 7.747314 32 H 6.813596 8.023813 7.121868 8.900412 7.202522 33 H 5.697532 7.608511 7.193673 11.236480 8.050552 34 H 2.452009 4.194244 3.174522 7.071625 3.771593 35 H 2.120065 4.267412 4.329162 9.789934 5.699105 36 H 3.489656 1.079784 2.208825 6.611459 2.940130 37 H 4.822883 2.753568 2.729252 4.584708 2.161175 38 H 6.859452 5.077063 4.648565 2.675475 3.403657 39 H 6.179956 5.875696 4.633378 2.675768 3.404003 40 H 3.778796 4.023070 2.686568 4.593502 2.150987 41 H 4.904011 7.143183 6.283077 9.739475 6.904976 42 H 7.650930 10.059257 9.629040 13.897674 10.610886 43 H 6.517913 8.773529 8.655007 13.585574 9.854575 44 H 3.355862 5.095208 4.950978 9.787839 6.059358 45 H 2.579861 3.931201 3.509404 8.029971 4.423680 46 H 2.771782 4.805583 4.202153 8.590206 5.102588 47 H 2.697389 4.501048 4.416694 9.468510 5.611687 48 H 3.440366 5.716465 5.412394 10.249416 6.538335 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407627 1.399709 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414455 2.789206 2.407536 1.386115 0.000000 26 C 8.005672 9.042170 8.997706 7.904432 6.702336 27 C 8.678482 9.580643 9.337023 8.131237 7.056186 28 C 10.061676 10.963920 10.697476 9.471520 8.420906 29 C 10.818120 11.820055 11.680459 10.509940 9.377814 30 C 10.293782 11.396289 11.419296 10.342873 9.121087 31 C 8.937341 10.064306 10.147536 9.121775 7.867562 32 H 7.961022 8.395000 8.119344 7.370356 6.881717 33 H 9.047377 10.006078 10.068988 9.184691 8.137010 34 H 5.091056 5.977840 5.817885 4.708905 3.526357 35 H 6.793411 8.061480 8.385656 7.534658 6.162435 36 H 2.942685 4.262050 5.272460 5.281625 4.281396 37 H 1.084389 2.133379 3.385673 3.873481 3.402043 38 H 2.146805 1.083858 2.157662 3.408603 3.873039 39 H 3.873301 3.408708 2.157099 1.083982 2.147619 40 H 3.395758 3.872757 3.390710 2.142400 1.083569 41 H 8.238491 9.025717 8.650168 7.391646 6.418445 42 H 11.896108 12.886890 12.719271 11.529096 10.418908 43 H 11.021549 12.176231 12.282574 11.252464 9.997929 44 H 6.996613 8.149007 8.469419 7.717652 6.493479 45 H 5.341902 6.429283 6.724789 6.024553 4.851913 46 H 6.461346 7.448502 7.318838 6.159192 4.927706 47 H 6.817038 7.974648 8.117510 7.145040 5.828642 48 H 7.843993 8.946110 8.937859 7.824460 6.542403 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385295 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443038 2.785959 2.380685 1.390394 0.000000 31 C 1.394890 2.378958 2.720462 2.394091 1.384321 32 H 5.558373 5.490990 6.267670 7.034761 7.088510 33 H 3.050986 3.546354 3.921105 3.901368 3.445869 34 H 3.196725 3.609194 4.993511 5.876998 5.634878 35 H 2.758580 4.040285 4.998811 5.055928 4.099676 36 H 7.296751 8.315922 9.604790 10.031279 9.209664 37 H 8.304463 9.118002 10.486847 11.128935 10.480264 38 H 10.013480 10.596772 11.980940 12.806960 12.337476 39 H 8.131424 8.173771 9.460960 10.592158 10.566728 40 H 5.897976 6.137031 7.479989 8.485759 8.320036 41 H 2.146072 1.081634 2.145962 3.402897 3.867486 42 H 3.908240 3.404928 2.147749 1.083161 2.162192 43 H 3.410148 3.868849 3.377209 2.162173 1.083382 44 H 2.753127 3.993521 4.929170 4.988500 4.059705 45 H 3.461372 4.469057 5.690006 6.121759 5.431184 46 H 3.332448 3.678456 4.770541 5.475917 5.248054 47 H 4.010063 4.742938 5.666537 5.989640 5.425112 48 H 2.668692 3.205896 3.956522 4.270616 3.875164 31 32 33 34 35 31 C 0.000000 32 H 6.397944 0.000000 33 H 2.983392 4.162809 0.000000 34 H 4.434695 5.028179 4.942291 0.000000 35 H 2.824026 7.125550 4.716751 3.490237 0.000000 36 H 7.846181 8.838086 8.537089 5.234517 5.212471 37 H 9.101626 8.418621 9.218556 5.621516 6.806369 38 H 10.990838 9.141524 10.837568 6.998546 8.928214 39 H 9.422137 7.418274 9.465340 4.995696 8.072107 40 H 7.124552 6.528554 7.565252 2.751970 5.623890 41 H 3.367037 5.153638 4.130091 3.169732 4.522751 42 H 3.386796 7.792896 4.663342 6.930433 6.063187 43 H 2.135623 7.880927 3.960677 6.556438 4.572389 44 H 2.822182 5.161144 2.695149 3.634000 2.562028 45 H 4.114051 4.606094 3.796250 2.540259 3.070553 46 H 4.258828 7.390791 6.181481 2.647032 3.061420 47 H 4.432364 8.587027 6.757996 3.887978 2.512284 48 H 3.076412 7.833012 5.641093 3.742138 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336645 0.000000 38 H 4.726903 2.457286 0.000000 39 H 6.291967 4.957422 4.303632 0.000000 40 H 4.747587 4.298188 4.956599 2.472027 0.000000 41 H 8.218917 8.789508 10.064157 7.331703 5.454604 42 H 11.095202 12.212003 13.878306 11.570531 9.507141 43 H 9.719849 11.124355 13.085666 11.528694 9.238372 44 H 5.985230 6.999954 8.945125 8.242430 6.076120 45 H 4.836655 5.447628 7.241214 6.599110 4.561797 46 H 5.816449 6.898859 8.475417 6.380420 4.040377 47 H 5.393036 7.007448 8.908436 7.556013 5.157819 48 H 6.714300 8.125766 9.936594 8.085422 5.699968 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950462 2.518392 0.000000 44 H 4.476364 5.985471 4.539458 0.000000 45 H 4.538415 7.176933 6.087832 1.771892 0.000000 46 H 3.518114 6.435742 6.082442 4.762039 4.411701 47 H 4.911866 6.909034 6.005471 4.906262 4.853268 48 H 3.563975 5.171802 4.573283 4.423879 4.756467 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729689 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4639080899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4214514324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000038 0.000028 -0.000027 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3429 1990. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000010 0.000001782 0.000001600 2 9 0.000000919 0.000001237 0.000001144 3 9 -0.000001416 -0.000000680 -0.000000750 4 8 -0.000001246 -0.000000902 0.000000381 5 7 -0.000000500 -0.000000622 -0.000002348 6 7 0.000001848 -0.000000322 0.000000252 7 7 0.000003379 -0.000001541 0.000002322 8 7 0.000000613 0.000000937 0.000000749 9 7 -0.000001248 -0.000001598 -0.000002864 10 6 0.000005711 -0.000000932 -0.000001897 11 6 0.000000566 -0.000000958 -0.000000630 12 6 -0.000000301 0.000000788 0.000001282 13 6 -0.000000257 -0.000000916 0.000000505 14 6 -0.000000995 0.000000955 -0.000000726 15 6 -0.000001141 0.000001167 0.000000254 16 6 0.000000034 0.000001234 0.000001392 17 6 0.000000022 0.000001490 0.000001623 18 6 0.000000559 0.000000550 -0.000001285 19 6 0.000000459 -0.000004426 -0.000001832 20 6 0.000000031 -0.000000514 -0.000000105 21 6 0.000001184 -0.000000798 -0.000000086 22 6 -0.000000393 -0.000000268 -0.000000884 23 6 0.000000753 -0.000001340 -0.000000809 24 6 -0.000001103 -0.000001818 -0.000001239 25 6 -0.000000687 -0.000000798 0.000000377 26 6 -0.000001109 0.000001998 -0.000000472 27 6 -0.000001869 0.000000013 0.000000757 28 6 -0.000001250 0.000001123 -0.000002098 29 6 -0.000000489 -0.000000011 0.000000834 30 6 -0.000000257 0.000001005 0.000001509 31 6 0.000000788 0.000001325 0.000000871 32 1 0.000002456 -0.000002523 -0.000000930 33 1 0.000001391 -0.000000601 0.000000506 34 1 -0.000000746 -0.000000023 -0.000000770 35 1 0.000000009 0.000001253 0.000001179 36 1 0.000000315 0.000001245 0.000000907 37 1 0.000000883 0.000000123 0.000000206 38 1 0.000000928 -0.000001130 -0.000000581 39 1 -0.000000976 -0.000002035 -0.000001599 40 1 -0.000001206 -0.000000894 -0.000000861 41 1 -0.000000895 -0.000001039 -0.000000463 42 1 -0.000000996 0.000000622 0.000000271 43 1 -0.000000131 0.000001963 0.000001132 44 1 0.000001214 0.000001052 0.000000900 45 1 0.000001369 0.000000269 0.000000488 46 1 -0.000002006 0.000000711 0.000000011 47 1 -0.000002113 0.000001891 0.000000918 48 1 -0.000002112 0.000001958 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005711 RMS 0.000001318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002865 RMS 0.000000563 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 1.89D-10 DEPred=-5.15D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00154 0.00190 0.00384 0.00410 Eigenvalues --- 0.00513 0.00707 0.00776 0.01010 0.01168 Eigenvalues --- 0.01334 0.01416 0.01616 0.01639 0.01827 Eigenvalues --- 0.01880 0.01912 0.01937 0.02015 0.02042 Eigenvalues --- 0.02101 0.02159 0.02178 0.02223 0.02237 Eigenvalues --- 0.02252 0.02311 0.02382 0.02534 0.02606 Eigenvalues --- 0.02913 0.03031 0.03478 0.03773 0.03983 Eigenvalues --- 0.04589 0.04607 0.04685 0.04839 0.05269 Eigenvalues --- 0.05367 0.05575 0.05652 0.05945 0.06494 Eigenvalues --- 0.07284 0.07685 0.08036 0.08113 0.09708 Eigenvalues --- 0.10060 0.11206 0.12020 0.12437 0.13141 Eigenvalues --- 0.13772 0.13968 0.14186 0.14742 0.15096 Eigenvalues --- 0.15413 0.15533 0.15719 0.15818 0.16131 Eigenvalues --- 0.16354 0.16789 0.17694 0.18390 0.18742 Eigenvalues --- 0.19389 0.20097 0.20919 0.21513 0.21949 Eigenvalues --- 0.22063 0.22250 0.22458 0.22829 0.23227 Eigenvalues --- 0.23453 0.24071 0.24143 0.24766 0.26169 Eigenvalues --- 0.26346 0.27470 0.27634 0.28495 0.29001 Eigenvalues --- 0.29398 0.29892 0.31825 0.32020 0.33369 Eigenvalues --- 0.33663 0.34016 0.34294 0.34538 0.34776 Eigenvalues --- 0.35006 0.35121 0.35302 0.35367 0.35449 Eigenvalues --- 0.35576 0.35646 0.35740 0.35938 0.36007 Eigenvalues --- 0.36693 0.37002 0.37858 0.38082 0.38698 Eigenvalues --- 0.39587 0.40444 0.42075 0.42559 0.43020 Eigenvalues --- 0.43931 0.44775 0.45425 0.45824 0.47091 Eigenvalues --- 0.47477 0.47932 0.48445 0.48736 0.49516 Eigenvalues --- 0.51274 0.51890 0.52586 0.53538 0.57952 Eigenvalues --- 0.59487 0.62385 1.26099 Eigenvalue 1 is 1.27D-09 Eigenvector: D18 D19 D17 D76 D13 1 -0.30305 -0.28341 -0.26448 0.21180 0.19279 D75 D15 D31 D16 D63 1 0.18461 -0.17833 -0.17274 -0.15869 -0.15731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-1.50898877D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.19184 0.52091 0.15397 0.13366 -0.00038 Iteration 1 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 -0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 -0.00001 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55561 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00001 2.49747 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14438 0.00000 0.00000 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86047 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93141 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00001 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00001 0.00000 1.92947 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91493 0.00000 0.00001 0.00000 0.00001 1.91494 A25 1.90813 0.00000 -0.00001 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92755 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A28 1.92661 0.00000 0.00000 0.00001 0.00001 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91481 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 -0.00001 -0.00001 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00001 1.89674 A38 1.89079 0.00000 0.00000 0.00001 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15174 0.00000 0.00000 -0.00001 -0.00001 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 -0.00001 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 A74 2.13831 0.00000 0.00000 0.00000 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 -0.00001 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14769 A84 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14158 A85 3.14184 0.00000 -0.00002 0.00000 -0.00002 3.14182 D1 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D2 3.12759 0.00000 -0.00002 -0.00001 -0.00002 3.12757 D3 0.00805 0.00000 0.00000 -0.00001 -0.00001 0.00805 D4 -3.11317 0.00000 0.00001 0.00000 0.00000 -3.11317 D5 1.26611 0.00000 -0.00002 0.00000 -0.00001 1.26610 D6 -0.84719 0.00000 -0.00002 0.00000 -0.00002 -0.84722 D7 -2.94832 0.00000 -0.00002 0.00001 -0.00001 -2.94833 D8 0.00503 0.00000 0.00000 -0.00001 -0.00001 0.00502 D9 3.08677 0.00000 0.00000 0.00002 0.00002 3.08679 D10 -0.00601 0.00000 0.00000 0.00002 0.00002 -0.00599 D11 -3.13994 0.00000 0.00000 -0.00002 -0.00002 -3.13996 D12 -3.08142 0.00000 0.00000 -0.00002 -0.00002 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0.00001 3.13923 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00001 0.00001 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14150 0.00000 0.00000 0.00000 -0.00001 -3.14151 D94 0.00330 0.00000 0.00000 -0.00001 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13836 0.00000 0.00000 -0.00001 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 0.00000 -0.00002 -0.00002 -3.10974 D102 0.02731 0.00000 0.00000 -0.00001 -0.00001 0.02731 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00001 0.00001 -0.02202 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10883 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00002 0.00002 3.13913 D110 -0.00047 0.00000 0.00000 0.00002 0.00001 -0.00046 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D114 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00069 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13173 0.00000 0.00001 0.00000 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00874 0.00000 0.00001 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.880413D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992843 7.928277 6.677971 2 9 0 -2.006101 10.812825 2.835755 3 9 0 2.412785 9.467982 0.000650 4 8 0 1.072972 8.393350 4.472290 5 7 0 1.117109 11.170571 5.083908 6 7 0 2.152958 10.907455 5.912585 7 7 0 2.697809 12.553211 4.460783 8 7 0 -0.511515 7.358204 6.486463 9 7 0 3.790015 4.280572 11.977647 10 6 0 3.071637 11.761131 5.500460 11 6 0 1.462053 12.147079 4.227122 12 6 0 -0.104703 10.396402 5.145738 13 6 0 -0.064357 9.169157 4.194023 14 6 0 -1.365287 8.319932 4.372689 15 6 0 -1.374289 7.104785 3.433991 16 6 0 -1.499565 7.859711 5.800862 17 6 0 -2.209203 7.235872 8.041016 18 6 0 -0.890983 7.007024 7.765575 19 6 0 2.997897 4.743061 11.267736 20 6 0 0.109631 6.428522 8.681407 21 6 0 -0.108227 6.397982 10.064285 22 6 0 0.833014 5.842865 10.916222 23 6 0 2.017482 5.315184 10.389180 24 6 0 2.251040 5.347870 9.010031 25 6 0 1.300320 5.901822 8.167076 26 6 0 0.062950 9.652253 2.751890 27 6 0 1.188427 9.324820 1.997801 28 6 0 1.313924 9.798745 0.702156 29 6 0 0.353925 10.599483 0.106106 30 6 0 -0.774567 10.932272 0.847019 31 6 0 -0.898478 10.457771 2.141559 32 1 0 4.043327 11.818702 5.970292 33 1 0 0.791225 12.526756 3.469983 34 1 0 0.903481 7.945415 5.320797 35 1 0 -2.219698 8.957765 4.136413 36 1 0 -2.757703 7.022339 8.946269 37 1 0 -1.011236 6.825229 10.486105 38 1 0 0.658539 5.824702 11.985790 39 1 0 3.169529 4.939109 8.604682 40 1 0 1.474931 5.923395 7.097886 41 1 0 1.961456 8.704495 2.430877 42 1 0 0.486523 10.952765 -0.909201 43 1 0 -1.557656 11.555687 0.432480 44 1 0 -0.946349 11.045142 4.901529 45 1 0 -0.209483 10.061827 6.178137 46 1 0 -0.495418 6.482415 3.615087 47 1 0 -2.271162 6.503845 3.600404 48 1 0 -1.365501 7.427231 2.390430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728008 5.419684 0.000000 4 O 4.648889 4.244149 4.790146 0.000000 5 N 5.472222 3.864792 5.515170 2.844113 0.000000 6 N 5.995047 5.174322 6.090202 3.092175 1.352375 7 N 7.660905 5.272232 5.430714 4.465946 2.190569 8 N 2.553164 5.243650 7.420813 2.763878 4.376496 9 N 9.348770 12.642764 13.124574 8.979290 10.106441 10 C 7.270159 5.812346 5.995042 4.048919 2.083856 11 C 6.606895 3.967901 5.093576 3.781796 1.344112 12 C 4.096429 3.020719 5.802727 2.419229 1.447751 13 C 4.035568 2.883905 4.879539 1.404574 2.488657 14 C 2.848975 2.997886 5.891228 2.441397 3.846331 15 C 3.717696 3.808757 5.631559 2.954243 5.045781 16 C 1.733176 4.215368 7.178822 2.944117 4.280514 17 C 1.717966 6.319065 9.539003 4.984800 5.940597 18 C 2.539569 6.326985 8.790066 4.077345 5.344052 19 C 8.191490 11.531710 12.231699 7.950348 9.115370 20 C 3.986021 7.607239 9.481475 4.743968 6.036889 21 C 4.704247 8.680116 10.819295 6.053687 7.005940 22 C 6.078561 9.902274 11.609774 6.934465 7.904495 23 C 6.760524 10.171898 11.194800 6.736230 7.952492 24 C 6.292481 9.279584 9.908099 5.590517 7.113655 25 C 4.975460 7.967017 8.980289 4.462157 6.107308 26 C 5.265366 2.373801 3.622844 2.358974 2.975710 27 C 6.429412 3.622338 2.346947 2.646519 3.596657 28 C 7.599820 4.074699 1.344994 4.030770 4.595693 29 C 7.843826 3.614723 2.351663 4.944453 5.068244 30 C 6.924214 2.342224 3.608282 4.796053 4.646123 31 C 5.600334 1.354548 4.065419 3.685208 3.637045 32 H 8.071178 6.887140 6.619756 4.774940 3.125461 33 H 6.764345 3.341383 4.901207 4.262517 2.133118 34 H 4.125961 4.781542 5.735867 0.974339 3.240892 35 H 2.849056 2.275649 6.230951 3.357537 4.114430 36 H 2.453811 7.229873 10.617872 6.047332 6.865845 37 H 4.432309 8.684384 11.342523 6.555066 7.252281 38 H 6.777209 10.756618 12.648891 7.951251 8.742115 39 H 7.114926 9.724619 9.752575 5.779619 7.445763 40 H 4.914966 7.361377 7.988393 3.627120 5.631785 41 H 6.571560 4.511152 2.587009 2.248017 3.719277 42 H 8.877989 4.500828 2.596708 5.987903 6.030127 43 H 7.363696 2.555127 4.506594 5.765470 5.379448 44 H 4.130222 2.333339 6.147343 3.360640 2.075295 45 H 3.542451 3.868249 6.737231 2.708952 2.046093 46 H 4.208195 4.652093 5.516830 2.616547 5.170733 47 H 3.467167 4.384319 6.609364 3.938736 5.954787 48 H 4.613274 3.474324 4.914383 3.348683 5.237439 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.475035 6.433602 0.000000 9 N 9.131294 11.230882 7.624178 0.000000 10 C 1.320068 1.359436 5.761679 9.921128 0.000000 11 C 2.203361 1.321602 5.650922 11.285920 2.088326 12 C 2.438496 3.602091 3.345697 9.962289 3.475262 13 C 3.300246 4.376362 2.955467 9.966908 4.273122 14 C 4.630832 5.868318 2.474245 10.036382 5.727129 15 C 5.748495 6.879072 3.182167 10.374983 6.761517 16 C 4.758377 6.437601 1.302997 8.884963 6.017243 17 C 6.085983 8.072851 2.305156 7.760251 7.404030 18 C 5.283229 7.386560 1.379656 6.861985 6.590496 19 C 8.209222 10.364512 6.481937 1.159880 9.084064 20 C 5.648221 7.875541 2.463312 5.387404 6.879580 21 C 6.533370 8.784071 3.726322 4.831219 7.726797 22 C 7.240767 9.496257 4.871013 3.508737 8.328732 23 C 7.164619 9.380713 5.079464 2.595289 8.158496 24 C 6.364966 8.533007 4.247534 3.509176 7.356656 25 C 5.555726 7.741483 2.868493 4.831924 6.676819 26 C 3.991698 4.275319 4.420374 11.307545 4.588486 27 C 4.331349 4.332092 5.187049 11.480855 4.663766 28 C 5.392753 4.861019 6.538095 12.795232 5.473961 29 C 6.086588 5.317335 7.208594 13.880520 6.150971 30 C 5.850724 5.267270 6.681804 13.746688 6.093834 31 C 4.871767 4.764762 5.351191 12.525510 5.361230 32 H 2.099333 2.151404 6.396019 9.642401 1.080850 33 H 3.231525 2.148825 6.124559 12.221811 3.147904 34 H 3.268805 5.019066 1.925048 8.128764 4.392365 35 H 5.106485 6.100354 3.316508 10.930588 6.141474 36 H 6.957870 8.970660 3.347956 7.718754 8.265044 37 H 6.898825 9.103367 4.065823 5.634891 8.117243 38 H 8.059249 10.298407 5.827800 3.491497 9.117222 39 H 6.625856 8.681530 4.887633 3.492216 7.495716 40 H 5.167738 7.239075 2.525566 5.645401 6.259425 41 H 4.124560 4.413088 4.937192 10.679679 4.471897 42 H 7.022522 6.023947 8.283284 14.882946 6.958450 43 H 6.649842 5.944010 7.440698 14.656595 6.867094 44 H 3.262957 3.968427 4.036658 10.874925 4.124993 45 H 2.523239 4.196266 2.737857 9.113354 3.756678 46 H 5.645651 6.911329 3.002011 9.651190 6.644046 47 H 6.656635 7.875643 3.486492 10.576342 7.732708 48 H 6.074297 6.860941 4.184680 11.331176 6.938528 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346498 1.553551 0.000000 14 C 4.760473 2.549197 1.563817 0.000000 15 C 5.839403 3.921310 2.560313 1.535519 0.000000 16 C 5.443287 2.968103 2.521191 1.506490 2.487506 17 C 7.221071 4.774988 4.810126 3.917142 4.683903 18 C 6.669153 4.355419 4.256068 3.668838 4.359560 19 C 10.331919 8.891865 8.888484 8.909156 9.276924 20 C 7.373710 5.318926 5.260985 4.931314 5.494972 21 C 8.342084 6.338729 6.491634 6.137455 6.786994 22 C 9.213190 7.410297 7.553638 7.333908 7.902430 23 C 9.217063 7.603692 7.587301 7.527935 7.942383 24 C 8.350328 6.780116 6.569417 6.589075 6.879098 25 C 7.385976 5.594983 5.321933 5.229731 5.568011 26 C 3.218378 2.512444 1.526216 2.538096 3.003417 27 C 3.606923 3.567910 2.533198 3.629235 3.682216 28 C 4.238161 4.702672 3.806465 4.778899 4.684744 29 C 4.539358 5.064530 4.351075 5.133787 5.125862 30 C 4.231232 4.383476 3.849079 4.427598 4.658514 31 C 3.574276 3.107883 2.562985 3.125093 3.624816 32 H 3.132004 4.461948 5.200797 6.636779 7.616062 33 H 1.080475 2.854689 3.539736 4.812774 5.838538 34 H 4.377455 2.656016 1.924546 2.487264 3.074887 35 H 4.871883 2.749839 2.166448 1.092097 2.154449 36 H 8.144916 5.732953 5.869138 4.953807 5.683822 37 H 8.579867 6.488035 6.780920 6.303439 7.066985 38 H 10.040668 8.262524 8.509970 8.263253 8.882808 39 H 8.604263 7.243407 6.914133 7.064297 7.216126 40 H 6.853882 5.129710 4.619178 4.608354 4.789349 41 H 3.915008 3.808154 2.725530 3.871142 3.833080 42 H 5.362822 6.109122 5.433932 6.185416 6.093676 43 H 4.885458 5.066538 4.698369 5.102192 5.371519 44 H 2.733037 1.090352 2.190387 2.807481 4.226490 45 H 3.308893 1.090306 2.180511 2.762195 4.198953 46 H 6.024509 4.220764 2.782007 2.169586 1.092042 47 H 6.795275 4.715252 3.510877 2.171452 1.092338 48 H 5.800472 4.242324 2.824929 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226554 1.365996 0.000000 19 C 7.734816 6.613602 5.702109 0.000000 20 C 3.596575 2.537500 1.474666 4.227524 0.000000 21 C 4.716910 3.034762 2.503538 3.719552 1.400267 22 C 5.972897 4.411617 3.775448 2.453538 2.420883 23 C 6.316399 5.202671 4.266707 1.435409 2.792115 24 C 5.538515 4.939363 3.764806 2.453736 2.421040 25 C 4.155918 3.756639 2.486862 3.720025 1.399889 26 C 3.866639 6.243111 5.748414 10.258348 6.749355 27 C 4.882123 7.240721 6.554643 10.497543 7.363622 28 C 6.137783 8.534612 7.908680 11.833309 8.745122 29 C 6.585744 8.991457 8.551200 12.879062 9.538992 30 C 5.874251 8.214326 7.955348 12.693667 9.079824 31 C 4.527883 6.848520 6.598278 11.451059 7.747305 32 H 6.813661 8.023987 7.121987 8.900592 7.202649 33 H 5.697546 7.608572 7.193704 11.236560 8.050588 34 H 2.452028 4.194264 3.174527 7.071614 3.771586 35 H 2.120073 4.267429 4.329168 9.789934 5.699106 36 H 3.489654 1.079783 2.208827 6.611449 2.940132 37 H 4.822874 2.753582 2.729248 4.584706 2.161171 38 H 6.859446 5.077065 4.648561 2.675471 3.403652 39 H 6.179948 5.875679 4.633371 2.675771 3.404000 40 H 3.778785 4.023051 2.686561 4.593502 2.150985 41 H 4.903991 7.143172 6.283058 9.739468 6.904957 42 H 7.650914 10.059255 9.629026 13.897669 10.610871 43 H 6.517909 8.773547 8.655003 13.585570 9.854565 44 H 3.355864 5.095264 4.950982 9.787844 6.059352 45 H 2.579915 3.931312 3.509448 8.029980 4.423697 46 H 2.771799 4.805581 4.202170 8.590206 5.102605 47 H 2.697360 4.500971 4.416643 9.468438 5.611634 48 H 3.440357 5.716430 5.412386 10.249418 6.538334 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407623 1.399708 0.000000 24 C 2.789324 2.426804 1.399168 0.000000 25 C 2.414453 2.789202 2.407532 1.386111 0.000000 26 C 8.005667 9.042165 8.997698 7.904415 6.702317 27 C 8.678471 9.580635 9.337011 8.131215 7.056160 28 C 10.061668 10.963914 10.697465 9.471498 8.420881 29 C 10.818111 11.820048 11.680447 10.509917 9.377789 30 C 10.293775 11.396282 11.419285 10.342854 9.121065 31 C 8.937336 10.064300 10.147526 9.121758 7.867544 32 H 7.961180 8.395175 8.119505 7.370480 6.881818 33 H 9.047414 10.006129 10.069050 9.184749 8.137052 34 H 5.091049 5.977831 5.817871 4.708886 3.526338 35 H 6.793414 8.061480 8.385654 7.534653 6.162431 36 H 2.942704 4.262057 5.272454 5.281612 4.281384 37 H 1.084388 2.133378 3.385671 3.873478 3.402039 38 H 2.146803 1.083858 2.157660 3.408602 3.873036 39 H 3.873299 3.408708 2.157100 1.083982 2.147617 40 H 3.395754 3.872754 3.390708 2.142399 1.083569 41 H 8.238477 9.025706 8.650153 7.391621 6.418415 42 H 11.896099 12.886883 12.719260 11.529074 10.418882 43 H 11.021544 12.176226 12.282563 11.252446 9.997909 44 H 6.996613 8.149009 8.469417 7.717642 6.493463 45 H 5.341924 6.429299 6.724796 6.024549 4.851909 46 H 6.461362 7.448511 7.318841 6.159192 4.927714 47 H 6.816982 7.974584 8.117442 7.144974 5.828585 48 H 7.843987 8.946105 8.937859 7.824463 6.542409 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405786 1.385298 0.000000 29 C 2.825258 2.428923 1.384938 0.000000 30 C 2.443035 2.785955 2.380686 1.390394 0.000000 31 C 1.394886 2.378953 2.720463 2.394089 1.384319 32 H 5.558328 5.490955 6.267625 7.034689 7.088426 33 H 3.051035 3.546475 3.921241 3.901446 3.445871 34 H 3.196728 3.609191 4.993510 5.876997 5.634879 35 H 2.758568 4.040260 4.998785 5.055902 4.099658 36 H 7.296770 8.315923 9.604789 10.031284 9.209683 37 H 8.304458 9.117992 10.486841 11.128928 10.480258 38 H 10.013480 10.596770 11.980941 12.806960 12.337475 39 H 8.131404 8.173745 9.460933 10.592131 10.566704 40 H 5.897945 6.136990 7.479948 8.485720 8.320003 41 H 2.146071 1.081635 2.145963 3.402895 3.867483 42 H 3.908239 3.404928 2.147749 1.083162 2.162192 43 H 3.410145 3.868845 3.377209 2.162172 1.083382 44 H 2.753138 3.993546 4.929206 4.988527 4.059717 45 H 3.461378 4.469065 5.690022 6.121769 5.431189 46 H 3.332380 3.678344 4.770422 5.475818 5.247986 47 H 4.010053 4.742889 5.666484 5.989612 5.425117 48 H 2.668679 3.205862 3.956471 4.270567 3.875131 31 32 33 34 35 31 C 0.000000 32 H 6.397872 0.000000 33 H 2.983372 4.162818 0.000000 34 H 4.434698 5.028203 4.942348 0.000000 35 H 2.824018 7.125556 4.716723 3.490253 0.000000 36 H 7.846208 8.838300 8.537166 5.234538 5.212489 37 H 9.101622 8.418786 9.218581 5.621509 6.806371 38 H 10.990838 9.141720 10.837625 6.998539 8.928217 39 H 9.422116 7.418378 9.465403 4.995673 8.072100 40 H 7.124522 6.528611 7.565284 2.751939 5.623879 41 H 3.367032 5.153632 4.130238 3.169724 4.522725 42 H 3.386795 7.792825 4.663426 6.930432 6.063157 43 H 2.135623 7.880834 3.960636 6.556440 4.572375 44 H 2.822186 5.161154 2.695119 3.634001 2.562023 45 H 4.114055 4.606106 3.796234 2.540260 3.070594 46 H 4.258779 7.390748 6.181470 2.647023 3.061418 47 H 4.432383 8.587016 6.758009 3.887960 2.512305 48 H 3.076397 7.832997 5.641104 3.742171 2.473993 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.726916 2.457287 0.000000 39 H 6.291949 4.957419 4.303631 0.000000 40 H 4.747567 4.298181 4.956596 2.472026 0.000000 41 H 8.218908 8.789496 10.064152 7.331673 5.454557 42 H 11.095203 12.211996 13.878307 11.570503 9.507101 43 H 9.719874 11.124351 13.085667 11.528671 9.238341 44 H 5.985304 6.999955 8.945133 8.242417 6.076090 45 H 4.836782 5.447656 7.241238 6.599097 4.561777 46 H 5.816438 6.898875 8.475428 6.380414 4.040380 47 H 5.392942 7.007395 8.908371 7.555945 5.157763 48 H 6.714252 8.125753 9.936587 8.085429 5.699975 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950458 2.518391 0.000000 44 H 4.476391 5.985502 4.539466 0.000000 45 H 4.538423 7.176946 6.087837 1.771894 0.000000 46 H 3.517986 6.435637 6.082387 4.762011 4.411708 47 H 4.911793 6.908998 6.005493 4.906265 4.853293 48 H 3.563942 5.171746 4.573253 4.423865 4.756489 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774685 1.771130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318838 0.0729686 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4625862421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4201296073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000005 -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3243 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3660 3472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000001890 0.000003841 0.000000799 2 9 -0.000000177 0.000002062 0.000000941 3 9 -0.000000631 -0.000000273 -0.000001176 4 8 0.000001623 -0.000000970 -0.000000477 5 7 0.000000201 0.000001190 0.000001405 6 7 0.000001994 -0.000000451 0.000000218 7 7 -0.000000075 0.000000940 0.000000099 8 7 -0.000002023 0.000001304 0.000001566 9 7 -0.000000530 -0.000002714 -0.000001868 10 6 0.000001895 -0.000003336 -0.000001428 11 6 0.000005245 -0.000003759 -0.000001468 12 6 0.000001945 -0.000001352 -0.000001270 13 6 -0.000001861 0.000002561 0.000000913 14 6 -0.000002737 -0.000000542 0.000000947 15 6 -0.000002036 0.000002195 0.000000451 16 6 0.000002998 0.000000866 -0.000000554 17 6 0.000000569 0.000001118 0.000001164 18 6 0.000001679 0.000000034 -0.000000925 19 6 0.000000018 -0.000002643 -0.000003227 20 6 -0.000000029 -0.000000214 -0.000001212 21 6 -0.000001352 0.000000105 0.000000267 22 6 0.000000754 -0.000001345 0.000000841 23 6 0.000001383 -0.000002553 -0.000000481 24 6 0.000001132 -0.000002299 0.000000493 25 6 -0.000001466 -0.000000398 -0.000002029 26 6 0.000002124 0.000000554 0.000001164 27 6 -0.000000248 -0.000000599 -0.000001692 28 6 -0.000003151 0.000000763 0.000001275 29 6 -0.000000085 -0.000000237 -0.000000453 30 6 -0.000000170 0.000001375 0.000000393 31 6 -0.000001520 0.000002269 0.000000972 32 1 0.000002197 -0.000002422 -0.000001485 33 1 0.000001954 0.000000654 0.000001083 34 1 -0.000002303 0.000000383 -0.000000196 35 1 0.000000480 0.000000929 0.000001910 36 1 0.000000653 0.000001046 0.000001598 37 1 0.000000565 0.000000177 0.000000462 38 1 0.000001019 -0.000000870 -0.000000524 39 1 -0.000001153 -0.000002086 -0.000001426 40 1 -0.000001140 -0.000001233 -0.000000635 41 1 -0.000001055 -0.000000864 -0.000000522 42 1 -0.000001073 0.000000680 0.000000617 43 1 -0.000000158 0.000002058 0.000001269 44 1 0.000001554 0.000001371 0.000000998 45 1 0.000001142 -0.000000375 0.000000636 46 1 -0.000002107 0.000000403 -0.000000107 47 1 -0.000002044 0.000001826 0.000000320 48 1 -0.000002111 0.000000827 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005245 RMS 0.000001513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003699 RMS 0.000000634 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 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= 8.82D-11 DEPred=-1.88D-10 R=-4.69D-01 Trust test=-4.69D-01 RLast= 3.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00146 0.00226 0.00270 0.00400 Eigenvalues --- 0.00580 0.00755 0.00796 0.00954 0.01247 Eigenvalues --- 0.01352 0.01459 0.01589 0.01721 0.01820 Eigenvalues --- 0.01871 0.01928 0.01983 0.02017 0.02071 Eigenvalues --- 0.02123 0.02162 0.02192 0.02196 0.02245 Eigenvalues --- 0.02268 0.02326 0.02367 0.02579 0.02786 Eigenvalues --- 0.02925 0.03066 0.03526 0.03786 0.04128 Eigenvalues --- 0.04515 0.04692 0.04803 0.05002 0.05266 Eigenvalues --- 0.05370 0.05558 0.06035 0.06391 0.06610 Eigenvalues --- 0.07195 0.07759 0.07907 0.08221 0.10037 Eigenvalues --- 0.10333 0.11866 0.12453 0.13027 0.13255 Eigenvalues --- 0.13864 0.14233 0.14578 0.15070 0.15185 Eigenvalues --- 0.15454 0.15653 0.15803 0.15826 0.16535 Eigenvalues --- 0.16728 0.17250 0.17957 0.18168 0.19172 Eigenvalues --- 0.19630 0.20494 0.20698 0.21678 0.22050 Eigenvalues --- 0.22201 0.22318 0.22705 0.23074 0.23350 Eigenvalues --- 0.23795 0.24129 0.24357 0.24513 0.26361 Eigenvalues --- 0.26743 0.27124 0.27888 0.28551 0.29053 Eigenvalues --- 0.29531 0.30430 0.31915 0.32151 0.33261 Eigenvalues --- 0.33483 0.33916 0.34315 0.34712 0.34776 Eigenvalues --- 0.35039 0.35098 0.35335 0.35476 0.35512 Eigenvalues --- 0.35593 0.35671 0.35776 0.36018 0.36236 Eigenvalues --- 0.36841 0.37129 0.37719 0.38124 0.39053 Eigenvalues --- 0.39853 0.40774 0.42093 0.42397 0.43224 Eigenvalues --- 0.44232 0.44698 0.45884 0.46191 0.47327 Eigenvalues --- 0.47588 0.48110 0.48500 0.48650 0.50056 Eigenvalues --- 0.51030 0.51939 0.52720 0.54066 0.58798 Eigenvalues --- 0.59382 0.62594 1.25813 Eigenvalue 1 is 1.16D-08 Eigenvector: D75 D38 D73 D32 D76 1 0.27866 0.23036 0.22647 0.21848 0.21618 D37 D48 D36 D31 D52 1 0.21158 -0.20534 0.20021 0.19970 -0.19324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-2.15477280D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02669 0.09067 0.31735 0.30469 0.26061 Iteration 1 RMS(Cart)= 0.00007125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 -0.00001 0.00000 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 -0.00001 2.71252 R33 2.64612 0.00000 0.00000 0.00001 0.00001 2.64613 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00000 0.00000 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 -0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 -0.00001 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00002 0.00001 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-0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.546696D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992855 7.928294 6.677993 2 9 0 -2.006143 10.812782 2.835717 3 9 0 2.412877 9.468121 0.000730 4 8 0 1.072923 8.393308 4.472274 5 7 0 1.117107 11.170518 5.083912 6 7 0 2.152930 10.907398 5.912616 7 7 0 2.697874 12.553077 4.460763 8 7 0 -0.511535 7.358185 6.486451 9 7 0 3.790077 4.280677 11.977645 10 6 0 3.071654 11.761015 5.500470 11 6 0 1.462113 12.146974 4.227090 12 6 0 -0.104723 10.396378 5.145728 13 6 0 -0.064396 9.169136 4.194011 14 6 0 -1.365335 8.319921 4.372685 15 6 0 -1.374379 7.104790 3.433970 16 6 0 -1.499590 7.859691 5.800859 17 6 0 -2.209196 7.235897 8.041033 18 6 0 -0.890985 7.007020 7.765569 19 6 0 2.997955 4.743151 11.267728 20 6 0 0.109640 6.428532 8.681399 21 6 0 -0.108251 6.397925 10.064276 22 6 0 0.833011 5.842845 10.916215 23 6 0 2.017519 5.315241 10.389179 24 6 0 2.251095 5.347971 9.010038 25 6 0 1.300362 5.901908 8.167078 26 6 0 0.062935 9.652244 2.751888 27 6 0 1.188445 9.324856 1.997828 28 6 0 1.313971 9.798817 0.702199 29 6 0 0.353967 10.599530 0.106131 30 6 0 -0.774560 10.932274 0.847012 31 6 0 -0.898497 10.457755 2.141543 32 1 0 4.043337 11.818566 5.970315 33 1 0 0.791306 12.526659 3.469936 34 1 0 0.903422 7.945386 5.320787 35 1 0 -2.219742 8.957767 4.136439 36 1 0 -2.757687 7.022383 8.946297 37 1 0 -1.011297 6.825097 10.486094 38 1 0 0.658518 5.824643 11.985780 39 1 0 3.169609 4.939263 8.604689 40 1 0 1.474989 5.923502 7.097892 41 1 0 1.961482 8.704547 2.430918 42 1 0 0.486589 10.952838 -0.909163 43 1 0 -1.557650 11.555678 0.432458 44 1 0 -0.946346 11.045147 4.901521 45 1 0 -0.209513 10.061796 6.178124 46 1 0 -0.495526 6.482388 3.615047 47 1 0 -2.271268 6.503873 3.600382 48 1 0 -1.365595 7.427247 2.390413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728049 5.419686 0.000000 4 O 4.648869 4.244151 4.790136 0.000000 5 N 5.472193 3.864847 5.515062 2.844108 0.000000 6 N 5.994995 5.174374 6.090113 3.092192 1.352373 7 N 7.660883 5.272303 5.430475 4.465902 2.190573 8 N 2.553167 5.243658 7.420821 2.763855 4.376468 9 N 9.348775 12.642761 13.124509 8.979268 10.106346 10 C 7.270115 5.812407 5.994872 4.048898 2.083858 11 C 6.606884 3.967970 5.093360 3.781745 1.344113 12 C 4.096410 3.020751 5.802669 2.419231 1.447751 13 C 4.035558 2.883905 4.879536 1.404576 2.488655 14 C 2.848972 2.997875 5.891285 2.441394 3.846331 15 C 3.717702 3.808705 5.631676 2.954257 5.045785 16 C 1.733179 4.215377 7.178854 2.944097 4.280501 17 C 1.717968 6.319070 9.539018 4.984772 5.940547 18 C 2.539572 6.326992 8.790065 4.077318 5.344009 19 C 8.191496 11.531705 12.231635 7.950321 9.115274 20 C 3.986025 7.607245 9.481456 4.743943 6.036831 21 C 4.704241 8.680151 10.819295 6.053695 7.005938 22 C 6.078558 9.902298 11.609755 6.934464 7.904465 23 C 6.760533 10.171903 11.194758 6.736211 7.952413 24 C 6.292497 9.279572 9.908049 5.590480 7.113540 25 C 4.975473 7.966998 8.980245 4.462105 6.107188 26 C 5.265374 2.373806 3.622844 2.358967 2.975696 27 C 6.429432 3.622343 2.346947 2.646508 3.596592 28 C 7.599850 4.074700 1.344996 4.030759 4.595620 29 C 7.843857 3.614725 2.351660 4.944443 5.068206 30 C 6.924238 2.342226 3.608281 4.796047 4.646125 31 C 5.600347 1.354548 4.065422 3.685206 3.637063 32 H 8.071123 6.887199 6.619587 4.774923 3.125460 33 H 6.764353 3.341456 4.900973 4.262462 2.133116 34 H 4.125927 4.781537 5.735868 0.974340 3.240871 35 H 2.849038 2.275650 6.231028 3.357535 4.114430 36 H 2.453810 7.229877 10.617887 6.047304 6.865789 37 H 4.432296 8.684446 11.342548 6.555097 7.252334 38 H 6.777202 10.756653 12.648878 7.951261 8.742108 39 H 7.114944 9.724591 9.752503 5.779565 7.445615 40 H 4.914991 7.361350 7.988346 3.627047 5.631640 41 H 6.571581 4.511159 2.587009 2.248008 3.719188 42 H 8.878025 4.500829 2.596705 5.987891 6.030082 43 H 7.363724 2.555131 4.506592 5.765466 5.379469 44 H 4.130233 2.333390 6.147287 3.360648 2.075288 45 H 3.542413 3.868273 6.737178 2.708952 2.046089 46 H 4.208199 4.652056 5.516946 2.616578 5.170755 47 H 3.467182 4.384256 6.609499 3.938752 5.954789 48 H 4.613282 3.474254 4.914530 3.348699 5.237444 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474994 6.433554 0.000000 9 N 9.131169 11.230718 7.624180 0.000000 10 C 1.320068 1.359435 5.761624 9.920957 0.000000 11 C 2.203355 1.321601 5.650885 11.285794 2.088321 12 C 2.438495 3.602094 3.345691 9.962247 3.475262 13 C 3.300257 4.376340 2.955463 9.966893 4.273112 14 C 4.630833 5.868308 2.474251 10.036393 5.727120 15 C 5.748514 6.879054 3.182192 10.375047 6.761513 16 C 4.758352 6.437580 1.302996 8.884965 6.017212 17 C 6.085904 8.072799 2.305154 7.760252 7.403954 18 C 5.283162 7.386501 1.379652 6.861987 6.590421 19 C 8.209095 10.364351 6.481939 1.159880 9.083893 20 C 5.648135 7.875454 2.463312 5.387406 6.879478 21 C 6.533343 8.784054 3.726335 4.831219 7.726763 22 C 7.240710 9.496199 4.871023 3.508738 8.328658 23 C 7.164508 9.380580 5.079471 2.595285 8.158351 24 C 6.364816 8.532823 4.247537 3.509170 7.356461 25 C 5.555574 7.741309 2.868487 4.831924 6.676632 26 C 3.991703 4.275277 4.420372 11.307516 4.588465 27 C 4.331308 4.331955 5.187047 11.480809 4.663674 28 C 5.392703 4.860858 6.538098 12.795181 5.473854 29 C 6.086569 5.317242 7.208599 13.880476 6.150916 30 C 5.850740 5.267257 6.681809 13.746659 6.093837 31 C 4.871794 4.764771 5.351196 12.525491 5.361248 32 H 2.099332 2.151401 6.395956 9.642195 1.080849 33 H 3.231519 2.148822 6.124531 12.221700 3.147899 34 H 3.268799 5.019015 1.925014 8.128753 4.392328 35 H 5.106479 6.100360 3.316503 10.930581 6.141470 36 H 6.957781 8.970604 3.347955 7.718758 8.264960 37 H 6.898856 9.103424 4.065844 5.634890 8.117279 38 H 8.059217 10.298382 5.827812 3.491499 9.117181 39 H 6.625672 8.681292 4.887630 3.492212 7.495471 40 H 5.167563 7.238865 2.525560 5.645396 6.259206 41 H 4.124491 4.412905 4.937191 10.679625 4.471760 42 H 7.022495 6.023841 8.283290 14.882896 6.958385 43 H 6.649872 5.944033 7.440708 14.656574 6.867122 44 H 3.262944 3.968433 4.036677 10.874893 4.124989 45 H 2.523227 4.196273 2.737845 9.113315 3.756676 46 H 5.645693 6.911317 3.002039 9.651267 6.644057 47 H 6.656649 7.875627 3.486532 10.576437 7.732703 48 H 6.074322 6.860923 4.184701 11.331235 6.938529 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760461 2.549198 1.563820 0.000000 15 C 5.839379 3.921312 2.560320 1.535516 0.000000 16 C 5.443274 2.968102 2.521188 1.506491 2.487512 17 C 7.221035 4.774960 4.810111 3.917141 4.683924 18 C 6.669110 4.355401 4.256057 3.668839 4.359584 19 C 10.331795 8.891821 8.888465 8.909164 9.276982 20 C 7.373644 5.318902 5.260974 4.931320 5.495010 21 C 8.342083 6.338751 6.491653 6.137470 6.787024 22 C 9.213154 7.410299 7.553647 7.333922 7.902472 23 C 9.216963 7.603660 7.587292 7.527949 7.942443 24 C 8.350181 6.780058 6.569393 6.589089 6.879172 25 C 7.385832 5.594915 5.321899 5.229737 5.568076 26 C 3.218322 2.512432 1.526213 2.538114 3.003436 27 C 3.606779 3.567872 2.533195 3.629274 3.682290 28 C 4.238000 4.702629 3.806460 4.778941 4.684824 29 C 4.539259 5.064504 4.351071 5.133819 5.125905 30 C 4.231209 4.383471 3.849076 4.427615 4.658516 31 C 3.574276 3.107888 2.562984 3.125102 3.624804 32 H 3.131997 4.461947 5.200790 6.636767 7.616061 33 H 1.080474 2.854688 3.539700 4.812765 5.838506 34 H 4.377402 2.656005 1.924542 2.487254 3.074907 35 H 4.871890 2.749831 2.166451 1.092095 2.154443 36 H 8.144879 5.732921 5.869122 4.953804 5.683844 37 H 8.579934 6.488100 6.780962 6.303460 7.067001 38 H 10.040662 8.262542 8.509989 8.263269 8.882843 39 H 8.604070 7.243326 6.914094 7.064307 7.216208 40 H 6.853705 5.129625 4.619132 4.608365 4.789432 41 H 3.914832 3.808108 2.725531 3.871189 3.833184 42 H 5.362715 6.109092 5.433927 6.185450 6.093725 43 H 4.885471 5.066545 4.698368 5.102204 5.371505 44 H 2.733049 1.090353 2.190394 2.807504 4.226504 45 H 3.308902 1.090306 2.180506 2.762184 4.198949 46 H 6.024489 4.220784 2.782029 2.169587 1.092042 47 H 6.795254 4.715252 3.510884 2.171450 1.092339 48 H 5.800443 4.242322 2.824936 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226552 1.365997 0.000000 19 C 7.734817 6.613604 5.702111 0.000000 20 C 3.596574 2.537500 1.474667 4.227526 0.000000 21 C 4.716918 3.034745 2.503543 3.719554 1.400273 22 C 5.972903 4.411608 3.775452 2.453542 2.420888 23 C 6.316405 5.202676 4.266714 1.435405 2.792121 24 C 5.538521 4.939376 3.764812 2.453726 2.421043 25 C 4.155917 3.756649 2.486862 3.720023 1.399885 26 C 3.866646 6.243106 5.748406 10.258317 6.749341 27 C 4.882139 7.240721 6.554633 10.497494 7.363601 28 C 6.137806 8.534621 7.908675 11.833257 8.745105 29 C 6.585766 8.991469 8.551200 12.879018 9.538980 30 C 5.874269 8.214337 7.955350 12.693638 9.079819 31 C 4.527896 6.848524 6.598279 11.451039 7.747302 32 H 6.813623 8.023896 7.121899 8.900389 7.202529 33 H 5.697543 7.608555 7.193676 11.236452 8.050538 34 H 2.451995 4.194223 3.174489 7.071597 3.771558 35 H 2.120067 4.267412 4.329156 9.789925 5.699097 36 H 3.489652 1.079783 2.208830 6.611456 2.940134 37 H 4.822888 2.753550 2.729254 4.584708 2.161177 38 H 6.859453 5.077051 4.648565 2.675479 3.403657 39 H 6.179950 5.875694 4.633375 2.675762 3.404000 40 H 3.778789 4.023073 2.686566 4.593494 2.150983 41 H 4.904009 7.143171 6.283046 9.739412 6.904931 42 H 7.650938 10.059271 9.629027 13.897621 10.610858 43 H 6.517930 8.773564 8.655012 13.585548 9.854567 44 H 3.355893 5.095264 4.950991 9.787812 6.059350 45 H 2.579902 3.931269 3.509422 8.029939 4.423670 46 H 2.771801 4.805600 4.202196 8.590278 5.102650 47 H 2.697374 4.501010 4.416686 9.468529 5.611695 48 H 3.440364 5.716449 5.412407 10.249472 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407626 1.399711 0.000000 24 C 2.789325 2.426803 1.399164 0.000000 25 C 2.414453 2.789204 2.407536 1.386117 0.000000 26 C 8.005681 9.042166 8.997679 7.904382 6.702278 27 C 8.678475 9.580624 9.336978 8.131170 7.056113 28 C 10.061673 10.963902 10.697431 9.471453 8.420837 29 C 10.818123 11.820044 11.680420 10.509878 9.377750 30 C 10.293797 11.396290 11.419270 10.342825 9.121033 31 C 8.937360 10.064312 10.147517 9.121735 7.867515 32 H 7.961128 8.395080 8.119332 7.370255 6.881608 33 H 9.047426 10.006107 10.068967 9.184622 8.136929 34 H 5.091052 5.977830 5.817859 4.708860 3.526292 35 H 6.793412 8.061477 8.385651 7.534652 6.162423 36 H 2.942675 4.262041 5.272460 5.281630 4.281402 37 H 1.084388 2.133376 3.385673 3.873479 3.402040 38 H 2.146803 1.083858 2.157663 3.408601 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147620 40 H 3.395756 3.872755 3.390707 2.142400 1.083568 41 H 8.238474 9.025688 8.650114 7.391569 6.418364 42 H 11.896110 12.886877 12.719230 11.529031 10.418842 43 H 11.021574 12.176242 12.282556 11.252423 9.997884 44 H 6.996651 8.149025 8.469400 7.717601 6.493418 45 H 5.341946 6.429301 6.724764 6.024490 4.851838 46 H 6.461398 7.448562 7.318914 6.159282 4.927794 47 H 6.817022 7.974641 8.117531 7.145085 5.828689 48 H 7.844017 8.946144 8.937914 7.824530 6.542465 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825258 2.428923 1.384935 0.000000 30 C 2.443036 2.785958 2.380684 1.390395 0.000000 31 C 1.394891 2.378958 2.720464 2.394091 1.384319 32 H 5.558312 5.490870 6.267525 7.034640 7.088433 33 H 3.050964 3.546317 3.921054 3.901317 3.445828 34 H 3.196721 3.609187 4.993507 5.876991 5.634872 35 H 2.758604 4.040315 4.998849 5.055962 4.099702 36 H 7.296765 8.315921 9.604797 10.031297 9.209694 37 H 8.304498 9.118021 10.486872 11.128968 10.480308 38 H 10.013491 10.596768 11.980938 12.806965 12.337494 39 H 8.131353 8.173680 9.460867 10.592070 10.566655 40 H 5.897896 6.136935 7.479899 8.485674 8.319962 41 H 2.146074 1.081636 2.145965 3.402896 3.867486 42 H 3.908238 3.404927 2.147746 1.083161 2.162191 43 H 3.410148 3.868848 3.377207 2.162172 1.083382 44 H 2.753135 3.993516 4.929166 4.988502 4.059716 45 H 3.461366 4.469031 5.689983 6.121745 5.431184 46 H 3.332403 3.678420 4.770499 5.475855 5.247986 47 H 4.010073 4.742967 5.666574 5.989663 5.425120 48 H 2.668703 3.205957 3.956575 4.270623 3.875129 31 32 33 34 35 31 C 0.000000 32 H 6.397893 0.000000 33 H 2.983359 4.162811 0.000000 34 H 4.434693 5.028169 4.942295 0.000000 35 H 2.824050 7.125549 4.716740 3.490236 0.000000 36 H 7.846212 8.838200 8.537151 5.234498 5.212469 37 H 9.101673 8.418808 9.218659 5.621529 6.806375 38 H 10.990861 9.141659 10.837631 6.998547 8.928214 39 H 9.422075 7.418096 9.465231 4.995638 8.072096 40 H 7.124485 6.528371 7.565129 2.751874 5.623879 41 H 3.367040 5.153501 4.130062 3.169726 4.522782 42 H 3.386795 7.792764 4.663291 6.930425 6.063220 43 H 2.135623 7.880864 3.960640 6.556435 4.572415 44 H 2.822197 5.161147 2.695134 3.633999 2.562039 45 H 4.114057 4.606100 3.796244 2.540244 3.070567 46 H 4.258772 7.390762 6.181440 2.647067 3.061416 47 H 4.432369 8.587013 6.757983 3.887982 2.512291 48 H 3.076377 7.833003 5.641064 3.742192 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726890 2.457284 0.000000 39 H 6.291972 4.957421 4.303632 0.000000 40 H 4.747598 4.298186 4.956596 2.472023 0.000000 41 H 8.218905 8.789517 10.064142 7.331602 5.454497 42 H 11.095220 12.212035 13.878310 11.570439 9.507055 43 H 9.719892 11.124409 13.085694 11.528629 9.238307 44 H 5.985299 7.000036 8.945165 8.242352 6.076032 45 H 4.836735 5.447723 7.241258 6.599018 4.561689 46 H 5.816459 6.898895 8.475471 6.380515 4.040482 47 H 5.392982 7.007406 8.908417 7.556072 5.157892 48 H 6.714272 8.125772 9.936621 8.085504 5.700047 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950462 2.518388 0.000000 44 H 4.476355 5.985472 4.539477 0.000000 45 H 4.538380 7.176918 6.087842 1.771896 0.000000 46 H 3.518101 6.435678 6.082372 4.762040 4.411726 47 H 4.911902 6.909057 6.005475 4.906277 4.853288 48 H 3.564067 5.171806 4.573228 4.423871 4.756483 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774685 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4672575349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4248006891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000062 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3670 3570. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3653 3476. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000668 0.000002517 0.000001260 2 9 0.000000574 0.000001391 0.000000814 3 9 -0.000001555 -0.000000827 -0.000000921 4 8 0.000000126 0.000000057 0.000001301 5 7 0.000003279 0.000001781 -0.000000331 6 7 0.000004264 -0.000002743 0.000000581 7 7 0.000000620 -0.000001666 -0.000001203 8 7 -0.000002198 0.000000655 -0.000000868 9 7 -0.000000169 -0.000002121 -0.000002409 10 6 0.000001122 -0.000002394 0.000001241 11 6 0.000000484 -0.000000285 -0.000001324 12 6 0.000002216 0.000000495 0.000000606 13 6 -0.000000442 -0.000000382 0.000000324 14 6 -0.000000920 0.000000942 0.000001293 15 6 -0.000002055 0.000000752 0.000000015 16 6 0.000001014 0.000002819 -0.000000707 17 6 -0.000000829 0.000000246 0.000000137 18 6 0.000000881 0.000000996 0.000003129 19 6 0.000000356 -0.000004648 -0.000000027 20 6 -0.000002375 -0.000000933 0.000002095 21 6 0.000001154 0.000001218 -0.000001716 22 6 0.000000805 -0.000002496 -0.000000238 23 6 -0.000000867 -0.000000345 -0.000001016 24 6 -0.000001372 0.000000254 -0.000003893 25 6 0.000001511 -0.000004345 0.000000040 26 6 -0.000001996 0.000001780 -0.000001553 27 6 -0.000000520 -0.000000152 -0.000001349 28 6 -0.000000435 -0.000000582 0.000001116 29 6 -0.000002023 0.000001227 0.000000060 30 6 -0.000000118 0.000001982 0.000000487 31 6 0.000000864 0.000000253 0.000001455 32 1 0.000002840 -0.000002509 -0.000000786 33 1 0.000002157 0.000000263 0.000000203 34 1 -0.000000844 -0.000000064 -0.000000893 35 1 -0.000000370 0.000001973 0.000001210 36 1 0.000001031 0.000001166 0.000001337 37 1 0.000001025 0.000000418 0.000000292 38 1 0.000001029 -0.000000980 -0.000000600 39 1 -0.000001104 -0.000002063 -0.000001287 40 1 -0.000000756 -0.000000176 -0.000001144 41 1 -0.000001798 -0.000000371 -0.000000784 42 1 -0.000000922 0.000000764 0.000000022 43 1 -0.000000184 0.000001833 0.000001369 44 1 0.000000544 -0.000000190 0.000000645 45 1 0.000000733 0.000000354 0.000000990 46 1 -0.000001895 0.000000735 -0.000000077 47 1 -0.000001740 0.000002085 0.000000553 48 1 -0.000001809 0.000001316 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004648 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002259 RMS 0.000000578 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 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= -4.91D-11 DEPred=-4.55D-10 R= 1.08D-01 Trust test= 1.08D-01 RLast= 3.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00184 0.00244 0.00352 0.00473 Eigenvalues --- 0.00525 0.00739 0.00803 0.01179 0.01265 Eigenvalues --- 0.01467 0.01493 0.01693 0.01780 0.01877 Eigenvalues --- 0.01931 0.01978 0.01983 0.02051 0.02082 Eigenvalues --- 0.02149 0.02174 0.02198 0.02213 0.02254 Eigenvalues --- 0.02326 0.02357 0.02430 0.02554 0.02826 Eigenvalues --- 0.03002 0.03058 0.03639 0.03854 0.04355 Eigenvalues --- 0.04649 0.04684 0.04835 0.05159 0.05339 Eigenvalues --- 0.05412 0.05800 0.06087 0.06395 0.06559 Eigenvalues --- 0.07335 0.07772 0.08054 0.08273 0.09942 Eigenvalues --- 0.11278 0.11827 0.12552 0.13069 0.13181 Eigenvalues --- 0.13937 0.14199 0.14705 0.15154 0.15325 Eigenvalues --- 0.15441 0.15689 0.15826 0.15843 0.16820 Eigenvalues --- 0.16876 0.17433 0.18189 0.18506 0.19280 Eigenvalues --- 0.19786 0.20389 0.21091 0.21774 0.22124 Eigenvalues --- 0.22192 0.22335 0.22841 0.23098 0.23468 Eigenvalues --- 0.23922 0.24071 0.24231 0.24976 0.26597 Eigenvalues --- 0.26741 0.27920 0.28223 0.28811 0.29407 Eigenvalues --- 0.29650 0.30824 0.32230 0.32767 0.33428 Eigenvalues --- 0.33675 0.33792 0.34316 0.34664 0.34783 Eigenvalues --- 0.35083 0.35241 0.35288 0.35486 0.35516 Eigenvalues --- 0.35618 0.35660 0.35760 0.35960 0.36403 Eigenvalues --- 0.36933 0.37284 0.38277 0.38564 0.39124 Eigenvalues --- 0.39834 0.40927 0.42392 0.42795 0.43381 Eigenvalues --- 0.44505 0.44938 0.45798 0.46643 0.47315 Eigenvalues --- 0.47732 0.48235 0.48397 0.48820 0.49956 Eigenvalues --- 0.51285 0.52002 0.52670 0.54357 0.58956 Eigenvalues --- 0.59738 0.62394 1.25645 Eigenvalue 1 is 1.73D-07 Eigenvector: D52 D36 D53 D48 D37 1 -0.21544 0.21005 -0.20702 -0.20245 0.20211 D33 D49 D30 D34 D38 1 0.19794 -0.19404 0.19032 0.19000 0.18756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-1.75591347D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10553 0.09876 0.13624 0.41366 0.24580 Iteration 1 RMS(Cart)= 0.00006173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55561 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00001 2.90171 R24 2.84686 0.00000 0.00000 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 -0.00001 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00001 0.00000 0.00000 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 -0.00001 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13922 D87 -3.11611 0.00000 0.00002 -0.00001 0.00001 -3.11610 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 -0.00001 0.00001 0.00000 3.13790 D90 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00035 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00001 0.00000 0.00000 -3.13163 D93 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D94 0.00330 0.00000 0.00000 0.00000 -0.00001 0.00330 D95 -0.00394 0.00000 -0.00001 0.00000 -0.00001 -0.00395 D96 3.14086 0.00000 -0.00001 0.00000 -0.00001 3.14085 D97 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 D98 -3.13500 0.00000 -0.00001 0.00000 0.00000 -3.13500 D99 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D100 0.00339 0.00000 -0.00002 0.00001 0.00000 0.00338 D101 -3.10972 0.00000 -0.00001 0.00000 -0.00001 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00001 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02203 0.00000 -0.00001 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00002 -0.00194 D109 3.13911 0.00000 0.00001 0.00001 0.00002 3.13912 D110 -0.00048 0.00000 0.00001 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 -0.00001 -0.00001 -0.00002 -3.14040 D114 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00081 0.00000 -0.00001 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00001 0.00000 3.14028 D117 0.00071 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00001 0.00001 0.00001 3.14116 D119 -3.14037 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13172 0.00000 0.00002 0.00000 0.00002 3.13174 D122 0.00068 0.00000 0.00001 0.00000 0.00001 0.00070 D123 -0.00875 0.00000 0.00001 -0.00001 0.00000 -0.00875 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.971626D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992826 7.928309 6.677967 2 9 0 -2.006136 10.812829 2.835752 3 9 0 2.412759 9.468075 0.000617 4 8 0 1.072957 8.393340 4.472243 5 7 0 1.117119 11.170512 5.083939 6 7 0 2.152911 10.907392 5.912685 7 7 0 2.697906 12.553072 4.460854 8 7 0 -0.511510 7.358178 6.486438 9 7 0 3.790049 4.280701 11.977699 10 6 0 3.071648 11.761014 5.500579 11 6 0 1.462155 12.146969 4.227132 12 6 0 -0.104720 10.396380 5.145717 13 6 0 -0.064380 9.169145 4.193987 14 6 0 -1.365299 8.319900 4.372662 15 6 0 -1.374309 7.104752 3.433963 16 6 0 -1.499557 7.859694 5.800840 17 6 0 -2.209185 7.235894 8.041008 18 6 0 -0.890971 7.007019 7.765558 19 6 0 2.997923 4.743148 11.267768 20 6 0 0.109643 6.428526 8.681398 21 6 0 -0.108235 6.397983 10.064277 22 6 0 0.833014 5.842899 10.916229 23 6 0 2.017500 5.315239 10.389201 24 6 0 2.251071 5.347914 9.010056 25 6 0 1.300346 5.901845 8.167085 26 6 0 0.062923 9.652263 2.751861 27 6 0 1.188399 9.324849 1.997762 28 6 0 1.313894 9.798811 0.702131 29 6 0 0.353891 10.599554 0.106098 30 6 0 -0.774603 10.932322 0.847017 31 6 0 -0.898512 10.457792 2.141547 32 1 0 4.043314 11.818564 5.970462 33 1 0 0.791380 12.526653 3.469951 34 1 0 0.903466 7.945411 5.320755 35 1 0 -2.219717 8.957726 4.136405 36 1 0 -2.757679 7.022373 8.946269 37 1 0 -1.011262 6.825205 10.486085 38 1 0 0.658531 5.824742 11.985797 39 1 0 3.169572 4.939167 8.604719 40 1 0 1.474968 5.923400 7.097897 41 1 0 1.961432 8.704515 2.430822 42 1 0 0.486487 10.952857 -0.909202 43 1 0 -1.557696 11.555740 0.432492 44 1 0 -0.946335 11.045152 4.901498 45 1 0 -0.209541 10.061799 6.178110 46 1 0 -0.495443 6.482374 3.615057 47 1 0 -2.271184 6.503818 3.600374 48 1 0 -1.365519 7.427191 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904756 0.000000 3 F 8.728014 5.419685 0.000000 4 O 4.648877 4.244153 4.790153 0.000000 5 N 5.472153 3.864842 5.515174 2.844083 0.000000 6 N 5.994931 5.174372 6.090296 3.092189 1.352374 7 N 7.660839 5.272325 5.430675 4.465866 2.190570 8 N 2.553167 5.243665 7.420841 2.763888 4.376452 9 N 9.348775 12.642770 13.124643 8.979324 10.106333 10 C 7.270056 5.812422 5.995106 4.048885 2.083858 11 C 6.606855 3.967985 5.093481 3.781703 1.344112 12 C 4.096379 3.020720 5.802715 2.419226 1.447752 13 C 4.035545 2.883907 4.879542 1.404576 2.488660 14 C 2.848967 2.997909 5.891249 2.441394 3.846337 15 C 3.717715 3.808791 5.631610 2.954250 5.045794 16 C 1.733179 4.215374 7.178837 2.944109 4.280474 17 C 1.717968 6.319050 9.539019 4.984799 5.940520 18 C 2.539572 6.326988 8.790093 4.077355 5.343986 19 C 8.191495 11.531718 12.231763 7.950381 9.115271 20 C 3.986025 7.607247 9.481516 4.743991 6.036816 21 C 4.704239 8.680119 10.819340 6.053719 7.005875 22 C 6.078557 9.902277 11.609827 6.934500 7.904415 23 C 6.760530 10.171910 11.194863 6.736265 7.952403 24 C 6.292498 9.279609 9.908171 5.590557 7.113571 25 C 4.975476 7.967038 8.980348 4.462187 6.107227 26 C 5.265351 2.373806 3.622844 2.358976 2.975735 27 C 6.429408 3.622342 2.346947 2.646525 3.596672 28 C 7.599818 4.074699 1.344995 4.030774 4.595708 29 C 7.843821 3.614723 2.351661 4.944457 5.068276 30 C 6.924203 2.342225 3.608281 4.796057 4.646166 31 C 5.600316 1.354549 4.065420 3.685212 3.637088 32 H 8.071054 6.887216 6.619861 4.774918 3.125462 33 H 6.764344 3.341481 4.901025 4.262411 2.133116 34 H 4.125943 4.781538 5.735882 0.974341 3.240834 35 H 2.849023 2.275680 6.230974 3.357532 4.114453 36 H 2.453815 7.229854 10.617889 6.047332 6.865763 37 H 4.432291 8.684383 11.342562 6.555098 7.252233 38 H 6.777202 10.756616 12.648942 7.951286 8.742037 39 H 7.114949 9.724651 9.752658 5.779660 7.445678 40 H 4.914995 7.361418 7.988463 3.627158 5.631719 41 H 6.571561 4.511158 2.587009 2.248026 3.719280 42 H 8.877986 4.500828 2.596705 5.987906 6.030158 43 H 7.363682 2.555127 4.506593 5.765475 5.379498 44 H 4.130216 2.333336 6.147302 3.360641 2.075293 45 H 3.542360 3.868224 6.737239 2.708973 2.046089 46 H 4.208214 4.652134 5.516903 2.616570 5.170746 47 H 3.467206 4.384344 6.609417 3.938747 5.954796 48 H 4.613293 3.474373 4.914433 3.348683 5.237470 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474959 6.433527 0.000000 9 N 9.131136 11.230665 7.624187 0.000000 10 C 1.320068 1.359437 5.761589 9.920900 0.000000 11 C 2.203357 1.321600 5.650870 11.285767 2.088324 12 C 2.438497 3.602092 3.345696 9.962265 3.475264 13 C 3.300274 4.376346 2.955479 9.966928 4.273130 14 C 4.630830 5.868318 2.474250 10.036400 5.727125 15 C 5.748514 6.879071 3.182177 10.375031 6.761524 16 C 4.758308 6.437550 1.302996 8.884971 6.017172 17 C 6.085848 8.072759 2.305156 7.760252 7.403897 18 C 5.283111 7.386461 1.379657 6.861988 6.590368 19 C 8.209072 10.364313 6.481945 1.159881 9.083850 20 C 5.648093 7.875414 2.463317 5.387406 6.879426 21 C 6.533243 8.783957 3.726331 4.831220 7.726648 22 C 7.240627 9.496110 4.871023 3.508738 8.328555 23 C 7.164476 9.380537 5.079474 2.595288 8.158301 24 C 6.364837 8.532831 4.247548 3.509174 7.356468 25 C 5.555600 7.741327 2.868502 4.831925 6.676648 26 C 3.991767 4.275335 4.420391 11.307573 4.588541 27 C 4.331438 4.332074 5.187070 11.480904 4.663825 28 C 5.392845 4.861013 6.538119 12.795284 5.474034 29 C 6.086682 5.317381 7.208618 13.880561 6.151067 30 C 5.850808 5.267349 6.681825 13.746715 6.093933 31 C 4.871837 4.764830 5.351210 12.525531 5.361310 32 H 2.099333 2.151404 6.395913 9.642117 1.080850 33 H 3.231520 2.148820 6.124529 12.221682 3.147901 34 H 3.268765 5.018962 1.925050 8.128798 4.392286 35 H 5.106491 6.100393 3.316501 10.930588 6.141493 36 H 6.957721 8.970562 3.347956 7.718748 8.264898 37 H 6.898712 9.103285 4.065832 5.634892 8.117120 38 H 8.059107 10.298264 5.827811 3.491495 9.117045 39 H 6.625735 8.681338 4.887647 3.492214 7.495523 40 H 5.167641 7.238931 2.525581 5.645399 6.259276 41 H 4.124647 4.413028 4.937215 10.679739 4.471932 42 H 7.022619 6.023999 8.283309 14.882990 6.958554 43 H 6.649923 5.944117 7.440719 14.656615 6.867203 44 H 3.262944 3.968436 4.036693 10.874914 4.124990 45 H 2.523223 4.196267 2.737849 9.113344 3.756671 46 H 5.645676 6.911311 3.002019 9.651248 6.644048 47 H 6.656641 7.875643 3.486509 10.576406 7.732706 48 H 6.074343 6.860966 4.184689 11.331222 6.938565 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346467 1.553552 0.000000 14 C 4.760476 2.549205 1.563820 0.000000 15 C 5.839399 3.921322 2.560325 1.535520 0.000000 16 C 5.443254 2.968086 2.521184 1.506488 2.487516 17 C 7.221014 4.774951 4.810116 3.917138 4.683917 18 C 6.669089 4.355402 4.256073 3.668840 4.359574 19 C 10.331781 8.891846 8.888504 8.909172 9.276965 20 C 7.373625 5.318914 5.261000 4.931323 5.494994 21 C 8.342016 6.338724 6.491653 6.137463 6.787012 22 C 9.213096 7.410286 7.553659 7.333920 7.902459 23 C 9.216943 7.603680 7.587324 7.527952 7.942422 24 C 8.350204 6.780109 6.569447 6.589101 6.879148 25 C 7.385864 5.594973 5.321957 5.229751 5.568053 26 C 3.218358 2.512441 1.526217 2.538111 3.003449 27 C 3.606854 3.567907 2.533201 3.629249 3.682251 28 C 4.238096 4.702660 3.806466 4.778918 4.684794 29 C 4.539346 5.064520 4.351076 5.133811 5.125914 30 C 4.231268 4.383469 3.849081 4.427623 4.658565 31 C 3.574315 3.107879 2.562986 3.125116 3.624858 32 H 3.132001 4.461949 5.200811 6.636770 7.616067 33 H 1.080473 2.854689 3.539691 4.812787 5.838536 34 H 4.377354 2.655998 1.924540 2.487251 3.074890 35 H 4.871928 2.749846 2.166447 1.092094 2.154449 36 H 8.144859 5.732914 5.869128 4.953804 5.683838 37 H 8.579828 6.488038 6.780939 6.303443 7.066992 38 H 10.040580 8.262513 8.509990 8.263264 8.882834 39 H 8.604124 7.243401 6.914167 7.064327 7.216185 40 H 6.853777 5.129714 4.619214 4.608387 4.789403 41 H 3.914907 3.808155 2.725536 3.871152 3.833105 42 H 5.362812 6.109111 5.433933 6.185440 6.093730 43 H 4.885524 5.066532 4.698370 5.102217 5.371569 44 H 2.733056 1.090351 2.190393 2.807526 4.226532 45 H 3.308900 1.090306 2.180515 2.762179 4.198946 46 H 6.024488 4.220785 2.782034 2.169589 1.092042 47 H 6.795277 4.715262 3.510887 2.171453 1.092337 48 H 5.800484 4.242342 2.824941 2.174004 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734823 6.613602 5.702112 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716913 3.034749 2.503539 3.719554 1.400271 22 C 5.972902 4.411610 3.775451 2.453541 2.420888 23 C 6.316408 5.202672 4.266712 1.435407 2.792118 24 C 5.538530 4.939373 3.764815 2.453730 2.421044 25 C 4.155929 3.756647 2.486867 3.720024 1.399888 26 C 3.866642 6.243107 5.748425 10.258377 6.749375 27 C 4.882130 7.240728 6.554662 10.497589 7.363653 28 C 6.137794 8.534621 7.908700 11.833358 8.745155 29 C 6.585757 8.991461 8.551218 12.879102 9.539020 30 C 5.874263 8.214324 7.955360 12.693694 9.079845 31 C 4.527891 6.848513 6.598287 11.451081 7.747322 32 H 6.813578 8.023826 7.121833 8.900326 7.202461 33 H 5.697538 7.608554 7.193671 11.236446 8.050533 34 H 2.452009 4.194257 3.174531 7.071647 3.771606 35 H 2.120059 4.267405 4.329155 9.789932 5.699099 36 H 3.489656 1.079784 2.208826 6.611443 2.940127 37 H 4.822874 2.753559 2.729248 4.584709 2.161176 38 H 6.859451 5.077057 4.648565 2.675475 3.403659 39 H 6.179966 5.875692 4.633380 2.675764 3.404003 40 H 3.778808 4.023068 2.686571 4.593496 2.150985 41 H 4.903998 7.143185 6.283081 9.739525 6.904994 42 H 7.650928 10.059261 9.629044 13.897711 10.610899 43 H 6.517922 8.773542 8.655013 13.585591 9.854582 44 H 3.355893 5.095269 4.951003 9.787841 6.059370 45 H 2.579872 3.931247 3.509419 8.029974 4.423686 46 H 2.771806 4.805596 4.202185 8.590256 5.102631 47 H 2.697380 4.501001 4.416668 9.468494 5.611667 48 H 3.440368 5.716445 5.412399 10.249457 6.538355 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399712 0.000000 24 C 2.789328 2.426808 1.399166 0.000000 25 C 2.414455 2.789206 2.407534 1.386116 0.000000 26 C 8.005689 9.042190 8.997728 7.904455 6.702350 27 C 8.678506 9.580675 9.337058 8.131270 7.056206 28 C 10.061703 10.963954 10.697514 9.471558 8.420930 29 C 10.818137 11.820079 11.680488 10.509971 9.377834 30 C 10.293792 11.396302 11.419315 10.342897 9.121102 31 C 8.937351 10.064316 10.147550 9.121795 7.867575 32 H 7.960991 8.394952 8.119263 7.370250 6.881613 33 H 9.047377 10.006066 10.068957 9.184648 8.136965 34 H 5.091078 5.977864 5.817906 4.708925 3.526368 35 H 6.793402 8.061472 8.385654 7.534664 6.162438 36 H 2.942679 4.262039 5.272447 5.281615 4.281388 37 H 1.084389 2.133378 3.385674 3.873483 3.402042 38 H 2.146806 1.083859 2.157663 3.408605 3.873040 39 H 3.873303 3.408713 2.157099 1.083982 2.147621 40 H 3.395758 3.872757 3.390706 2.142399 1.083568 41 H 8.238523 9.025759 8.650211 7.391684 6.418466 42 H 11.896126 12.886915 12.719303 11.529129 10.418929 43 H 11.021555 12.176239 12.282587 11.252485 9.997943 44 H 6.996634 8.149019 8.469423 7.717654 6.493478 45 H 5.341919 6.429293 6.724792 6.024553 4.851907 46 H 6.461385 7.448547 7.318888 6.159250 4.927762 47 H 6.817008 7.974622 8.117494 7.145037 5.828640 48 H 7.844006 8.946133 8.937896 7.824511 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825259 2.428923 1.384937 0.000000 30 C 2.443038 2.785957 2.380685 1.390394 0.000000 31 C 1.394890 2.378956 2.720462 2.394089 1.384320 32 H 5.558396 5.491039 6.267731 7.034813 7.088542 33 H 3.050970 3.546338 3.921093 3.901361 3.445863 34 H 3.196728 3.609199 4.993519 5.877002 5.634881 35 H 2.758584 4.040276 4.998807 5.055930 4.099690 36 H 7.296766 8.315929 9.604797 10.031286 9.209678 37 H 8.304478 9.118024 10.486870 11.128948 10.480270 38 H 10.013503 10.596809 11.980979 12.806986 12.337491 39 H 8.131450 8.173808 9.461003 10.592195 10.566758 40 H 5.897992 6.137048 7.480012 8.485781 8.320058 41 H 2.146073 1.081635 2.145964 3.402896 3.867486 42 H 3.908239 3.404927 2.147747 1.083161 2.162192 43 H 3.410148 3.868848 3.377209 2.162173 1.083382 44 H 2.753122 3.993522 4.929167 4.988488 4.059684 45 H 3.461378 4.469076 5.690023 6.121762 5.431175 46 H 3.332428 3.678400 4.770491 5.475886 5.248048 47 H 4.010079 4.742920 5.666531 5.989661 5.425162 48 H 2.668716 3.205895 3.956524 4.270631 3.875197 31 32 33 34 35 31 C 0.000000 32 H 6.397963 0.000000 33 H 2.983383 4.162814 0.000000 34 H 4.434698 5.028129 4.942248 0.000000 35 H 2.824047 7.125568 4.716790 3.490235 0.000000 36 H 7.846199 8.838121 8.537152 5.234532 5.212464 37 H 9.101632 8.418624 9.218577 5.621537 6.806354 38 H 10.990851 9.141495 10.837569 6.998573 8.928206 39 H 9.422161 7.418143 9.465283 4.995714 8.072118 40 H 7.124571 6.528436 7.565198 2.751977 5.623901 41 H 3.367037 5.153697 4.130078 3.169739 4.522736 42 H 3.386795 7.792961 4.663343 6.930438 6.063187 43 H 2.135623 7.880958 3.960680 6.556441 4.572408 44 H 2.822163 5.161148 2.695148 3.633997 2.562073 45 H 4.114041 4.606096 3.796245 2.540263 3.070561 46 H 4.258831 7.390749 6.181446 2.647042 3.061420 47 H 4.432417 8.587009 6.758021 3.887969 2.512298 48 H 3.076453 7.833037 5.641112 3.742169 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726896 2.457289 0.000000 39 H 6.291956 4.957425 4.303634 0.000000 40 H 4.747580 4.298187 4.956599 2.472026 0.000000 41 H 8.218921 8.789539 10.064204 7.331743 5.454616 42 H 11.095207 12.212016 13.878335 11.570571 9.507164 43 H 9.719865 11.124356 13.085674 11.528721 9.238394 44 H 5.985306 6.999985 8.945143 8.242427 6.076119 45 H 4.836715 5.447655 7.241231 6.599105 4.561789 46 H 5.816454 6.898887 8.475461 6.380482 4.040439 47 H 5.392974 7.007404 8.908406 7.556019 5.157829 48 H 6.714269 8.125762 9.936613 8.085486 5.700025 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476375 5.985460 4.539436 0.000000 45 H 4.538448 7.176937 6.087817 1.771889 0.000000 46 H 3.518033 6.435707 6.082446 4.762056 4.411719 47 H 4.911818 6.909050 6.005536 4.906309 4.853280 48 H 3.563957 5.171810 4.573319 4.423909 4.756489 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774682 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318856 0.0729689 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4624898351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4200332641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000059 0.000010 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3651 3559. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000428 0.000001895 0.000001327 2 9 0.000000792 0.000001198 0.000000832 3 9 -0.000001072 -0.000000328 -0.000000749 4 8 -0.000000061 -0.000001250 0.000001687 5 7 0.000001384 -0.000000044 0.000000411 6 7 0.000002671 -0.000002388 0.000000325 7 7 0.000002588 -0.000000442 -0.000000725 8 7 -0.000001254 0.000001139 0.000001180 9 7 -0.000001821 -0.000002637 -0.000003385 10 6 0.000000437 -0.000002541 -0.000000673 11 6 0.000002162 -0.000000874 -0.000000494 12 6 0.000001867 -0.000000252 0.000000307 13 6 -0.000000182 0.000001270 0.000000361 14 6 -0.000000871 0.000002426 0.000000206 15 6 -0.000000516 0.000002583 0.000000648 16 6 0.000000570 -0.000000650 0.000000886 17 6 -0.000000069 0.000001443 0.000001228 18 6 0.000001754 0.000000167 -0.000000943 19 6 0.000001843 -0.000002599 -0.000000198 20 6 -0.000000969 -0.000000756 0.000000731 21 6 0.000000919 0.000000324 -0.000000477 22 6 0.000001460 -0.000002479 -0.000001577 23 6 -0.000000672 -0.000001683 0.000000203 24 6 -0.000001479 -0.000000438 -0.000001851 25 6 -0.000000099 -0.000002306 -0.000000295 26 6 -0.000000638 0.000000827 0.000000120 27 6 -0.000000363 -0.000000319 0.000000004 28 6 -0.000001909 -0.000000444 -0.000000233 29 6 -0.000000618 0.000000527 -0.000000255 30 6 -0.000000696 0.000001174 0.000000865 31 6 -0.000000439 0.000001166 0.000001899 32 1 0.000002447 -0.000002282 -0.000001071 33 1 0.000001477 0.000000490 -0.000000266 34 1 -0.000000446 0.000000230 -0.000001831 35 1 -0.000000786 0.000002104 0.000000257 36 1 0.000000649 0.000001674 0.000001033 37 1 0.000001081 0.000000342 0.000000246 38 1 0.000000862 -0.000000969 -0.000000844 39 1 -0.000001454 -0.000002069 -0.000001447 40 1 -0.000001074 -0.000000247 -0.000001235 41 1 -0.000001481 -0.000000423 -0.000000617 42 1 -0.000000935 0.000000845 0.000000409 43 1 0.000000047 0.000001992 0.000001311 44 1 0.000000585 0.000000977 0.000000291 45 1 0.000001525 -0.000000577 0.000000393 46 1 -0.000001965 0.000000667 0.000000248 47 1 -0.000002812 0.000001612 0.000000990 48 1 -0.000002011 0.000001924 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002239 RMS 0.000000460 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 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -1.93D-10 DEPred=-2.97D-10 R= 6.49D-01 Trust test= 6.49D-01 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00224 0.00286 0.00344 0.00413 Eigenvalues --- 0.00597 0.00710 0.00858 0.01096 0.01270 Eigenvalues --- 0.01464 0.01532 0.01649 0.01845 0.01866 Eigenvalues --- 0.01947 0.01993 0.02015 0.02072 0.02150 Eigenvalues --- 0.02157 0.02185 0.02212 0.02228 0.02242 Eigenvalues --- 0.02342 0.02371 0.02554 0.02601 0.02792 Eigenvalues --- 0.03014 0.03142 0.03451 0.03921 0.04325 Eigenvalues --- 0.04501 0.04826 0.04865 0.05285 0.05365 Eigenvalues --- 0.05560 0.05768 0.06233 0.06429 0.06615 Eigenvalues --- 0.07502 0.07657 0.07866 0.08428 0.09991 Eigenvalues --- 0.11206 0.12163 0.12571 0.13177 0.13594 Eigenvalues --- 0.14188 0.14265 0.14630 0.15314 0.15390 Eigenvalues --- 0.15441 0.15658 0.15843 0.16587 0.16693 Eigenvalues --- 0.17235 0.17501 0.18052 0.18608 0.19322 Eigenvalues --- 0.20116 0.20549 0.21184 0.21800 0.22187 Eigenvalues --- 0.22347 0.22610 0.22953 0.23183 0.23416 Eigenvalues --- 0.23812 0.24173 0.24310 0.25007 0.25771 Eigenvalues --- 0.26803 0.27230 0.28805 0.28873 0.29381 Eigenvalues --- 0.30396 0.31278 0.31828 0.32733 0.33566 Eigenvalues --- 0.33682 0.33899 0.34576 0.34721 0.34792 Eigenvalues --- 0.34967 0.35264 0.35326 0.35461 0.35524 Eigenvalues --- 0.35614 0.35679 0.35711 0.35979 0.36193 Eigenvalues --- 0.36565 0.37328 0.37727 0.38738 0.38866 Eigenvalues --- 0.39794 0.40446 0.42182 0.42654 0.43185 Eigenvalues --- 0.44511 0.45209 0.46187 0.46748 0.47411 Eigenvalues --- 0.47568 0.48530 0.48559 0.48997 0.49940 Eigenvalues --- 0.51032 0.52071 0.52641 0.53922 0.58729 Eigenvalues --- 0.59665 0.62551 1.26310 Eigenvalue 1 is 4.01D-06 Eigenvector: D58 D12 D57 D27 D13 1 0.18903 -0.18100 0.17767 0.17767 -0.17532 D66 D30 D31 D9 D101 1 -0.16772 0.16423 0.16375 0.16311 -0.15880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-1.12981428D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.21090 -0.15324 0.19235 0.02188 1.14991 Iteration 1 RMS(Cart)= 0.00029147 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 3.27523 0.00000 0.00000 -0.00001 -0.00001 3.27522 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55973 0.00000 0.00000 -0.00002 -0.00002 2.55970 R4 2.54167 0.00000 0.00000 0.00004 0.00004 2.54171 R5 2.65426 0.00000 0.00000 -0.00002 -0.00002 2.65424 R6 1.84124 0.00000 0.00000 -0.00004 -0.00004 1.84120 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 -0.00002 -0.00002 2.53999 R9 2.73585 0.00000 0.00000 0.00002 0.00001 2.73587 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00000 0.00004 0.00004 2.49750 R13 2.46231 0.00000 0.00000 0.00003 0.00003 2.46234 R14 2.60717 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19186 0.00000 0.00000 -0.00001 -0.00002 2.19184 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 -0.00003 -0.00004 2.93575 R19 2.06047 0.00000 0.00000 -0.00001 0.00000 2.06046 R20 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00005 -0.00005 2.88408 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00004 0.00004 2.84689 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00001 0.00002 2.06423 R28 2.06410 0.00000 0.00000 -0.00002 -0.00002 2.06408 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78672 0.00000 0.00000 0.00003 0.00003 2.78675 R32 2.71253 0.00000 0.00000 -0.00004 -0.00003 2.71249 R33 2.64613 0.00000 -0.00001 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61842 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 -0.00001 -0.00002 -0.00003 2.64504 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64404 0.00000 0.00000 -0.00001 0.00000 2.64404 R40 2.61938 0.00000 -0.00001 0.00000 -0.00001 2.61937 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 2.63382 0.00000 0.00000 -0.00003 -0.00003 2.63379 R44 2.63596 0.00000 0.00000 -0.00004 -0.00005 2.63591 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61715 0.00000 0.00000 0.00002 0.00002 2.61718 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 -0.00005 -0.00005 1.86037 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11321 0.00000 0.00000 0.00003 0.00002 2.11324 A5 2.25531 0.00000 0.00000 -0.00003 -0.00003 2.25528 A6 1.78844 0.00000 0.00000 -0.00001 -0.00001 1.78843 A7 1.78574 0.00000 0.00000 -0.00002 -0.00002 1.78572 A8 1.95760 0.00000 0.00000 0.00002 0.00002 1.95763 A9 2.00886 0.00000 0.00000 0.00001 0.00002 2.00888 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 -0.00002 -0.00002 2.15149 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00004 -0.00003 2.14434 A14 2.20986 0.00000 0.00000 0.00004 0.00003 2.20989 A15 1.95449 0.00000 0.00000 0.00005 0.00005 1.95454 A16 1.90044 0.00000 0.00001 -0.00009 -0.00008 1.90036 A17 1.86046 0.00000 0.00000 -0.00003 -0.00003 1.86043 A18 1.93142 0.00000 -0.00001 -0.00002 -0.00003 1.93140 A19 1.91788 0.00000 -0.00001 0.00005 0.00004 1.91792 A20 1.89702 0.00000 0.00000 0.00004 0.00004 1.89706 A21 1.91345 0.00000 0.00000 0.00005 0.00005 1.91349 A22 1.92946 0.00000 0.00001 -0.00002 -0.00001 1.92944 A23 1.86972 0.00000 0.00000 -0.00003 -0.00003 1.86969 A24 1.91495 0.00000 -0.00001 -0.00002 -0.00002 1.91492 A25 1.90813 0.00000 0.00000 0.00003 0.00003 1.90816 A26 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A27 1.94420 0.00000 -0.00001 0.00000 -0.00001 1.94419 A28 1.92660 0.00000 0.00001 -0.00006 -0.00005 1.92655 A29 1.88489 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A32 1.88997 0.00000 0.00001 0.00003 0.00004 1.89000 A33 1.92294 0.00000 0.00000 0.00001 0.00001 1.92295 A34 1.92521 0.00000 0.00000 0.00002 0.00002 1.92523 A35 1.92880 0.00000 0.00000 -0.00004 -0.00004 1.92876 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00003 0.00003 1.89677 A38 1.89079 0.00000 0.00000 -0.00002 -0.00002 1.89077 A39 1.98480 0.00000 0.00000 -0.00001 -0.00002 1.98479 A40 2.14654 0.00000 0.00000 -0.00002 -0.00001 2.14653 A41 2.15175 0.00000 0.00000 0.00003 0.00003 2.15178 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00004 0.00004 2.10970 A44 2.24737 0.00000 0.00000 -0.00005 -0.00005 2.24732 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11334 0.00000 0.00000 0.00003 0.00003 2.11337 A49 2.09043 0.00000 0.00000 -0.00004 -0.00004 2.09039 A50 2.07942 0.00000 0.00000 0.00001 0.00001 2.07943 A51 2.10629 0.00000 0.00000 -0.00002 -0.00002 2.10627 A52 2.10033 0.00000 0.00000 -0.00002 -0.00002 2.10031 A53 2.07642 0.00000 0.00000 0.00004 0.00004 2.07646 A54 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 -0.00001 -0.00001 2.09609 A57 2.09185 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09277 0.00000 0.00000 -0.00001 -0.00001 2.09276 A59 2.09856 0.00000 0.00000 0.00001 0.00001 2.09856 A60 2.08781 0.00000 0.00000 -0.00001 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 0.00000 -0.00004 -0.00004 2.08526 A65 2.09151 0.00000 0.00000 0.00004 0.00005 2.09155 A66 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A67 2.13974 0.00000 0.00000 -0.00003 -0.00003 2.13971 A68 2.04374 0.00000 0.00000 0.00003 0.00003 2.04377 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09301 A70 2.08889 0.00000 0.00000 0.00002 0.00002 2.08890 A71 2.10126 0.00000 0.00000 -0.00001 0.00000 2.10126 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 -0.00001 -0.00001 2.06194 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11858 A78 2.08166 0.00000 0.00000 -0.00001 0.00000 2.08165 A79 2.11823 0.00000 0.00000 -0.00001 -0.00001 2.11822 A80 2.08330 0.00000 0.00000 0.00001 0.00001 2.08331 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 -0.00005 -0.00004 3.14152 A85 3.14180 0.00000 0.00002 0.00002 0.00003 3.14184 D1 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00021 D2 3.12757 0.00000 0.00000 -0.00014 -0.00013 3.12743 D3 0.00806 0.00000 0.00000 0.00003 0.00003 0.00808 D4 -3.11316 0.00000 -0.00001 0.00006 0.00005 -3.11311 D5 1.26608 0.00000 0.00001 -0.00010 -0.00009 1.26599 D6 -0.84723 0.00000 0.00001 -0.00010 -0.00008 -0.84731 D7 -2.94835 0.00000 0.00001 -0.00006 -0.00004 -2.94839 D8 0.00502 0.00000 0.00001 0.00004 0.00005 0.00507 D9 3.08677 0.00000 0.00000 0.00015 0.00016 3.08693 D10 -0.00600 0.00000 0.00000 -0.00005 -0.00005 -0.00605 D11 -3.13994 0.00000 -0.00001 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0.00000 -0.02857 D49 -3.13839 0.00000 -0.00002 -0.00008 -0.00010 -3.13849 D50 2.04363 0.00000 -0.00002 0.00008 0.00006 2.04368 D51 -1.06619 0.00000 -0.00002 -0.00002 -0.00004 -1.06623 D52 -2.13090 0.00000 -0.00003 0.00007 0.00004 -2.13086 D53 1.04247 0.00000 -0.00002 -0.00003 -0.00006 1.04242 D54 1.00723 0.00000 0.00000 0.00011 0.00011 1.00734 D55 3.10364 0.00000 0.00000 0.00012 0.00012 3.10376 D56 -1.08913 0.00000 0.00000 0.00009 0.00009 -1.08904 D57 -1.13137 0.00000 0.00000 0.00018 0.00018 -1.13118 D58 0.96505 0.00000 0.00000 0.00019 0.00020 0.96524 D59 3.05546 0.00000 0.00000 0.00016 0.00016 3.05562 D60 3.08520 0.00000 0.00000 0.00013 0.00013 3.08534 D61 -1.10157 0.00000 0.00000 0.00015 0.00015 -1.10143 D62 0.98884 0.00000 0.00000 0.00011 0.00011 0.98895 D63 2.36966 0.00000 0.00004 -0.00009 -0.00005 2.36961 D64 -0.78761 0.00000 0.00005 -0.00016 -0.00012 -0.78773 D65 -1.76452 0.00000 0.00003 -0.00013 -0.00010 -1.76462 D66 1.36140 0.00000 0.00004 -0.00020 -0.00017 1.36123 D67 0.30964 0.00000 0.00003 -0.00009 -0.00006 0.30957 D68 -2.84763 0.00000 0.00003 -0.00017 -0.00014 -2.84776 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13761 0.00000 0.00000 0.00003 0.00004 3.13765 D71 3.10450 0.00000 0.00001 -0.00002 -0.00001 3.10449 D72 -0.02641 0.00000 0.00001 0.00000 0.00001 -0.02640 D73 2.83189 0.00000 0.00000 0.00003 0.00004 2.83193 D74 -0.30746 0.00000 0.00001 0.00009 0.00010 -0.30736 D75 -0.32087 0.00000 0.00000 0.00002 0.00002 -0.32085 D76 2.82296 0.00000 0.00001 0.00007 0.00008 2.82304 D77 3.13268 0.00000 -0.00001 0.00006 0.00005 3.13273 D78 -0.02738 0.00000 0.00000 0.00009 0.00009 -0.02730 D79 -0.01114 0.00000 -0.00002 0.00001 -0.00001 -0.01115 D80 3.11198 0.00000 -0.00001 0.00004 0.00002 3.11201 D81 -3.13631 0.00000 -0.00001 -0.00008 -0.00009 -3.13640 D82 -0.00131 0.00000 0.00001 -0.00001 0.00000 -0.00131 D83 0.00748 0.00000 0.00000 -0.00003 -0.00003 0.00745 D84 -3.14071 0.00000 0.00002 0.00004 0.00006 -3.14065 D85 0.00727 0.00000 0.00003 0.00002 0.00004 0.00731 D86 3.13922 0.00000 0.00001 -0.00003 -0.00002 3.13920 D87 -3.11610 0.00000 0.00002 -0.00001 0.00000 -3.11610 D88 0.01586 0.00000 0.00000 -0.00006 -0.00006 0.01580 D89 3.13790 0.00000 -0.00001 -0.00008 -0.00009 3.13781 D90 0.00035 0.00000 -0.00001 -0.00002 -0.00003 0.00032 D91 0.00593 0.00000 0.00000 -0.00003 -0.00002 0.00590 D92 -3.13163 0.00000 0.00001 0.00003 0.00004 -3.13159 D93 -3.14150 0.00000 -0.00001 0.00006 0.00005 -3.14145 D94 0.00330 0.00000 0.00000 0.00003 0.00003 0.00333 D95 -0.00395 0.00000 -0.00001 0.00000 -0.00001 -0.00396 D96 3.14085 0.00000 0.00000 -0.00002 -0.00003 3.14082 D97 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00002 D98 -3.13500 0.00000 -0.00001 -0.00004 -0.00005 -3.13505 D99 3.13836 0.00000 0.00001 0.00005 0.00006 3.13842 D100 0.00338 0.00000 -0.00002 -0.00002 -0.00003 0.00335 D101 -3.10973 0.00000 0.00000 -0.00015 -0.00015 -3.10988 D102 0.02731 0.00000 0.00000 -0.00009 -0.00009 0.02723 D103 0.00179 0.00000 0.00000 -0.00006 -0.00006 0.00173 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13884 D105 -0.02203 0.00000 0.00000 0.00004 0.00004 -0.02199 D106 3.10883 0.00000 0.00000 0.00014 0.00014 3.10897 D107 -3.13280 0.00000 0.00000 -0.00005 -0.00006 -3.13285 D108 -0.00194 0.00000 0.00000 0.00005 0.00005 -0.00190 D109 3.13912 0.00000 -0.00001 0.00006 0.00005 3.13918 D110 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D111 0.00212 0.00000 -0.00001 0.00000 -0.00001 0.00211 D112 -3.13748 0.00000 0.00000 -0.00005 -0.00005 -3.13753 D113 -3.14040 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D115 -0.00081 0.00000 0.00000 0.00006 0.00005 -0.00076 D116 3.14028 0.00000 -0.00001 0.00004 0.00003 3.14031 D117 0.00070 0.00000 0.00000 -0.00007 -0.00007 0.00064 D118 3.14116 0.00000 0.00000 -0.00004 -0.00005 3.14112 D119 -3.14039 0.00000 0.00001 -0.00005 -0.00004 -3.14043 D120 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D121 3.13174 0.00000 0.00000 0.00011 0.00012 3.13185 D122 0.00070 0.00000 0.00000 0.00002 0.00002 0.00071 D123 -0.00875 0.00000 0.00001 0.00009 0.00010 -0.00865 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001791 0.000006 NO RMS Displacement 0.000291 0.000004 NO Predicted change in Energy=-5.943797D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992731 7.928714 6.678084 2 9 0 -2.005979 10.812781 2.835761 3 9 0 2.412768 9.467608 0.000580 4 8 0 1.073013 8.393365 4.472298 5 7 0 1.117121 11.170757 5.083850 6 7 0 2.153022 10.907827 5.912528 7 7 0 2.697551 12.553736 4.460756 8 7 0 -0.511482 7.358316 6.486570 9 7 0 3.789972 4.280239 11.977466 10 6 0 3.071521 11.761709 5.500431 11 6 0 1.461878 12.147314 4.227058 12 6 0 -0.104616 10.396460 5.145733 13 6 0 -0.064273 9.169224 4.194040 14 6 0 -1.365230 8.320029 4.372715 15 6 0 -1.374206 7.104804 3.434114 16 6 0 -1.499484 7.859930 5.800949 17 6 0 -2.209177 7.236137 8.041100 18 6 0 -0.890983 7.007118 7.765654 19 6 0 2.997862 4.742746 11.267570 20 6 0 0.109567 6.428418 8.681458 21 6 0 -0.108291 6.397745 10.064336 22 6 0 0.832960 5.842507 10.916200 23 6 0 2.017411 5.314885 10.389096 24 6 0 2.250962 5.347705 9.009952 25 6 0 1.300234 5.901736 8.167060 26 6 0 0.063068 9.652258 2.751919 27 6 0 1.188512 9.324734 1.997847 28 6 0 1.313944 9.798492 0.702129 29 6 0 0.353900 10.599143 0.106010 30 6 0 -0.774534 10.932069 0.846969 31 6 0 -0.898368 10.457718 2.141574 32 1 0 4.043185 11.819512 5.970292 33 1 0 0.790955 12.526826 3.469922 34 1 0 0.903485 7.945536 5.320830 35 1 0 -2.219632 8.957848 4.136374 36 1 0 -2.757665 7.022600 8.946350 37 1 0 -1.011308 6.824952 10.486175 38 1 0 0.658518 5.824262 11.985769 39 1 0 3.169453 4.939008 8.604556 40 1 0 1.474816 5.923470 7.097867 41 1 0 1.961551 8.704433 2.430953 42 1 0 0.486427 10.952269 -0.909361 43 1 0 -1.557633 11.555455 0.432401 44 1 0 -0.946276 11.045176 4.901521 45 1 0 -0.209312 10.061938 6.178149 46 1 0 -0.495417 6.482356 3.615385 47 1 0 -2.271165 6.503950 3.600418 48 1 0 -1.365256 7.427195 2.390548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904586 0.000000 3 F 8.727925 5.419693 0.000000 4 O 4.648836 4.244057 4.790115 0.000000 5 N 5.472049 3.864687 5.515346 2.844266 0.000000 6 N 5.994995 5.174245 6.090388 3.092443 1.352379 7 N 7.660724 5.272071 5.431248 4.466313 2.190579 8 N 2.553160 5.243592 7.420810 2.763919 4.376607 9 N 9.348791 12.642702 13.124454 8.979267 10.106697 10 C 7.270067 5.812223 5.995433 4.049301 2.083853 11 C 6.606638 3.967709 5.093930 3.781996 1.344103 12 C 4.096228 3.020674 5.802808 2.419239 1.447760 13 C 4.035494 2.883821 4.879536 1.404566 2.488692 14 C 2.848967 2.997765 5.891160 2.441378 3.846353 15 C 3.717768 3.808708 5.631445 2.954166 5.045822 16 C 1.733172 4.215235 7.178762 2.944080 4.280471 17 C 1.717973 6.318957 9.538962 4.984807 5.940608 18 C 2.539585 6.326937 8.790060 4.077396 5.344198 19 C 8.191519 11.531658 12.231587 7.950332 9.115641 20 C 3.986057 7.607256 9.481511 4.744078 6.037196 21 C 4.704313 8.680211 10.819380 6.053831 7.006321 22 C 6.078635 9.902358 11.609820 6.934579 7.904891 23 C 6.760565 10.171893 11.194761 6.736277 7.952824 24 C 6.292499 9.279506 9.908005 5.590521 7.113917 25 C 4.975464 7.966941 8.980232 4.462187 6.107561 26 C 5.265291 2.373773 3.622851 2.358920 2.975697 27 C 6.429330 3.622313 2.346975 2.646450 3.596709 28 C 7.599708 4.074685 1.345016 4.030707 4.595795 29 C 7.843679 3.614722 2.351686 4.944396 5.068348 30 C 6.924048 2.342217 3.608312 4.795983 4.646126 31 C 5.600191 1.354536 4.065439 3.685128 3.636978 32 H 8.071146 6.887029 6.620209 4.775394 3.125461 33 H 6.763965 3.341100 4.901574 4.262607 2.133089 34 H 4.125884 4.781385 5.735826 0.974319 3.240965 35 H 2.849051 2.275526 6.230873 3.357529 4.114438 36 H 2.453840 7.229786 10.617827 6.047334 6.865864 37 H 4.432368 8.684526 11.342646 6.555230 7.252679 38 H 6.777304 10.756742 12.648957 7.951374 8.742529 39 H 7.114925 9.724470 9.752395 5.779551 7.445948 40 H 4.914896 7.361171 7.988250 3.627043 5.631894 41 H 6.571513 4.511130 2.587034 2.247966 3.719366 42 H 8.877824 4.500832 2.596729 5.987849 6.030265 43 H 7.363512 2.555136 4.506623 5.765403 5.379431 44 H 4.129951 2.333311 6.147447 3.360634 2.075240 45 H 3.542316 3.868246 6.737276 2.708953 2.046068 46 H 4.208165 4.652117 5.516891 2.616530 5.170859 47 H 3.467368 4.384182 6.609186 3.938730 5.954842 48 H 4.613368 3.474325 4.914132 3.348481 5.237398 6 7 8 9 10 6 N 0.000000 7 N 2.261233 0.000000 8 N 4.475281 6.433834 0.000000 9 N 9.131703 11.231433 7.624107 0.000000 10 C 1.320068 1.359442 5.761967 9.921722 0.000000 11 C 2.203365 1.321621 5.651022 11.286263 2.088330 12 C 2.438524 3.602107 3.345700 9.962357 3.475279 13 C 3.300354 4.376498 2.955517 9.966901 4.273271 14 C 4.630963 5.868409 2.474300 10.036347 5.727274 15 C 5.748639 6.879249 3.182145 10.374766 6.761725 16 C 4.758458 6.437627 1.303012 8.884925 6.017332 17 C 6.086123 8.072899 2.305137 7.760290 7.404159 18 C 5.283519 7.386806 1.379643 6.861965 6.590813 19 C 8.209656 10.365060 6.481872 1.159872 9.084667 20 C 5.648698 7.876009 2.463320 5.387367 6.880124 21 C 6.533903 8.784594 3.726348 4.831185 7.727390 22 C 7.241323 9.496845 4.871019 3.508688 8.329386 23 C 7.165128 9.381300 5.079432 2.595262 8.159151 24 C 6.365421 8.533553 4.247483 3.509156 7.357276 25 C 5.556177 7.741983 2.868447 4.831898 6.677399 26 C 3.991718 4.275419 4.420395 11.307481 4.588561 27 C 4.331419 4.332387 5.187043 11.480738 4.663976 28 C 5.392859 4.861380 6.538073 12.795119 5.474212 29 C 6.086689 5.317608 7.208564 13.880441 6.151163 30 C 5.850731 5.267318 6.681767 13.746619 6.093861 31 C 4.871722 4.764718 5.351165 12.525436 5.361187 32 H 2.099338 2.151398 6.396390 9.643179 1.080852 33 H 3.231518 2.148857 6.124541 12.222054 3.147912 34 H 3.269039 5.019354 1.925074 8.128777 4.392701 35 H 5.106588 6.100355 3.316580 10.930604 6.141547 36 H 6.958011 8.970698 3.347919 7.718793 8.265164 37 H 6.899355 9.103861 4.065851 5.634874 8.117802 38 H 8.059803 10.298995 5.827813 3.491430 9.117866 39 H 6.626232 8.682043 4.887556 3.492212 7.496296 40 H 5.168056 7.239466 2.525440 5.645409 6.259897 41 H 4.124678 4.413495 4.937201 10.679538 4.472211 42 H 7.022656 6.024278 8.283244 14.882867 6.958688 43 H 6.649825 5.943972 7.440656 14.656540 6.867061 44 H 3.262920 3.968312 4.036628 10.874991 4.124900 45 H 2.523233 4.196230 2.737883 9.113419 3.756646 46 H 5.645874 6.911683 3.001877 9.650818 6.644398 47 H 6.656832 7.875801 3.486588 10.576257 7.732941 48 H 6.074325 6.861020 4.184623 11.330875 6.938615 11 12 13 14 15 11 C 0.000000 12 C 2.522569 0.000000 13 C 3.346527 1.553530 0.000000 14 C 4.760448 2.549170 1.563824 0.000000 15 C 5.839438 3.921288 2.560321 1.535521 0.000000 16 C 5.443203 2.967988 2.521158 1.506508 2.487532 17 C 7.221026 4.774931 4.810126 3.917157 4.683882 18 C 6.669275 4.355456 4.256123 3.668880 4.359505 19 C 10.332264 8.891948 8.888487 8.909128 9.276709 20 C 7.374022 5.319078 5.261099 4.931378 5.494880 21 C 8.342469 6.338959 6.491796 6.137558 6.786923 22 C 9.213618 7.410522 7.553775 7.333986 7.902315 23 C 9.217452 7.603833 7.587362 7.527948 7.942207 24 C 8.350654 6.780182 6.569424 6.589046 6.878896 25 C 7.386271 5.595049 5.321959 5.229713 5.567834 26 C 3.218386 2.512429 1.526188 2.538079 3.003442 27 C 3.607086 3.567907 2.533163 3.629191 3.682183 28 C 4.238393 4.702711 3.806429 4.778810 4.684639 29 C 4.539547 5.064596 4.351037 5.133667 5.125722 30 C 4.231236 4.383496 3.849022 4.427477 4.658420 31 C 3.574176 3.107855 2.562917 3.125006 3.624791 32 H 3.132007 4.461975 5.200991 6.636986 7.616350 33 H 1.080473 2.854619 3.539668 4.812620 5.838452 34 H 4.377565 2.655928 1.924480 2.487214 3.074801 35 H 4.871800 2.749855 2.166467 1.092096 2.154458 36 H 8.144873 5.732914 5.869141 4.953820 5.683790 37 H 8.580253 6.488304 6.781110 6.303563 7.066936 38 H 10.041114 8.262776 8.510126 8.263353 8.882711 39 H 8.604533 7.243396 6.914071 7.064216 7.215884 40 H 6.854046 5.129627 4.619083 4.608233 4.789109 41 H 3.915239 3.808154 2.725522 3.871134 3.833069 42 H 5.363062 6.109208 5.433896 6.185277 6.093498 43 H 4.885402 5.066559 4.698313 5.102065 5.371426 44 H 2.732912 1.090350 2.190354 2.807416 4.226457 45 H 3.308840 1.090297 2.180519 2.762243 4.198970 46 H 6.024691 4.220770 2.782083 2.169601 1.092048 47 H 6.795281 4.715249 3.510904 2.171475 1.092346 48 H 5.800429 4.242263 2.824855 2.173969 1.092267 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226573 1.366000 0.000000 19 C 7.734785 6.613650 5.702097 0.000000 20 C 3.596610 2.537527 1.474684 4.227495 0.000000 21 C 4.716977 3.034816 2.503574 3.719540 1.400269 22 C 5.972946 4.411689 3.775479 2.453516 2.420880 23 C 6.316399 5.202725 4.266715 1.435389 2.792105 24 C 5.538485 4.939402 3.764804 2.453706 2.421037 25 C 4.155890 3.756655 2.486851 3.719995 1.399888 26 C 3.866599 6.243090 5.748436 10.258296 6.749425 27 C 4.882065 7.240679 6.554635 10.497435 7.363656 28 C 6.137700 8.534550 7.908657 11.833203 8.745148 29 C 6.585640 8.991375 8.551171 12.878989 9.539023 30 C 5.874139 8.214233 7.955313 12.693605 9.079853 31 C 4.527788 6.848446 6.598255 11.450996 7.747340 32 H 6.813820 8.024188 7.122392 8.901375 7.203309 33 H 5.697343 7.608406 7.193706 11.236799 8.050775 34 H 2.451958 4.194255 3.174572 7.071633 3.771707 35 H 2.120106 4.267468 4.329241 9.789959 5.699209 36 H 3.489655 1.079776 2.208798 6.611497 2.940109 37 H 4.822949 2.753608 2.729267 4.584714 2.161158 38 H 6.859512 5.077152 4.648599 2.675448 3.403648 39 H 6.179885 5.875708 4.633355 2.675743 3.403992 40 H 3.778668 4.023007 2.686492 4.593496 2.150962 41 H 4.903960 7.143151 6.283061 9.739338 6.904991 42 H 7.650795 10.059159 9.628986 13.897595 10.610894 43 H 6.517790 8.773443 8.654963 13.585522 9.854593 44 H 3.355712 5.095160 4.950983 9.787923 6.059471 45 H 2.579857 3.931310 3.509526 8.030068 4.423880 46 H 2.771741 4.805425 4.201973 8.589830 5.102354 47 H 2.697500 4.501066 4.416703 9.468353 5.611645 48 H 3.440365 5.716419 5.412316 10.249126 6.538212 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407626 1.399696 0.000000 24 C 2.789334 2.426797 1.399164 0.000000 25 C 2.414461 2.789198 2.407526 1.386110 0.000000 26 C 8.005789 9.042257 8.997707 7.904368 6.702294 27 C 8.678549 9.580676 9.336971 8.131125 7.056103 28 C 10.061747 10.963960 10.697426 9.471401 8.420813 29 C 10.818208 11.820123 11.680433 10.509836 9.377724 30 C 10.293873 11.396363 11.419278 10.342777 9.121000 31 C 8.937436 10.064379 10.147518 9.121685 7.867484 32 H 7.961878 8.395960 8.120330 7.371288 6.882561 33 H 9.047683 10.006445 10.069323 9.184952 8.137216 34 H 5.091188 5.977949 5.817945 4.708933 3.526408 35 H 6.793572 8.061620 8.385717 7.534661 6.162444 36 H 2.942707 4.262102 5.272491 5.281635 4.281376 37 H 1.084386 2.133411 3.385686 3.873487 3.402036 38 H 2.146807 1.083854 2.157642 3.408588 3.873027 39 H 3.873303 3.408697 2.157097 1.083977 2.147610 40 H 3.395748 3.872752 3.390719 2.142424 1.083571 41 H 8.238543 9.025728 8.650098 7.391523 6.418362 42 H 11.896194 12.886957 12.719244 11.528986 10.418810 43 H 11.021648 12.176319 12.282566 11.252375 9.997844 44 H 6.996821 8.149222 8.469543 7.717689 6.493499 45 H 5.342188 6.429546 6.724946 6.024621 4.851988 46 H 6.461114 7.448214 7.318501 6.158847 4.927396 47 H 6.817003 7.974570 8.117383 7.144900 5.828531 48 H 7.843899 8.945957 8.937621 7.824182 6.542168 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405767 1.385303 0.000000 29 C 2.825245 2.428939 1.384950 0.000000 30 C 2.443016 2.785964 2.380697 1.390404 0.000000 31 C 1.394864 2.378945 2.720461 2.394097 1.384321 32 H 5.558439 5.491211 6.267919 7.034908 7.088470 33 H 3.050982 3.546611 3.921480 3.901652 3.445851 34 H 3.196639 3.609106 4.993428 5.876906 5.634763 35 H 2.758558 4.040217 4.998688 5.055764 4.099517 36 H 7.296754 8.315879 9.604726 10.031207 9.209600 37 H 8.304617 9.118105 10.486958 11.129068 10.480399 38 H 10.013595 10.596829 11.981011 12.807067 12.337592 39 H 8.131280 8.173576 9.460754 10.591967 10.566550 40 H 5.897809 6.136837 7.479782 8.485543 8.319817 41 H 2.146073 1.081640 2.145971 3.402915 3.867497 42 H 3.908227 3.404945 2.147764 1.083162 2.162204 43 H 3.410131 3.868855 3.377222 2.162179 1.083383 44 H 2.753140 3.993565 4.929270 4.988620 4.059763 45 H 3.461369 4.469039 5.690036 6.121819 5.431213 46 H 3.332530 3.678472 4.770493 5.475855 5.248045 47 H 4.010042 4.742829 5.666313 5.989362 5.424908 48 H 2.668633 3.205713 3.956251 4.270347 3.875013 31 32 33 34 35 31 C 0.000000 32 H 6.397852 0.000000 33 H 2.983208 4.162828 0.000000 34 H 4.434569 5.028639 4.942342 0.000000 35 H 2.823929 7.125676 4.716503 3.490211 0.000000 36 H 7.846146 8.838487 8.537006 5.234523 5.212536 37 H 9.101764 8.419426 9.218857 5.621648 6.806561 38 H 10.990950 9.142481 10.837968 6.998658 8.928388 39 H 9.421968 7.419171 9.465554 4.995667 8.072049 40 H 7.124342 6.529261 7.565313 2.751914 5.623775 41 H 3.367029 5.154012 4.130429 3.169672 4.522718 42 H 3.386805 7.793091 4.663699 6.930344 6.062996 43 H 2.135633 7.880806 3.960550 6.556321 4.572222 44 H 2.822181 5.161064 2.694945 3.633896 2.561996 45 H 4.114046 4.606083 3.796142 2.540171 3.070708 46 H 4.258872 7.391193 6.181548 2.646954 3.061439 47 H 4.432277 8.587346 6.757858 3.887980 2.512274 48 H 3.076368 7.833151 5.640969 3.741980 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726985 2.457332 0.000000 39 H 6.291972 4.957423 4.303611 0.000000 40 H 4.747513 4.298153 4.956589 2.472059 0.000000 41 H 8.218879 8.789593 10.064183 7.331496 5.454425 42 H 11.095111 12.212134 13.878417 11.570332 9.506915 43 H 9.719783 11.124500 13.085801 11.528523 9.238151 44 H 5.985223 7.000206 8.945383 8.242390 6.075977 45 H 4.836799 5.447970 7.241511 6.599086 4.561698 46 H 5.816255 6.898643 8.475139 6.380050 4.040031 47 H 5.393020 7.007419 8.908373 7.555844 5.157662 48 H 6.714242 8.125710 9.936464 8.085083 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287944 0.000000 43 H 4.950474 2.518400 0.000000 44 H 4.476409 5.985618 4.539512 0.000000 45 H 4.538386 7.177015 6.087871 1.771906 0.000000 46 H 3.518124 6.435641 6.082435 4.762011 4.411692 47 H 4.911788 6.908688 6.005261 4.906214 4.853371 48 H 3.563792 5.171487 4.573169 4.423835 4.756469 46 47 48 46 H 0.000000 47 H 1.775942 0.000000 48 H 1.774702 1.771113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318768 0.0729662 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4538634732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4114071475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000460 0.000039 0.000004 Rot= 1.000000 0.000000 -0.000005 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3602 3435. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3646 3574. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775725 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 -0.000001577 -0.000004040 0.000006335 2 9 -0.000006254 0.000009713 0.000005918 3 9 -0.000014545 0.000004241 0.000009402 4 8 0.000005476 0.000007649 0.000001729 5 7 0.000004577 -0.000012230 -0.000002584 6 7 -0.000002737 0.000003937 0.000000744 7 7 -0.000016080 -0.000014513 -0.000002309 8 7 -0.000005343 0.000003539 -0.000024989 9 7 0.000014346 -0.000009966 0.000008213 10 6 0.000004973 0.000003164 -0.000005096 11 6 0.000019304 0.000009010 0.000006500 12 6 0.000010286 0.000014812 -0.000003264 13 6 -0.000003163 -0.000003383 -0.000003471 14 6 0.000008190 -0.000003045 0.000016678 15 6 -0.000005109 -0.000001662 0.000008672 16 6 0.000002638 -0.000006195 0.000005043 17 6 0.000005997 0.000000504 0.000000624 18 6 -0.000003869 0.000001691 0.000007020 19 6 -0.000007913 -0.000003158 -0.000001363 20 6 -0.000004009 0.000007689 -0.000006791 21 6 0.000002857 -0.000007078 -0.000005868 22 6 -0.000012529 0.000008982 0.000000147 23 6 0.000003470 0.000001475 -0.000011267 24 6 -0.000003222 -0.000001221 -0.000006064 25 6 -0.000001854 0.000003957 -0.000002156 26 6 -0.000000813 -0.000002260 0.000007934 27 6 0.000013055 -0.000002043 -0.000017124 28 6 0.000000768 -0.000000801 -0.000010075 29 6 0.000002328 0.000000145 0.000012390 30 6 0.000006848 -0.000000694 -0.000006069 31 6 -0.000007828 0.000006726 -0.000020844 32 1 0.000001682 -0.000004952 -0.000002119 33 1 0.000003850 0.000004369 -0.000001000 34 1 0.000003838 -0.000014293 0.000015972 35 1 0.000000875 -0.000000596 0.000004734 36 1 -0.000006101 0.000003307 0.000004569 37 1 0.000002099 0.000001094 0.000004903 38 1 -0.000000795 -0.000002050 0.000002379 39 1 0.000001749 -0.000004331 -0.000002184 40 1 0.000001987 -0.000004749 0.000001505 41 1 -0.000004513 0.000001950 -0.000002175 42 1 -0.000000640 0.000000940 0.000001487 43 1 -0.000000249 0.000000024 0.000001681 44 1 -0.000004999 -0.000002122 0.000004453 45 1 -0.000003579 -0.000004508 0.000004276 46 1 -0.000005521 0.000004587 -0.000002981 47 1 0.000001763 0.000005703 0.000003115 48 1 0.000000285 0.000000682 -0.000006630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024989 RMS 0.000007016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023911 RMS 0.000005297 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 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 1.54D-08 DEPred=-5.94D-10 R=-2.58D+01 Trust test=-2.58D+01 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00033 0.00215 0.00244 0.00299 0.00405 Eigenvalues --- 0.00705 0.00809 0.00918 0.01212 0.01339 Eigenvalues --- 0.01475 0.01569 0.01784 0.01862 0.01943 Eigenvalues --- 0.01977 0.02007 0.02045 0.02100 0.02131 Eigenvalues --- 0.02180 0.02194 0.02208 0.02243 0.02304 Eigenvalues --- 0.02337 0.02421 0.02550 0.02662 0.02868 Eigenvalues --- 0.03088 0.03343 0.03584 0.04078 0.04245 Eigenvalues --- 0.04394 0.04805 0.05124 0.05219 0.05400 Eigenvalues --- 0.05544 0.05765 0.06215 0.06344 0.06488 Eigenvalues --- 0.07357 0.07662 0.08115 0.08493 0.10704 Eigenvalues --- 0.11627 0.12145 0.12679 0.13178 0.13802 Eigenvalues --- 0.14197 0.14311 0.14619 0.15302 0.15414 Eigenvalues --- 0.15463 0.15641 0.15842 0.16174 0.16743 Eigenvalues --- 0.17242 0.17461 0.18122 0.18755 0.20150 Eigenvalues --- 0.20319 0.20559 0.21254 0.21781 0.22158 Eigenvalues --- 0.22369 0.22600 0.23018 0.23216 0.23697 Eigenvalues --- 0.23987 0.24292 0.24386 0.24884 0.26114 Eigenvalues --- 0.26986 0.27982 0.28639 0.28947 0.29035 Eigenvalues --- 0.30296 0.31228 0.32521 0.33181 0.33474 Eigenvalues --- 0.33626 0.34207 0.34609 0.34765 0.34783 Eigenvalues --- 0.34996 0.35137 0.35378 0.35513 0.35535 Eigenvalues --- 0.35651 0.35686 0.35754 0.35996 0.36347 Eigenvalues --- 0.37151 0.37283 0.38074 0.38710 0.39008 Eigenvalues --- 0.40450 0.41150 0.42179 0.42532 0.43600 Eigenvalues --- 0.44497 0.44936 0.45986 0.47057 0.47490 Eigenvalues --- 0.47790 0.48544 0.48711 0.49261 0.51000 Eigenvalues --- 0.51260 0.52169 0.52676 0.55280 0.59206 Eigenvalues --- 0.60074 0.62582 1.27045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-1.22203538D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01559 0.29841 0.24233 0.15011 0.29357 Iteration 1 RMS(Cart)= 0.00029193 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 3.27522 0.00000 0.00001 0.00000 0.00002 3.27524 R2 3.24650 -0.00001 -0.00001 0.00000 -0.00001 3.24649 R3 2.55970 0.00001 0.00002 0.00000 0.00002 2.55972 R4 2.54171 -0.00002 -0.00004 0.00000 -0.00004 2.54167 R5 2.65424 0.00002 0.00002 0.00000 0.00002 2.65427 R6 1.84120 0.00002 0.00004 0.00000 0.00004 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.53999 0.00001 0.00002 0.00000 0.00002 2.54000 R9 2.73587 0.00000 -0.00002 0.00000 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 -0.00001 -0.00001 0.00000 -0.00001 2.56896 R12 2.49750 -0.00002 -0.00004 0.00000 -0.00004 2.49746 R13 2.46234 -0.00002 -0.00003 0.00000 -0.00003 2.46231 R14 2.60715 0.00001 0.00002 0.00000 0.00002 2.60717 R15 2.19184 0.00002 0.00002 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93575 0.00000 0.00004 0.00000 0.00004 2.93578 R19 2.06046 0.00000 0.00000 0.00000 0.00001 2.06047 R20 2.06036 0.00001 0.00002 0.00000 0.00002 2.06038 R21 2.95520 0.00001 -0.00001 0.00000 -0.00001 2.95519 R22 2.88408 0.00002 0.00005 0.00000 0.00005 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84689 -0.00001 -0.00004 0.00000 -0.00003 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06367 -0.00001 -0.00001 0.00000 -0.00001 2.06366 R27 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R28 2.06408 0.00001 0.00002 0.00000 0.00002 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04048 0.00001 0.00001 0.00000 0.00001 2.04049 R31 2.78675 -0.00001 -0.00003 0.00000 -0.00003 2.78672 R32 2.71249 0.00001 0.00003 0.00000 0.00003 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61842 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64504 0.00001 0.00003 0.00000 0.00003 2.64507 R38 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61938 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 2.63379 0.00001 0.00003 0.00000 0.00003 2.63382 R44 2.63591 0.00002 0.00005 0.00000 0.00005 2.63596 R45 2.61784 -0.00001 -0.00001 0.00000 -0.00001 2.61783 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61718 -0.00001 -0.00002 0.00000 -0.00002 2.61715 R48 2.62748 -0.00001 -0.00002 0.00000 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 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3.13185 0.00000 -0.00012 0.00000 -0.00012 3.13174 D122 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00865 0.00000 -0.00010 0.00000 -0.00009 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001833 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-1.566754D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992849 7.928294 6.677974 2 9 0 -2.006143 10.812795 2.835730 3 9 0 2.412813 9.468089 0.000668 4 8 0 1.072939 8.393323 4.472263 5 7 0 1.117117 11.170508 5.083939 6 7 0 2.152919 10.907375 5.912669 7 7 0 2.697901 12.553068 4.460845 8 7 0 -0.511528 7.358188 6.486444 9 7 0 3.790078 4.280711 11.977659 10 6 0 3.071652 11.760997 5.500559 11 6 0 1.462147 12.146969 4.227133 12 6 0 -0.104720 10.396375 5.145724 13 6 0 -0.064387 9.169140 4.193999 14 6 0 -1.365320 8.319915 4.372670 15 6 0 -1.374343 7.104777 3.433961 16 6 0 -1.499579 7.859695 5.800846 17 6 0 -2.209199 7.235884 8.041015 18 6 0 -0.890983 7.007019 7.765561 19 6 0 2.997949 4.743165 11.267738 20 6 0 0.109636 6.428530 8.681395 21 6 0 -0.108236 6.397971 10.064274 22 6 0 0.833021 5.842885 10.916216 23 6 0 2.017516 5.315253 10.389182 24 6 0 2.251082 5.347953 9.010036 25 6 0 1.300346 5.901872 8.167073 26 6 0 0.062928 9.652253 2.751873 27 6 0 1.188419 9.324848 1.997791 28 6 0 1.313928 9.798806 0.702160 29 6 0 0.353924 10.599534 0.106109 30 6 0 -0.774585 10.932293 0.847012 31 6 0 -0.898506 10.457769 2.141543 32 1 0 4.043325 11.818542 5.970429 33 1 0 0.791364 12.526664 3.469962 34 1 0 0.903434 7.945394 5.320771 35 1 0 -2.219731 8.957752 4.136415 36 1 0 -2.757689 7.022359 8.946276 37 1 0 -1.011265 6.825179 10.486091 38 1 0 0.658539 5.824713 11.985784 39 1 0 3.169591 4.939230 8.604692 40 1 0 1.474966 5.923452 7.097885 41 1 0 1.961452 8.704526 2.430867 42 1 0 0.486532 10.952839 -0.909188 43 1 0 -1.557677 11.555704 0.432474 44 1 0 -0.946341 11.045145 4.901506 45 1 0 -0.209534 10.061788 6.178116 46 1 0 -0.495490 6.482381 3.615053 47 1 0 -2.271232 6.503857 3.600361 48 1 0 -1.365544 7.427229 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648876 4.244153 4.790151 0.000000 5 N 5.472177 3.864861 5.515135 2.844092 0.000000 6 N 5.994959 5.174388 6.090226 3.092181 1.352375 7 N 7.660864 5.272341 5.430613 4.465883 2.190570 8 N 2.553166 5.243653 7.420832 2.763868 4.376447 9 N 9.348776 12.642752 13.124560 8.979275 10.106305 10 C 7.270082 5.812435 5.995023 4.048886 2.083857 11 C 6.606878 3.968004 5.093444 3.781724 1.344113 12 C 4.096401 3.020743 5.802697 2.419225 1.447752 13 C 4.035557 2.883906 4.879540 1.404577 2.488658 14 C 2.848972 2.997882 5.891265 2.441396 3.846333 15 C 3.717709 3.808733 5.631634 2.954254 5.045787 16 C 1.733181 4.215367 7.178844 2.944103 4.280483 17 C 1.717969 6.319059 9.539020 4.984785 5.940533 18 C 2.539573 6.326985 8.790080 4.077332 5.343987 19 C 8.191497 11.531700 12.231686 7.950332 9.115242 20 C 3.986025 7.607240 9.481486 4.743960 6.036810 21 C 4.704243 8.680125 10.819311 6.053692 7.005879 22 C 6.078561 9.902279 11.609782 6.934466 7.904413 23 C 6.760532 10.171894 11.194799 6.736220 7.952380 24 C 6.292494 9.279575 9.908097 5.590499 7.113527 25 C 4.975472 7.967011 8.980293 4.462136 6.107194 26 C 5.265366 2.373805 3.622844 2.358977 2.975726 27 C 6.429423 3.622342 2.346947 2.646524 3.596645 28 C 7.599835 4.074698 1.344996 4.030774 4.595681 29 C 7.843840 3.614723 2.351661 4.944457 5.068260 30 C 6.924221 2.342225 3.608281 4.796057 4.646163 31 C 5.600333 1.354548 4.065421 3.685212 3.637090 32 H 8.071084 6.887229 6.619762 4.774916 3.125461 33 H 6.764364 3.341503 4.901019 4.262441 2.133119 34 H 4.125931 4.781533 5.735881 0.974340 3.240850 35 H 2.849038 2.275651 6.230996 3.357536 4.114443 36 H 2.453815 7.229868 10.617890 6.047317 6.865778 37 H 4.432300 8.684404 11.342547 6.555082 7.252250 38 H 6.777206 10.756625 12.648900 7.951256 8.742041 39 H 7.114942 9.724604 9.752564 5.779591 7.445615 40 H 4.914985 7.361369 7.988398 3.627089 5.631663 41 H 6.571572 4.511156 2.587011 2.248021 3.719242 42 H 8.878006 4.500828 2.596705 5.987905 6.030140 43 H 7.363701 2.555127 4.506593 5.765474 5.379500 44 H 4.130229 2.333366 6.147295 3.360640 2.075296 45 H 3.542386 3.868250 6.737214 2.708957 2.046091 46 H 4.208200 4.652086 5.516925 2.616577 5.170751 47 H 3.467197 4.384277 6.609443 3.938753 5.954792 48 H 4.613292 3.474297 4.914460 3.348684 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474955 6.433527 0.000000 9 N 9.131104 11.230638 7.624180 0.000000 10 C 1.320067 1.359437 5.761587 9.920869 0.000000 11 C 2.203360 1.321601 5.650868 11.285741 2.088324 12 C 2.438495 3.602093 3.345684 9.962236 3.475262 13 C 3.300263 4.376347 2.955468 9.966896 4.273121 14 C 4.630826 5.868315 2.474251 10.036391 5.727120 15 C 5.748506 6.879065 3.182188 10.375036 6.761515 16 C 4.758318 6.437561 1.302996 8.884966 6.017182 17 C 6.085866 8.072774 2.305154 7.760254 7.403915 18 C 5.283116 7.386467 1.379654 6.861987 6.590373 19 C 8.209038 10.364284 6.481940 1.159880 9.083818 20 C 5.648088 7.875413 2.463315 5.387405 6.879424 21 C 6.533251 8.783965 3.726329 4.831220 7.726658 22 C 7.240626 9.496112 4.871020 3.508737 8.328557 23 C 7.164449 9.380515 5.079470 2.595287 8.158276 24 C 6.364785 8.532787 4.247538 3.509174 7.356419 25 C 5.555562 7.741298 2.868494 4.831924 6.676614 26 C 3.991745 4.275324 4.420380 11.307530 4.588518 27 C 4.331388 4.332041 5.187059 11.480841 4.663772 28 C 5.392795 4.860973 6.538107 12.795216 5.473976 29 C 6.086648 5.317354 7.208606 13.880503 6.151027 30 C 5.850793 5.267339 6.681813 13.746672 6.093914 31 C 4.871830 4.764828 5.351198 12.525495 5.361301 32 H 2.099333 2.151403 6.395914 9.642087 1.080850 33 H 3.231524 2.148821 6.124527 12.221658 3.147901 34 H 3.268774 5.018988 1.925025 8.128762 4.392302 35 H 5.106483 6.100382 3.316503 10.930582 6.141482 36 H 6.957742 8.970579 3.347953 7.718754 8.264918 37 H 6.898736 9.103307 4.065834 5.634891 8.117145 38 H 8.059115 10.298274 5.827807 3.491496 9.117057 39 H 6.625660 8.681272 4.887635 3.492214 7.495448 40 H 5.167576 7.238878 2.525567 5.645399 6.259216 41 H 4.124579 4.412986 4.937202 10.679665 4.471864 42 H 7.022581 6.023964 8.283297 14.882927 6.958506 43 H 6.649916 5.944111 7.440707 14.656579 6.867191 44 H 3.262950 3.968440 4.036674 10.874887 4.124994 45 H 2.523225 4.196269 2.737831 9.113311 3.756672 46 H 5.645678 6.911320 3.002029 9.651249 6.644052 47 H 6.656639 7.875638 3.486533 10.576435 7.732702 48 H 6.074320 6.860944 4.184694 11.331218 6.938539 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346471 1.553549 0.000000 14 C 4.760472 2.549198 1.563820 0.000000 15 C 5.839392 3.921313 2.560320 1.535518 0.000000 16 C 5.443263 2.968090 2.521186 1.506490 2.487515 17 C 7.221027 4.774960 4.810117 3.917142 4.683921 18 C 6.669091 4.355398 4.256065 3.668841 4.359582 19 C 10.331753 8.891816 8.888472 8.909164 9.276972 20 C 7.373621 5.318902 5.260985 4.931322 5.495004 21 C 8.342020 6.338721 6.491643 6.137465 6.787021 22 C 9.213095 7.410278 7.553643 7.333919 7.902466 23 C 9.216921 7.603653 7.587296 7.527946 7.942431 24 C 8.350162 6.780065 6.569405 6.589088 6.879153 25 C 7.385834 5.594937 5.321923 5.229742 5.568060 26 C 3.218356 2.512439 1.526216 2.538110 3.003436 27 C 3.606835 3.567893 2.533199 3.629260 3.682262 28 C 4.238074 4.702649 3.806464 4.778926 4.684798 29 C 4.539333 5.064518 4.351074 5.133810 5.125898 30 C 4.231267 4.383475 3.849079 4.427613 4.658529 31 C 3.574320 3.107888 2.562985 3.125102 3.624820 32 H 3.132000 4.461947 5.200801 6.636766 7.616061 33 H 1.080474 2.854694 3.539704 4.812786 5.838531 34 H 4.377378 2.655998 1.924538 2.487248 3.074892 35 H 4.871915 2.749838 2.166450 1.092095 2.154446 36 H 8.144872 5.732924 5.869130 4.953807 5.683841 37 H 8.579847 6.488049 6.780940 6.303451 7.067003 38 H 10.040586 8.262510 8.509978 8.263264 8.882840 39 H 8.604063 7.243343 6.914114 7.064308 7.216190 40 H 6.853725 5.129657 4.619162 4.608367 4.789408 41 H 3.914881 3.808132 2.725532 3.871167 3.833135 42 H 5.362794 6.109107 5.433931 6.185440 6.093716 43 H 4.885525 5.066542 4.698369 5.102204 5.371525 44 H 2.733059 1.090353 2.190389 2.807506 4.226508 45 H 3.308902 1.090307 2.180507 2.762172 4.198938 46 H 6.024495 4.220783 2.782032 2.169589 1.092042 47 H 6.795268 4.715254 3.510884 2.171452 1.092338 48 H 5.800462 4.242323 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613605 5.702111 0.000000 20 C 3.596578 2.537499 1.474666 4.227526 0.000000 21 C 4.716915 3.034753 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453541 2.420887 23 C 6.316405 5.202675 4.266711 1.435407 2.792119 24 C 5.538520 4.939372 3.764810 2.453731 2.421042 25 C 4.155921 3.756646 2.486863 3.720024 1.399888 26 C 3.866643 6.243110 5.748415 10.258335 6.749356 27 C 4.882134 7.240727 6.554648 10.497529 7.363627 28 C 6.137798 8.534622 7.908687 11.833294 8.745129 29 C 6.585758 8.991466 8.551208 12.879048 9.538998 30 C 5.874261 8.214331 7.955353 12.693653 9.079829 31 C 4.527888 6.848519 6.598280 11.451047 7.747308 32 H 6.813590 8.023847 7.121843 8.900295 7.202464 33 H 5.697547 7.608564 7.193674 11.236422 8.050530 34 H 2.451996 4.194235 3.174504 7.071610 3.771576 35 H 2.120065 4.267416 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611450 2.940126 37 H 4.822882 2.753565 2.729252 4.584708 2.161174 38 H 6.859452 5.077059 4.648564 2.675476 3.403656 39 H 6.179953 5.875690 4.633374 2.675764 3.404001 40 H 3.778791 4.023064 2.686563 4.593498 2.150984 41 H 4.904001 7.143178 6.283062 9.739455 6.904961 42 H 7.650930 10.059266 9.629035 13.897653 10.610877 43 H 6.517919 8.773552 8.655009 13.585556 9.854570 44 H 3.355886 5.095271 4.950993 9.787812 6.059355 45 H 2.579876 3.931257 3.509411 8.029940 4.423668 46 H 2.771801 4.805591 4.202187 8.590260 5.102636 47 H 2.697384 4.501012 4.416690 9.468524 5.611694 48 H 3.440366 5.716449 5.412404 10.249456 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005677 9.042170 8.997693 7.904405 6.702310 27 C 8.678483 9.580641 9.337007 8.131206 7.056156 28 C 10.061680 10.963919 10.697461 9.471491 8.420879 29 C 10.818122 11.820053 11.680443 10.509910 9.377787 30 C 10.293785 11.396287 11.419281 10.342846 9.121062 31 C 8.937346 10.064305 10.147522 9.121750 7.867538 32 H 7.961006 8.394959 8.119240 7.370202 6.881581 33 H 9.047381 10.006065 10.068938 9.184612 8.136940 34 H 5.091052 5.977835 5.817870 4.708878 3.526323 35 H 6.793408 8.061476 8.385651 7.534653 6.162430 36 H 2.942682 4.262044 5.272453 5.281618 4.281389 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083569 41 H 8.238489 9.025713 8.650150 7.391612 6.418410 42 H 11.896110 12.886887 12.719255 11.529067 10.418881 43 H 11.021554 12.176230 12.282559 11.252439 9.997906 44 H 6.996629 8.149010 8.469397 7.717611 6.493441 45 H 5.341913 6.429281 6.724762 6.024503 4.851864 46 H 6.461388 7.448549 7.318894 6.159255 4.927769 47 H 6.817032 7.974648 8.117525 7.145069 5.828672 48 H 7.844011 8.946136 8.937898 7.824508 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558369 5.490979 6.267663 7.034764 7.088518 33 H 3.050986 3.546346 3.921098 3.901370 3.445879 34 H 3.196726 3.609197 4.993517 5.876999 5.634877 35 H 2.758590 4.040292 4.998822 5.055938 4.099687 36 H 7.296770 8.315928 9.604799 10.031294 9.209689 37 H 8.304479 9.118014 10.486862 11.128949 10.480279 38 H 10.013487 10.596778 11.980947 12.806965 12.337482 39 H 8.131386 8.173728 9.460918 10.592117 10.566690 40 H 5.897934 6.136983 7.479946 8.485718 8.319999 41 H 2.146072 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753125 3.993518 4.929167 4.988496 4.059700 45 H 3.461373 4.469057 5.690008 6.121758 5.431182 46 H 3.332416 3.678411 4.770494 5.475869 5.248015 47 H 4.010066 4.742932 5.666536 5.989642 5.425120 48 H 2.668693 3.205906 3.956527 4.270607 3.875146 31 32 33 34 35 31 C 0.000000 32 H 6.397950 0.000000 33 H 2.983402 4.162814 0.000000 34 H 4.434693 5.028145 4.942276 0.000000 35 H 2.824040 7.125559 4.716777 3.490233 0.000000 36 H 7.846208 8.838145 8.537163 5.234510 5.212476 37 H 9.101642 8.418655 9.218593 5.621519 6.806367 38 H 10.990845 9.141512 10.837574 6.998546 8.928211 39 H 9.422101 7.418065 9.465230 4.995661 8.072100 40 H 7.124515 6.528377 7.565153 2.751914 5.623883 41 H 3.367036 5.153619 4.130081 3.169737 4.522754 42 H 3.386796 7.792903 4.663347 6.930434 6.063196 43 H 2.135623 7.880942 3.960693 6.556436 4.572401 44 H 2.822179 5.161153 2.695151 3.633992 2.562049 45 H 4.114050 4.606097 3.796250 2.540248 3.070558 46 H 4.258798 7.390754 6.181457 2.647049 3.061419 47 H 4.432375 8.587009 6.758011 3.887974 2.512291 48 H 3.076398 7.833013 5.641094 3.742168 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726899 2.457287 0.000000 39 H 6.291959 4.957421 4.303631 0.000000 40 H 4.747579 4.298185 4.956597 2.472026 0.000000 41 H 8.218913 8.789517 10.064161 7.331655 5.454548 42 H 11.095215 12.212016 13.878312 11.570489 9.507100 43 H 9.719880 11.124371 13.085673 11.528657 9.238338 44 H 5.985311 6.999993 8.945140 8.242371 6.076063 45 H 4.836727 5.447665 7.241226 6.599042 4.561725 46 H 5.816447 6.898891 8.475461 6.380488 4.040447 47 H 5.392985 7.007427 8.908429 7.556053 5.157862 48 H 6.714273 8.125771 9.936615 8.085480 5.700021 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476362 5.985467 4.539455 0.000000 45 H 4.538416 7.176932 6.087830 1.771894 0.000000 46 H 3.518066 6.435691 6.082406 4.762042 4.411714 47 H 4.911850 6.909033 6.005483 4.906283 4.853276 48 H 3.563991 5.171789 4.573259 4.423877 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4650771317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226204596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000498 -0.000047 -0.000001 Rot= 1.000000 0.000000 0.000005 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3670 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3669 3668. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 0.000001954 0.000001252 2 9 0.000000372 0.000001916 0.000001200 3 9 -0.000001567 -0.000000608 -0.000000786 4 8 -0.000000488 -0.000000168 -0.000000555 5 7 0.000001506 -0.000000491 0.000000153 6 7 0.000001886 -0.000001282 -0.000000567 7 7 0.000002246 -0.000001459 -0.000000553 8 7 -0.000000457 0.000000327 -0.000000068 9 7 -0.000000071 -0.000003133 -0.000001953 10 6 0.000001864 -0.000001655 -0.000000473 11 6 0.000001651 -0.000000602 0.000000170 12 6 0.000001313 0.000000240 0.000000282 13 6 -0.000000290 0.000000507 0.000000232 14 6 -0.000000529 0.000001202 0.000000755 15 6 -0.000001810 0.000001328 0.000000599 16 6 -0.000000246 0.000001162 0.000000733 17 6 0.000000107 0.000001269 0.000000676 18 6 -0.000000118 0.000000516 0.000000465 19 6 0.000000074 -0.000002457 -0.000001476 20 6 -0.000000021 -0.000000254 -0.000000098 21 6 0.000000516 -0.000000348 -0.000000034 22 6 0.000000452 -0.000001102 -0.000000627 23 6 -0.000000176 -0.000001705 -0.000001181 24 6 -0.000000590 -0.000001646 -0.000001268 25 6 -0.000000372 -0.000001076 -0.000000786 26 6 -0.000000123 0.000000505 0.000000183 27 6 -0.000000982 -0.000000058 -0.000000131 28 6 -0.000001057 -0.000000177 0.000000037 29 6 -0.000000831 0.000000805 0.000000146 30 6 -0.000000458 0.000001397 0.000000865 31 6 -0.000000018 0.000001143 0.000000894 32 1 0.000002293 -0.000002437 -0.000001079 33 1 0.000001816 -0.000000008 0.000000354 34 1 -0.000000426 -0.000000415 -0.000000271 35 1 -0.000000236 0.000001788 0.000001107 36 1 0.000000471 0.000001498 0.000001118 37 1 0.000000910 0.000000229 0.000000307 38 1 0.000000898 -0.000001089 -0.000000468 39 1 -0.000001038 -0.000002245 -0.000001617 40 1 -0.000001009 -0.000000922 -0.000000859 41 1 -0.000001145 -0.000000571 -0.000000670 42 1 -0.000001012 0.000000768 0.000000201 43 1 -0.000000131 0.000001879 0.000001173 44 1 0.000001336 0.000000927 0.000000844 45 1 0.000001291 0.000000343 0.000000432 46 1 -0.000002039 0.000000834 0.000000051 47 1 -0.000002035 0.000001894 0.000000772 48 1 -0.000001927 0.000001474 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 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 0.000000186 RMS 0.000000056 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 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= -1.54D-08 DEPred=-1.57D-08 R= 9.83D-01 Trust test= 9.83D-01 RLast= 9.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00023 0.00185 0.00416 Eigenvalues --- 0.00435 0.00618 0.00719 0.00808 0.00836 Eigenvalues --- 0.01165 0.01241 0.01522 0.01525 0.01719 Eigenvalues --- 0.01818 0.01896 0.01903 0.01978 0.02015 Eigenvalues --- 0.02111 0.02139 0.02149 0.02163 0.02231 Eigenvalues --- 0.02245 0.02357 0.02423 0.02454 0.02715 Eigenvalues --- 0.02844 0.03136 0.03306 0.03356 0.03853 Eigenvalues --- 0.04343 0.04657 0.04839 0.05024 0.05209 Eigenvalues --- 0.05377 0.05437 0.05745 0.06258 0.06320 Eigenvalues --- 0.06573 0.07321 0.07671 0.07867 0.09039 Eigenvalues --- 0.10019 0.10364 0.11047 0.12828 0.13039 Eigenvalues --- 0.13625 0.13863 0.14551 0.14863 0.15296 Eigenvalues --- 0.15388 0.15667 0.15726 0.15888 0.16203 Eigenvalues --- 0.16619 0.17112 0.17280 0.17813 0.18646 Eigenvalues --- 0.19550 0.19947 0.20140 0.20474 0.20935 Eigenvalues --- 0.21636 0.22058 0.22252 0.22490 0.22902 Eigenvalues --- 0.23237 0.23990 0.24292 0.24558 0.25352 Eigenvalues --- 0.26318 0.26830 0.27286 0.28152 0.28462 Eigenvalues --- 0.29286 0.29799 0.31310 0.31662 0.33053 Eigenvalues --- 0.33714 0.34005 0.34163 0.34440 0.34541 Eigenvalues --- 0.34788 0.35062 0.35100 0.35382 0.35499 Eigenvalues --- 0.35576 0.35661 0.35680 0.35714 0.35846 Eigenvalues --- 0.36188 0.37368 0.37462 0.38733 0.39382 Eigenvalues --- 0.39811 0.40676 0.40840 0.42564 0.43029 Eigenvalues --- 0.43579 0.44101 0.44566 0.45756 0.46178 Eigenvalues --- 0.47439 0.47672 0.48014 0.49624 0.51230 Eigenvalues --- 0.51761 0.52344 0.52895 0.56280 0.57407 Eigenvalues --- 0.61185 0.63790 1.23935 Eigenvalue 1 is 4.39D-07 Eigenvector: D67 D65 D63 D68 D66 1 0.30912 0.30497 0.29942 0.23176 0.22761 D64 D5 D7 D6 D73 1 0.22206 -0.22045 -0.20668 -0.20310 -0.18907 Eigenvalue 2 is 5.92D-05 Eigenvector: D18 D17 D19 D15 D14 1 0.29530 0.26496 0.26250 0.23194 0.20159 D16 D50 D106 D73 D74 1 0.19914 0.19225 0.18074 0.16349 0.15739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-2.02487584D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87641 0.00442 0.14110 0.05354 -0.07548 Iteration 1 RMS(Cart)= 0.00016859 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 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27522 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 -0.00002 -0.00002 2.65425 R6 1.84124 0.00000 0.00000 0.00001 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 -0.00002 -0.00002 2.73584 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 -0.00002 -0.00002 2.46229 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 -0.00002 -0.00001 2.19184 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00003 -0.00003 2.93575 R19 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00002 -0.00002 2.95518 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84685 0.00000 0.00000 -0.00002 -0.00002 2.84683 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00002 0.00002 2.58138 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04051 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71254 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00002 0.00002 2.04921 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R40 2.61938 0.00000 0.00000 -0.00002 -0.00002 2.61936 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63596 0.00000 0.00000 -0.00002 -0.00002 2.63594 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00001 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86042 0.00000 0.00000 -0.00002 -0.00002 1.86040 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11321 0.00000 0.00000 0.00003 0.00003 2.11324 A5 2.25531 0.00000 0.00000 -0.00001 -0.00001 2.25530 A6 1.78844 0.00000 0.00000 0.00002 0.00002 1.78846 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78575 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 -0.00002 -0.00002 2.00885 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00002 0.00001 1.90046 A17 1.86046 0.00000 0.00000 -0.00003 -0.00003 1.86043 A18 1.93142 0.00000 0.00000 0.00001 0.00001 1.93143 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89701 A21 1.91345 0.00000 0.00000 -0.00003 -0.00003 1.91342 A22 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86972 0.00000 0.00000 -0.00002 -0.00003 1.86970 A24 1.91494 0.00000 0.00000 0.00005 0.00005 1.91499 A25 1.90813 0.00000 0.00000 -0.00004 -0.00004 1.90809 A26 1.92757 0.00000 0.00000 0.00005 0.00005 1.92762 A27 1.94420 0.00000 0.00000 -0.00004 -0.00004 1.94416 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90217 0.00000 0.00000 0.00002 0.00002 1.90219 A32 1.88997 0.00000 0.00000 0.00002 0.00002 1.89000 A33 1.92295 0.00000 0.00000 -0.00004 -0.00004 1.92290 A34 1.92521 0.00000 0.00000 0.00004 0.00004 1.92525 A35 1.92880 0.00000 0.00000 -0.00002 -0.00002 1.92877 A36 1.89862 0.00000 0.00000 0.00002 0.00002 1.89864 A37 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 0.00001 0.00001 1.89080 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98481 A40 2.14655 0.00000 0.00000 -0.00001 -0.00001 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92593 A43 2.10966 0.00000 0.00000 0.00003 0.00003 2.10969 A44 2.24737 0.00000 0.00000 -0.00002 -0.00002 2.24734 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08176 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11334 0.00000 0.00000 -0.00002 -0.00002 2.11332 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00002 0.00002 2.07944 A51 2.10629 0.00000 0.00000 -0.00001 -0.00001 2.10627 A52 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10032 A53 2.07642 0.00000 0.00000 0.00003 0.00003 2.07645 A54 2.08790 0.00000 0.00000 0.00001 0.00001 2.08791 A55 2.09914 0.00000 0.00000 -0.00001 -0.00001 2.09913 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09278 A59 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09854 A60 2.08781 0.00000 0.00000 0.00001 0.00001 2.08782 A61 2.09581 0.00000 0.00000 -0.00001 -0.00001 2.09580 A62 2.09956 0.00000 0.00000 0.00000 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 -0.00002 -0.00002 2.10633 A64 2.08530 0.00000 0.00000 -0.00002 -0.00002 2.08528 A65 2.09151 0.00000 0.00000 0.00004 0.00004 2.09155 A66 2.09929 0.00000 0.00000 -0.00001 -0.00001 2.09928 A67 2.13974 0.00000 0.00000 -0.00001 -0.00001 2.13972 A68 2.04374 0.00000 0.00000 0.00002 0.00002 2.04376 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09301 A70 2.08888 0.00000 0.00000 -0.00001 -0.00001 2.08888 A71 2.10127 0.00000 0.00000 0.00002 0.00002 2.10128 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06884 A73 2.07605 0.00000 0.00000 -0.00002 -0.00002 2.07604 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 -0.00002 -0.00002 2.10264 A77 2.11857 0.00000 0.00000 0.00002 0.00002 2.11859 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00001 0.00001 2.11824 A80 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08328 A81 2.08373 0.00000 0.00000 0.00001 0.00001 2.08374 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14157 0.00000 0.00000 0.00004 0.00004 3.14161 A85 3.14182 0.00000 0.00000 -0.00002 -0.00002 3.14180 D1 0.00028 0.00000 0.00000 0.00005 0.00005 0.00033 D2 3.12758 0.00000 0.00000 0.00004 0.00004 3.12761 D3 0.00805 0.00000 0.00000 -0.00004 -0.00004 0.00802 D4 -3.11316 0.00000 0.00000 0.00001 0.00001 -3.11315 D5 1.26609 0.00000 0.00000 0.00012 0.00011 1.26620 D6 -0.84722 0.00000 0.00000 0.00008 0.00008 -0.84714 D7 -2.94834 0.00000 0.00000 0.00004 0.00004 -2.94830 D8 0.00503 0.00000 0.00000 0.00004 0.00004 0.00507 D9 3.08677 0.00000 0.00000 0.00004 0.00004 3.08681 D10 -0.00601 0.00000 0.00000 -0.00004 -0.00004 -0.00604 D11 -3.13994 0.00000 0.00000 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-3.13621 D30 0.95378 0.00000 0.00000 -0.00002 -0.00002 0.95375 D31 3.07582 0.00000 0.00000 -0.00002 -0.00002 3.07580 D32 -1.09103 0.00000 0.00000 0.00005 0.00004 -1.09099 D33 3.07768 0.00000 0.00000 0.00001 0.00001 3.07769 D34 -1.08346 0.00000 0.00000 0.00001 0.00001 -1.08345 D35 1.03287 0.00000 0.00000 0.00008 0.00008 1.03295 D36 -1.11038 0.00000 0.00000 0.00001 0.00000 -1.11038 D37 1.01167 0.00000 0.00000 0.00001 0.00000 1.01167 D38 3.12800 0.00000 0.00000 0.00007 0.00007 3.12807 D39 -1.04274 0.00000 0.00000 0.00007 0.00007 -1.04267 D40 1.08906 0.00000 0.00000 0.00006 0.00006 1.08911 D41 -3.13099 0.00000 0.00000 0.00008 0.00008 -3.13091 D42 3.12802 0.00000 0.00000 0.00009 0.00009 3.12811 D43 -1.02337 0.00000 0.00000 0.00007 0.00007 -1.02329 D44 1.03978 0.00000 0.00000 0.00009 0.00009 1.03987 D45 1.02343 0.00000 0.00000 0.00007 0.00007 1.02350 D46 -3.12795 0.00000 0.00000 0.00005 0.00005 -3.12790 D47 -1.06481 0.00000 0.00000 0.00008 0.00008 -1.06474 D48 -0.02860 0.00000 0.00000 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-0.00009 1.36133 D67 0.30965 0.00000 0.00000 -0.00003 -0.00004 0.30961 D68 -2.84760 0.00000 0.00000 -0.00005 -0.00005 -2.84765 D69 -0.01465 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13762 0.00000 0.00000 -0.00001 -0.00002 3.13760 D71 3.10451 0.00000 0.00000 -0.00003 -0.00003 3.10447 D72 -0.02641 0.00000 0.00000 -0.00006 -0.00007 -0.02647 D73 2.83189 0.00000 0.00000 -0.00005 -0.00005 2.83185 D74 -0.30745 0.00000 0.00000 -0.00005 -0.00004 -0.30749 D75 -0.32087 0.00000 0.00001 -0.00002 -0.00001 -0.32088 D76 2.82298 0.00000 0.00001 -0.00002 -0.00001 2.82297 D77 3.13268 0.00000 0.00000 -0.00004 -0.00003 3.13265 D78 -0.02738 0.00000 0.00000 -0.00001 -0.00001 -0.02740 D79 -0.01115 0.00000 0.00000 -0.00004 -0.00004 -0.01118 D80 3.11197 0.00000 0.00000 -0.00002 -0.00001 3.11196 D81 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00131 0.00000 0.00000 0.00002 0.00001 -0.00129 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00748 D84 -3.14069 0.00000 0.00000 0.00002 0.00002 -3.14068 D85 0.00728 0.00000 0.00000 0.00005 0.00004 0.00732 D86 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D87 -3.11609 0.00000 0.00000 0.00002 0.00002 -3.11607 D88 0.01586 0.00000 0.00000 -0.00001 -0.00001 0.01585 D89 3.13789 0.00000 0.00000 -0.00004 -0.00004 3.13785 D90 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D91 0.00593 0.00000 0.00000 -0.00001 -0.00001 0.00592 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13161 D93 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D94 0.00329 0.00000 0.00000 0.00003 0.00004 0.00333 D95 -0.00395 0.00000 0.00000 -0.00002 -0.00001 -0.00397 D96 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13501 0.00000 0.00000 0.00001 0.00001 -3.13500 D99 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D100 0.00337 0.00000 0.00000 -0.00002 -0.00002 0.00336 D101 -3.10973 0.00000 0.00000 0.00008 0.00008 -3.10964 D102 0.02731 0.00000 0.00000 0.00005 0.00005 0.02737 D103 0.00179 0.00000 0.00000 0.00002 0.00002 0.00182 D104 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13883 D105 -0.02203 0.00000 0.00000 -0.00007 -0.00007 -0.02210 D106 3.10883 0.00000 0.00000 -0.00012 -0.00012 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00006 -0.00006 -0.00199 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13913 D110 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00044 D111 0.00211 0.00000 0.00000 0.00004 0.00005 0.00215 D112 -3.13748 0.00000 0.00000 0.00007 0.00007 -3.13742 D113 -3.14039 0.00000 0.00000 -0.00004 -0.00004 -3.14044 D114 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00067 D115 -0.00081 0.00000 0.00000 -0.00007 -0.00007 -0.00088 D116 3.14027 0.00000 0.00000 -0.00005 -0.00005 3.14023 D117 0.00070 0.00000 0.00000 0.00004 0.00003 0.00074 D118 3.14115 0.00000 0.00000 0.00004 0.00004 3.14119 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D121 3.13174 0.00000 0.00000 -0.00002 -0.00002 3.13171 D122 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00876 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000921 0.000006 NO RMS Displacement 0.000169 0.000004 NO Predicted change in Energy=-6.730118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.928241 6.677967 2 9 0 -2.006259 10.812711 2.835770 3 9 0 2.412840 9.468432 0.000732 4 8 0 1.072867 8.393232 4.472148 5 7 0 1.117150 11.170336 5.083881 6 7 0 2.152928 10.907330 5.912694 7 7 0 2.697971 12.552806 4.460672 8 7 0 -0.511560 7.358082 6.486396 9 7 0 3.790105 4.280898 11.977718 10 6 0 3.071676 11.760913 5.500530 11 6 0 1.462238 12.146658 4.226941 12 6 0 -0.104702 10.396248 5.145708 13 6 0 -0.064466 9.169050 4.193959 14 6 0 -1.365373 8.319806 4.372653 15 6 0 -1.374318 7.104669 3.433959 16 6 0 -1.499608 7.859606 5.800825 17 6 0 -2.209199 7.235901 8.041027 18 6 0 -0.890990 7.006986 7.765537 19 6 0 2.997941 4.743301 11.267815 20 6 0 0.109638 6.428545 8.681388 21 6 0 -0.108214 6.398126 10.064269 22 6 0 0.833026 5.843051 10.916228 23 6 0 2.017499 5.315337 10.389225 24 6 0 2.251040 5.347934 9.010067 25 6 0 1.300316 5.901806 8.167073 26 6 0 0.062852 9.652245 2.751863 27 6 0 1.188381 9.324940 1.997803 28 6 0 1.313936 9.799053 0.702238 29 6 0 0.353965 10.599875 0.106254 30 6 0 -0.774599 10.932499 0.847136 31 6 0 -0.898584 10.457789 2.141596 32 1 0 4.043318 11.818550 5.970453 33 1 0 0.791515 12.526211 3.469647 34 1 0 0.903351 7.945218 5.320614 35 1 0 -2.219791 8.957627 4.136374 36 1 0 -2.757655 7.022395 8.946322 37 1 0 -1.011228 6.825421 10.486049 38 1 0 0.658560 5.824974 11.985801 39 1 0 3.169524 4.939139 8.604742 40 1 0 1.474890 5.923310 7.097871 41 1 0 1.961405 8.704602 2.430862 42 1 0 0.486651 10.953327 -0.908984 43 1 0 -1.557694 11.555945 0.432650 44 1 0 -0.946338 11.045058 4.901582 45 1 0 -0.209443 10.061645 6.178105 46 1 0 -0.495383 6.482396 3.615046 47 1 0 -2.271139 6.503645 3.600355 48 1 0 -1.365543 7.427138 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904694 0.000000 3 F 8.728072 5.419683 0.000000 4 O 4.648869 4.244129 4.790109 0.000000 5 N 5.472155 3.864917 5.514861 2.844027 0.000000 6 N 5.994977 5.174481 6.090097 3.092312 1.352383 7 N 7.660846 5.272383 5.430077 4.465776 2.190572 8 N 2.553161 5.243630 7.420885 2.763899 4.376417 9 N 9.348747 12.642690 13.124616 8.979323 10.106139 10 C 7.270098 5.812526 5.994773 4.048960 2.083878 11 C 6.606850 3.968028 5.092876 3.781527 1.344111 12 C 4.096381 3.020790 5.802554 2.419178 1.447742 13 C 4.035516 2.883896 4.879531 1.404568 2.488639 14 C 2.848948 2.997886 5.891344 2.441374 3.846335 15 C 3.717733 3.808773 5.631783 2.954140 5.045721 16 C 1.733173 4.215338 7.178903 2.944107 4.280463 17 C 1.717962 6.318976 9.539066 4.984803 5.940463 18 C 2.539562 6.326924 8.790119 4.077354 5.343912 19 C 8.191473 11.531658 12.231776 7.950408 9.115108 20 C 3.986010 7.607180 9.481532 4.743997 6.036699 21 C 4.704198 8.679996 10.819301 6.053694 7.005696 22 C 6.078510 9.902165 11.609791 6.934487 7.904238 23 C 6.760503 10.171845 11.194877 6.736287 7.952253 24 C 6.292469 9.279565 9.908218 5.590584 7.113439 25 C 4.975464 7.967008 8.980404 4.462220 6.107130 26 C 5.265344 2.373803 3.622838 2.358946 2.975643 27 C 6.429422 3.622343 2.346952 2.646471 3.596448 28 C 7.599853 4.074696 1.344995 4.030716 4.595425 29 C 7.843869 3.614722 2.351652 4.944404 5.068002 30 C 6.924221 2.342221 3.608277 4.796012 4.645997 31 C 5.600292 1.354544 4.065422 3.685172 3.637025 32 H 8.071114 6.887331 6.619598 4.775071 3.125484 33 H 6.764329 3.341471 4.900212 4.262122 2.133116 34 H 4.125912 4.781505 5.735842 0.974344 3.240855 35 H 2.849028 2.275633 6.231030 3.357512 4.114491 36 H 2.453837 7.229795 10.617942 6.047340 6.865711 37 H 4.432219 8.684201 11.342470 6.555035 7.252014 38 H 6.777145 10.756479 12.648880 7.951262 8.741837 39 H 7.114926 9.724640 9.752746 5.779711 7.445571 40 H 4.914962 7.361395 7.988555 3.627197 5.631645 41 H 6.571557 4.511145 2.587037 2.247954 3.719021 42 H 8.878061 4.500839 2.596671 5.987848 6.029846 43 H 7.363690 2.555111 4.506596 5.765428 5.379353 44 H 4.130175 2.333452 6.147207 3.360623 2.075310 45 H 3.542413 3.868314 6.737076 2.708913 2.046062 46 H 4.208247 4.652058 5.517013 2.616358 5.170544 47 H 3.467283 4.384382 6.609607 3.938647 5.954777 48 H 4.613295 3.474331 4.914628 3.348561 5.237379 6 7 8 9 10 6 N 0.000000 7 N 2.261201 0.000000 8 N 4.475018 6.433490 0.000000 9 N 9.130962 11.230458 7.624171 0.000000 10 C 1.320068 1.359431 5.761634 9.920722 0.000000 11 C 2.203349 1.321598 5.650794 11.285552 2.088329 12 C 2.438517 3.602081 3.345658 9.962097 3.475282 13 C 3.300380 4.376300 2.955464 9.966878 4.273203 14 C 4.630923 5.868288 2.474231 10.036371 5.727192 15 C 5.748549 6.878944 3.182129 10.375006 6.761522 16 C 4.758377 6.437531 1.302987 8.884943 6.017226 17 C 6.085831 8.072716 2.305164 7.760233 7.403884 18 C 5.283100 7.386399 1.379651 6.861973 6.590357 19 C 8.208935 10.364147 6.481947 1.159872 9.083716 20 C 5.648028 7.875309 2.463314 5.387394 6.879366 21 C 6.533090 8.783795 3.726309 4.831234 7.726506 22 C 7.240471 9.495948 4.871000 3.508760 8.328411 23 C 7.164360 9.380391 5.079470 2.595285 8.158191 24 C 6.364765 8.532697 4.247536 3.509165 7.356398 25 C 5.555578 7.741231 2.868503 4.831915 6.676624 26 C 3.991805 4.275177 4.420392 11.307527 4.588537 27 C 4.331360 4.331709 5.187079 11.480855 4.663674 28 C 5.392684 4.860508 6.538139 12.795230 5.473769 29 C 6.086505 5.316885 7.208645 13.880497 6.150787 30 C 5.850720 5.267047 6.681834 13.746642 6.093782 31 C 4.871857 4.764706 5.351192 12.525457 5.361300 32 H 2.099341 2.151401 6.396005 9.641968 1.080851 33 H 3.231517 2.148817 6.124405 12.221456 3.147904 34 H 3.268962 5.018967 1.925032 8.128814 4.392440 35 H 5.106597 6.100399 3.316504 10.930568 6.141576 36 H 6.957689 8.970527 3.347964 7.718699 8.264873 37 H 6.898510 9.103091 4.065787 5.634933 8.116932 38 H 8.058915 10.298082 5.827783 3.491534 9.116866 39 H 6.625699 8.681221 4.887643 3.492187 7.495485 40 H 5.167673 7.238851 2.525560 5.645409 6.259300 41 H 4.124542 4.412633 4.937208 10.679689 4.471755 42 H 7.022384 6.023411 8.283348 14.882916 6.958190 43 H 6.649835 5.943853 7.440719 14.656530 6.867058 44 H 3.262938 3.968463 4.036640 10.874716 4.125000 45 H 2.523177 4.196250 2.737804 9.113118 3.756642 46 H 5.645598 6.911040 3.001956 9.651232 6.643922 47 H 6.656705 7.875567 3.486462 10.576365 7.732736 48 H 6.074367 6.860805 4.184644 11.331205 6.938546 11 12 13 14 15 11 C 0.000000 12 C 2.522572 0.000000 13 C 3.346351 1.553531 0.000000 14 C 4.760401 2.549219 1.563812 0.000000 15 C 5.839223 3.921288 2.560269 1.535508 0.000000 16 C 5.443203 2.968079 2.521169 1.506478 2.487505 17 C 7.220958 4.774890 4.810081 3.917123 4.683943 18 C 6.669001 4.355325 4.256035 3.668814 4.359554 19 C 10.331601 8.891704 8.888477 8.909161 9.276961 20 C 7.373496 5.318801 5.260961 4.931300 5.494978 21 C 8.341843 6.338552 6.491570 6.137409 6.786990 22 C 9.212922 7.410117 7.553586 7.333870 7.902430 23 C 9.216779 7.603543 7.587293 7.527934 7.942409 24 C 8.350039 6.779990 6.569429 6.589087 6.879122 25 C 7.385732 5.594885 5.321951 5.229746 5.568026 26 C 3.218110 2.512391 1.526213 2.538145 3.003473 27 C 3.606403 3.567782 2.533185 3.629307 3.682332 28 C 4.237543 4.702510 3.806443 4.778998 4.684945 29 C 4.538818 5.064379 4.351054 5.133907 5.126114 30 C 4.230923 4.383383 3.849060 4.427692 4.658712 31 C 3.574133 3.107849 2.562966 3.125137 3.624905 32 H 3.132006 4.461974 5.200930 6.636876 7.616118 33 H 1.080474 2.854668 3.539472 4.812633 5.838255 34 H 4.377279 2.655995 1.924523 2.487178 3.074697 35 H 4.871906 2.749907 2.166435 1.092096 2.154452 36 H 8.144822 5.732862 5.869101 4.953804 5.683884 37 H 8.579629 6.487823 6.780808 6.303349 7.066951 38 H 10.040393 8.262323 8.509901 8.263202 8.882804 39 H 8.603970 7.243308 6.914178 7.064331 7.216164 40 H 6.853646 5.129642 4.619216 4.608373 4.789347 41 H 3.914437 3.807998 2.725504 3.871185 3.833149 42 H 5.362232 6.108955 5.433912 6.185557 6.093974 43 H 4.885241 5.066458 4.698345 5.102276 5.371717 44 H 2.733112 1.090369 2.190396 2.807554 4.226553 45 H 3.308902 1.090309 2.180500 2.762216 4.198926 46 H 6.024165 4.220639 2.781895 2.169545 1.092036 47 H 6.795169 4.715287 3.510863 2.171474 1.092340 48 H 5.800267 4.242294 2.824869 2.173979 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431261 0.000000 18 C 2.226538 1.366006 0.000000 19 C 7.734809 6.613586 5.702105 0.000000 20 C 3.596561 2.537497 1.474664 4.227522 0.000000 21 C 4.716870 3.034718 2.503521 3.719565 1.400266 22 C 5.972857 4.411570 3.775425 2.453552 2.420868 23 C 6.316388 5.202650 4.266699 1.435413 2.792109 24 C 5.538510 4.939351 3.764792 2.453745 2.421023 25 C 4.155922 3.756647 2.486861 3.720035 1.399889 26 C 3.866653 6.243091 5.748403 10.258358 6.749348 27 C 4.882157 7.240731 6.554651 10.497573 7.363634 28 C 6.137840 8.534638 7.908699 11.833339 8.745142 29 C 6.585814 8.991482 8.551221 12.879072 9.539005 30 C 5.874295 8.214316 7.955342 12.693651 9.079812 31 C 4.527885 6.848471 6.598243 11.451033 7.747271 32 H 6.813666 8.023835 7.121859 8.900225 7.202442 33 H 5.697442 7.608494 7.193563 11.236255 8.050388 34 H 2.451967 4.194251 3.174521 7.071688 3.771615 35 H 2.120073 4.267407 4.329149 9.789929 5.699092 36 H 3.489664 1.079791 2.208830 6.611390 2.940104 37 H 4.822798 2.753500 2.729215 4.584737 2.161169 38 H 6.859398 5.077007 4.648536 2.675486 3.403639 39 H 6.179957 5.875674 4.633360 2.675771 3.403984 40 H 3.778784 4.023052 2.686544 4.593532 2.150977 41 H 4.904006 7.143176 6.283057 9.739509 6.904966 42 H 7.651004 10.059302 9.629061 13.897677 10.610892 43 H 6.517945 8.773520 8.654985 13.585534 9.854538 44 H 3.355868 5.095156 4.950892 9.787666 6.059226 45 H 2.579892 3.931200 3.509329 8.029772 4.423535 46 H 2.771788 4.805647 4.202175 8.590264 5.102625 47 H 2.697399 4.501067 4.416662 9.468471 5.611652 48 H 3.440349 5.716460 5.412377 10.249462 6.538340 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407629 1.399710 0.000000 24 C 2.789323 2.426799 1.399172 0.000000 25 C 2.414465 2.789205 2.407541 1.386105 0.000000 26 C 8.005613 9.042122 8.997706 7.904453 6.702359 27 C 8.678437 9.580612 9.337040 8.131277 7.056222 28 C 10.061632 10.963887 10.697497 9.471571 8.420955 29 C 10.818058 11.820001 11.680462 10.509979 9.377859 30 C 10.293695 11.396208 11.419273 10.342887 9.121109 31 C 8.937243 10.064216 10.147499 9.121768 7.867562 32 H 7.960876 8.394835 8.119192 7.370236 6.881647 33 H 9.047209 10.005895 10.068779 9.184450 8.136796 34 H 5.091072 5.977871 5.817939 4.708950 3.526393 35 H 6.793360 8.061433 8.385645 7.534660 6.162445 36 H 2.942627 4.261968 5.272391 5.281563 4.281364 37 H 1.084397 2.133397 3.385693 3.873485 3.402052 38 H 2.146795 1.083860 2.157661 3.408600 3.873040 39 H 3.873296 3.408701 2.157097 1.083981 2.147608 40 H 3.395760 3.872761 3.390733 2.142419 1.083574 41 H 8.238449 9.025693 8.650191 7.391687 6.418475 42 H 11.896050 12.886836 12.719275 11.529140 10.418960 43 H 11.021442 12.176129 12.282532 11.252464 9.997941 44 H 6.996411 8.148803 8.469254 7.717519 6.493376 45 H 5.341713 6.429082 6.724600 6.024372 4.851766 46 H 6.461384 7.448536 7.318887 6.159229 4.927735 47 H 6.817006 7.974599 8.117466 7.144981 5.828586 48 H 7.843979 8.946105 8.937890 7.824497 6.542431 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405770 1.385293 0.000000 29 C 2.825243 2.428923 1.384939 0.000000 30 C 2.443023 2.785960 2.380687 1.390396 0.000000 31 C 1.394879 2.378959 2.720464 2.394093 1.384322 32 H 5.558445 5.490965 6.267534 7.034581 7.088426 33 H 3.050549 3.545696 3.920314 3.900594 3.445315 34 H 3.196695 3.609148 4.993464 5.876953 5.634836 35 H 2.758591 4.040302 4.998852 5.055994 4.099731 36 H 7.296759 8.315938 9.604822 10.031318 9.209682 37 H 8.304349 9.117905 10.486746 11.128810 10.480111 38 H 10.013415 10.596725 11.980886 12.806877 12.337367 39 H 8.131480 8.173850 9.461054 10.592243 10.566784 40 H 5.898016 6.137089 7.480068 8.485838 8.320088 41 H 2.146059 1.081631 2.145969 3.402900 3.867484 42 H 3.908225 3.404920 2.147739 1.083163 2.162208 43 H 3.410131 3.868852 3.377218 2.162185 1.083384 44 H 2.753123 3.993465 4.929083 4.988401 4.059643 45 H 3.461341 4.468956 5.689882 6.121641 5.431116 46 H 3.332364 3.678395 4.770566 5.476006 5.248115 47 H 4.010129 4.743012 5.666707 5.989909 5.425366 48 H 2.668720 3.205981 3.956700 4.270865 3.875363 31 32 33 34 35 31 C 0.000000 32 H 6.397985 0.000000 33 H 2.983040 4.162816 0.000000 34 H 4.434652 5.028358 4.942073 0.000000 35 H 2.824043 7.125677 4.716703 3.490188 0.000000 36 H 7.846170 8.838107 8.537129 5.234532 5.212487 37 H 9.101466 8.418455 9.218394 5.621501 6.806269 38 H 10.990726 9.141332 10.837395 6.998576 8.928153 39 H 9.422169 7.418173 9.465083 4.995753 8.072130 40 H 7.124573 6.528534 7.565006 2.751983 5.623896 41 H 3.367027 5.153614 4.129456 3.169670 4.522742 42 H 3.386808 7.792634 4.662544 6.930386 6.063274 43 H 2.135619 7.880835 3.960246 6.556393 4.572440 44 H 2.822178 5.161148 2.695253 3.633999 2.562147 45 H 4.114031 4.606062 3.796281 2.540249 3.070671 46 H 4.258800 7.390690 6.181015 2.646747 3.061394 47 H 4.432510 8.587081 6.757829 3.887777 2.512366 48 H 3.076491 7.833075 5.640764 3.741984 2.473977 36 37 38 39 40 36 H 0.000000 37 H 2.336571 0.000000 38 H 4.726814 2.457304 0.000000 39 H 6.291906 4.957426 4.303627 0.000000 40 H 4.747546 4.298179 4.956604 2.472051 0.000000 41 H 8.218915 8.789420 10.064120 7.331784 5.454654 42 H 11.095260 12.211881 13.878222 11.570620 9.507229 43 H 9.719856 11.124178 13.085531 11.528738 9.238415 44 H 5.985199 6.999702 8.944894 8.242328 6.076046 45 H 4.836678 5.447421 7.241005 6.598943 4.561663 46 H 5.816527 6.898873 8.475455 6.380459 4.040374 47 H 5.393067 7.007403 8.908391 7.555950 5.157726 48 H 6.714307 8.125709 9.936581 8.085482 5.699986 41 42 43 44 45 41 H 0.000000 42 H 4.287917 0.000000 43 H 4.950461 2.518427 0.000000 44 H 4.476288 5.985361 4.539396 0.000000 45 H 4.538278 7.176801 6.087772 1.771899 0.000000 46 H 3.517996 6.435873 6.082520 4.761977 4.411582 47 H 4.911859 6.909357 6.005756 4.906397 4.853324 48 H 3.564005 5.172095 4.573484 4.423925 4.756459 46 47 48 46 H 0.000000 47 H 1.775944 0.000000 48 H 1.774676 1.771140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318924 0.0729706 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4819694070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4395118010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000088 0.000010 -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3669 3579. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3669 3579. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004538 0.000006716 0.000002943 2 9 -0.000000134 0.000000880 0.000003322 3 9 0.000000120 -0.000000923 0.000000788 4 8 0.000004078 -0.000011270 0.000010428 5 7 0.000019189 0.000006174 -0.000004534 6 7 -0.000004898 -0.000004428 0.000008018 7 7 0.000004292 0.000005412 -0.000005988 8 7 0.000006109 0.000000698 0.000006076 9 7 0.000011690 -0.000010825 0.000010958 10 6 -0.000005961 -0.000008040 -0.000003536 11 6 0.000001322 0.000003130 0.000000214 12 6 -0.000014176 0.000006371 0.000011505 13 6 0.000007312 0.000002475 -0.000004652 14 6 -0.000003082 0.000009052 -0.000005521 15 6 -0.000002907 0.000002637 -0.000007380 16 6 -0.000009474 0.000001564 -0.000005441 17 6 0.000008406 -0.000006132 0.000002147 18 6 -0.000005106 0.000001812 0.000006192 19 6 -0.000014681 0.000006787 -0.000019512 20 6 -0.000002963 0.000001323 -0.000004766 21 6 -0.000005250 -0.000000621 -0.000002562 22 6 0.000004671 -0.000000714 0.000009455 23 6 -0.000001596 -0.000000278 -0.000002987 24 6 0.000007708 -0.000008738 0.000003077 25 6 -0.000008192 0.000003815 -0.000002540 26 6 -0.000006614 -0.000005598 0.000005607 27 6 -0.000000918 0.000000728 -0.000003122 28 6 -0.000000774 0.000003419 -0.000003701 29 6 -0.000003120 -0.000001699 0.000000749 30 6 -0.000000792 0.000001994 -0.000000627 31 6 -0.000000459 0.000007091 -0.000007501 32 1 0.000001394 -0.000003666 -0.000001280 33 1 0.000001428 0.000001795 0.000001068 34 1 0.000003948 0.000001781 -0.000001830 35 1 -0.000001027 -0.000000240 0.000003083 36 1 0.000001573 0.000004070 -0.000004611 37 1 0.000006767 -0.000002880 0.000000356 38 1 0.000001364 -0.000001504 -0.000001137 39 1 0.000000098 -0.000001782 -0.000001667 40 1 0.000001151 -0.000002728 0.000003312 41 1 0.000000877 -0.000002554 -0.000001173 42 1 -0.000003391 0.000000712 0.000001242 43 1 0.000002029 0.000001698 0.000000564 44 1 0.000009534 -0.000004786 0.000002127 45 1 -0.000000374 -0.000000694 -0.000000947 46 1 -0.000000993 -0.000005011 -0.000000537 47 1 -0.000000506 0.000003958 0.000001474 48 1 -0.000003139 -0.000000979 0.000002848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019512 RMS 0.000005407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019030 RMS 0.000003335 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 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 6.98D-09 DEPred=-6.73D-11 R=-1.04D+02 Trust test=-1.04D+02 RLast= 7.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00018 0.00191 0.00365 0.00390 Eigenvalues --- 0.00452 0.00569 0.00650 0.00834 0.01023 Eigenvalues --- 0.01251 0.01313 0.01571 0.01695 0.01706 Eigenvalues --- 0.01803 0.01881 0.01932 0.01989 0.02042 Eigenvalues --- 0.02118 0.02124 0.02158 0.02184 0.02214 Eigenvalues --- 0.02258 0.02350 0.02382 0.02519 0.02707 Eigenvalues --- 0.02878 0.03202 0.03429 0.03731 0.04004 Eigenvalues --- 0.04211 0.04441 0.04768 0.04972 0.05216 Eigenvalues --- 0.05399 0.05484 0.05825 0.06133 0.06527 Eigenvalues --- 0.06895 0.07449 0.07606 0.08043 0.09406 Eigenvalues --- 0.09820 0.10432 0.11565 0.12807 0.13010 Eigenvalues --- 0.13671 0.13948 0.14547 0.15005 0.15210 Eigenvalues --- 0.15282 0.15580 0.15825 0.16127 0.16177 Eigenvalues --- 0.16587 0.16999 0.17566 0.18199 0.19000 Eigenvalues --- 0.19724 0.19871 0.20215 0.20408 0.21435 Eigenvalues --- 0.21620 0.22189 0.22334 0.22639 0.22919 Eigenvalues --- 0.23395 0.24143 0.24360 0.24462 0.25329 Eigenvalues --- 0.26026 0.26934 0.27612 0.28184 0.28379 Eigenvalues --- 0.29489 0.30510 0.31335 0.32169 0.32812 Eigenvalues --- 0.33648 0.34031 0.34198 0.34597 0.34687 Eigenvalues --- 0.34927 0.35043 0.35174 0.35395 0.35498 Eigenvalues --- 0.35605 0.35622 0.35696 0.35765 0.35945 Eigenvalues --- 0.36501 0.37012 0.37582 0.38473 0.39117 Eigenvalues --- 0.40132 0.40772 0.41240 0.42167 0.43317 Eigenvalues --- 0.43358 0.43944 0.44491 0.46238 0.47253 Eigenvalues --- 0.47595 0.47948 0.48111 0.49076 0.50742 Eigenvalues --- 0.51375 0.52096 0.52574 0.55360 0.59004 Eigenvalues --- 0.59816 0.63338 1.26247 Eigenvalue 1 is 9.29D-07 Eigenvector: D67 D63 D65 D73 D7 1 0.29712 0.29468 0.28709 -0.22650 -0.20597 D5 D68 D75 D64 D74 1 -0.20114 0.20102 -0.19882 0.19859 -0.19810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-5.00911674D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00620 1.01627 0.00052 -0.03431 0.01131 Iteration 1 RMS(Cart)= 0.00018672 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 3.27522 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24648 0.00000 0.00001 -0.00001 0.00001 3.24648 R3 2.55972 0.00000 0.00001 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65425 0.00001 0.00002 0.00000 0.00002 2.65427 R6 1.84124 0.00000 -0.00001 0.00000 -0.00001 1.84124 R7 2.55563 -0.00001 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73584 0.00001 0.00002 0.00000 0.00002 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56895 0.00001 0.00001 0.00000 0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46229 0.00001 0.00002 0.00000 0.00002 2.46231 R14 2.60716 0.00000 0.00001 0.00000 0.00001 2.60717 R15 2.19184 0.00002 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93575 0.00001 0.00003 0.00000 0.00003 2.93578 R19 2.06050 -0.00001 -0.00003 0.00000 -0.00003 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00002 0.00000 0.00002 2.95520 R22 2.88412 0.00001 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00001 0.00002 0.00000 0.00002 2.90171 R24 2.84683 0.00001 0.00002 0.00000 0.00002 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06365 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00002 2.58136 R30 2.04051 -0.00001 -0.00001 0.00000 -0.00001 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00001 2.78672 R32 2.71254 -0.00001 -0.00001 0.00000 -0.00001 2.71253 R33 2.64612 0.00000 0.00001 0.00000 0.00001 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04921 -0.00001 -0.00002 0.00000 -0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64405 0.00000 -0.00001 0.00000 -0.00001 2.64404 R40 2.61936 0.00001 0.00002 0.00000 0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63381 0.00000 0.00001 0.00000 0.00001 2.63382 R44 2.63594 0.00001 0.00002 0.00000 0.00002 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86040 0.00001 0.00002 0.00000 0.00002 1.86042 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11324 -0.00001 -0.00003 0.00000 -0.00003 2.11321 A5 2.25530 0.00000 0.00001 0.00000 0.00001 2.25531 A6 1.78846 -0.00001 -0.00002 0.00000 -0.00002 1.78844 A7 1.78575 -0.00001 -0.00001 0.00000 -0.00001 1.78573 A8 1.95760 0.00000 0.00001 -0.00001 0.00000 1.95760 A9 2.00885 0.00001 0.00002 0.00000 0.00002 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92893 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90046 0.00000 -0.00001 0.00000 -0.00002 1.90044 A17 1.86043 0.00000 0.00003 0.00001 0.00003 1.86047 A18 1.93143 0.00000 -0.00001 0.00000 -0.00002 1.93141 A19 1.91788 0.00000 -0.00001 0.00001 0.00000 1.91788 A20 1.89701 0.00000 0.00002 0.00000 0.00001 1.89702 A21 1.91342 0.00000 0.00003 0.00000 0.00003 1.91345 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92946 A23 1.86970 0.00000 0.00003 0.00000 0.00002 1.86972 A24 1.91499 0.00000 -0.00005 0.00000 -0.00004 1.91494 A25 1.90809 0.00001 0.00004 0.00000 0.00004 1.90813 A26 1.92762 -0.00001 -0.00005 0.00000 -0.00005 1.92757 A27 1.94416 0.00000 0.00004 0.00000 0.00004 1.94420 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91483 0.00000 -0.00001 0.00000 -0.00001 1.91481 A31 1.90219 0.00000 -0.00002 0.00000 -0.00002 1.90217 A32 1.89000 0.00000 -0.00002 0.00000 -0.00002 1.88997 A33 1.92290 0.00001 0.00004 0.00000 0.00005 1.92295 A34 1.92525 0.00000 -0.00004 0.00000 -0.00004 1.92521 A35 1.92877 0.00000 0.00002 0.00000 0.00002 1.92880 A36 1.89864 0.00000 -0.00002 0.00000 -0.00003 1.89862 A37 1.89673 0.00000 0.00001 0.00000 0.00001 1.89674 A38 1.89080 0.00000 -0.00001 0.00000 -0.00001 1.89079 A39 1.98481 0.00000 -0.00001 0.00000 -0.00001 1.98480 A40 2.14654 0.00000 0.00001 0.00000 0.00001 2.14655 A41 2.15174 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92593 0.00001 0.00001 0.00000 0.00001 1.92595 A43 2.10969 0.00000 -0.00003 0.00000 -0.00003 2.10966 A44 2.24734 0.00000 0.00002 0.00000 0.00002 2.24736 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 -0.00001 -0.00001 -0.00001 2.08175 A47 2.20842 0.00000 0.00001 0.00000 0.00002 2.20843 A48 2.11332 0.00001 0.00002 0.00000 0.00002 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07944 -0.00001 -0.00002 0.00000 -0.00002 2.07942 A51 2.10627 0.00000 0.00001 0.00000 0.00001 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07645 0.00000 -0.00003 0.00000 -0.00003 2.07642 A54 2.08791 0.00000 -0.00001 0.00000 -0.00001 2.08790 A55 2.09913 0.00000 0.00001 0.00000 0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00001 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09278 0.00000 -0.00001 0.00000 -0.00001 2.09277 A59 2.09854 0.00000 0.00001 0.00000 0.00002 2.09856 A60 2.08782 0.00000 -0.00001 0.00000 -0.00001 2.08781 A61 2.09580 0.00000 0.00001 0.00000 0.00001 2.09581 A62 2.09955 0.00000 0.00001 0.00000 0.00000 2.09956 A63 2.10633 0.00000 0.00002 0.00000 0.00002 2.10635 A64 2.08528 0.00000 0.00002 0.00000 0.00002 2.08530 A65 2.09155 -0.00001 -0.00004 0.00000 -0.00003 2.09152 A66 2.09928 0.00001 0.00001 -0.00001 0.00000 2.09929 A67 2.13972 0.00000 0.00001 0.00000 0.00002 2.13974 A68 2.04376 0.00000 -0.00002 0.00000 -0.00002 2.04374 A69 2.09301 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08888 0.00000 0.00001 0.00000 0.00001 2.08889 A71 2.10128 0.00000 -0.00002 0.00000 -0.00002 2.10126 A72 2.06884 0.00000 -0.00001 0.00000 -0.00001 2.06882 A73 2.07604 0.00000 0.00002 0.00000 0.00001 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10264 0.00000 0.00002 0.00000 0.00002 2.10266 A77 2.11859 0.00000 -0.00002 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-1.06482 D48 -0.02866 0.00000 0.00006 -0.00001 0.00005 -0.02861 D49 -3.13841 0.00000 0.00000 -0.00001 -0.00002 -3.13843 D50 2.04348 0.00000 0.00013 -0.00001 0.00012 2.04359 D51 -1.06628 0.00000 0.00007 -0.00002 0.00005 -1.06623 D52 -2.13099 0.00000 0.00006 -0.00001 0.00005 -2.13093 D53 1.04245 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00716 0.00000 0.00008 -0.00002 0.00006 1.00722 D55 3.10359 0.00000 0.00006 -0.00002 0.00003 3.10363 D56 -1.08915 0.00000 0.00003 -0.00003 0.00000 -1.08915 D57 -1.13142 0.00000 0.00006 -0.00002 0.00004 -1.13138 D58 0.96502 0.00000 0.00004 -0.00002 0.00001 0.96503 D59 3.05546 0.00000 0.00001 -0.00003 -0.00002 3.05544 D60 3.08510 0.00000 0.00011 -0.00002 0.00009 3.08519 D61 -1.10165 0.00000 0.00008 -0.00002 0.00006 -1.10158 D62 0.98879 0.00000 0.00005 -0.00002 0.00003 0.98882 D63 2.36964 0.00000 0.00004 -0.00004 -0.00001 2.36963 D64 -0.78762 0.00000 0.00005 -0.00003 0.00002 -0.78760 D65 -1.76459 0.00000 0.00008 -0.00004 0.00004 -1.76455 D66 1.36133 0.00000 0.00009 -0.00003 0.00006 1.36140 D67 0.30961 0.00000 0.00004 -0.00005 -0.00001 0.30961 D68 -2.84765 0.00000 0.00005 -0.00003 0.00002 -2.84763 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13760 0.00000 0.00002 0.00000 0.00001 3.13762 D71 3.10447 0.00000 0.00003 0.00000 0.00003 3.10451 D72 -0.02647 0.00000 0.00007 0.00000 0.00007 -0.02640 D73 2.83185 0.00000 0.00005 0.00004 0.00009 2.83194 D74 -0.30749 0.00000 0.00005 0.00004 0.00008 -0.30741 D75 -0.32088 0.00000 0.00001 0.00004 0.00005 -0.32083 D76 2.82297 0.00000 0.00001 0.00003 0.00004 2.82301 D77 3.13265 0.00000 0.00003 -0.00001 0.00002 3.13267 D78 -0.02740 0.00000 0.00001 0.00000 0.00001 -0.02739 D79 -0.01118 0.00000 0.00004 -0.00001 0.00003 -0.01115 D80 3.11196 0.00000 0.00001 0.00000 0.00001 3.11197 D81 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00129 0.00000 -0.00001 0.00001 -0.00001 -0.00130 D83 0.00748 0.00000 0.00000 0.00000 -0.00001 0.00747 D84 -3.14068 0.00000 -0.00001 0.00000 -0.00001 -3.14069 D85 0.00732 0.00000 -0.00004 0.00001 -0.00003 0.00729 D86 3.13924 0.00000 -0.00001 0.00001 0.00000 3.13923 D87 -3.11607 0.00000 -0.00002 0.00000 -0.00002 -3.11609 D88 0.01585 0.00000 0.00001 0.00000 0.00001 0.01586 D89 3.13785 0.00000 0.00004 0.00000 0.00004 3.13790 D90 0.00032 0.00000 0.00002 0.00000 0.00001 0.00034 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13161 0.00000 -0.00001 0.00000 -0.00002 -3.13163 D93 -3.14150 0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D94 0.00333 0.00000 -0.00003 0.00000 -0.00004 0.00329 D95 -0.00397 0.00000 0.00001 0.00000 0.00001 -0.00396 D96 3.14086 0.00000 -0.00001 0.00000 -0.00001 3.14085 D97 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D98 -3.13500 0.00000 -0.00001 0.00000 -0.00001 -3.13500 D99 3.13836 0.00000 0.00001 0.00000 0.00001 3.13837 D100 0.00336 0.00000 0.00002 0.00000 0.00001 0.00337 D101 -3.10964 0.00000 -0.00008 0.00000 -0.00009 -3.10973 D102 0.02737 0.00000 -0.00005 -0.00001 -0.00006 0.02731 D103 0.00182 0.00000 -0.00002 0.00000 -0.00002 0.00179 D104 3.13883 0.00000 0.00001 0.00000 0.00000 3.13883 D105 -0.02210 0.00000 0.00007 0.00000 0.00007 -0.02203 D106 3.10871 0.00000 0.00012 0.00001 0.00012 3.10883 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00199 0.00000 0.00006 0.00000 0.00006 -0.00194 D109 3.13913 0.00000 -0.00002 0.00000 -0.00002 3.13911 D110 -0.00044 0.00000 -0.00004 0.00000 -0.00004 -0.00048 D111 0.00215 0.00000 -0.00005 0.00000 -0.00004 0.00211 D112 -3.13742 0.00000 -0.00007 0.00000 -0.00006 -3.13748 D113 -3.14044 0.00000 0.00004 0.00000 0.00004 -3.14039 D114 0.00067 0.00000 0.00003 0.00001 0.00003 0.00070 D115 -0.00088 0.00000 0.00007 0.00000 0.00006 -0.00081 D116 3.14023 0.00000 0.00005 0.00000 0.00005 3.14028 D117 0.00074 0.00000 -0.00003 0.00000 -0.00003 0.00071 D118 3.14119 0.00000 -0.00004 0.00001 -0.00003 3.14116 D119 -3.14036 0.00000 -0.00001 0.00000 -0.00002 -3.14038 D120 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D121 3.13171 0.00000 0.00002 0.00000 0.00002 3.13174 D122 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D123 -0.00876 0.00000 0.00002 0.00000 0.00002 -0.00874 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001032 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-7.205076D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992831 7.928361 6.678005 2 9 0 -2.006173 10.812760 2.835685 3 9 0 2.412842 9.468086 0.000697 4 8 0 1.072943 8.393360 4.472280 5 7 0 1.117103 11.170538 5.083940 6 7 0 2.152890 10.907415 5.912693 7 7 0 2.697911 12.553066 4.460835 8 7 0 -0.511525 7.358194 6.486447 9 7 0 3.790067 4.280615 11.977612 10 6 0 3.071634 11.761023 5.500579 11 6 0 1.462152 12.146974 4.227115 12 6 0 -0.104738 10.396407 5.145718 13 6 0 -0.064393 9.169163 4.194004 14 6 0 -1.365318 8.319923 4.372681 15 6 0 -1.374330 7.104775 3.433985 16 6 0 -1.499575 7.859715 5.800858 17 6 0 -2.209184 7.235941 8.041037 18 6 0 -0.890977 7.007045 7.765572 19 6 0 2.997939 4.743097 11.267708 20 6 0 0.109642 6.428537 8.681398 21 6 0 -0.108233 6.397949 10.064277 22 6 0 0.833018 5.842835 10.916208 23 6 0 2.017512 5.315215 10.389164 24 6 0 2.251086 5.347949 9.010020 25 6 0 1.300354 5.901888 8.167067 26 6 0 0.062924 9.652258 2.751873 27 6 0 1.188430 9.324859 1.997809 28 6 0 1.313942 9.798794 0.702172 29 6 0 0.353929 10.599495 0.106095 30 6 0 -0.774594 10.932244 0.846978 31 6 0 -0.898521 10.457743 2.141520 32 1 0 4.043296 11.818581 5.970468 33 1 0 0.791383 12.526660 3.469929 34 1 0 0.903432 7.945417 5.320780 35 1 0 -2.219738 8.957748 4.136418 36 1 0 -2.757666 7.022434 8.946308 37 1 0 -1.011263 6.825150 10.486099 38 1 0 0.658529 5.824634 11.985773 39 1 0 3.169594 4.939233 8.604670 40 1 0 1.474973 5.923494 7.097879 41 1 0 1.961473 8.704563 2.430903 42 1 0 0.486540 10.952781 -0.909208 43 1 0 -1.557695 11.555629 0.432419 44 1 0 -0.946351 11.045176 4.901474 45 1 0 -0.209576 10.061836 6.178114 46 1 0 -0.495461 6.482398 3.615067 47 1 0 -2.271203 6.503837 3.600411 48 1 0 -1.365558 7.427214 2.390422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904761 0.000000 3 F 8.728030 5.419687 0.000000 4 O 4.648867 4.244160 4.790139 0.000000 5 N 5.472139 3.864907 5.515129 2.844081 0.000000 6 N 5.994907 5.174431 6.090233 3.092175 1.352375 7 N 7.660828 5.272398 5.430579 4.465849 2.190570 8 N 2.553167 5.243669 7.420817 2.763869 4.376462 9 N 9.348775 12.642791 13.124524 8.979279 10.106359 10 C 7.270032 5.812485 5.995020 4.048867 2.083855 11 C 6.606847 3.968057 5.093413 3.781694 1.344111 12 C 4.096368 3.020770 5.802692 2.419225 1.447754 13 C 4.035542 2.883913 4.879537 1.404578 2.488659 14 C 2.848971 2.997881 5.891267 2.441399 3.846337 15 C 3.717729 3.808720 5.631641 2.954260 5.045792 16 C 1.733180 4.215373 7.178839 2.944103 4.280482 17 C 1.717965 6.319062 9.539008 4.984777 5.940510 18 C 2.539570 6.326999 8.790065 4.077330 5.343988 19 C 8.191496 11.531737 12.231656 7.950337 9.115291 20 C 3.986025 7.607263 9.481465 4.743959 6.036825 21 C 4.704243 8.680166 10.819298 6.053698 7.005912 22 C 6.078560 9.902323 11.609766 6.934475 7.904458 23 C 6.760530 10.171927 11.194770 6.736223 7.952418 24 C 6.292494 9.279592 9.908057 5.590494 7.113547 25 C 4.975473 7.967021 8.980256 4.462129 6.107203 26 C 5.265355 2.373805 3.622845 2.358975 2.975736 27 C 6.429416 3.622344 2.346946 2.646514 3.596641 28 C 7.599829 4.074699 1.344997 4.030762 4.595685 29 C 7.843835 3.614723 2.351663 4.944450 5.068280 30 C 6.924216 2.342225 3.608282 4.796054 4.646197 31 C 5.600323 1.354547 4.065423 3.685213 3.637121 32 H 8.071028 6.887279 6.619772 4.774903 3.125459 33 H 6.764346 3.341562 4.900977 4.262412 2.133119 34 H 4.125919 4.781543 5.735863 0.974340 3.240856 35 H 2.849031 2.275650 6.231005 3.357541 4.114455 36 H 2.453814 7.229870 10.617878 6.047307 6.865747 37 H 4.432298 8.684453 11.342543 6.555091 7.252286 38 H 6.777204 10.756680 12.648890 7.951268 8.742098 39 H 7.114942 9.724611 9.752514 5.779583 7.445630 40 H 4.914983 7.361359 7.988350 3.627070 5.631651 41 H 6.571567 4.511160 2.587007 2.248011 3.719220 42 H 8.878003 4.500828 2.596706 5.987898 6.030162 43 H 7.363697 2.555127 4.506593 5.765473 5.379543 44 H 4.130215 2.333393 6.147276 3.360637 2.075296 45 H 3.542332 3.868266 6.737218 2.708973 2.046097 46 H 4.208237 4.652067 5.516905 2.616578 5.170745 47 H 3.467218 4.384275 6.609462 3.938751 5.954794 48 H 4.613300 3.474273 4.914495 3.348710 5.237473 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474960 6.433527 0.000000 9 N 9.131160 11.230681 7.624177 0.000000 10 C 1.320066 1.359437 5.761585 9.920918 0.000000 11 C 2.203361 1.321604 5.650875 11.285788 2.088325 12 C 2.438497 3.602094 3.345709 9.962289 3.475262 13 C 3.300266 4.376337 2.955474 9.966911 4.273119 14 C 4.630825 5.868313 2.474246 10.036383 5.727117 15 C 5.748508 6.879058 3.182166 10.374991 6.761513 16 C 4.758307 6.437553 1.302996 8.884963 6.017169 17 C 6.085825 8.072747 2.305156 7.760257 7.403873 18 C 5.283103 7.386457 1.379656 6.861988 6.590356 19 C 8.209087 10.364321 6.481938 1.159880 9.083859 20 C 5.648092 7.875414 2.463315 5.387404 6.879420 21 C 6.533270 8.783989 3.726336 4.831221 7.726672 22 C 7.240662 9.496150 4.871025 3.508739 8.328588 23 C 7.164484 9.380539 5.079468 2.595287 8.158302 24 C 6.364805 8.532786 4.247531 3.509169 7.356425 25 C 5.555567 7.741285 2.868486 4.831920 6.676605 26 C 3.991761 4.275324 4.420380 11.307538 4.588530 27 C 4.331395 4.332014 5.187050 11.480827 4.663770 28 C 5.392810 4.860960 6.538096 12.795196 5.473987 29 C 6.086678 5.317372 7.208601 13.880497 6.151059 30 C 5.850832 5.267382 6.681815 13.746684 6.093959 31 C 4.871864 4.764863 5.351203 12.525514 5.361338 32 H 2.099332 2.151400 6.395911 9.642139 1.080849 33 H 3.231525 2.148823 6.124540 12.221704 3.147902 34 H 3.268782 5.018972 1.925023 8.128767 4.392297 35 H 5.106489 6.100395 3.316505 10.930584 6.141490 36 H 6.957691 8.970545 3.347954 7.718756 8.264866 37 H 6.898754 9.103340 4.065844 5.634895 8.117161 38 H 8.059162 10.298328 5.827814 3.491503 9.117101 39 H 6.625679 8.681261 4.887625 3.492207 7.495451 40 H 5.167563 7.238840 2.525547 5.645397 6.259189 41 H 4.124567 4.412929 4.937192 10.679641 4.471836 42 H 7.022614 6.023988 8.283291 14.882917 6.958544 43 H 6.649964 5.944173 7.440712 14.656598 6.867250 44 H 3.262949 3.968443 4.036712 10.874957 4.124993 45 H 2.523232 4.196279 2.737868 9.113388 3.756678 46 H 5.645673 6.911292 3.002016 9.651205 6.644035 47 H 6.656631 7.875632 3.486488 10.576352 7.732694 48 H 6.074345 6.860958 4.184681 11.331186 6.938563 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346460 1.553549 0.000000 14 C 4.760472 2.549203 1.563822 0.000000 15 C 5.839388 3.921318 2.560325 1.535518 0.000000 16 C 5.443260 2.968095 2.521186 1.506488 2.487510 17 C 7.221008 4.774947 4.810108 3.917137 4.683921 18 C 6.669090 4.355409 4.256065 3.668836 4.359568 19 C 10.331795 8.891866 8.888488 8.909158 9.276932 20 C 7.373631 5.318927 5.260990 4.931318 5.494981 21 C 8.342053 6.338762 6.491660 6.137468 6.787000 22 C 9.213139 7.410328 7.553663 7.333920 7.902438 23 C 9.216952 7.603696 7.587308 7.527940 7.942395 24 C 8.350170 6.780093 6.569408 6.589076 6.879117 25 C 7.385831 5.594956 5.321921 5.229729 5.568028 26 C 3.218351 2.512441 1.526215 2.538111 3.003439 27 C 3.606808 3.567888 2.533195 3.629262 3.682270 28 C 4.238058 4.702647 3.806460 4.778926 4.684800 29 C 4.539345 5.064525 4.351074 5.133811 5.125895 30 C 4.231303 4.383490 3.849081 4.427613 4.658520 31 C 3.574350 3.107903 2.562987 3.125101 3.624812 32 H 3.132000 4.461948 5.200803 6.636764 7.616061 33 H 1.080474 2.854694 3.539693 4.812791 5.838531 34 H 4.377368 2.656012 1.924541 2.487242 3.074878 35 H 4.871929 2.749845 2.166454 1.092096 2.154446 36 H 8.144848 5.732905 5.869119 4.953804 5.683846 37 H 8.579888 6.488092 6.780960 6.303458 7.066988 38 H 10.040646 8.262569 8.510003 8.263268 8.882813 39 H 8.604061 7.243365 6.914112 7.064292 7.216148 40 H 6.853697 5.129656 4.619145 4.608344 4.789371 41 H 3.914830 3.808121 2.725530 3.871175 3.833155 42 H 5.362810 6.109115 5.433930 6.185440 6.093711 43 H 4.885579 5.066563 4.698372 5.102202 5.371510 44 H 2.733058 1.090352 2.190386 2.807518 4.226517 45 H 3.308908 1.090308 2.180513 2.762171 4.198941 46 H 6.024473 4.220785 2.782030 2.169592 1.092042 47 H 6.795269 4.715256 3.510886 2.171450 1.092339 48 H 5.800476 4.242338 2.824947 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226553 1.365996 0.000000 19 C 7.734816 6.613608 5.702112 0.000000 20 C 3.596576 2.537503 1.474669 4.227525 0.000000 21 C 4.716920 3.034753 2.503543 3.719554 1.400271 22 C 5.972905 4.411615 3.775453 2.453540 2.420887 23 C 6.316402 5.202677 4.266712 1.435408 2.792117 24 C 5.538515 4.939378 3.764812 2.453730 2.421042 25 C 4.155915 3.756653 2.486866 3.720022 1.399889 26 C 3.866642 6.243102 5.748413 10.258344 6.749357 27 C 4.882130 7.240716 6.554639 10.497518 7.363615 28 C 6.137793 8.534611 7.908676 11.833278 8.745114 29 C 6.585757 8.991460 8.551203 12.879044 9.538993 30 C 5.874262 8.214328 7.955355 12.693666 9.079834 31 C 4.527889 6.848515 6.598284 11.451065 7.747316 32 H 6.813575 8.023799 7.121820 8.900337 7.202454 33 H 5.697552 7.608558 7.193681 11.236464 8.050546 34 H 2.451991 4.194226 3.174501 7.071617 3.771576 35 H 2.120065 4.267410 4.329158 9.789930 5.699102 36 H 3.489654 1.079783 2.208823 6.611449 2.940127 37 H 4.822889 2.753560 2.729253 4.584709 2.161175 38 H 6.859457 5.077057 4.648566 2.675477 3.403655 39 H 6.179944 5.875696 4.633376 2.675763 3.404000 40 H 3.778777 4.023069 2.686563 4.593499 2.150984 41 H 4.904000 7.143167 6.283051 9.739435 6.904944 42 H 7.650928 10.059261 9.629029 13.897646 10.610870 43 H 6.517921 8.773552 8.655014 13.585576 9.854580 44 H 3.355907 5.095280 4.951023 9.787878 6.059398 45 H 2.579875 3.931234 3.509427 8.030013 4.423708 46 H 2.771810 4.805610 4.202188 8.590222 5.102623 47 H 2.697366 4.500998 4.416652 9.468448 5.611642 48 H 3.440362 5.716445 5.412394 10.249429 6.538345 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414456 2.789205 2.407533 1.386113 0.000000 26 C 8.005689 9.042184 8.997698 7.904399 6.702300 27 C 8.678481 9.580639 9.336994 8.131184 7.056132 28 C 10.061676 10.963915 10.697444 9.471462 8.420850 29 C 10.818131 11.820062 11.680438 10.509891 9.377766 30 C 10.293807 11.396310 11.419290 10.342840 9.121052 31 C 8.937369 10.064331 10.147536 9.121750 7.867534 32 H 7.961012 8.394984 8.119264 7.370208 6.881572 33 H 9.047422 10.006114 10.068970 9.184620 8.136939 34 H 5.091059 5.977844 5.817874 4.708875 3.526317 35 H 6.793419 8.061486 8.385653 7.534647 6.162423 36 H 2.942674 4.262038 5.272453 5.281624 4.281397 37 H 1.084389 2.133380 3.385673 3.873481 3.402043 38 H 2.146803 1.083858 2.157662 3.408603 3.873038 39 H 3.873300 3.408708 2.157099 1.083981 2.147617 40 H 3.395756 3.872757 3.390709 2.142402 1.083569 41 H 8.238479 9.025701 8.650129 7.391583 6.418383 42 H 11.896118 12.886894 12.719247 11.529043 10.418857 43 H 11.021583 12.176261 12.282575 11.252437 9.997900 44 H 6.996692 8.149081 8.469456 7.717652 6.493473 45 H 5.341966 6.429347 6.724825 6.024556 4.851906 46 H 6.461376 7.448527 7.318862 6.159222 4.927742 47 H 6.816980 7.974584 8.117454 7.145001 5.828611 48 H 7.843997 8.946117 8.937873 7.824483 6.542425 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405784 1.385295 0.000000 29 C 2.825258 2.428924 1.384939 0.000000 30 C 2.443036 2.785958 2.380685 1.390393 0.000000 31 C 1.394889 2.378958 2.720465 2.394092 1.384321 32 H 5.558387 5.490986 6.267683 7.034804 7.088568 33 H 3.050974 3.546310 3.921071 3.901373 3.445913 34 H 3.196723 3.609185 4.993502 5.876990 5.634874 35 H 2.758596 4.040300 4.998829 5.055946 4.099693 36 H 7.296761 8.315917 9.604788 10.031288 9.209687 37 H 8.304497 9.118019 10.486867 11.128967 10.480309 38 H 10.013509 10.596783 11.980950 12.806983 12.337515 39 H 8.131373 8.173697 9.460880 10.592086 10.566672 40 H 5.897909 6.136946 7.479903 8.485680 8.319969 41 H 2.146075 1.081635 2.145962 3.402896 3.867486 42 H 3.908238 3.404927 2.147749 1.083161 2.162191 43 H 3.410146 3.868848 3.377208 2.162171 1.083382 44 H 2.753114 3.993501 4.929151 4.988488 4.059703 45 H 3.461378 4.469061 5.690012 6.121767 5.431193 46 H 3.332403 3.678396 4.770470 5.475841 5.247986 47 H 4.010077 4.742948 5.666550 5.989655 5.425128 48 H 2.668713 3.205941 3.956552 4.270615 3.875138 31 32 33 34 35 31 C 0.000000 32 H 6.397990 0.000000 33 H 2.983431 4.162813 0.000000 34 H 4.434694 5.028145 4.942266 0.000000 35 H 2.824043 7.125566 4.716798 3.490231 0.000000 36 H 7.846204 8.838084 8.537153 5.234499 5.212471 37 H 9.101673 8.418660 9.218644 5.621528 6.806382 38 H 10.990880 9.141550 10.837639 6.998559 8.928225 39 H 9.422092 7.418072 9.465226 4.995655 8.072090 40 H 7.124493 6.528353 7.565126 2.751893 5.623864 41 H 3.367039 5.153602 4.130026 3.169723 4.522765 42 H 3.386797 7.792950 4.663353 6.930424 6.063203 43 H 2.135624 7.881004 3.960749 6.556435 4.572405 44 H 2.822182 5.161151 2.695150 3.634008 2.562065 45 H 4.114059 4.606103 3.796254 2.540282 3.070551 46 H 4.258776 7.390743 6.181435 2.647033 3.061421 47 H 4.432380 8.587000 6.758021 3.887946 2.512296 48 H 3.076392 7.833041 5.641107 3.742171 2.473996 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726887 2.457288 0.000000 39 H 6.291967 4.957421 4.303631 0.000000 40 H 4.747588 4.298184 4.956598 2.472029 0.000000 41 H 8.218901 8.789513 10.064154 7.331620 5.454511 42 H 11.095210 12.212034 13.878329 11.570454 9.507059 43 H 9.719881 11.124410 13.085715 11.528644 9.238311 44 H 5.985315 7.000062 8.945222 8.242402 6.076071 45 H 4.836695 5.447713 7.241298 6.599092 4.561749 46 H 5.816471 6.898885 8.475439 6.380448 4.040416 47 H 5.392977 7.007381 8.908364 7.555982 5.157802 48 H 6.714272 8.125761 9.936597 8.085451 5.699995 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476341 5.985460 4.539466 0.000000 45 H 4.538418 7.176942 6.087845 1.771893 0.000000 46 H 3.518066 6.435660 6.082373 4.762047 4.411725 47 H 4.911872 6.909045 6.005486 4.906297 4.853269 48 H 3.564042 5.171794 4.573238 4.423886 4.756484 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729693 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4646927075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4222360306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000155 0.000004 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3664 3574. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000853 0.000001941 -0.000000299 2 9 0.000000321 0.000001980 0.000001844 3 9 -0.000002174 -0.000000521 -0.000000459 4 8 -0.000001503 -0.000000336 -0.000000403 5 7 -0.000000300 -0.000002511 0.000000644 6 7 0.000000701 -0.000000856 0.000000357 7 7 -0.000001325 -0.000000969 -0.000000278 8 7 -0.000002481 0.000000019 0.000001609 9 7 -0.000000329 -0.000002924 -0.000001820 10 6 0.000002967 -0.000001693 -0.000001874 11 6 0.000005378 0.000000193 0.000000471 12 6 0.000001280 0.000001013 -0.000000317 13 6 0.000000249 -0.000000870 0.000001283 14 6 -0.000000488 0.000001976 -0.000000215 15 6 -0.000002161 0.000001329 0.000000439 16 6 0.000000478 0.000002313 0.000001095 17 6 0.000000895 0.000000978 0.000002289 18 6 0.000003435 -0.000000495 0.000000375 19 6 0.000000304 -0.000002565 -0.000001961 20 6 -0.000000805 -0.000000194 -0.000000173 21 6 0.000000192 -0.000000475 -0.000001407 22 6 -0.000000078 -0.000000405 -0.000000391 23 6 0.000000692 -0.000002385 -0.000000400 24 6 -0.000000935 -0.000001888 -0.000001651 25 6 -0.000001881 0.000000004 -0.000000601 26 6 0.000000397 -0.000000001 -0.000000259 27 6 -0.000001299 0.000000313 0.000000296 28 6 -0.000001130 0.000001079 -0.000001687 29 6 0.000000147 -0.000000402 0.000000321 30 6 -0.000000850 0.000001330 0.000001797 31 6 0.000000858 0.000001093 -0.000000367 32 1 0.000002966 -0.000002922 -0.000000927 33 1 0.000001751 -0.000000300 -0.000000049 34 1 -0.000000451 -0.000000060 -0.000000203 35 1 0.000000429 0.000001623 0.000001201 36 1 0.000000134 0.000001640 0.000001081 37 1 0.000001192 0.000000053 0.000000462 38 1 0.000001120 -0.000001019 -0.000000373 39 1 -0.000000593 -0.000002391 -0.000001604 40 1 -0.000000709 -0.000001235 -0.000000649 41 1 -0.000001592 -0.000000647 -0.000000498 42 1 -0.000000977 0.000000887 0.000000344 43 1 -0.000000213 0.000002067 0.000001207 44 1 0.000000812 0.000001195 0.000000945 45 1 0.000002012 0.000000366 -0.000000380 46 1 -0.000001874 0.000001008 0.000000342 47 1 -0.000001874 0.000002025 0.000000496 48 1 -0.000001833 0.000001636 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005378 RMS 0.000001359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002671 RMS 0.000000468 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 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= -6.85D-09 DEPred=-7.21D-09 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00029 0.00245 0.00321 0.00404 Eigenvalues --- 0.00624 0.00637 0.00778 0.00934 0.01129 Eigenvalues --- 0.01218 0.01468 0.01591 0.01610 0.01692 Eigenvalues --- 0.01883 0.01972 0.02065 0.02077 0.02111 Eigenvalues --- 0.02127 0.02152 0.02171 0.02215 0.02282 Eigenvalues --- 0.02320 0.02391 0.02407 0.02493 0.02744 Eigenvalues --- 0.02974 0.03240 0.03447 0.03981 0.04079 Eigenvalues --- 0.04381 0.04534 0.04867 0.05177 0.05271 Eigenvalues --- 0.05453 0.05575 0.05986 0.06364 0.06582 Eigenvalues --- 0.07458 0.07564 0.07841 0.08689 0.09858 Eigenvalues --- 0.10481 0.10873 0.11913 0.12812 0.13435 Eigenvalues --- 0.13867 0.14264 0.14573 0.15210 0.15333 Eigenvalues --- 0.15442 0.15540 0.15834 0.16334 0.16442 Eigenvalues --- 0.16960 0.17116 0.17659 0.18459 0.19074 Eigenvalues --- 0.19957 0.20410 0.20541 0.20722 0.21517 Eigenvalues --- 0.22012 0.22262 0.22417 0.22736 0.23272 Eigenvalues --- 0.23997 0.24353 0.24454 0.24603 0.25570 Eigenvalues --- 0.26805 0.27644 0.28272 0.28835 0.29226 Eigenvalues --- 0.29935 0.30948 0.31572 0.32652 0.33315 Eigenvalues --- 0.33574 0.33974 0.34212 0.34512 0.34735 Eigenvalues --- 0.34909 0.35203 0.35360 0.35444 0.35485 Eigenvalues --- 0.35580 0.35654 0.35675 0.35791 0.36112 Eigenvalues --- 0.36777 0.37062 0.37210 0.38876 0.39155 Eigenvalues --- 0.40225 0.40805 0.41576 0.42375 0.43250 Eigenvalues --- 0.43859 0.44673 0.44882 0.46098 0.47169 Eigenvalues --- 0.47491 0.48051 0.48234 0.48434 0.50692 Eigenvalues --- 0.51121 0.51812 0.52604 0.54392 0.58141 Eigenvalues --- 0.59503 0.62564 1.22961 Eigenvalue 1 is 1.46D-05 Eigenvector: D76 D75 D74 D73 D19 1 0.33564 0.31498 0.24647 0.22581 -0.16694 D101 D50 D18 D52 D105 1 -0.15097 0.14715 -0.14481 0.14254 0.13635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-1.09633841D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04785 0.00632 0.73392 0.00584 0.20608 Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 -0.00001 0.00000 -0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.971992D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992850 7.928295 6.677962 2 9 0 -2.006114 10.812853 2.835766 3 9 0 2.412762 9.468044 0.000627 4 8 0 1.072948 8.393319 4.472241 5 7 0 1.117127 11.170491 5.083960 6 7 0 2.152933 10.907345 5.912681 7 7 0 2.697915 12.553044 4.460868 8 7 0 -0.511534 7.358175 6.486434 9 7 0 3.790087 4.280775 11.977677 10 6 0 3.071670 11.760964 5.500572 11 6 0 1.462157 12.146957 4.227158 12 6 0 -0.104712 10.396359 5.145739 13 6 0 -0.064381 9.169138 4.193994 14 6 0 -1.365315 8.319911 4.372660 15 6 0 -1.374331 7.104771 3.433953 16 6 0 -1.499582 7.859691 5.800837 17 6 0 -2.209204 7.235890 8.041007 18 6 0 -0.890991 7.007013 7.765554 19 6 0 2.997953 4.743209 11.267744 20 6 0 0.109629 6.428529 8.681391 21 6 0 -0.108263 6.397942 10.064266 22 6 0 0.832997 5.842867 10.916212 23 6 0 2.017514 5.315279 10.389184 24 6 0 2.251100 5.348004 9.010042 25 6 0 1.300359 5.901910 8.167076 26 6 0 0.062930 9.652260 2.751871 27 6 0 1.188404 9.324840 1.997775 28 6 0 1.313897 9.798788 0.702138 29 6 0 0.353896 10.599533 0.106102 30 6 0 -0.774593 10.932317 0.847025 31 6 0 -0.898499 10.457799 2.141558 32 1 0 4.043345 11.818499 5.970438 33 1 0 0.791373 12.526658 3.469992 34 1 0 0.903450 7.945377 5.320745 35 1 0 -2.219722 8.957751 4.136398 36 1 0 -2.757693 7.022382 8.946273 37 1 0 -1.011312 6.825116 10.486073 38 1 0 0.658499 5.824669 11.985776 39 1 0 3.169625 4.939313 8.604705 40 1 0 1.474994 5.923515 7.097890 41 1 0 1.961436 8.704510 2.430838 42 1 0 0.486492 10.952831 -0.909201 43 1 0 -1.557680 11.555741 0.432498 44 1 0 -0.946334 11.045132 4.901537 45 1 0 -0.209520 10.061753 6.178125 46 1 0 -0.495479 6.482375 3.615057 47 1 0 -2.271223 6.503855 3.600348 48 1 0 -1.365520 7.427220 2.390394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904773 0.000000 3 F 8.728016 5.419686 0.000000 4 O 4.648888 4.244152 4.790143 0.000000 5 N 5.472165 3.864831 5.515186 2.844088 0.000000 6 N 5.994954 5.174361 6.090278 3.092177 1.352376 7 N 7.660850 5.272297 5.430681 4.465867 2.190568 8 N 2.553165 5.243659 7.420832 2.763888 4.376440 9 N 9.348776 12.642727 13.124577 8.979277 10.106247 10 C 7.270075 5.812400 5.995085 4.048875 2.083857 11 C 6.606863 3.967961 5.093505 3.781712 1.344113 12 C 4.096387 3.020724 5.802725 2.419225 1.447753 13 C 4.035556 2.883906 4.879540 1.404577 2.488657 14 C 2.848973 2.997905 5.891244 2.441400 3.846333 15 C 3.717713 3.808786 5.631595 2.954247 5.045787 16 C 1.733178 4.215376 7.178835 2.944119 4.280476 17 C 1.717969 6.319054 9.539014 4.984802 5.940512 18 C 2.539572 6.326984 8.790082 4.077353 5.343972 19 C 8.191495 11.531676 12.231699 7.950334 9.115188 20 C 3.986025 7.607234 9.481495 4.743978 6.036785 21 C 4.704240 8.680121 10.819331 6.053720 7.005873 22 C 6.078558 9.902269 11.609805 6.934489 7.904396 23 C 6.760529 10.171874 11.194811 6.736226 7.952333 24 C 6.292496 9.279555 9.908100 5.590494 7.113464 25 C 4.975473 7.966994 8.980292 4.462133 6.107137 26 C 5.265362 2.373806 3.622843 2.358972 2.975734 27 C 6.429414 3.622341 2.346947 2.646516 3.596671 28 C 7.599821 4.074698 1.344996 4.030767 4.595720 29 C 7.843824 3.614723 2.351663 4.944451 5.068292 30 C 6.924207 2.342222 3.608284 4.796052 4.646175 31 C 5.600326 1.354548 4.065421 3.685209 3.637087 32 H 8.071078 6.887194 6.619825 4.774904 3.125461 33 H 6.764345 3.341452 4.901073 4.262427 2.133119 34 H 4.125952 4.781538 5.735869 0.974341 3.240847 35 H 2.849045 2.275670 6.230963 3.357536 4.114444 36 H 2.453816 7.229858 10.617884 6.047333 6.865748 37 H 4.432291 8.684405 11.342572 6.555118 7.252267 38 H 6.777203 10.756619 12.648930 7.951285 8.742038 39 H 7.114946 9.724578 9.752560 5.779573 7.445534 40 H 4.914988 7.361348 7.988382 3.627065 5.631585 41 H 6.571569 4.511157 2.587007 2.248017 3.719271 42 H 8.877988 4.500828 2.596708 5.987900 6.030178 43 H 7.363688 2.555127 4.506595 5.765471 5.379508 44 H 4.130204 2.333345 6.147329 3.360641 2.075298 45 H 3.542373 3.868238 6.737235 2.708955 2.046091 46 H 4.208198 4.652135 5.516901 2.616570 5.170745 47 H 3.467201 4.384328 6.609396 3.938750 5.954789 48 H 4.613298 3.474367 4.914403 3.348666 5.237453 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474950 6.433518 0.000000 9 N 9.131039 11.230569 7.624177 0.000000 10 C 1.320067 1.359437 5.761581 9.920798 0.000000 11 C 2.203361 1.321600 5.650860 11.285682 2.088326 12 C 2.438497 3.602091 3.345673 9.962189 3.475263 13 C 3.300262 4.376337 2.955472 9.966882 4.273116 14 C 4.630826 5.868308 2.474251 10.036387 5.727117 15 C 5.748500 6.879057 3.182181 10.375037 6.761507 16 C 4.758316 6.437551 1.302997 8.884964 6.017178 17 C 6.085851 8.072753 2.305154 7.760256 7.403899 18 C 5.283105 7.386451 1.379656 6.861985 6.590362 19 C 8.208979 10.364223 6.481934 1.159881 9.083754 20 C 5.648065 7.875387 2.463315 5.387404 6.879401 21 C 6.533252 8.783962 3.726333 4.831218 7.726660 22 C 7.240613 9.496097 4.871021 3.508735 8.328546 23 C 7.164399 9.380465 5.079464 2.595289 8.158224 24 C 6.364711 8.532716 4.247532 3.509176 7.356342 25 C 5.555497 7.741235 2.868487 4.831926 6.676548 26 C 3.991751 4.275321 4.420385 11.307522 4.588519 27 C 4.331412 4.332061 5.187063 11.480845 4.663794 28 C 5.392832 4.861017 6.538109 12.795224 5.474017 29 C 6.086678 5.317389 7.208607 13.880505 6.151059 30 C 5.850804 5.267346 6.681813 13.746662 6.093923 31 C 4.871827 4.764814 5.351201 12.525482 5.361292 32 H 2.099332 2.151404 6.395909 9.642009 1.080850 33 H 3.231525 2.148822 6.124517 12.221603 3.147904 34 H 3.268769 5.018973 1.925050 8.128759 4.392291 35 H 5.106487 6.100374 3.316507 10.930579 6.141481 36 H 6.957720 8.970549 3.347954 7.718759 8.264894 37 H 6.898765 9.103331 4.065839 5.634890 8.117177 38 H 8.059120 10.298276 5.827811 3.491492 9.117064 39 H 6.625561 8.681175 4.887627 3.492217 7.495343 40 H 5.167483 7.238790 2.525553 5.645402 6.259122 41 H 4.124608 4.413008 4.937212 10.679678 4.471890 42 H 7.022618 6.024011 8.283298 14.882933 6.958550 43 H 6.649923 5.944112 7.440708 14.656565 6.867196 44 H 3.262952 3.968443 4.036658 10.874832 4.124998 45 H 2.523226 4.196270 2.737810 9.113252 3.756674 46 H 5.645664 6.911309 3.002014 9.651245 6.644037 47 H 6.656633 7.875628 3.486526 10.576446 7.732693 48 H 6.074314 6.860936 4.184687 11.331214 6.938530 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346465 1.553549 0.000000 14 C 4.760468 2.549197 1.563821 0.000000 15 C 5.839390 3.921312 2.560321 1.535518 0.000000 16 C 5.443254 2.968080 2.521189 1.506492 2.487515 17 C 7.221005 4.774937 4.810116 3.917144 4.683925 18 C 6.669076 4.355379 4.256067 3.668843 4.359580 19 C 10.331699 8.891771 8.888458 8.909158 9.276968 20 C 7.373598 5.318877 5.260983 4.931323 5.495002 21 C 8.342016 6.338711 6.491652 6.137468 6.787016 22 C 9.213079 7.410259 7.553646 7.333920 7.902461 23 C 9.216876 7.603613 7.587284 7.527941 7.942426 24 C 8.350100 6.780013 6.569386 6.589082 6.879153 25 C 7.385779 5.594887 5.321904 5.229735 5.568060 26 C 3.218357 2.512447 1.526216 2.538109 3.003441 27 C 3.606859 3.567909 2.533198 3.629248 3.682245 28 C 4.238117 4.702672 3.806464 4.778911 4.684775 29 C 4.539369 5.064538 4.351075 5.133799 5.125888 30 C 4.231276 4.383484 3.849079 4.427609 4.658540 31 C 3.574308 3.107889 2.562985 3.125108 3.624844 32 H 3.132002 4.461948 5.200796 6.636762 7.616048 33 H 1.080475 2.854693 3.539695 4.812779 5.838530 34 H 4.377369 2.655999 1.924540 2.487254 3.074880 35 H 4.871909 2.749841 2.166447 1.092095 2.154449 36 H 8.144842 5.732895 5.869126 4.953809 5.683850 37 H 8.579864 6.488056 6.780957 6.303455 7.066993 38 H 10.040585 8.262503 8.509988 8.263268 8.882834 39 H 8.603982 7.243278 6.914086 7.064300 7.216192 40 H 6.853649 5.129590 4.619129 4.608356 4.789411 41 H 3.914906 3.808150 2.725534 3.871158 3.833112 42 H 5.362839 6.109130 5.433932 6.185427 6.093703 43 H 4.885530 5.066550 4.698369 5.102204 5.371544 44 H 2.733063 1.090353 2.190391 2.807506 4.226515 45 H 3.308905 1.090306 2.180505 2.762169 4.198929 46 H 6.024492 4.220776 2.782033 2.169589 1.092042 47 H 6.795264 4.715250 3.510883 2.171449 1.092338 48 H 5.800463 4.242328 2.824927 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734815 6.613606 5.702108 0.000000 20 C 3.596578 2.537500 1.474666 4.227523 0.000000 21 C 4.716917 3.034747 2.503539 3.719554 1.400270 22 C 5.972902 4.411610 3.775449 2.453540 2.420885 23 C 6.316401 5.202675 4.266708 1.435408 2.792115 24 C 5.538518 4.939378 3.764810 2.453729 2.421042 25 C 4.155918 3.756651 2.486863 3.720022 1.399888 26 C 3.866645 6.243108 5.748419 10.258326 6.749358 27 C 4.882131 7.240725 6.554653 10.497531 7.363633 28 C 6.137792 8.534617 7.908690 11.833299 8.745135 29 C 6.585752 8.991457 8.551208 12.879046 9.539000 30 C 5.874257 8.214320 7.955351 12.693642 9.079826 31 C 4.527890 6.848513 6.598280 11.451033 7.747306 32 H 6.813586 8.023834 7.121833 8.900226 7.202441 33 H 5.697534 7.608539 7.193656 11.236371 8.050505 34 H 2.452018 4.194259 3.174529 7.071607 3.771594 35 H 2.120070 4.267422 4.329166 9.789924 5.699105 36 H 3.489656 1.079783 2.208826 6.611454 2.940129 37 H 4.822882 2.753548 2.729247 4.584709 2.161173 38 H 6.859454 5.077053 4.648563 2.675476 3.403655 39 H 6.179950 5.875698 4.633375 2.675762 3.404001 40 H 3.778786 4.023072 2.686564 4.593497 2.150985 41 H 4.904004 7.143184 6.283075 9.739466 6.904976 42 H 7.650922 10.059256 9.629034 13.897656 10.610880 43 H 6.517916 8.773540 8.655005 13.585542 9.854566 44 H 3.355870 5.095237 4.950966 9.787760 6.059322 45 H 2.579861 3.931229 3.509383 8.029883 4.423631 46 H 2.771796 4.805588 4.202178 8.590250 5.102626 47 H 2.697382 4.501019 4.416690 9.468530 5.611695 48 H 3.440367 5.716454 5.412403 10.249448 6.538356 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399710 0.000000 24 C 2.789328 2.426806 1.399166 0.000000 25 C 2.414455 2.789205 2.407532 1.386114 0.000000 26 C 8.005687 9.042176 8.997686 7.904393 6.702298 27 C 8.678500 9.580656 9.337009 8.131202 7.056150 28 C 10.061696 10.963935 10.697466 9.471489 8.420875 29 C 10.818133 11.820063 11.680443 10.509905 9.377780 30 C 10.293789 11.396288 11.419272 10.342834 9.121050 31 C 8.937349 10.064304 10.147510 9.121735 7.867525 32 H 7.961012 8.394950 8.119185 7.370118 6.881512 33 H 9.047373 10.006048 10.068894 9.184554 8.136888 34 H 5.091082 5.977856 5.817871 4.708866 3.526314 35 H 6.793416 8.061481 8.385648 7.534649 6.162426 36 H 2.942671 4.262038 5.272456 5.281630 4.281401 37 H 1.084388 2.133379 3.385673 3.873481 3.402041 38 H 2.146804 1.083858 2.157662 3.408604 3.873038 39 H 3.873302 3.408710 2.157099 1.083981 2.147620 40 H 3.395757 3.872757 3.390707 2.142400 1.083569 41 H 8.238515 9.025738 8.650162 7.391615 6.418412 42 H 11.896122 12.886899 12.719257 11.529064 10.418875 43 H 11.021555 12.176228 12.282547 11.252425 9.997894 44 H 6.996607 8.148981 8.469349 7.717556 6.493389 45 H 5.341897 6.429254 6.724709 6.024437 4.851799 46 H 6.461375 7.448535 7.318882 6.159250 4.927763 47 H 6.817026 7.974644 8.117528 7.145081 5.828682 48 H 7.844006 8.946129 8.937889 7.824502 6.542441 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405783 1.385298 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443036 2.785958 2.380687 1.390396 0.000000 31 C 1.394890 2.378956 2.720463 2.394090 1.384318 32 H 5.558369 5.490999 6.267702 7.034796 7.088526 33 H 3.050982 3.546363 3.921137 3.901404 3.445885 34 H 3.196723 3.609189 4.993508 5.876994 5.634874 35 H 2.758578 4.040270 4.998794 5.055912 4.099669 36 H 7.296766 8.315925 9.604792 10.031282 9.209674 37 H 8.304495 9.118036 10.486883 11.128964 10.480286 38 H 10.013499 10.596800 11.980971 12.806982 12.337488 39 H 8.131365 8.173715 9.460909 10.592105 10.566672 40 H 5.897911 6.136964 7.479929 8.485701 8.319979 41 H 2.146071 1.081634 2.145963 3.402895 3.867486 42 H 3.908239 3.404929 2.147749 1.083162 2.162194 43 H 3.410148 3.868848 3.377209 2.162173 1.083382 44 H 2.753138 3.993537 4.929195 4.988522 4.059715 45 H 3.461377 4.469066 5.690024 6.121773 5.431189 46 H 3.332429 3.678406 4.770486 5.475874 5.248037 47 H 4.010067 4.742912 5.666506 5.989623 5.425124 48 H 2.668696 3.205875 3.956490 4.270591 3.875163 31 32 33 34 35 31 C 0.000000 32 H 6.397940 0.000000 33 H 2.983385 4.162816 0.000000 34 H 4.434694 5.028132 4.942265 0.000000 35 H 2.824032 7.125558 4.716766 3.490241 0.000000 36 H 7.846198 8.838124 8.537129 5.234534 5.212481 37 H 9.101650 8.418693 9.218604 5.621558 6.806377 38 H 10.990849 9.141524 10.837569 6.998575 8.928219 39 H 9.422080 7.417948 9.465156 4.995635 8.072093 40 H 7.124495 6.528278 7.565084 2.751878 5.623873 41 H 3.367036 5.153643 4.130098 3.169729 4.522737 42 H 3.386796 7.792946 4.663390 6.930429 6.063167 43 H 2.135623 7.880945 3.960694 6.556436 4.572388 44 H 2.822185 5.161156 2.695156 3.633995 2.562052 45 H 4.114051 4.606099 3.796252 2.540246 3.070566 46 H 4.258828 7.390735 6.181456 2.647026 3.061421 47 H 4.432393 8.586997 6.758006 3.887968 2.512292 48 H 3.076432 7.832998 5.641098 3.742148 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726888 2.457290 0.000000 39 H 6.291975 4.957422 4.303632 0.000000 40 H 4.747596 4.298184 4.956598 2.472028 0.000000 41 H 8.218919 8.789549 10.064193 7.331648 5.454534 42 H 11.095203 12.212032 13.878331 11.570480 9.507085 43 H 9.719863 11.124375 13.085675 11.528639 9.238319 44 H 5.985268 6.999986 8.945120 8.242306 6.075999 45 H 4.836693 5.447670 7.241212 6.598963 4.561641 46 H 5.816449 6.898871 8.475446 6.380488 4.040447 47 H 5.392999 7.007410 8.908421 7.556071 5.157881 48 H 6.714283 8.125763 9.936609 8.085474 5.700015 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476382 5.985497 4.539469 0.000000 45 H 4.538427 7.176951 6.087838 1.771893 0.000000 46 H 3.518052 6.435694 6.082434 4.762043 4.411693 47 H 4.911826 6.909009 6.005495 4.906284 4.853266 48 H 3.563950 5.171769 4.573288 4.423895 4.756470 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729696 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4657438090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4232871204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000027 -0.000020 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3609 3359. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000000794 0.000002758 0.000002022 2 9 0.000000078 0.000001137 0.000001436 3 9 -0.000001780 -0.000000238 -0.000000532 4 8 -0.000000934 -0.000001525 0.000001731 5 7 0.000000922 -0.000000575 -0.000000170 6 7 0.000001041 -0.000001871 -0.000000216 7 7 0.000003805 -0.000000203 -0.000001358 8 7 -0.000001279 0.000001192 -0.000000042 9 7 -0.000002715 -0.000001842 -0.000004674 10 6 0.000000836 -0.000001435 -0.000000907 11 6 0.000001427 -0.000001771 0.000000983 12 6 0.000002339 0.000000475 -0.000000265 13 6 -0.000000304 0.000000468 0.000000154 14 6 0.000000469 0.000001073 0.000001129 15 6 -0.000001381 0.000001862 0.000000732 16 6 0.000001646 0.000000232 -0.000000258 17 6 -0.000000441 0.000001017 0.000000729 18 6 0.000001154 0.000001083 -0.000000871 19 6 0.000002231 -0.000003429 0.000001388 20 6 -0.000000449 -0.000000118 -0.000000446 21 6 0.000000863 -0.000000732 -0.000000704 22 6 0.000000285 -0.000000946 -0.000000416 23 6 0.000000960 -0.000002909 -0.000000184 24 6 -0.000001591 -0.000000925 -0.000002051 25 6 0.000000139 -0.000001060 -0.000000631 26 6 -0.000002351 0.000002394 0.000001676 27 6 0.000000108 -0.000000703 -0.000002101 28 6 -0.000001761 0.000000617 -0.000000322 29 6 -0.000001085 0.000000689 0.000000601 30 6 0.000001350 0.000000995 -0.000001158 31 6 0.000000096 0.000000624 0.000001723 32 1 0.000002515 -0.000002260 -0.000001116 33 1 0.000002070 0.000000173 0.000000615 34 1 -0.000000586 0.000000422 -0.000001116 35 1 -0.000000674 0.000001546 0.000001239 36 1 0.000000259 0.000001276 0.000000848 37 1 0.000000825 0.000000366 0.000000850 38 1 0.000001093 -0.000000947 -0.000000585 39 1 -0.000000903 -0.000002310 -0.000001600 40 1 -0.000001161 -0.000001113 -0.000000613 41 1 -0.000001182 -0.000001048 -0.000000377 42 1 -0.000001098 0.000000533 0.000000833 43 1 -0.000000237 0.000002067 0.000001371 44 1 0.000001602 0.000000869 0.000000709 45 1 0.000001378 0.000000343 0.000000863 46 1 -0.000002509 0.000000882 -0.000000045 47 1 -0.000002245 0.000001412 0.000000580 48 1 -0.000002032 0.000001455 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004674 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003955 RMS 0.000000484 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 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= -1.20D-10 DEPred=-1.97D-10 R= 6.09D-01 Trust test= 6.09D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00014 0.00081 0.00253 0.00369 0.00400 Eigenvalues --- 0.00591 0.00755 0.00783 0.00952 0.01086 Eigenvalues --- 0.01380 0.01449 0.01669 0.01694 0.01846 Eigenvalues --- 0.01867 0.01992 0.02001 0.02076 0.02100 Eigenvalues --- 0.02123 0.02152 0.02191 0.02259 0.02288 Eigenvalues --- 0.02328 0.02377 0.02425 0.02628 0.02776 Eigenvalues --- 0.03026 0.03084 0.03506 0.03728 0.04086 Eigenvalues --- 0.04429 0.04581 0.04866 0.05090 0.05239 Eigenvalues --- 0.05462 0.05608 0.05619 0.06428 0.06674 Eigenvalues --- 0.07598 0.07841 0.08027 0.08575 0.09958 Eigenvalues --- 0.10847 0.11769 0.11997 0.12402 0.13027 Eigenvalues --- 0.14129 0.14253 0.14447 0.14616 0.15297 Eigenvalues --- 0.15448 0.15540 0.15701 0.15851 0.16528 Eigenvalues --- 0.16875 0.17636 0.18402 0.19001 0.19675 Eigenvalues --- 0.20259 0.20655 0.20689 0.21390 0.21599 Eigenvalues --- 0.22040 0.22525 0.22696 0.22843 0.22993 Eigenvalues --- 0.23864 0.24444 0.24586 0.24842 0.25837 Eigenvalues --- 0.26412 0.28049 0.28451 0.29008 0.29488 Eigenvalues --- 0.30231 0.31457 0.31650 0.32497 0.33409 Eigenvalues --- 0.33920 0.34010 0.34267 0.34663 0.34763 Eigenvalues --- 0.35166 0.35247 0.35345 0.35462 0.35480 Eigenvalues --- 0.35564 0.35655 0.35762 0.35813 0.36148 Eigenvalues --- 0.36364 0.37197 0.37794 0.38654 0.39076 Eigenvalues --- 0.40108 0.41036 0.42307 0.42444 0.43687 Eigenvalues --- 0.44154 0.44770 0.45104 0.46682 0.47582 Eigenvalues --- 0.47979 0.48262 0.48360 0.49091 0.50364 Eigenvalues --- 0.50625 0.51421 0.52540 0.54672 0.58576 Eigenvalues --- 0.59474 0.62147 1.26874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.06932748D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04457 0.01550 0.00735 0.92762 0.00496 Iteration 1 RMS(Cart)= 0.00010396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00001 0.00001 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54166 R5 2.65426 0.00000 0.00000 -0.00001 -0.00001 2.65425 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 -0.00001 -0.00001 2.55561 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49746 0.00000 0.00000 -0.00002 -0.00002 2.49744 R13 2.46231 0.00000 0.00000 0.00000 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95519 0.00000 0.00000 0.00002 0.00001 2.95521 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84686 0.00000 0.00000 -0.00001 -0.00002 2.84684 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04050 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64540 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00001 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 -0.00001 -0.00002 2.63594 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61598 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 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0.00000 -0.00001 -0.00001 3.13922 D87 -3.11609 0.00000 0.00000 -0.00004 -0.00004 -3.11613 D88 0.01586 0.00000 0.00000 -0.00002 -0.00002 0.01583 D89 3.13789 0.00000 0.00000 -0.00001 -0.00001 3.13788 D90 0.00033 0.00000 0.00001 0.00002 0.00003 0.00036 D91 0.00592 0.00000 0.00001 -0.00003 -0.00002 0.00590 D92 -3.13163 0.00000 0.00001 0.00001 0.00001 -3.13162 D93 -3.14150 0.00000 0.00000 0.00004 0.00004 -3.14147 D94 0.00330 0.00000 0.00000 0.00003 0.00003 0.00332 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13835 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10975 0.00000 0.00002 0.00002 0.00004 -3.10971 D102 0.02730 0.00000 0.00001 0.00003 0.00005 0.02735 D103 0.00178 0.00000 0.00002 0.00001 0.00002 0.00180 D104 3.13882 0.00000 0.00001 0.00002 0.00003 3.13885 D105 -0.02202 0.00000 -0.00002 -0.00001 -0.00003 -0.02204 D106 3.10884 0.00000 -0.00002 -0.00001 -0.00003 3.10881 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13913 0.00000 -0.00001 -0.00001 -0.00002 3.13910 D110 -0.00047 0.00000 -0.00001 -0.00001 -0.00002 -0.00048 D111 0.00211 0.00000 -0.00001 -0.00003 -0.00003 0.00208 D112 -3.13748 0.00000 0.00000 -0.00002 -0.00003 -3.13751 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14038 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D121 3.13173 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00875 0.00000 0.00001 0.00002 0.00002 -0.00872 D124 -3.13979 0.00000 0.00001 0.00002 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.992508D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992824 7.928255 6.677965 2 9 0 -2.006077 10.812865 2.835828 3 9 0 2.412734 9.468046 0.000590 4 8 0 1.072989 8.393302 4.472236 5 7 0 1.117161 11.170550 5.083846 6 7 0 2.153025 10.907466 5.912509 7 7 0 2.697818 12.553213 4.460667 8 7 0 -0.511481 7.358208 6.486474 9 7 0 3.789975 4.280601 11.977754 10 6 0 3.071677 11.761157 5.500361 11 6 0 1.462079 12.147049 4.227036 12 6 0 -0.104644 10.396368 5.145714 13 6 0 -0.064334 9.169123 4.193996 14 6 0 -1.365284 8.319912 4.372696 15 6 0 -1.374339 7.104765 3.434009 16 6 0 -1.499532 7.859697 5.800867 17 6 0 -2.209188 7.235833 8.041007 18 6 0 -0.890954 7.007018 7.765581 19 6 0 2.997868 4.743075 11.267817 20 6 0 0.109643 6.428524 8.681434 21 6 0 -0.108304 6.397876 10.064298 22 6 0 0.832924 5.842766 10.916256 23 6 0 2.017452 5.315172 10.389252 24 6 0 2.251088 5.347960 9.010120 25 6 0 1.300390 5.901931 8.167142 26 6 0 0.062947 9.652242 2.751871 27 6 0 1.188402 9.324802 1.997744 28 6 0 1.313890 9.798779 0.702125 29 6 0 0.353894 10.599555 0.106126 30 6 0 -0.774575 10.932348 0.847066 31 6 0 -0.898473 10.457803 2.141597 32 1 0 4.043375 11.818763 5.970167 33 1 0 0.791230 12.526717 3.469916 34 1 0 0.903515 7.945379 5.320754 35 1 0 -2.219670 8.957778 4.136432 36 1 0 -2.757710 7.022237 8.946238 37 1 0 -1.011377 6.825024 10.486084 38 1 0 0.658383 5.824535 11.985813 39 1 0 3.169623 4.939277 8.604797 40 1 0 1.475062 5.923584 7.097963 41 1 0 1.961407 8.704422 2.430789 42 1 0 0.486495 10.952875 -0.909168 43 1 0 -1.557645 11.555812 0.432566 44 1 0 -0.946291 11.045123 4.901526 45 1 0 -0.209413 10.061796 6.178119 46 1 0 -0.495528 6.482318 3.615132 47 1 0 -2.271270 6.503906 3.600405 48 1 0 -1.365494 7.427197 2.390443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904759 0.000000 3 F 8.728021 5.419687 0.000000 4 O 4.648907 4.244145 4.790158 0.000000 5 N 5.472263 3.864731 5.515118 2.844139 0.000000 6 N 5.995113 5.174268 6.090169 3.092230 1.352372 7 N 7.660943 5.272148 5.430637 4.465990 2.190567 8 N 2.553172 5.243633 7.420858 2.763895 4.376504 9 N 9.348770 12.642765 13.124741 8.979371 10.106498 10 C 7.270217 5.812279 5.995002 4.048981 2.083851 11 C 6.606924 3.967823 5.093491 3.781816 1.344114 12 C 4.096457 3.020677 5.802695 2.419228 1.447754 13 C 4.035580 2.883899 4.879537 1.404571 2.488669 14 C 2.848955 2.997898 5.891260 2.441406 3.846349 15 C 3.717644 3.808795 5.631641 2.954260 5.045804 16 C 1.733183 4.215358 7.178845 2.944122 4.280531 17 C 1.717969 6.319043 9.539038 4.984831 5.940656 18 C 2.539576 6.326962 8.790114 4.077374 5.344084 19 C 8.191490 11.531706 12.231849 7.950423 9.115426 20 C 3.986024 7.607222 9.481560 4.744020 6.036931 21 C 4.704229 8.680118 10.819417 6.053786 7.006075 22 C 6.078546 9.902279 11.609919 6.934569 7.904624 23 C 6.760527 10.171904 11.194950 6.736317 7.952566 24 C 6.292494 9.279575 9.908222 5.590564 7.113647 25 C 4.975473 7.966989 8.980371 4.462171 6.107261 26 C 5.265366 2.373806 3.622841 2.358977 2.975691 27 C 6.429422 3.622349 2.346941 2.646531 3.596650 28 C 7.599823 4.074707 1.344988 4.030774 4.595644 29 C 7.843815 3.614725 2.351653 4.944448 5.068166 30 C 6.924203 2.342231 3.608274 4.796052 4.646043 31 C 5.600317 1.354552 4.065418 3.685201 3.636980 32 H 8.071253 6.887074 6.619721 4.775016 3.125456 33 H 6.764355 3.341300 4.901119 4.262530 2.133118 34 H 4.125988 4.781533 5.735887 0.974339 3.240910 35 H 2.849048 2.275640 6.230950 3.357529 4.114413 36 H 2.453816 7.229864 10.617914 6.047377 6.865945 37 H 4.432271 8.684395 11.342649 6.555184 7.252478 38 H 6.777182 10.756626 12.649050 7.951370 8.742282 39 H 7.114944 9.724603 9.752692 5.779638 7.445701 40 H 4.914988 7.361331 7.988438 3.627066 5.631644 41 H 6.571555 4.511155 2.587022 2.248019 3.719308 42 H 8.877982 4.500834 2.596685 5.987896 6.030036 43 H 7.363689 2.555138 4.506582 5.765470 5.379351 44 H 4.130242 2.333281 6.147308 3.360645 2.075285 45 H 3.542487 3.868206 6.737215 2.708960 2.046110 46 H 4.208107 4.652172 5.517016 2.616626 5.170822 47 H 3.467100 4.384294 6.609439 3.938778 5.954799 48 H 4.613253 3.474400 4.914415 3.348644 5.237431 6 7 8 9 10 6 N 0.000000 7 N 2.261222 0.000000 8 N 4.475071 6.433628 0.000000 9 N 9.131382 11.231007 7.624195 0.000000 10 C 1.320067 1.359443 5.761718 9.921255 0.000000 11 C 2.203359 1.321591 5.650929 11.285997 2.088318 12 C 2.438496 3.602091 3.345679 9.962301 3.475261 13 C 3.300273 4.376375 2.955471 9.966957 4.273148 14 C 4.630869 5.868336 2.474249 10.036415 5.727165 15 C 5.748547 6.879104 3.182185 10.375047 6.761572 16 C 4.758417 6.437621 1.302994 8.884973 6.017279 17 C 6.086074 8.072922 2.305159 7.760240 7.404119 18 C 5.283293 7.386611 1.379656 6.861985 6.590562 19 C 8.209312 10.364631 6.481951 1.159882 9.084188 20 C 5.648299 7.875616 2.463322 5.387406 6.879669 21 C 6.533557 8.784257 3.726340 4.831226 7.727004 22 C 7.240949 9.496449 4.871032 3.508745 8.328943 23 C 7.164730 9.380845 5.079486 2.595286 8.158638 24 C 6.364976 8.533039 4.247549 3.509171 7.356689 25 C 5.555695 7.741468 2.868496 4.831925 6.676804 26 C 3.991697 4.275297 4.420386 11.307616 4.588483 27 C 4.331363 4.332086 5.187079 11.480973 4.663784 28 C 5.392720 4.860947 6.538124 12.795354 5.473921 29 C 6.086523 5.317216 7.208609 13.880612 6.150889 30 C 5.850656 5.267147 6.681812 13.746748 6.093746 31 C 4.871716 4.764677 5.351187 12.525548 5.361168 32 H 2.099336 2.151402 6.396079 9.642572 1.080848 33 H 3.231520 2.148806 6.124554 12.221875 3.147893 34 H 3.268854 5.019104 1.925068 8.128831 4.392419 35 H 5.106485 6.100325 3.316509 10.930606 6.141465 36 H 6.958006 8.970776 3.347964 7.718733 8.265179 37 H 6.899084 9.103621 4.065841 5.634904 8.117522 38 H 8.059476 10.298651 5.827818 3.491513 9.117486 39 H 6.625796 8.681500 4.887642 3.492210 7.495677 40 H 5.167593 7.238953 2.525553 5.645403 6.259295 41 H 4.124620 4.413150 4.937210 10.679812 4.471979 42 H 7.022439 6.023799 8.283302 14.883043 6.958343 43 H 6.649752 5.943852 7.440708 14.656640 6.866974 44 H 3.262943 3.968403 4.036640 10.874925 4.124970 45 H 2.523256 4.196283 2.737830 9.113346 3.756692 46 H 5.645769 6.911451 3.002007 9.651246 6.644184 47 H 6.656692 7.875659 3.486558 10.576471 7.732762 48 H 6.074306 6.860931 4.184682 11.331216 6.938536 11 12 13 14 15 11 C 0.000000 12 C 2.522593 0.000000 13 C 3.346501 1.553551 0.000000 14 C 4.760481 2.549203 1.563829 0.000000 15 C 5.839417 3.921315 2.560326 1.535512 0.000000 16 C 5.443296 2.968104 2.521194 1.506483 2.487491 17 C 7.221123 4.775020 4.810146 3.917130 4.683864 18 C 6.669183 4.355421 4.256080 3.668835 4.359556 19 C 10.331993 8.891875 8.888527 8.909183 9.276977 20 C 7.373756 5.318931 5.261012 4.931326 5.494995 21 C 8.342225 6.338803 6.491701 6.137471 6.786992 22 C 9.213332 7.410363 7.553707 7.333931 7.902447 23 C 9.217152 7.603719 7.587356 7.527968 7.942436 24 C 8.350331 6.780083 6.569438 6.589107 6.879178 25 C 7.385938 5.594919 5.321927 5.229749 5.568082 26 C 3.218345 2.512428 1.526214 2.538113 3.003455 27 C 3.606899 3.567904 2.533202 3.629258 3.682263 28 C 4.238081 4.702641 3.806460 4.778924 4.684814 29 C 4.539241 5.064483 4.351061 5.133806 5.125929 30 C 4.231114 4.383430 3.849071 4.427621 4.658581 31 C 3.574188 3.107838 2.562972 3.125107 3.624864 32 H 3.131991 4.461949 5.200832 6.636826 7.616134 33 H 1.080471 2.854694 3.539735 4.812772 5.838540 34 H 4.377470 2.656006 1.924543 2.487275 3.074908 35 H 4.871851 2.749823 2.166438 1.092094 2.154447 36 H 8.145010 5.733019 5.869174 4.953797 5.683766 37 H 8.580071 6.488160 6.781007 6.303447 7.066948 38 H 10.040853 8.262616 8.510052 8.263273 8.882809 39 H 8.604213 7.243337 6.914133 7.064329 7.216230 40 H 6.853751 5.129576 4.619122 4.608365 4.789450 41 H 3.915036 3.808157 2.725523 3.871140 3.833087 42 H 5.362686 6.109069 5.433918 6.185440 6.093754 43 H 4.885315 5.066486 4.698363 5.102223 5.371599 44 H 2.733025 1.090358 2.190393 2.807489 4.226494 45 H 3.308912 1.090311 2.180517 2.762200 4.198955 46 H 6.024602 4.220812 2.782073 2.169592 1.092041 47 H 6.795265 4.715242 3.510883 2.171434 1.092339 48 H 5.800452 4.242315 2.824912 2.173998 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226551 1.366000 0.000000 19 C 7.734822 6.613590 5.702107 0.000000 20 C 3.596577 2.537493 1.474665 4.227524 0.000000 21 C 4.716914 3.034731 2.503536 3.719560 1.400269 22 C 5.972902 4.411591 3.775445 2.453548 2.420883 23 C 6.316412 5.202661 4.266711 1.435404 2.792120 24 C 5.538526 4.939363 3.764808 2.453724 2.421041 25 C 4.155920 3.756640 2.486857 3.720021 1.399884 26 C 3.866644 6.243123 5.748428 10.258411 6.749389 27 C 4.882138 7.240749 6.554678 10.497649 7.363685 28 C 6.137797 8.534633 7.908710 11.833417 8.745182 29 C 6.585748 8.991460 8.551212 12.879142 9.539029 30 C 5.874257 8.214325 7.955352 12.693718 9.079846 31 C 4.527878 6.848511 6.598271 11.451091 7.747313 32 H 6.813713 8.024099 7.122079 8.900760 7.202770 33 H 5.697543 7.608603 7.193718 11.236619 8.050618 34 H 2.452037 4.194300 3.174559 7.071677 3.771638 35 H 2.120077 4.267424 4.329166 9.789947 5.699111 36 H 3.489658 1.079789 2.208837 6.611428 2.940124 37 H 4.822873 2.753528 2.729241 4.584720 2.161171 38 H 6.859449 5.077028 4.648555 2.675493 3.403650 39 H 6.179958 5.875682 4.633370 2.675756 3.403999 40 H 3.778783 4.023062 2.686555 4.593498 2.150980 41 H 4.903986 7.143190 6.283085 9.739588 6.905020 42 H 7.650922 10.059261 9.629041 13.897753 10.610910 43 H 6.517921 8.773546 8.655005 13.585608 9.854580 44 H 3.355865 5.095287 4.950977 9.787843 6.059348 45 H 2.579915 3.931350 3.509445 8.029972 4.423691 46 H 2.771756 4.805496 4.202131 8.590248 5.102602 47 H 2.697366 4.500947 4.416683 9.468555 5.611710 48 H 3.440350 5.716407 5.412379 10.249449 6.538344 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399713 0.000000 24 C 2.789327 2.426804 1.399166 0.000000 25 C 2.414453 2.789203 2.407537 1.386117 0.000000 26 C 8.005736 9.042242 8.997769 7.904459 6.702332 27 C 8.678573 9.580751 9.337123 8.131297 7.056208 28 C 10.061762 10.964025 10.697577 9.471584 8.420932 29 C 10.818175 11.820128 11.680531 10.509981 9.377820 30 C 10.293819 11.396336 11.419343 10.342895 9.121080 31 C 8.937369 10.064340 10.147566 9.121778 7.867539 32 H 7.961430 8.395435 8.119690 7.370542 6.881829 33 H 9.047526 10.006244 10.069122 9.184748 8.137013 34 H 5.091145 5.977927 5.817948 4.708923 3.526346 35 H 6.793420 8.061491 8.385675 7.534673 6.162439 36 H 2.942658 4.262015 5.272432 5.281604 4.281385 37 H 1.084389 2.133383 3.385681 3.873482 3.402037 38 H 2.146800 1.083858 2.157667 3.408604 3.873036 39 H 3.873301 3.408709 2.157098 1.083981 2.147621 40 H 3.395754 3.872756 3.390713 2.142406 1.083570 41 H 8.238587 9.025835 8.650277 7.391708 6.418461 42 H 11.896165 12.886965 12.719348 11.529142 10.418918 43 H 11.021576 12.176266 12.282610 11.252480 9.997920 44 H 6.996667 8.149056 8.469431 7.717606 6.493401 45 H 5.341995 6.429356 6.724805 6.024494 4.851824 46 H 6.461332 7.448505 7.318880 6.159266 4.927775 47 H 6.817006 7.974634 8.117553 7.145134 5.828741 48 H 7.843983 8.946113 8.937892 7.824513 6.542448 26 27 28 29 30 26 C 0.000000 27 C 1.393763 0.000000 28 C 2.405783 1.385291 0.000000 29 C 2.825247 2.428913 1.384937 0.000000 30 C 2.443031 2.785955 2.380688 1.390391 0.000000 31 C 1.394881 2.378957 2.720468 2.394088 1.384325 32 H 5.558332 5.490980 6.267590 7.034608 7.088339 33 H 3.050999 3.546449 3.921159 3.901320 3.445737 34 H 3.196732 3.609205 4.993519 5.876995 5.634878 35 H 2.758556 4.040254 4.998780 5.055891 4.099653 36 H 7.296795 8.315960 9.604818 10.031295 9.209690 37 H 8.304540 9.118105 10.486941 11.128997 10.480308 38 H 10.013569 10.596901 11.981065 12.807048 12.337536 39 H 8.131434 8.173813 9.461011 10.592190 10.566740 40 H 5.897921 6.136993 7.479963 8.485723 8.319994 41 H 2.146067 1.081635 2.145967 3.402894 3.867484 42 H 3.908228 3.404912 2.147739 1.083162 2.162192 43 H 3.410143 3.868845 3.377209 2.162169 1.083382 44 H 2.753125 3.993541 4.929174 4.988474 4.059661 45 H 3.461371 4.469070 5.690004 6.121732 5.431151 46 H 3.332496 3.678489 4.770589 5.475973 5.248125 47 H 4.010062 4.742922 5.666533 5.989642 5.425133 48 H 2.668688 3.205855 3.956504 4.270627 3.875214 31 32 33 34 35 31 C 0.000000 32 H 6.397814 0.000000 33 H 2.983276 4.162800 0.000000 34 H 4.434690 5.028276 4.942354 0.000000 35 H 2.824005 7.125556 4.716682 3.490252 0.000000 36 H 7.846211 8.838463 8.537235 5.234587 5.212489 37 H 9.101664 8.419112 9.218748 5.621623 6.806371 38 H 10.990885 9.142042 10.837776 6.998648 8.928224 39 H 9.422128 7.418359 9.465359 4.995681 8.072120 40 H 7.124491 6.528498 7.565165 2.751871 5.623881 41 H 3.367030 5.153727 4.130259 3.169728 4.522700 42 H 3.386798 7.792714 4.663284 6.930430 6.063152 43 H 2.135631 7.880710 3.960475 6.556441 4.572382 44 H 2.822134 5.161132 2.695108 3.633999 2.562005 45 H 4.114017 4.606125 3.796247 2.540256 3.070582 46 H 4.258890 7.390905 6.181553 2.647077 3.061425 47 H 4.432380 8.587096 6.757972 3.888021 2.512265 48 H 3.076460 7.833016 5.641084 3.742144 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726859 2.457288 0.000000 39 H 6.291946 4.957423 4.303635 0.000000 40 H 4.747581 4.298178 4.956597 2.472033 0.000000 41 H 8.218935 8.789616 10.064298 7.331744 5.454549 42 H 11.095216 12.212065 13.878398 11.570568 9.507111 43 H 9.719880 11.124387 13.085711 11.528701 9.238334 44 H 5.985362 7.000055 8.945202 8.242350 6.075973 45 H 4.836860 5.447788 7.241322 6.599003 4.561618 46 H 5.816329 6.898806 8.475405 6.380522 4.040485 47 H 5.392886 7.007355 8.908393 7.556144 5.157973 48 H 6.714217 8.125725 9.936585 8.085495 5.700031 41 42 43 44 45 41 H 0.000000 42 H 4.287915 0.000000 43 H 4.950459 2.518391 0.000000 44 H 4.476397 5.985444 4.539400 0.000000 45 H 4.538436 7.176904 6.087791 1.771896 0.000000 46 H 3.518088 6.435801 6.082529 4.762057 4.411737 47 H 4.911805 6.909041 6.005516 4.906235 4.853292 48 H 3.563875 5.171818 4.573365 4.423873 4.756482 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774683 1.771131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318871 0.0729678 0.0655483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4596337304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4171771066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000033 -0.000007 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3654 3515. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 0.000001574 0.000000137 0.000001531 2 9 0.000002703 0.000001088 -0.000000781 3 9 0.000002832 -0.000002589 -0.000003537 4 8 0.000002732 -0.000002539 0.000000422 5 7 -0.000002162 -0.000002877 0.000000755 6 7 0.000004009 0.000001122 0.000001028 7 7 0.000009664 -0.000000762 0.000007195 8 7 0.000000080 0.000000888 0.000002392 9 7 -0.000003307 -0.000000377 -0.000005624 10 6 0.000004198 -0.000000926 -0.000005589 11 6 -0.000005069 -0.000004407 -0.000001787 12 6 -0.000003053 0.000003912 0.000000390 13 6 -0.000005030 0.000001323 0.000002663 14 6 0.000008064 0.000006744 -0.000001934 15 6 -0.000004018 0.000000636 -0.000002299 16 6 -0.000004095 0.000004154 0.000002004 17 6 0.000000319 0.000000501 0.000001771 18 6 -0.000004579 -0.000000580 0.000000870 19 6 0.000002615 -0.000006999 0.000004071 20 6 -0.000001831 -0.000000367 -0.000001787 21 6 0.000001391 -0.000000956 0.000000431 22 6 0.000000652 -0.000002864 0.000000108 23 6 -0.000001436 0.000002846 -0.000002748 24 6 -0.000001768 0.000000622 -0.000003082 25 6 0.000002677 -0.000004342 -0.000000918 26 6 0.000003709 -0.000002987 0.000001546 27 6 -0.000003363 -0.000002733 0.000006403 28 6 -0.000004728 0.000001578 0.000000379 29 6 0.000000193 0.000002563 -0.000003104 30 6 -0.000001199 0.000001261 0.000004270 31 6 -0.000004755 0.000005257 -0.000004619 32 1 0.000003166 -0.000003029 -0.000000094 33 1 -0.000000128 0.000000286 -0.000001303 34 1 -0.000002169 0.000000836 -0.000001095 35 1 -0.000002218 -0.000000052 0.000002545 36 1 0.000003335 0.000003738 -0.000001123 37 1 0.000001930 0.000000705 0.000001210 38 1 0.000001610 -0.000001449 -0.000000418 39 1 -0.000000785 -0.000002357 -0.000001677 40 1 -0.000000649 -0.000001360 0.000000313 41 1 -0.000000256 0.000000616 -0.000001302 42 1 -0.000001946 0.000001131 0.000000446 43 1 -0.000000723 0.000001261 0.000001306 44 1 0.000003442 -0.000002681 0.000001781 45 1 0.000003476 0.000001019 -0.000002127 46 1 -0.000001493 0.000000880 0.000000677 47 1 -0.000001190 0.000000949 -0.000000576 48 1 -0.000002417 0.000001179 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009664 RMS 0.000002837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009414 RMS 0.000001553 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 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 1.52D-09 DEPred=-1.99D-10 R=-7.63D+00 Trust test=-7.63D+00 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00238 0.00272 0.00387 0.00468 Eigenvalues --- 0.00714 0.00788 0.00832 0.00962 0.01236 Eigenvalues --- 0.01388 0.01594 0.01620 0.01786 0.01860 Eigenvalues --- 0.01938 0.01991 0.02068 0.02079 0.02117 Eigenvalues --- 0.02129 0.02151 0.02231 0.02259 0.02316 Eigenvalues --- 0.02320 0.02337 0.02456 0.02584 0.02752 Eigenvalues --- 0.03045 0.03156 0.03512 0.04016 0.04382 Eigenvalues --- 0.04519 0.04680 0.04895 0.05214 0.05358 Eigenvalues --- 0.05516 0.05572 0.05654 0.06464 0.06792 Eigenvalues --- 0.07681 0.07836 0.08081 0.08481 0.10022 Eigenvalues --- 0.11021 0.11791 0.11842 0.12650 0.14002 Eigenvalues --- 0.14283 0.14460 0.14524 0.14927 0.15267 Eigenvalues --- 0.15490 0.15611 0.15765 0.15891 0.16603 Eigenvalues --- 0.17230 0.17836 0.18392 0.18902 0.19571 Eigenvalues --- 0.20118 0.20563 0.20685 0.21561 0.21913 Eigenvalues --- 0.22116 0.22551 0.22773 0.23082 0.23530 Eigenvalues --- 0.23856 0.24318 0.24519 0.24695 0.25928 Eigenvalues --- 0.27196 0.27992 0.28694 0.29214 0.29330 Eigenvalues --- 0.30194 0.31107 0.31661 0.32133 0.33571 Eigenvalues --- 0.34011 0.34218 0.34380 0.34682 0.34807 Eigenvalues --- 0.35150 0.35186 0.35359 0.35490 0.35501 Eigenvalues --- 0.35632 0.35639 0.35742 0.36048 0.36100 Eigenvalues --- 0.36513 0.36851 0.38018 0.39218 0.39493 Eigenvalues --- 0.40549 0.41122 0.42265 0.42631 0.43693 Eigenvalues --- 0.44172 0.44890 0.45602 0.46474 0.47446 Eigenvalues --- 0.47732 0.48389 0.48742 0.49620 0.49986 Eigenvalues --- 0.51055 0.51323 0.52808 0.54396 0.58679 Eigenvalues --- 0.59686 0.63530 1.26935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-1.17197933D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00819 0.06593 0.05484 0.00678 0.86425 Iteration 1 RMS(Cart)= 0.00010330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 -0.00001 0.00000 -0.00001 2.55972 R4 2.54166 0.00001 0.00001 0.00000 0.00001 2.54167 R5 2.65425 0.00000 0.00001 0.00000 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55561 0.00000 0.00001 0.00000 0.00001 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 -0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49744 0.00001 0.00002 0.00000 0.00002 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 -0.00001 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06039 0.00000 -0.00001 0.00000 -0.00001 2.06038 R21 2.95521 0.00000 -0.00002 0.00000 -0.00002 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00001 0.00000 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63594 0.00001 0.00001 0.00000 0.00001 2.63596 R45 2.61782 0.00000 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 0.00000 -0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95760 0.00000 0.00000 0.00000 0.00001 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92893 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90042 0.00000 0.00002 0.00000 0.00002 1.90045 A17 1.86048 0.00000 -0.00002 0.00000 -0.00002 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00001 0.00000 0.00001 1.89703 A21 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91345 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 -0.00001 0.00000 -0.00001 1.92661 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88489 A30 1.91480 0.00000 0.00001 0.00000 0.00002 1.91482 A31 1.90218 0.00000 -0.00001 0.00000 -0.00001 1.90217 A32 1.89000 0.00000 -0.00002 0.00000 -0.00002 1.88997 A33 1.92296 0.00000 -0.00001 0.00000 -0.00001 1.92295 A34 1.92519 0.00000 0.00002 0.00000 0.00002 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98481 0.00000 -0.00001 0.00000 -0.00001 1.98480 A40 2.14653 0.00000 0.00002 0.00000 0.00002 2.14655 A41 2.15176 0.00000 -0.00001 0.00000 -0.00001 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 -0.00001 0.00000 -0.00001 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08176 A47 2.20842 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00001 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00001 0.00000 0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00001 0.00000 0.00001 2.13973 A68 2.04375 0.00000 0.00000 0.00000 -0.00001 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08887 0.00000 0.00001 0.00000 0.00002 2.08889 A71 2.10128 0.00000 -0.00001 0.00000 -0.00001 2.10126 A72 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00001 0.00000 0.00001 2.13831 A75 2.06196 0.00000 -0.00001 0.00000 -0.00001 2.06195 A76 2.10265 0.00000 0.00001 0.00000 0.00001 2.10266 A77 2.11858 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 -0.00001 0.00000 -0.00001 2.08330 A81 2.08374 0.00000 -0.00001 0.00000 -0.00001 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 A85 3.14183 0.00000 -0.00002 0.00000 -0.00001 3.14182 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D2 3.12754 0.00000 0.00003 0.00000 0.00003 3.12757 D3 0.00807 0.00000 -0.00002 0.00000 -0.00002 0.00805 D4 -3.11311 0.00000 -0.00005 0.00000 -0.00006 -3.11317 D5 1.26608 0.00000 0.00001 0.00000 0.00001 1.26609 D6 -0.84723 0.00000 0.00001 0.00000 0.00001 -0.84722 D7 -2.94836 0.00000 0.00002 0.00000 0.00002 -2.94834 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08681 0.00000 -0.00004 0.00000 -0.00004 3.08677 D10 -0.00600 0.00000 -0.00001 0.00000 -0.00001 -0.00600 D11 -3.13994 0.00000 0.00000 0.00000 -0.00001 -3.13995 D12 -3.08145 0.00000 0.00003 0.00000 0.00003 -3.08142 D13 0.06779 0.00000 0.00003 0.00000 0.00003 0.06782 D14 -1.58160 0.00000 0.00000 0.00000 0.00000 -1.58160 D15 2.56001 0.00000 -0.00002 0.00000 -0.00001 2.56000 D16 0.51640 0.00000 -0.00003 0.00000 -0.00003 0.51637 D17 1.48723 0.00000 -0.00004 0.00000 -0.00004 1.48719 D18 -0.65435 0.00000 -0.00006 0.00001 -0.00005 -0.65440 D19 -2.69796 0.00000 -0.00007 0.00001 -0.00006 -2.69802 D20 -0.00263 0.00000 0.00002 0.00000 0.00002 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00079 0.00000 -0.00002 0.00000 -0.00002 -0.00082 D23 -3.13528 0.00000 0.00000 0.00000 -0.00001 -3.13529 D24 0.00403 0.00000 0.00002 0.00000 0.00002 0.00405 D25 3.13762 0.00000 0.00001 0.00000 0.00001 3.13764 D26 -0.00855 0.00000 0.00000 0.00000 0.00000 -0.00855 D27 -3.13578 0.00000 -0.00002 0.00000 -0.00002 -3.13580 D28 0.01518 0.00000 -0.00001 0.00000 -0.00001 0.01517 D29 -3.13628 0.00000 0.00002 0.00000 0.00002 -3.13626 D30 0.95383 0.00000 -0.00006 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-0.00003 -0.02860 D49 -3.13837 0.00000 -0.00004 0.00000 -0.00004 -3.13841 D50 2.04364 0.00000 -0.00004 0.00000 -0.00004 2.04361 D51 -1.06616 0.00000 -0.00005 0.00000 -0.00005 -1.06621 D52 -2.13090 0.00000 -0.00002 0.00000 -0.00002 -2.13092 D53 1.04248 0.00000 -0.00003 0.00000 -0.00003 1.04245 D54 1.00730 0.00000 -0.00006 -0.00001 -0.00007 1.00723 D55 3.10371 0.00000 -0.00006 -0.00001 -0.00007 3.10364 D56 -1.08907 0.00000 -0.00005 -0.00001 -0.00006 -1.08913 D57 -1.13129 0.00000 -0.00006 -0.00001 -0.00007 -1.13137 D58 0.96511 0.00000 -0.00006 -0.00001 -0.00007 0.96505 D59 3.05552 0.00000 -0.00005 -0.00001 -0.00006 3.05545 D60 3.08525 0.00000 -0.00004 -0.00001 -0.00005 3.08520 D61 -1.10153 0.00000 -0.00003 -0.00001 -0.00004 -1.10157 D62 0.98887 0.00000 -0.00003 -0.00001 -0.00004 0.98884 D63 2.36973 0.00000 -0.00006 0.00001 -0.00005 2.36968 D64 -0.78754 0.00000 -0.00004 0.00000 -0.00003 -0.78757 D65 -1.76445 0.00000 -0.00006 0.00001 -0.00005 -1.76450 D66 1.36146 0.00000 -0.00004 0.00000 -0.00003 1.36143 D67 0.30972 0.00000 -0.00007 0.00001 -0.00007 0.30965 D68 -2.84755 0.00000 -0.00005 0.00000 -0.00005 -2.84760 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01465 D70 3.13763 0.00000 -0.00001 0.00000 -0.00001 3.13761 D71 3.10445 0.00000 0.00006 0.00000 0.00006 3.10451 D72 -0.02644 0.00000 0.00003 0.00000 0.00003 -0.02640 D73 2.83196 0.00000 -0.00006 0.00000 -0.00006 2.83190 D74 -0.30741 0.00000 -0.00004 0.00000 -0.00004 -0.30744 D75 -0.32083 0.00000 -0.00003 0.00000 -0.00003 -0.32086 D76 2.82299 0.00000 -0.00001 0.00000 0.00000 2.82298 D77 3.13266 0.00000 0.00002 0.00000 0.00002 3.13268 D78 -0.02739 0.00000 0.00001 0.00000 0.00001 -0.02738 D79 -0.01114 0.00000 0.00000 0.00000 0.00000 -0.01114 D80 3.11199 0.00000 -0.00002 0.00000 -0.00002 3.11197 D81 -3.13628 0.00000 -0.00004 0.00000 -0.00004 -3.13632 D82 -0.00128 0.00000 -0.00002 0.00000 -0.00003 -0.00131 D83 0.00749 0.00000 -0.00002 0.00000 -0.00002 0.00747 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14070 D85 0.00725 0.00000 0.00003 0.00000 0.00002 0.00728 D86 3.13922 0.00000 0.00001 0.00000 0.00001 3.13922 D87 -3.11613 0.00000 0.00004 0.00000 0.00004 -3.11609 D88 0.01583 0.00000 0.00002 0.00000 0.00002 0.01586 D89 3.13788 0.00000 0.00001 0.00000 0.00001 3.13789 D90 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D91 0.00590 0.00000 0.00003 0.00000 0.00003 0.00593 D92 -3.13162 0.00000 -0.00001 0.00000 -0.00001 -3.13162 D93 -3.14147 0.00000 -0.00004 0.00000 -0.00004 -3.14150 D94 0.00332 0.00000 -0.00003 0.00000 -0.00002 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14084 0.00000 0.00001 0.00000 0.00001 3.14085 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00001 -3.13500 D99 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D100 0.00338 0.00000 -0.00001 0.00000 -0.00001 0.00337 D101 -3.10971 0.00000 -0.00002 0.00000 -0.00002 -3.10973 D102 0.02735 0.00000 -0.00003 0.00000 -0.00003 0.02731 D103 0.00180 0.00000 -0.00001 0.00000 0.00000 0.00179 D104 3.13885 0.00000 -0.00002 0.00000 -0.00002 3.13883 D105 -0.02204 0.00000 0.00001 0.00000 0.00001 -0.02203 D106 3.10881 0.00000 0.00001 0.00000 0.00001 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.00208 0.00000 0.00003 0.00000 0.00003 0.00211 D112 -3.13751 0.00000 0.00002 0.00000 0.00003 -3.13748 D113 -3.14038 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00872 0.00000 -0.00002 0.00000 -0.00002 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.730944D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992848 7.928291 6.677972 2 9 0 -2.006141 10.812799 2.835735 3 9 0 2.412804 9.468087 0.000658 4 8 0 1.072941 8.393320 4.472258 5 7 0 1.117121 11.170503 5.083939 6 7 0 2.152923 10.907369 5.912671 7 7 0 2.697908 12.553060 4.460845 8 7 0 -0.511527 7.358187 6.486444 9 7 0 3.790078 4.280723 11.977669 10 6 0 3.071656 11.760991 5.500561 11 6 0 1.462153 12.146963 4.227132 12 6 0 -0.104717 10.396374 5.145721 13 6 0 -0.064386 9.169139 4.193996 14 6 0 -1.365319 8.319914 4.372670 15 6 0 -1.374347 7.104778 3.433961 16 6 0 -1.499577 7.859695 5.800846 17 6 0 -2.209200 7.235880 8.041012 18 6 0 -0.890983 7.007017 7.765560 19 6 0 2.997949 4.743174 11.267745 20 6 0 0.109635 6.428528 8.681396 21 6 0 -0.108243 6.397960 10.064273 22 6 0 0.833015 5.842878 10.916218 23 6 0 2.017515 5.315257 10.389187 24 6 0 2.251088 5.347965 9.010042 25 6 0 1.300352 5.901882 8.167077 26 6 0 0.062928 9.652253 2.751871 27 6 0 1.188416 9.324846 1.997785 28 6 0 1.313922 9.798806 0.702155 29 6 0 0.353919 10.599541 0.106109 30 6 0 -0.774587 10.932300 0.847015 31 6 0 -0.898506 10.457772 2.141545 32 1 0 4.043329 11.818535 5.970432 33 1 0 0.791371 12.526656 3.469959 34 1 0 0.903439 7.945391 5.320766 35 1 0 -2.219730 8.957753 4.136416 36 1 0 -2.757690 7.022356 8.946274 37 1 0 -1.011277 6.825161 10.486088 38 1 0 0.658528 5.824701 11.985784 39 1 0 3.169600 4.939249 8.604700 40 1 0 1.474976 5.923466 7.097890 41 1 0 1.961449 8.704522 2.430857 42 1 0 0.486526 10.952848 -0.909188 43 1 0 -1.557679 11.555714 0.432481 44 1 0 -0.946335 11.045144 4.901499 45 1 0 -0.209536 10.061789 6.178114 46 1 0 -0.495488 6.482385 3.615042 47 1 0 -2.271230 6.503853 3.600369 48 1 0 -1.365560 7.427232 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648879 4.244153 4.790152 0.000000 5 N 5.472178 3.864860 5.515139 2.844091 0.000000 6 N 5.994961 5.174388 6.090235 3.092183 1.352376 7 N 7.660865 5.272340 5.430618 4.465880 2.190570 8 N 2.553166 5.243653 7.420836 2.763872 4.376445 9 N 9.348777 12.642750 13.124573 8.979281 10.106299 10 C 7.270083 5.812434 5.995033 4.048886 2.083856 11 C 6.606879 3.968002 5.093447 3.781720 1.344113 12 C 4.096404 3.020738 5.802698 2.419226 1.447751 13 C 4.035559 2.883905 4.879541 1.404577 2.488658 14 C 2.848971 2.997882 5.891265 2.441397 3.846332 15 C 3.717705 3.808735 5.631634 2.954255 5.045787 16 C 1.733181 4.215367 7.178846 2.944105 4.280481 17 C 1.717968 6.319058 9.539023 4.984789 5.940535 18 C 2.539573 6.326985 8.790084 4.077337 5.343987 19 C 8.191498 11.531698 12.231698 7.950337 9.115236 20 C 3.986025 7.607239 9.481493 4.743966 6.036808 21 C 4.704242 8.680126 10.819321 6.053701 7.005884 22 C 6.078561 9.902279 11.609794 6.934475 7.904415 23 C 6.760533 10.171893 11.194810 6.736226 7.952375 24 C 6.292496 9.279573 9.908105 5.590501 7.113517 25 C 4.975474 7.967008 8.980299 4.462138 6.107183 26 C 5.265367 2.373805 3.622845 2.358977 2.975727 27 C 6.429423 3.622341 2.346947 2.646524 3.596648 28 C 7.599835 4.074698 1.344996 4.030774 4.595685 29 C 7.843840 3.614723 2.351662 4.944458 5.068262 30 C 6.924220 2.342224 3.608282 4.796057 4.646163 31 C 5.600332 1.354548 4.065421 3.685212 3.637091 32 H 8.071084 6.887228 6.619774 4.774916 3.125460 33 H 6.764365 3.341500 4.901014 4.262435 2.133119 34 H 4.125937 4.781533 5.735881 0.974340 3.240848 35 H 2.849037 2.275652 6.230995 3.357537 4.114443 36 H 2.453815 7.229866 10.617892 6.047321 6.865778 37 H 4.432299 8.684407 11.342559 6.555093 7.252261 38 H 6.777205 10.756625 12.648913 7.951265 8.742046 39 H 7.114944 9.724600 9.752572 5.779591 7.445600 40 H 4.914988 7.361367 7.988402 3.627087 5.631648 41 H 6.571574 4.511156 2.587010 2.248023 3.719248 42 H 8.878006 4.500828 2.596706 5.987907 6.030141 43 H 7.363699 2.555126 4.506594 5.765474 5.379499 44 H 4.130236 2.333356 6.147289 3.360640 2.075296 45 H 3.542387 3.868243 6.737218 2.708963 2.046090 46 H 4.208205 4.652083 5.516915 2.616574 5.170746 47 H 3.467188 4.384285 6.609447 3.938751 5.954791 48 H 4.613283 3.474296 4.914469 3.348692 5.237455 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474953 6.433524 0.000000 9 N 9.131096 11.230629 7.624181 0.000000 10 C 1.320067 1.359437 5.761585 9.920861 0.000000 11 C 2.203360 1.321601 5.650866 11.285734 2.088324 12 C 2.438497 3.602091 3.345685 9.962235 3.475261 13 C 3.300264 4.376345 2.955470 9.966898 4.273122 14 C 4.630826 5.868314 2.474251 10.036393 5.727120 15 C 5.748508 6.879065 3.182189 10.375043 6.761517 16 C 4.758317 6.437559 1.302995 8.884966 6.017180 17 C 6.085867 8.072776 2.305153 7.760255 7.403916 18 C 5.283116 7.386466 1.379654 6.861987 6.590373 19 C 8.209031 10.364276 6.481940 1.159880 9.083810 20 C 5.648086 7.875411 2.463315 5.387406 6.879422 21 C 6.533256 8.783971 3.726330 4.831219 7.726664 22 C 7.240629 9.496115 4.871021 3.508736 8.328561 23 C 7.164443 9.380510 5.079470 2.595287 8.158270 24 C 6.364772 8.532774 4.247538 3.509174 7.356405 25 C 5.555550 7.741285 2.868494 4.831925 6.676601 26 C 3.991748 4.275324 4.420382 11.307534 4.588521 27 C 4.331395 4.332043 5.187062 11.480849 4.663779 28 C 5.392802 4.860976 6.538111 12.795226 5.473984 29 C 6.086653 5.317354 7.208610 13.880511 6.151031 30 C 5.850795 5.267339 6.681815 13.746676 6.093916 31 C 4.871832 4.764828 5.351199 12.525498 5.361302 32 H 2.099332 2.151403 6.395912 9.642077 1.080850 33 H 3.231525 2.148822 6.124525 12.221652 3.147902 34 H 3.268773 5.018984 1.925031 8.128766 4.392300 35 H 5.106484 6.100381 3.316504 10.930582 6.141482 36 H 6.957743 8.970580 3.347953 7.718754 8.264918 37 H 6.898749 9.103320 4.065836 5.634890 8.117158 38 H 8.059121 10.298281 5.827808 3.491495 9.117064 39 H 6.625641 8.681253 4.887635 3.492215 7.495429 40 H 5.167558 7.238860 2.525566 5.645400 6.259198 41 H 4.124589 4.412989 4.937207 10.679677 4.471874 42 H 7.022586 6.023965 8.283301 14.882936 6.958511 43 H 6.649917 5.944110 7.440708 14.656581 6.867191 44 H 3.262951 3.968438 4.036678 10.874888 4.124993 45 H 2.523227 4.196269 2.737834 9.113313 3.756673 46 H 5.645676 6.911313 3.002038 9.651265 6.644049 47 H 6.656638 7.875638 3.486527 10.576432 7.732702 48 H 6.074328 6.860950 4.184698 11.331231 6.938548 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346469 1.553548 0.000000 14 C 4.760471 2.549197 1.563820 0.000000 15 C 5.839391 3.921312 2.560320 1.535518 0.000000 16 C 5.443261 2.968090 2.521187 1.506490 2.487515 17 C 7.221028 4.774963 4.810119 3.917141 4.683918 18 C 6.669091 4.355400 4.256067 3.668841 4.359582 19 C 10.331747 8.891815 8.888474 8.909165 9.276978 20 C 7.373619 5.318904 5.260987 4.931323 5.495006 21 C 8.342025 6.338728 6.491649 6.137466 6.787021 22 C 9.213098 7.410283 7.553648 7.333921 7.902468 23 C 9.216917 7.603653 7.587299 7.527948 7.942435 24 C 8.350151 6.780061 6.569405 6.589089 6.879160 25 C 7.385824 5.594933 5.321922 5.229743 5.568067 26 C 3.218355 2.512437 1.526216 2.538111 3.003437 27 C 3.606836 3.567894 2.533199 3.629260 3.682262 28 C 4.238075 4.702649 3.806464 4.778926 4.684799 29 C 4.539332 5.064516 4.351075 5.133812 5.125902 30 C 4.231265 4.383471 3.849079 4.427615 4.658533 31 C 3.574319 3.107885 2.562984 3.125103 3.624822 32 H 3.132000 4.461947 5.200802 6.636765 7.616062 33 H 1.080475 2.854690 3.539699 4.812783 5.838527 34 H 4.377374 2.656000 1.924540 2.487250 3.074894 35 H 4.871915 2.749837 2.166450 1.092095 2.154445 36 H 8.144873 5.732927 5.869131 4.953807 5.683839 37 H 8.579858 6.488061 6.780948 6.303453 7.067002 38 H 10.040592 8.262517 8.509984 8.263265 8.882841 39 H 8.604047 7.243335 6.914112 7.064310 7.216198 40 H 6.853709 5.129649 4.619159 4.608369 4.789417 41 H 3.914883 3.808135 2.725534 3.871168 3.833136 42 H 5.362793 6.109105 5.433932 6.185442 6.093721 43 H 4.885523 5.066537 4.698368 5.102204 5.371529 44 H 2.733055 1.090353 2.190386 2.807505 4.226506 45 H 3.308901 1.090306 2.180508 2.762171 4.198938 46 H 6.024488 4.220780 2.782028 2.169589 1.092042 47 H 6.795269 4.715253 3.510884 2.171452 1.092338 48 H 5.800466 4.242324 2.824933 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734819 6.613606 5.702111 0.000000 20 C 3.596577 2.537500 1.474666 4.227526 0.000000 21 C 4.716915 3.034752 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420887 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538520 4.939374 3.764811 2.453731 2.421042 25 C 4.155922 3.756648 2.486864 3.720024 1.399889 26 C 3.866644 6.243111 5.748418 10.258339 6.749359 27 C 4.882135 7.240729 6.554652 10.497537 7.363632 28 C 6.137799 8.534624 7.908691 11.833303 8.745134 29 C 6.585760 8.991467 8.551211 12.879055 9.539003 30 C 5.874262 8.214331 7.955355 12.693657 9.079831 31 C 4.527889 6.848519 6.598281 11.451049 7.747309 32 H 6.813588 8.023848 7.121842 8.900285 7.202461 33 H 5.697544 7.608565 7.193673 11.236416 8.050528 34 H 2.452000 4.194241 3.174510 7.071614 3.771582 35 H 2.120065 4.267414 4.329160 9.789928 5.699101 36 H 3.489656 1.079783 2.208826 6.611450 2.940126 37 H 4.822882 2.753563 2.729252 4.584708 2.161175 38 H 6.859452 5.077058 4.648564 2.675475 3.403656 39 H 6.179953 5.875692 4.633375 2.675765 3.404001 40 H 3.778792 4.023066 2.686565 4.593498 2.150985 41 H 4.904004 7.143183 6.283069 9.739466 6.904969 42 H 7.650932 10.059268 9.629038 13.897661 10.610882 43 H 6.517919 8.773550 8.655009 13.585558 9.854571 44 H 3.355889 5.095278 4.950998 9.787813 6.059359 45 H 2.579875 3.931260 3.509415 8.029942 4.423672 46 H 2.771807 4.805598 4.202196 8.590274 5.102648 47 H 2.697379 4.501002 4.416681 9.468521 5.611687 48 H 3.440365 5.716444 5.412405 10.249468 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005682 9.042175 8.997696 7.904407 6.702311 27 C 8.678491 9.580650 9.337014 8.131211 7.056159 28 C 10.061688 10.963928 10.697469 9.471497 8.420883 29 C 10.818129 11.820061 11.680450 10.509916 9.377790 30 C 10.293790 11.396291 11.419284 10.342849 9.121063 31 C 8.937349 10.064308 10.147524 9.121750 7.867538 32 H 7.961012 8.394962 8.119233 7.370186 6.881567 33 H 9.047386 10.006068 10.068933 9.184601 8.136929 34 H 5.091061 5.977842 5.817874 4.708878 3.526324 35 H 6.793409 8.061476 8.385652 7.534653 6.162431 36 H 2.942679 4.262043 5.272454 5.281620 4.281392 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083981 2.147618 40 H 3.395756 3.872755 3.390708 2.142399 1.083568 41 H 8.238501 9.025725 8.650160 7.391619 6.418416 42 H 11.896117 12.886895 12.719262 11.529072 10.418885 43 H 11.021556 12.176233 12.282561 11.252440 9.997907 44 H 6.996639 8.149019 8.469400 7.717609 6.493440 45 H 5.341922 6.429289 6.724765 6.024502 4.851862 46 H 6.461398 7.448560 7.318907 6.159270 4.927783 47 H 6.817022 7.974639 8.117521 7.145068 5.828670 48 H 7.844013 8.946141 8.937907 7.824520 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558372 5.490986 6.267671 7.034769 7.088520 33 H 3.050979 3.546340 3.921092 3.901363 3.445872 34 H 3.196726 3.609198 4.993517 5.877001 5.634878 35 H 2.758591 4.040291 4.998821 5.055939 4.099688 36 H 7.296771 8.315930 9.604800 10.031295 9.209688 37 H 8.304486 9.118024 10.486871 11.128957 10.480284 38 H 10.013494 10.596788 11.980957 12.806974 12.337486 39 H 8.131386 8.173731 9.460923 10.592121 10.566691 40 H 5.897933 6.136984 7.479949 8.485721 8.320000 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404928 2.147748 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993512 4.929159 4.988486 4.059689 45 H 3.461373 4.469060 5.690010 6.121757 5.431178 46 H 3.332410 3.678401 4.770485 5.475863 5.248010 47 H 4.010071 4.742935 5.666541 5.989652 5.425131 48 H 2.668700 3.205914 3.956535 4.270615 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397952 0.000000 33 H 2.983396 4.162814 0.000000 34 H 4.434694 5.028143 4.942270 0.000000 35 H 2.824040 7.125559 4.716775 3.490235 0.000000 36 H 7.846208 8.838146 8.537164 5.234516 5.212474 37 H 9.101648 8.418669 9.218604 5.621531 6.806368 38 H 10.990848 9.141520 10.837579 6.998555 8.928211 39 H 9.422100 7.418043 9.465215 4.995659 8.072101 40 H 7.124514 6.528357 7.565138 2.751910 5.623884 41 H 3.367036 5.153629 4.130076 3.169738 4.522755 42 H 3.386796 7.792909 4.663339 6.930436 6.063196 43 H 2.135623 7.880943 3.960687 6.556436 4.572401 44 H 2.822170 5.161153 2.695145 3.633995 2.562048 45 H 4.114046 4.606099 3.796246 2.540256 3.070555 46 H 4.258793 7.390752 6.181445 2.647050 3.061418 47 H 4.432382 8.587008 6.758010 3.887971 2.512294 48 H 3.076401 7.833022 5.641093 3.742176 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726896 2.457286 0.000000 39 H 6.291961 4.957421 4.303631 0.000000 40 H 4.747582 4.298185 4.956597 2.472026 0.000000 41 H 8.218918 8.789531 10.064174 7.331661 5.454551 42 H 11.095217 12.212025 13.878321 11.570494 9.507104 43 H 9.719878 11.124374 13.085675 11.528658 9.238338 44 H 5.985318 7.000008 8.945150 8.242366 6.076057 45 H 4.836729 5.447678 7.241235 6.599038 4.561720 46 H 5.816455 6.898899 8.475472 6.380504 4.040464 47 H 5.392975 7.007414 8.908418 7.556054 5.157864 48 H 6.714268 8.125770 9.936619 8.085496 5.700035 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476360 5.985457 4.539443 0.000000 45 H 4.538423 7.176931 6.087824 1.771893 0.000000 46 H 3.518057 6.435685 6.082401 4.762038 4.411716 47 H 4.911850 6.909044 6.005495 4.906283 4.853273 48 H 3.564000 5.171798 4.573262 4.423873 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4648292170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4223725514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000070 0.000010 -0.000013 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3668 3507. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2369 82. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000274 0.000001976 0.000001173 2 9 0.000000254 0.000001870 0.000001212 3 9 -0.000001884 -0.000000537 -0.000000568 4 8 -0.000000780 -0.000000124 -0.000000383 5 7 0.000001617 -0.000000270 -0.000000076 6 7 0.000001255 -0.000001171 -0.000000643 7 7 0.000001994 -0.000001162 -0.000000457 8 7 -0.000000105 0.000000521 -0.000000193 9 7 -0.000000149 -0.000003004 -0.000002033 10 6 0.000002343 -0.000001894 -0.000000669 11 6 0.000001936 -0.000000775 -0.000000014 12 6 0.000000980 0.000000306 0.000000480 13 6 0.000000091 0.000000047 0.000000378 14 6 -0.000000428 0.000001466 0.000000940 15 6 -0.000001849 0.000001379 0.000000265 16 6 -0.000000637 0.000001136 0.000000364 17 6 0.000000317 0.000001191 0.000001001 18 6 -0.000000080 0.000000424 0.000000694 19 6 0.000000014 -0.000002634 -0.000001568 20 6 0.000000096 -0.000000392 -0.000000267 21 6 0.000000623 -0.000000233 0.000000211 22 6 0.000000244 -0.000000924 -0.000000688 23 6 0.000000125 -0.000001760 -0.000001203 24 6 -0.000000559 -0.000001697 -0.000001047 25 6 -0.000000928 -0.000001064 -0.000000755 26 6 -0.000000636 0.000000384 0.000000273 27 6 -0.000000717 -0.000000024 -0.000000580 28 6 -0.000001020 0.000000168 -0.000000324 29 6 -0.000000875 0.000000476 0.000000432 30 6 -0.000000209 0.000001211 0.000000576 31 6 0.000000101 0.000001353 0.000000924 32 1 0.000002347 -0.000002357 -0.000001029 33 1 0.000001966 0.000000040 0.000000559 34 1 -0.000000564 -0.000000230 -0.000000404 35 1 -0.000000209 0.000001807 0.000001183 36 1 0.000000413 0.000001449 0.000001014 37 1 0.000000897 0.000000176 0.000000273 38 1 0.000000864 -0.000001136 -0.000000480 39 1 -0.000000927 -0.000002214 -0.000001639 40 1 -0.000000919 -0.000000814 -0.000000911 41 1 -0.000001101 -0.000000710 -0.000000484 42 1 -0.000001011 0.000000754 0.000000352 43 1 -0.000000049 0.000001931 0.000001169 44 1 0.000001475 0.000000961 0.000001051 45 1 0.000001263 0.000000093 0.000000477 46 1 -0.000001940 0.000000722 0.000000142 47 1 -0.000002044 0.000001884 0.000000766 48 1 -0.000001870 0.000001403 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003004 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 0.000000567 RMS 0.000000118 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 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -1.59D-09 DEPred=-1.73D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 3.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00001 0.00046 0.00184 0.00270 0.00336 Eigenvalues --- 0.00424 0.00661 0.00792 0.00944 0.01172 Eigenvalues --- 0.01184 0.01353 0.01550 0.01612 0.01646 Eigenvalues --- 0.01909 0.01967 0.01973 0.02037 0.02102 Eigenvalues --- 0.02132 0.02140 0.02174 0.02220 0.02274 Eigenvalues --- 0.02284 0.02367 0.02396 0.02511 0.02627 Eigenvalues --- 0.03018 0.03060 0.03561 0.03870 0.04215 Eigenvalues --- 0.04411 0.04629 0.04802 0.05070 0.05249 Eigenvalues --- 0.05389 0.05455 0.05652 0.06045 0.06538 Eigenvalues --- 0.07232 0.07783 0.08143 0.08309 0.10358 Eigenvalues --- 0.10730 0.11439 0.12411 0.12884 0.13170 Eigenvalues --- 0.13912 0.14267 0.14608 0.14868 0.15225 Eigenvalues --- 0.15424 0.15671 0.15790 0.16384 0.16758 Eigenvalues --- 0.17176 0.17750 0.17865 0.18803 0.19300 Eigenvalues --- 0.19948 0.20308 0.20769 0.21329 0.21605 Eigenvalues --- 0.22006 0.22402 0.22794 0.22894 0.23110 Eigenvalues --- 0.23322 0.24360 0.24458 0.24776 0.25592 Eigenvalues --- 0.27072 0.27582 0.28262 0.29432 0.29613 Eigenvalues --- 0.30237 0.30862 0.32133 0.32905 0.33186 Eigenvalues --- 0.33980 0.34226 0.34449 0.34564 0.34674 Eigenvalues --- 0.34776 0.35168 0.35323 0.35491 0.35597 Eigenvalues --- 0.35603 0.35747 0.35982 0.36037 0.36168 Eigenvalues --- 0.36512 0.37011 0.38597 0.39001 0.40024 Eigenvalues --- 0.40462 0.41665 0.42424 0.42942 0.43590 Eigenvalues --- 0.44842 0.45375 0.45976 0.46785 0.47352 Eigenvalues --- 0.47976 0.48426 0.49166 0.50681 0.51115 Eigenvalues --- 0.51422 0.52918 0.53178 0.56950 0.60000 Eigenvalues --- 0.63085 0.64430 1.29937 Eigenvalue 1 is 1.28D-05 Eigenvector: D63 D65 D67 D64 D66 1 0.39486 0.39296 0.36434 0.22052 0.21862 D2 D68 D72 D15 D27 1 -0.19184 0.19000 0.17860 -0.14642 0.14168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-9.34000353D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88940 0.01187 0.11911 -0.04156 0.02118 Iteration 1 RMS(Cart)= 0.00090932 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27525 R2 3.24649 0.00000 0.00000 0.00011 0.00011 3.24660 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00007 0.00006 2.54174 R5 2.65427 0.00000 0.00000 0.00005 0.00005 2.65432 R6 1.84124 0.00000 0.00000 0.00004 0.00005 1.84128 R7 2.55562 0.00000 0.00000 0.00017 0.00017 2.55579 R8 2.54000 0.00000 0.00000 -0.00006 -0.00006 2.53994 R9 2.73585 0.00000 0.00000 0.00007 0.00007 2.73592 R10 2.49457 0.00000 0.00000 0.00004 0.00004 2.49461 R11 2.56896 0.00000 0.00000 0.00002 0.00002 2.56898 R12 2.49746 0.00000 0.00000 -0.00004 -0.00005 2.49742 R13 2.46230 0.00000 0.00000 -0.00012 -0.00012 2.46218 R14 2.60717 0.00000 0.00000 0.00004 0.00004 2.60721 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19184 R16 2.04251 0.00000 0.00000 0.00004 0.00004 2.04255 R17 2.04180 0.00000 0.00000 -0.00008 -0.00008 2.04172 R18 2.93578 0.00000 0.00000 -0.00003 -0.00003 2.93575 R19 2.06047 0.00000 0.00000 -0.00008 -0.00007 2.06039 R20 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R21 2.95519 0.00000 0.00000 -0.00016 -0.00016 2.95503 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90171 0.00000 0.00000 0.00015 0.00015 2.90186 R24 2.84685 0.00000 0.00000 -0.00004 -0.00004 2.84681 R25 2.06376 0.00000 0.00000 -0.00002 -0.00002 2.06375 R26 2.06366 0.00000 0.00000 0.00004 0.00004 2.06370 R27 2.06422 0.00000 0.00000 -0.00003 -0.00003 2.06419 R28 2.06410 0.00000 0.00000 -0.00002 -0.00002 2.06408 R29 2.58136 0.00000 0.00000 0.00005 0.00005 2.58141 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00003 0.00003 2.78674 R32 2.71253 0.00000 0.00000 0.00014 0.00014 2.71267 R33 2.64613 0.00000 0.00000 -0.00002 -0.00002 2.64610 R34 2.64541 0.00000 0.00000 0.00001 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04818 R39 2.64404 0.00000 0.00000 0.00003 0.00003 2.64408 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61936 R41 2.04843 0.00000 0.00000 0.00002 0.00002 2.04844 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63382 0.00000 0.00000 -0.00003 -0.00003 2.63379 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63597 R45 2.61783 0.00000 0.00000 -0.00003 -0.00003 2.61780 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61715 0.00000 0.00000 -0.00003 -0.00003 2.61712 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04686 R50 2.61599 0.00000 0.00000 0.00001 0.00001 2.61600 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04730 A1 1.56336 0.00000 0.00000 -0.00003 -0.00003 1.56333 A2 1.86042 0.00000 0.00000 -0.00012 -0.00012 1.86030 A3 1.91280 0.00000 0.00000 -0.00003 -0.00003 1.91276 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00004 0.00004 2.25536 A6 1.78844 0.00000 0.00000 -0.00004 -0.00004 1.78840 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78574 A8 1.95761 0.00000 0.00000 0.00013 0.00013 1.95774 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 -0.00005 -0.00005 2.12274 A11 2.15151 0.00000 0.00000 0.00005 0.00005 2.15156 A12 1.92893 0.00000 0.00000 0.00006 0.00006 1.92899 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20986 0.00000 0.00000 -0.00005 -0.00005 2.20980 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90045 0.00000 0.00000 0.00005 0.00005 1.90050 A17 1.86046 0.00000 0.00000 -0.00011 -0.00011 1.86035 A18 1.93142 0.00000 0.00000 0.00005 0.00005 1.93147 A19 1.91788 0.00000 0.00000 0.00006 0.00006 1.91794 A20 1.89703 0.00000 0.00000 -0.00007 -0.00007 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0.00013 3.13187 D122 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00874 0.00000 0.00000 0.00011 0.00011 -0.00864 D124 -3.13978 0.00000 0.00000 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004711 0.000006 NO RMS Displacement 0.000909 0.000004 NO Predicted change in Energy=-9.445305D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993209 7.927063 6.677462 2 9 0 -2.006083 10.813263 2.836120 3 9 0 2.411970 9.467689 0.000104 4 8 0 1.073012 8.393320 4.472066 5 7 0 1.117866 11.170423 5.083609 6 7 0 2.153779 10.907346 5.912366 7 7 0 2.698686 12.552799 4.460201 8 7 0 -0.511468 7.358776 6.486684 9 7 0 3.789763 4.280983 11.978457 10 6 0 3.072524 11.760866 5.500002 11 6 0 1.462927 12.146697 4.226652 12 6 0 -0.104122 10.396490 5.145747 13 6 0 -0.064309 9.169272 4.194008 14 6 0 -1.365276 8.320289 4.372829 15 6 0 -1.374596 7.105147 3.434000 16 6 0 -1.499521 7.859887 5.800924 17 6 0 -2.209623 7.234389 8.040477 18 6 0 -0.891049 7.006782 7.765561 19 6 0 2.997786 4.743608 11.268487 20 6 0 0.109520 6.428432 8.681560 21 6 0 -0.108959 6.396927 10.064309 22 6 0 0.832175 5.841838 10.916407 23 6 0 2.017363 5.315476 10.389657 24 6 0 2.251683 5.349358 9.010648 25 6 0 1.300895 5.902964 8.167551 26 6 0 0.062731 9.652321 2.751821 27 6 0 1.187982 9.324721 1.997494 28 6 0 1.313299 9.798688 0.701865 29 6 0 0.353300 10.599501 0.105960 30 6 0 -0.774936 10.932558 0.847129 31 6 0 -0.898642 10.458081 2.141705 32 1 0 4.044298 11.818326 5.969728 33 1 0 0.792163 12.526305 3.469484 34 1 0 0.903635 7.945678 5.320779 35 1 0 -2.219659 8.958227 4.136782 36 1 0 -2.758259 7.020180 8.945487 37 1 0 -1.012449 6.823288 10.485993 38 1 0 0.657219 5.822830 11.985876 39 1 0 3.170825 4.941741 8.605605 40 1 0 1.476181 5.925485 7.098501 41 1 0 1.960921 8.704194 2.430457 42 1 0 0.485726 10.952764 -0.909368 43 1 0 -1.558030 11.556134 0.432837 44 1 0 -0.945713 11.045374 4.901909 45 1 0 -0.208593 10.061976 6.178187 46 1 0 -0.495757 6.482663 3.614982 47 1 0 -2.271486 6.504260 3.600395 48 1 0 -1.365850 7.427623 2.390459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905148 0.000000 3 F 8.727921 5.419663 0.000000 4 O 4.649229 4.244205 4.790148 0.000000 5 N 5.473637 3.864949 5.515073 2.843994 0.000000 6 N 5.996578 5.174610 6.090493 3.092385 1.352465 7 N 7.662334 5.272426 5.430706 4.465895 2.190569 8 N 2.553113 5.243469 7.420897 2.763972 4.376300 9 N 9.348965 12.642976 13.125592 8.979864 10.106550 10 C 7.271698 5.812613 5.995320 4.049082 2.083913 11 C 6.608247 3.968080 5.093277 3.781547 1.344080 12 C 4.097688 3.020849 5.802674 2.419128 1.447788 13 C 4.035974 2.883930 4.879532 1.404605 2.488682 14 C 2.848883 2.997837 5.891080 2.441399 3.846357 15 C 3.716921 3.808721 5.631281 2.954278 5.045795 16 C 1.733187 4.215341 7.178739 2.944205 4.280760 17 C 1.718025 6.319422 9.539095 4.985215 5.942021 18 C 2.539676 6.327084 8.790240 4.077638 5.344579 19 C 8.191698 11.531878 12.232602 7.950879 9.115413 20 C 3.986130 7.607344 9.481879 4.744359 6.037259 21 C 4.704354 8.680428 10.820022 6.054405 7.007049 22 C 6.078682 9.902616 11.610694 6.935243 7.905503 23 C 6.760666 10.172005 11.195507 6.736675 7.952587 24 C 6.292632 9.279420 9.908393 5.590501 7.112804 25 C 4.975607 7.966887 8.980475 4.462108 6.106580 26 C 5.265543 2.373791 3.622838 2.359024 2.975766 27 C 6.429456 3.622306 2.346946 2.646551 3.596615 28 C 7.599786 4.074641 1.345031 4.030783 4.595599 29 C 7.843832 3.614714 2.351665 4.944503 5.068284 30 C 6.924343 2.342229 3.608277 4.796125 4.646186 31 C 5.600568 1.354545 4.065400 3.685274 3.637106 32 H 8.072752 6.887435 6.620150 4.775164 3.125538 33 H 6.765589 3.341533 4.900561 4.262113 2.133048 34 H 4.126298 4.781530 5.735954 0.974364 3.240544 35 H 2.848989 2.275630 6.230862 3.357562 4.114531 36 H 2.453890 7.230326 10.617978 6.047781 6.867531 37 H 4.432453 8.684916 11.343428 6.556025 7.254073 38 H 6.777365 10.757120 12.650015 7.952210 8.743583 39 H 7.115138 9.724304 9.752677 5.779304 7.444164 40 H 4.915185 7.361008 7.988126 3.626420 5.630059 41 H 6.571483 4.511081 2.587081 2.247930 3.719172 42 H 8.877942 4.500806 2.596729 5.987945 6.030153 43 H 7.363780 2.555069 4.506635 5.765514 5.379487 44 H 4.131428 2.333612 6.147424 3.360567 2.075334 45 H 3.544181 3.868438 6.737153 2.708833 2.046033 46 H 4.207415 4.652075 5.516575 2.616533 5.170662 47 H 3.466063 4.384297 6.608991 3.938785 5.954890 48 H 4.612606 3.474345 4.914020 3.348688 5.237410 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.475011 6.433474 0.000000 9 N 9.131407 11.231098 7.624498 0.000000 10 C 1.320089 1.359448 5.761678 9.921364 0.000000 11 C 2.203383 1.321577 5.650678 11.286013 2.088322 12 C 2.438605 3.602135 3.345407 9.962314 3.475357 13 C 3.300540 4.376443 2.955369 9.967291 4.273372 14 C 4.631067 5.868352 2.474243 10.036733 5.727317 15 C 5.748777 6.879071 3.182482 10.375657 6.761728 16 C 4.758784 6.437849 1.302930 8.885212 6.017623 17 C 6.087589 8.074364 2.305098 7.760344 7.405680 18 C 5.283911 7.387145 1.379678 6.862104 6.591206 19 C 8.209265 10.364636 6.482253 1.159874 9.084212 20 C 5.648725 7.876009 2.463463 5.387509 6.880157 21 C 6.534714 8.785423 3.726469 4.831274 7.728297 22 C 7.241991 9.497550 4.871235 3.508781 8.330156 23 C 7.164757 9.380911 5.079691 2.595354 8.158746 24 C 6.363975 8.532054 4.247724 3.509274 7.355669 25 C 5.554917 7.740708 2.868687 4.832007 6.676040 26 C 3.992068 4.275464 4.420322 11.308088 4.588825 27 C 4.331707 4.332164 5.187088 11.481645 4.664104 28 C 5.393036 4.861019 6.538124 12.796072 5.474224 29 C 6.086940 5.317483 7.208589 13.881251 6.151312 30 C 5.851036 5.267402 6.681759 13.747232 6.094117 31 C 4.872063 4.764876 5.351115 12.525948 5.361490 32 H 2.099342 2.151462 6.396079 9.642674 1.080874 33 H 3.231516 2.148733 6.124238 12.221847 3.147848 34 H 3.268686 5.018801 1.925176 8.129232 4.392250 35 H 5.106733 6.100464 3.316353 10.930766 6.141690 36 H 6.959742 8.972509 3.347900 7.718724 8.267014 37 H 6.900912 9.105492 4.065981 5.634891 8.119531 38 H 8.060988 10.300284 5.828042 3.491444 9.119240 39 H 6.623923 8.679602 4.887859 3.492251 7.493657 40 H 5.165752 7.237157 2.525746 5.645442 6.257411 41 H 4.124894 4.413152 4.937188 10.680532 4.472249 42 H 7.022856 6.024083 8.283279 14.883728 6.958777 43 H 6.650090 5.944126 7.440576 14.657014 6.867322 44 H 3.262962 3.968511 4.036221 10.874707 4.125030 45 H 2.523115 4.196182 2.737552 9.113170 3.756580 46 H 5.645868 6.911253 3.002414 9.651984 6.644197 47 H 6.656977 7.875703 3.486907 10.577032 7.732972 48 H 6.074544 6.860883 4.184945 11.331875 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522618 0.000000 13 C 3.346427 1.553531 0.000000 14 C 4.760409 2.549219 1.563733 0.000000 15 C 5.839268 3.921367 2.560288 1.535596 0.000000 16 C 5.443451 2.968290 2.521210 1.506469 2.487482 17 C 7.222440 4.776136 4.810558 3.917109 4.683332 18 C 6.669618 4.355778 4.256273 3.668900 4.359577 19 C 10.331938 8.891842 8.888823 8.909492 9.277595 20 C 7.374040 5.319126 5.261230 4.931462 5.495219 21 C 8.343195 6.339462 6.492174 6.137638 6.787077 22 C 9.214223 7.410939 7.554214 7.334162 7.902670 23 C 9.217136 7.603682 7.587566 7.528171 7.942888 24 C 8.349406 6.779441 6.569291 6.589248 6.879804 25 C 7.385197 5.594385 5.321803 5.229899 5.568662 26 C 3.218321 2.512471 1.526230 2.537947 3.003226 27 C 3.606701 3.567873 2.533193 3.629080 3.681964 28 C 4.237883 4.702609 3.806446 4.778744 4.684496 29 C 4.539294 5.064573 4.351102 5.133661 5.125620 30 C 4.231234 4.383546 3.849125 4.427528 4.658387 31 C 3.574274 3.107945 2.563023 3.125030 3.624737 32 H 3.132030 4.462057 5.201088 6.637005 7.616323 33 H 1.080430 2.854697 3.539513 4.812602 5.838241 34 H 4.377039 2.655690 1.924502 2.487348 3.075185 35 H 4.871946 2.749928 2.166414 1.092087 2.154516 36 H 8.146594 5.734278 5.869627 4.953776 5.683153 37 H 8.581696 6.489303 6.781717 6.303672 7.066909 38 H 10.042211 8.263496 8.510727 8.263551 8.882972 39 H 8.602530 7.242249 6.913775 7.064502 7.217110 40 H 6.852093 5.128401 4.618587 4.608498 4.790313 41 H 3.914733 3.808026 2.725429 3.870887 3.832717 42 H 5.362751 6.109155 5.433951 6.185283 6.093422 43 H 4.885487 5.066572 4.698375 5.102096 5.371398 44 H 2.733209 1.090313 2.190379 2.807498 4.226593 45 H 3.308856 1.090296 2.180529 2.762373 4.199162 46 H 6.024273 4.220742 2.781957 2.169623 1.092062 47 H 6.795228 4.715404 3.510882 2.171597 1.092321 48 H 5.800280 4.242375 2.824914 2.174085 1.092266 16 17 18 19 20 16 C 0.000000 17 C 2.431273 0.000000 18 C 2.226618 1.366024 0.000000 19 C 7.735063 6.613709 5.702234 0.000000 20 C 3.596685 2.537515 1.474680 4.227635 0.000000 21 C 4.717030 3.034804 2.503563 3.719592 1.400257 22 C 5.973064 4.411656 3.775503 2.453557 2.420922 23 C 6.316563 5.202719 4.266761 1.435481 2.792155 24 C 5.538648 4.939416 3.764845 2.453861 2.421066 25 C 4.156056 3.756671 2.486891 3.720127 1.399891 26 C 3.866585 6.243386 5.748579 10.258830 6.749626 27 C 4.882058 7.240914 6.554831 10.498251 7.363987 28 C 6.137695 8.534742 7.908836 11.834053 8.745470 29 C 6.585670 8.991613 8.551347 12.879704 9.539296 30 C 5.874216 8.214562 7.955495 12.694141 9.080073 31 C 4.527864 6.848822 6.598430 11.451441 7.747527 32 H 6.814078 8.025709 7.122754 8.900768 7.203296 33 H 5.697620 7.609800 7.194068 11.236528 8.050825 34 H 2.452154 4.194647 3.174804 7.072054 3.771937 35 H 2.119981 4.267382 4.329132 9.790095 5.699118 36 H 3.489672 1.079783 2.208819 6.611442 2.940065 37 H 4.823033 2.753685 2.729314 4.584686 2.161181 38 H 6.859647 5.077151 4.648648 2.675374 3.403708 39 H 6.180124 5.875783 4.633452 2.675843 3.404057 40 H 3.778945 4.023146 2.686624 4.593570 2.150998 41 H 4.903831 7.143254 6.283174 9.740231 6.905293 42 H 7.650824 10.059370 9.629158 13.898352 10.611174 43 H 6.517824 8.773724 8.655075 13.585922 9.854719 44 H 3.355929 5.096242 4.951133 9.787581 6.059326 45 H 2.580314 3.932873 3.509945 8.029760 4.423880 46 H 2.771756 4.804938 4.202174 8.591000 5.102893 47 H 2.697403 4.500137 4.416644 9.469147 5.611878 48 H 3.440348 5.715942 5.412418 10.250104 6.538582 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407619 1.399712 0.000000 24 C 2.789306 2.426820 1.399185 0.000000 25 C 2.414410 2.789202 2.407535 1.386106 0.000000 26 C 8.006219 9.042803 8.998074 7.904424 6.702302 27 C 8.679143 9.581444 9.337575 8.131377 7.056257 28 C 10.062313 10.964717 10.698047 9.471694 8.421002 29 C 10.818689 11.820763 11.680944 10.510059 9.377881 30 C 10.294264 11.396868 11.419648 10.342901 9.121100 31 C 8.937798 10.064831 10.147816 9.121731 7.867520 32 H 7.962833 8.396772 8.119809 7.369412 6.881003 33 H 9.048370 10.007015 10.069059 9.183859 8.136294 34 H 5.091665 5.978487 5.818237 4.708848 3.526274 35 H 6.793445 8.061569 8.385728 7.534681 6.162470 36 H 2.942618 4.261951 5.272401 5.281611 4.281365 37 H 1.084387 2.133339 3.385637 3.873457 3.402018 38 H 2.146866 1.083852 2.157618 3.408588 3.873028 39 H 3.873288 3.408704 2.157080 1.083989 2.147668 40 H 3.395724 3.872744 3.390677 2.142342 1.083559 41 H 8.239149 9.026544 8.650749 7.391778 6.418471 42 H 11.896675 12.887612 12.719783 11.529245 10.418994 43 H 11.021910 12.176679 12.282814 11.252415 9.997879 44 H 6.997042 8.149347 8.469175 7.716844 6.492769 45 H 5.342701 6.429890 6.724628 6.023667 4.851134 46 H 6.461484 7.448816 7.319448 6.160034 4.928478 47 H 6.816907 7.974681 8.117974 7.145886 5.829440 48 H 7.844112 8.946386 8.938370 7.825128 6.543004 26 27 28 29 30 26 C 0.000000 27 C 1.393743 0.000000 28 C 2.405756 1.385281 0.000000 29 C 2.825272 2.428922 1.384920 0.000000 30 C 2.443061 2.785952 2.380648 1.390387 0.000000 31 C 1.394894 2.378929 2.720407 2.394079 1.384326 32 H 5.558721 5.491379 6.267987 7.035110 7.088767 33 H 3.050721 3.545923 3.920611 3.901086 3.445660 34 H 3.196763 3.609270 4.993579 5.877072 5.634944 35 H 2.758475 4.040159 4.998682 5.055830 4.099637 36 H 7.297099 8.316149 9.604947 10.031480 9.209977 37 H 8.305230 9.118863 10.487672 11.129696 10.480945 38 H 10.014299 10.597769 11.981936 12.807863 12.338236 39 H 8.131211 8.173695 9.460943 10.592104 10.566592 40 H 5.897523 6.136623 7.479652 8.485454 8.319734 41 H 2.146006 1.081639 2.146011 3.402928 3.867486 42 H 3.908245 3.404928 2.147752 1.083154 2.162165 43 H 3.410141 3.868843 3.377206 2.162216 1.083385 44 H 2.753260 3.993611 4.929273 4.988724 4.059942 45 H 3.461419 4.469022 5.689954 6.121813 5.431283 46 H 3.332219 3.678116 4.770216 5.475627 5.247906 47 H 4.009854 4.742595 5.666164 5.989289 5.424939 48 H 2.668465 3.205536 3.956152 4.270272 3.874999 31 32 33 34 35 31 C 0.000000 32 H 6.398178 0.000000 33 H 2.983181 4.162791 0.000000 34 H 4.434735 5.028151 4.941847 0.000000 35 H 2.824001 7.125799 4.716729 3.490282 0.000000 36 H 7.846579 8.840370 8.538707 5.234934 5.212463 37 H 9.102297 8.421267 9.220218 5.622328 6.806453 38 H 10.991540 9.143977 10.838990 6.999338 8.928349 39 H 9.421919 7.416079 9.463793 4.995385 8.072165 40 H 7.124187 6.526480 7.563628 2.751234 5.623926 41 H 3.366986 5.154097 4.129661 3.169725 4.522535 42 H 3.386773 7.793240 4.663077 6.930508 6.063078 43 H 2.135590 7.881116 3.960539 6.556460 4.572317 44 H 2.822385 5.161191 2.695405 3.633683 2.562136 45 H 4.114153 4.606007 3.796248 2.539865 3.070828 46 H 4.258733 7.390956 6.181061 2.647349 3.061459 47 H 4.432288 8.587326 6.757818 3.888290 2.512439 48 H 3.076335 7.833208 5.640734 3.742421 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726849 2.457306 0.000000 39 H 6.292016 4.957404 4.303576 0.000000 40 H 4.747652 4.298189 4.956578 2.472029 0.000000 41 H 8.219013 8.790358 10.065184 7.331601 5.454066 42 H 11.095352 12.212753 13.879227 11.570517 9.506866 43 H 9.720116 11.124902 13.086284 11.528504 9.238060 44 H 5.986488 7.000890 8.945778 8.241212 6.074855 45 H 4.838520 5.449080 7.242185 6.597699 4.560264 46 H 5.815679 6.898825 8.475647 6.381581 4.041521 47 H 5.391951 7.007026 8.908308 7.557270 5.159141 48 H 6.713659 8.125748 9.936810 8.086350 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287971 0.000000 43 H 4.950461 2.518434 0.000000 44 H 4.476351 5.985694 4.539650 0.000000 45 H 4.538264 7.176978 6.087901 1.771808 0.000000 46 H 3.517608 6.435437 6.082317 4.762035 4.411798 47 H 4.911388 6.908644 6.005321 4.906458 4.853646 48 H 3.563515 5.171442 4.573164 4.424028 4.756674 46 47 48 46 H 0.000000 47 H 1.775920 0.000000 48 H 1.774674 1.771079 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318809 0.0729664 0.0655407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4071409081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3646852097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000180 -0.000313 0.000264 Rot= 1.000000 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3648 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2801 2682. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775716 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005067 -0.000020948 0.000032882 2 9 0.000001538 0.000008962 0.000003745 3 9 -0.000018335 0.000008230 0.000011165 4 8 -0.000021718 -0.000016077 0.000017030 5 7 0.000030629 -0.000030505 0.000047923 6 7 -0.000029144 0.000022355 -0.000047368 7 7 0.000038381 -0.000006435 0.000007586 8 7 0.000092133 -0.000021490 0.000038242 9 7 0.000011574 0.000007306 0.000010681 10 6 -0.000013144 -0.000020534 0.000008051 11 6 -0.000003129 0.000005073 0.000004592 12 6 0.000027091 0.000005835 0.000010733 13 6 0.000030083 0.000012422 -0.000013356 14 6 -0.000019434 -0.000040337 -0.000007854 15 6 0.000024857 0.000014742 0.000016288 16 6 -0.000041909 0.000000259 -0.000005166 17 6 0.000023168 0.000036995 0.000004190 18 6 -0.000067587 -0.000015868 -0.000029480 19 6 -0.000046416 -0.000009224 -0.000058688 20 6 0.000016386 0.000014929 -0.000015997 21 6 -0.000019673 -0.000016575 0.000024742 22 6 0.000022983 0.000010302 -0.000022122 23 6 0.000025696 0.000001608 0.000027121 24 6 0.000004978 -0.000020313 0.000030466 25 6 0.000015133 0.000018221 -0.000006294 26 6 0.000005413 0.000026529 0.000006619 27 6 0.000003407 -0.000008103 0.000017033 28 6 0.000029737 -0.000031001 -0.000030259 29 6 -0.000003441 0.000023157 0.000003608 30 6 -0.000012504 -0.000003078 0.000018264 31 6 -0.000007376 -0.000011683 0.000004153 32 1 -0.000013661 0.000004563 -0.000007754 33 1 -0.000019979 0.000011723 -0.000021835 34 1 0.000005581 0.000005445 -0.000021774 35 1 -0.000000637 0.000008448 -0.000009006 36 1 -0.000006578 -0.000001377 -0.000002727 37 1 -0.000004228 0.000001200 -0.000004880 38 1 -0.000009961 0.000002308 0.000001454 39 1 -0.000009936 -0.000000825 -0.000008263 40 1 -0.000008664 -0.000007127 -0.000010418 41 1 0.000003973 0.000004315 -0.000010482 42 1 0.000002841 -0.000000717 -0.000004702 43 1 0.000004224 -0.000000394 -0.000005005 44 1 -0.000015730 0.000021235 -0.000012728 45 1 -0.000003812 -0.000013811 0.000002877 46 1 -0.000011721 0.000007891 -0.000001791 47 1 -0.000014208 0.000003849 0.000012251 48 1 -0.000001950 0.000008516 -0.000003749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092133 RMS 0.000020502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061065 RMS 0.000011791 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 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= 1.04D-07 DEPred=-9.45D-10 R=-1.10D+02 Trust test=-1.10D+02 RLast= 3.13D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00042 0.00170 0.00254 0.00308 0.00355 Eigenvalues --- 0.00544 0.00710 0.00821 0.01101 0.01176 Eigenvalues --- 0.01245 0.01446 0.01612 0.01660 0.01774 Eigenvalues --- 0.01956 0.01970 0.02020 0.02097 0.02116 Eigenvalues --- 0.02144 0.02165 0.02206 0.02226 0.02265 Eigenvalues --- 0.02293 0.02380 0.02434 0.02520 0.02657 Eigenvalues --- 0.03038 0.03237 0.03528 0.04092 0.04200 Eigenvalues --- 0.04477 0.04646 0.04846 0.05171 0.05229 Eigenvalues --- 0.05431 0.05462 0.05777 0.06267 0.06814 Eigenvalues --- 0.07295 0.07831 0.08100 0.08478 0.10350 Eigenvalues --- 0.11337 0.11647 0.12460 0.12927 0.13855 Eigenvalues --- 0.14024 0.14413 0.14653 0.14923 0.15226 Eigenvalues --- 0.15483 0.15675 0.15831 0.16318 0.16960 Eigenvalues --- 0.17367 0.17687 0.18515 0.18793 0.19327 Eigenvalues --- 0.19925 0.20260 0.20755 0.21492 0.21842 Eigenvalues --- 0.22002 0.22158 0.22767 0.22982 0.23134 Eigenvalues --- 0.23307 0.24315 0.24473 0.25119 0.25474 Eigenvalues --- 0.27354 0.28058 0.28577 0.29275 0.29987 Eigenvalues --- 0.30735 0.31041 0.31997 0.32851 0.33510 Eigenvalues --- 0.33935 0.34331 0.34440 0.34593 0.34745 Eigenvalues --- 0.34865 0.35212 0.35444 0.35470 0.35594 Eigenvalues --- 0.35624 0.35736 0.35983 0.36146 0.36358 Eigenvalues --- 0.36433 0.36893 0.38451 0.39358 0.39770 Eigenvalues --- 0.40416 0.41691 0.42286 0.43275 0.43779 Eigenvalues --- 0.45108 0.45358 0.46008 0.46756 0.47331 Eigenvalues --- 0.47908 0.48490 0.49528 0.50522 0.50833 Eigenvalues --- 0.51134 0.52635 0.53081 0.55359 0.59740 Eigenvalues --- 0.61102 0.64257 1.29622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-6.93457857D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00488 0.83676 0.02064 0.08237 0.05536 Iteration 1 RMS(Cart)= 0.00087757 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27525 0.00001 -0.00001 0.00000 -0.00001 3.27524 R2 3.24660 -0.00003 -0.00011 0.00000 -0.00011 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00001 2.55973 R4 2.54174 -0.00002 -0.00006 0.00000 -0.00007 2.54167 R5 2.65432 -0.00001 -0.00005 -0.00001 -0.00006 2.65426 R6 1.84128 -0.00002 -0.00004 0.00000 -0.00005 1.84123 R7 2.55579 -0.00006 -0.00017 0.00000 -0.00017 2.55562 R8 2.53994 0.00002 0.00006 0.00000 0.00006 2.54000 R9 2.73592 -0.00002 -0.00007 -0.00001 -0.00008 2.73584 R10 2.49461 -0.00002 -0.00004 0.00000 -0.00004 2.49456 R11 2.56898 -0.00001 -0.00002 0.00000 -0.00002 2.56897 R12 2.49742 0.00002 0.00004 0.00000 0.00004 2.49746 R13 2.46218 0.00005 0.00012 0.00000 0.00012 2.46230 R14 2.60721 -0.00002 -0.00004 0.00001 -0.00003 2.60718 R15 2.19184 0.00001 0.00001 0.00000 0.00001 2.19185 R16 2.04255 -0.00002 -0.00004 0.00000 -0.00004 2.04251 R17 2.04172 0.00003 0.00008 0.00000 0.00008 2.04180 R18 2.93575 0.00000 0.00003 0.00000 0.00003 2.93578 R19 2.06039 0.00003 0.00007 0.00000 0.00008 2.06047 R20 2.06036 0.00001 0.00002 0.00000 0.00002 2.06038 R21 2.95503 0.00002 0.00016 -0.00001 0.00016 2.95519 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90186 -0.00004 -0.00015 0.00000 -0.00015 2.90171 R24 2.84681 0.00001 0.00004 -0.00001 0.00003 2.84685 R25 2.06375 0.00001 0.00002 0.00000 0.00001 2.06376 R26 2.06370 -0.00001 -0.00004 0.00000 -0.00004 2.06366 R27 2.06419 0.00001 0.00003 0.00000 0.00003 2.06422 R28 2.06408 0.00001 0.00002 0.00000 0.00002 2.06410 R29 2.58141 -0.00002 -0.00005 0.00000 -0.00006 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78674 -0.00002 -0.00003 -0.00001 -0.00003 2.78671 R32 2.71267 -0.00005 -0.00014 0.00000 -0.00014 2.71252 R33 2.64610 0.00000 0.00002 0.00000 0.00002 2.64612 R34 2.64541 0.00000 -0.00001 0.00000 0.00000 2.64541 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04919 0.00000 0.00000 0.00000 0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04818 0.00000 0.00001 0.00000 0.00001 2.04819 R39 2.64408 -0.00002 -0.00003 0.00000 -0.00003 2.64404 R40 2.61936 0.00000 0.00001 0.00000 0.00001 2.61937 R41 2.04844 -0.00001 -0.00002 0.00000 -0.00002 2.04843 R42 2.04763 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63379 0.00002 0.00003 0.00000 0.00003 2.63382 R44 2.63597 -0.00001 -0.00001 0.00000 -0.00001 2.63596 R45 2.61780 0.00001 0.00003 0.00000 0.00003 2.61783 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61712 0.00001 0.00003 0.00000 0.00003 2.61715 R48 2.62745 0.00001 0.00001 0.00000 0.00001 2.62746 R49 2.04686 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61600 0.00000 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.56333 0.00000 0.00003 0.00000 0.00003 1.56337 A2 1.86030 0.00001 0.00012 -0.00001 0.00010 1.86040 A3 1.91276 0.00001 0.00003 0.00000 0.00003 1.91280 A4 2.11321 -0.00001 0.00000 0.00000 0.00000 2.11321 A5 2.25536 0.00000 -0.00004 0.00000 -0.00005 2.25531 A6 1.78840 0.00001 0.00004 0.00000 0.00004 1.78844 A7 1.78574 -0.00001 -0.00001 0.00000 -0.00001 1.78573 A8 1.95774 -0.00004 -0.00013 0.00000 -0.00013 1.95761 A9 2.00886 0.00001 0.00000 0.00000 0.00000 2.00886 A10 2.12274 0.00000 0.00005 0.00000 0.00005 2.12279 A11 2.15156 -0.00001 -0.00005 0.00000 -0.00005 2.15151 A12 1.92899 -0.00002 -0.00006 0.00000 -0.00006 1.92893 A13 2.14437 0.00001 0.00001 0.00000 0.00000 2.14437 A14 2.20980 0.00001 0.00005 0.00000 0.00005 2.20986 A15 1.95450 0.00000 -0.00001 0.00001 0.00000 1.95450 A16 1.90050 0.00000 -0.00005 0.00000 -0.00005 1.90045 A17 1.86035 0.00001 0.00011 0.00001 0.00012 1.86047 A18 1.93147 0.00000 -0.00005 0.00000 -0.00005 1.93142 A19 1.91794 -0.00001 -0.00006 -0.00001 -0.00007 1.91787 A20 1.89695 0.00000 0.00007 -0.00001 0.00006 1.89701 A21 1.91333 0.00002 0.00012 0.00000 0.00012 1.91345 A22 1.92952 -0.00001 -0.00006 0.00000 -0.00006 1.92946 A23 1.86974 -0.00001 -0.00002 0.00000 -0.00001 1.86972 A24 1.91506 -0.00002 -0.00012 0.00000 -0.00012 1.91494 A25 1.90817 -0.00001 -0.00004 0.00000 -0.00003 1.90813 A26 1.92745 0.00003 0.00012 -0.00001 0.00011 1.92756 A27 1.94417 0.00001 0.00003 0.00001 0.00004 1.94420 A28 1.92673 -0.00002 -0.00013 0.00000 -0.00013 1.92661 A29 1.88495 0.00000 -0.00006 0.00000 -0.00006 1.88489 A30 1.91473 0.00000 0.00009 0.00000 0.00009 1.91482 A31 1.90218 -0.00001 -0.00001 0.00000 -0.00001 1.90216 A32 1.88989 0.00001 0.00008 -0.00001 0.00008 1.88997 A33 1.92288 0.00000 0.00007 0.00000 0.00007 1.92295 A34 1.92533 -0.00002 -0.00012 0.00001 -0.00012 1.92522 A35 1.92883 0.00000 -0.00003 -0.00001 -0.00005 1.92878 A36 1.89860 0.00001 0.00002 0.00001 0.00003 1.89863 A37 1.89671 0.00000 0.00003 0.00000 0.00003 1.89674 A38 1.89075 0.00001 0.00004 0.00000 0.00004 1.89079 A39 1.98479 0.00000 0.00001 0.00000 0.00001 1.98480 A40 2.14645 0.00001 0.00010 0.00000 0.00010 2.14654 A41 2.15185 -0.00001 -0.00010 0.00000 -0.00010 2.15175 A42 1.92598 0.00000 -0.00004 0.00000 -0.00004 1.92594 A43 2.10969 -0.00001 -0.00003 0.00000 -0.00003 2.10966 A44 2.24730 0.00001 0.00006 0.00000 0.00006 2.24736 A45 1.99282 0.00004 0.00013 0.00000 0.00013 1.99295 A46 2.08192 -0.00004 -0.00016 -0.00001 -0.00017 2.08175 A47 2.20840 0.00000 0.00003 0.00001 0.00004 2.20844 A48 2.11337 -0.00001 -0.00003 0.00000 -0.00003 2.11334 A49 2.09044 0.00000 -0.00002 0.00000 -0.00002 2.09042 A50 2.07937 0.00001 0.00005 0.00000 0.00005 2.07942 A51 2.10634 -0.00001 -0.00005 0.00000 -0.00005 2.10629 A52 2.10036 0.00000 -0.00003 0.00000 -0.00003 2.10033 A53 2.07634 0.00001 0.00008 0.00000 0.00008 2.07642 A54 2.08787 0.00001 0.00003 0.00000 0.00003 2.08790 A55 2.09924 -0.00001 -0.00009 0.00000 -0.00009 2.09914 A56 2.09604 0.00001 0.00007 0.00000 0.00006 2.09610 A57 2.09178 0.00001 0.00007 0.00000 0.00007 2.09185 A58 2.09285 -0.00002 -0.00007 0.00000 -0.00007 2.09278 A59 2.09855 0.00001 0.00000 0.00000 0.00000 2.09855 A60 2.08780 0.00000 0.00001 0.00000 0.00001 2.08781 A61 2.09574 0.00001 0.00007 0.00000 0.00007 2.09581 A62 2.09964 -0.00001 -0.00008 0.00000 -0.00008 2.09956 A63 2.10639 -0.00001 -0.00004 0.00000 -0.00004 2.10635 A64 2.08533 0.00000 -0.00003 0.00000 -0.00003 2.08530 A65 2.09144 0.00001 0.00007 0.00000 0.00007 2.09152 A66 2.09929 0.00000 0.00001 0.00000 0.00001 2.09930 A67 2.13977 -0.00001 -0.00003 0.00000 -0.00003 2.13973 A68 2.04372 0.00001 0.00003 0.00000 0.00003 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08879 0.00001 0.00009 0.00000 0.00009 2.08888 A71 2.10136 -0.00001 -0.00009 0.00000 -0.00009 2.10127 A72 2.06880 0.00001 0.00003 0.00000 0.00003 2.06883 A73 2.07604 0.00000 0.00002 0.00000 0.00002 2.07605 A74 2.13835 -0.00001 -0.00004 0.00000 -0.00004 2.13830 A75 2.06193 0.00000 0.00002 0.00000 0.00002 2.06196 A76 2.10270 -0.00001 -0.00004 -0.00001 -0.00005 2.10265 A77 2.11855 0.00000 0.00002 0.00000 0.00003 2.11858 A78 2.08164 0.00000 0.00001 0.00000 0.00001 2.08166 A79 2.11831 -0.00001 -0.00008 0.00001 -0.00007 2.11824 A80 2.08323 0.00001 0.00007 0.00000 0.00006 2.08329 A81 2.08371 0.00000 0.00002 0.00000 0.00002 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14771 0.00000 -0.00002 0.00000 -0.00002 2.14768 A84 3.14167 -0.00001 -0.00011 -0.00001 -0.00012 3.14156 A85 3.14223 -0.00003 -0.00041 0.00001 -0.00041 3.14183 D1 0.00017 0.00001 0.00011 0.00000 0.00011 0.00028 D2 3.12697 0.00001 0.00060 -0.00001 0.00059 3.12756 D3 0.00829 -0.00001 -0.00024 0.00000 -0.00024 0.00806 D4 -3.11337 0.00000 0.00021 0.00001 0.00022 -3.11316 D5 1.26583 0.00000 0.00025 -0.00002 0.00023 1.26607 D6 -0.84758 0.00001 0.00036 -0.00002 0.00034 -0.84724 D7 -2.94861 -0.00001 0.00026 -0.00001 0.00025 -2.94836 D8 0.00502 0.00000 0.00001 -0.00002 -0.00001 0.00501 D9 3.08693 0.00000 -0.00016 -0.00002 -0.00018 3.08675 D10 -0.00604 0.00000 0.00003 0.00000 0.00003 -0.00600 D11 -3.13995 0.00000 0.00000 0.00003 0.00004 -3.13991 D12 -3.08163 0.00000 0.00021 0.00001 0.00022 -3.08141 D13 0.06764 0.00000 0.00018 0.00004 0.00022 0.06786 D14 -1.58197 0.00000 0.00036 0.00002 0.00038 -1.58158 D15 2.55952 0.00000 0.00047 0.00001 0.00048 2.56001 D16 0.51602 0.00000 0.00035 0.00002 0.00038 0.51639 D17 1.48702 0.00000 0.00017 0.00001 0.00018 1.48720 D18 -0.65468 0.00000 0.00027 0.00001 0.00028 -0.65439 D19 -2.69818 0.00000 0.00016 0.00002 0.00018 -2.69801 D20 -0.00257 0.00000 -0.00004 0.00002 -0.00002 -0.00259 D21 3.13213 0.00000 -0.00014 0.00000 -0.00014 3.13199 D22 -0.00087 0.00000 0.00006 -0.00002 0.00004 -0.00084 D23 -3.13545 0.00001 0.00016 0.00000 0.00016 -3.13529 D24 0.00410 0.00000 -0.00005 0.00001 -0.00004 0.00406 D25 3.13766 0.00000 -0.00002 -0.00002 -0.00005 3.13761 D26 -0.00861 0.00000 0.00006 0.00000 0.00005 -0.00856 D27 -3.13535 -0.00001 -0.00044 0.00000 -0.00044 -3.13579 D28 0.01542 -0.00001 -0.00025 0.00001 -0.00024 0.01518 D29 -3.13638 0.00000 0.00012 0.00001 0.00012 -3.13625 D30 0.95379 0.00001 -0.00002 0.00003 0.00000 0.95380 D31 3.07592 -0.00001 -0.00010 0.00003 -0.00007 3.07585 D32 -1.09099 0.00001 -0.00005 0.00002 -0.00003 -1.09102 D33 3.07780 0.00000 -0.00013 0.00003 -0.00010 3.07771 D34 -1.08326 -0.00001 -0.00020 0.00004 -0.00017 -1.08342 D35 1.03303 0.00000 -0.00016 0.00003 -0.00013 1.03289 D36 -1.11027 0.00000 -0.00011 0.00001 -0.00010 -1.11037 D37 1.01185 -0.00001 -0.00019 0.00002 -0.00017 1.01168 D38 3.12813 0.00000 -0.00014 0.00001 -0.00013 3.12800 D39 -1.04276 0.00000 0.00001 0.00000 0.00002 -1.04274 D40 1.08900 0.00000 0.00006 0.00001 0.00007 1.08907 D41 -3.13103 0.00000 0.00005 0.00001 0.00006 -3.13098 D42 3.12804 -0.00001 -0.00002 0.00001 -0.00002 3.12803 D43 -1.02339 -0.00001 0.00002 0.00001 0.00004 -1.02335 D44 1.03977 -0.00001 0.00001 0.00001 0.00002 1.03978 D45 1.02340 0.00000 0.00003 0.00000 0.00003 1.02344 D46 -3.12803 0.00000 0.00007 0.00001 0.00009 -3.12794 D47 -1.06487 0.00000 0.00006 0.00001 0.00007 -1.06480 D48 -0.02856 0.00000 -0.00004 0.00004 0.00000 -0.02855 D49 -3.13825 -0.00001 -0.00016 -0.00002 -0.00018 -3.13843 D50 2.04353 0.00001 0.00008 0.00004 0.00012 2.04365 D51 -1.06616 0.00001 -0.00004 -0.00002 -0.00006 -1.06622 D52 -2.13090 0.00000 -0.00002 0.00004 0.00002 -2.13088 D53 1.04259 0.00000 -0.00014 -0.00002 -0.00016 1.04243 D54 1.00723 0.00000 0.00001 -0.00002 -0.00001 1.00721 D55 3.10364 0.00000 0.00000 -0.00001 -0.00001 3.10364 D56 -1.08908 -0.00001 -0.00005 -0.00001 -0.00006 -1.08914 D57 -1.13145 0.00001 0.00009 -0.00002 0.00006 -1.13139 D58 0.96497 0.00001 0.00008 -0.00001 0.00007 0.96503 D59 3.05543 0.00000 0.00003 -0.00002 0.00001 3.05544 D60 3.08526 0.00000 -0.00006 -0.00002 -0.00008 3.08519 D61 -1.10151 0.00000 -0.00007 -0.00001 -0.00007 -1.10158 D62 0.98896 0.00000 -0.00012 -0.00001 -0.00013 0.98883 D63 2.37091 -0.00001 -0.00122 0.00006 -0.00116 2.36974 D64 -0.78689 0.00000 -0.00068 0.00005 -0.00063 -0.78752 D65 -1.76329 0.00000 -0.00121 0.00007 -0.00114 -1.76443 D66 1.36210 0.00000 -0.00067 0.00006 -0.00061 1.36149 D67 0.31078 0.00000 -0.00112 0.00006 -0.00106 0.30972 D68 -2.84702 0.00000 -0.00058 0.00005 -0.00053 -2.84755 D69 -0.01498 0.00001 0.00032 0.00000 0.00032 -0.01466 D70 3.13769 0.00000 -0.00007 0.00000 -0.00008 3.13761 D71 3.10468 0.00000 -0.00017 -0.00001 -0.00018 3.10450 D72 -0.02584 -0.00001 -0.00056 -0.00001 -0.00058 -0.02642 D73 2.83210 0.00000 -0.00019 -0.00003 -0.00022 2.83188 D74 -0.30714 -0.00001 -0.00029 -0.00003 -0.00032 -0.30747 D75 -0.32108 0.00001 0.00023 -0.00003 0.00020 -0.32088 D76 2.82287 0.00000 0.00012 -0.00003 0.00009 2.82296 D77 3.13254 0.00000 0.00014 -0.00001 0.00013 3.13267 D78 -0.02739 0.00000 0.00001 0.00000 0.00001 -0.02739 D79 -0.01139 0.00001 0.00024 -0.00001 0.00023 -0.01116 D80 3.11186 0.00000 0.00012 -0.00001 0.00011 3.11197 D81 -3.13647 0.00001 0.00015 -0.00001 0.00014 -3.13633 D82 -0.00112 0.00000 -0.00018 -0.00001 -0.00019 -0.00132 D83 0.00743 0.00000 0.00005 -0.00001 0.00004 0.00747 D84 -3.14041 -0.00001 -0.00029 -0.00001 -0.00029 -3.14070 D85 0.00759 -0.00001 -0.00031 0.00002 -0.00029 0.00730 D86 3.13932 0.00000 -0.00010 0.00001 -0.00009 3.13923 D87 -3.11591 0.00000 -0.00018 0.00001 -0.00017 -3.11608 D88 0.01583 0.00000 0.00003 0.00000 0.00003 0.01586 D89 3.13769 0.00001 0.00020 0.00000 0.00020 3.13789 D90 0.00026 0.00000 0.00008 -0.00001 0.00008 0.00033 D91 0.00594 0.00000 -0.00001 0.00001 0.00001 0.00594 D92 -3.13150 0.00000 -0.00012 0.00000 -0.00012 -3.13162 D93 -3.14159 0.00000 0.00008 -0.00002 0.00006 -3.14152 D94 0.00324 0.00000 0.00005 -0.00001 0.00005 0.00329 D95 -0.00415 0.00000 0.00020 -0.00001 0.00019 -0.00396 D96 3.14067 0.00000 0.00017 0.00000 0.00017 3.14085 D97 0.00025 -0.00001 -0.00026 0.00002 -0.00025 0.00000 D98 -3.13508 0.00000 0.00007 0.00002 0.00009 -3.13499 D99 3.13860 -0.00001 -0.00024 0.00001 -0.00023 3.13837 D100 0.00327 0.00000 0.00010 0.00001 0.00011 0.00338 D101 -3.10964 0.00000 -0.00008 -0.00002 -0.00011 -3.10975 D102 0.02744 0.00000 -0.00012 -0.00003 -0.00015 0.02729 D103 0.00176 0.00000 0.00003 0.00003 0.00006 0.00182 D104 3.13884 0.00000 -0.00001 0.00003 0.00002 3.13886 D105 -0.02220 0.00000 0.00017 0.00003 0.00019 -0.02201 D106 3.10880 0.00000 0.00002 0.00002 0.00004 3.10885 D107 -3.13284 0.00000 0.00005 -0.00003 0.00001 -3.13283 D108 -0.00184 0.00000 -0.00010 -0.00004 -0.00014 -0.00198 D109 3.13918 0.00000 -0.00006 -0.00003 -0.00009 3.13909 D110 -0.00060 0.00000 0.00012 -0.00001 0.00011 -0.00048 D111 0.00213 0.00000 -0.00002 -0.00002 -0.00004 0.00209 D112 -3.13764 0.00000 0.00016 0.00000 0.00016 -3.13749 D113 -3.14037 0.00000 -0.00002 0.00000 -0.00002 -3.14039 D114 0.00057 0.00000 0.00012 0.00002 0.00014 0.00071 D115 -0.00061 -0.00001 -0.00021 -0.00001 -0.00022 -0.00083 D116 3.14034 0.00000 -0.00007 0.00000 -0.00007 3.14027 D117 0.00056 0.00000 0.00014 0.00001 0.00015 0.00071 D118 3.14104 0.00000 0.00011 0.00001 0.00012 3.14117 D119 -3.14038 0.00000 0.00000 0.00000 -0.00001 -3.14039 D120 0.00010 0.00000 -0.00003 0.00000 -0.00003 0.00007 D121 3.13187 0.00000 -0.00013 0.00001 -0.00012 3.13175 D122 0.00068 0.00000 0.00001 0.00002 0.00003 0.00071 D123 -0.00864 0.00000 -0.00010 0.00001 -0.00009 -0.00873 D124 -3.13982 0.00000 0.00004 0.00002 0.00005 -3.13977 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004513 0.000006 NO RMS Displacement 0.000878 0.000004 NO Predicted change in Energy=-1.036341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.928207 6.677916 2 9 0 -2.006112 10.812826 2.835797 3 9 0 2.412737 9.468044 0.000600 4 8 0 1.072959 8.393289 4.472236 5 7 0 1.117160 11.170477 5.083970 6 7 0 2.152990 10.907319 5.912656 7 7 0 2.697916 12.553070 4.460873 8 7 0 -0.511520 7.358198 6.486439 9 7 0 3.790064 4.280808 11.977710 10 6 0 3.071710 11.760949 5.500535 11 6 0 1.462155 12.146974 4.227190 12 6 0 -0.104664 10.396337 5.145757 13 6 0 -0.064357 9.169125 4.194000 14 6 0 -1.365300 8.319918 4.372659 15 6 0 -1.374356 7.104796 3.433930 16 6 0 -1.499570 7.859682 5.800824 17 6 0 -2.209232 7.235803 8.040966 18 6 0 -0.891001 7.006997 7.765546 19 6 0 2.997946 4.743251 11.267769 20 6 0 0.109621 6.428538 8.681392 21 6 0 -0.108270 6.397969 10.064265 22 6 0 0.832989 5.842900 10.916219 23 6 0 2.017512 5.315317 10.389201 24 6 0 2.251102 5.348039 9.010058 25 6 0 1.300357 5.901922 8.167084 26 6 0 0.062947 9.652265 2.751882 27 6 0 1.188397 9.324818 1.997758 28 6 0 1.313880 9.798778 0.702124 29 6 0 0.353883 10.599543 0.106111 30 6 0 -0.774598 10.932324 0.847045 31 6 0 -0.898495 10.457792 2.141577 32 1 0 4.043400 11.818475 5.970373 33 1 0 0.791332 12.526711 3.470076 34 1 0 0.903451 7.945362 5.320744 35 1 0 -2.219701 8.957774 4.136416 36 1 0 -2.757737 7.022235 8.946209 37 1 0 -1.011319 6.825153 10.486069 38 1 0 0.658493 5.824715 11.985784 39 1 0 3.169632 4.939353 8.604728 40 1 0 1.474984 5.923507 7.097896 41 1 0 1.961421 8.704464 2.430804 42 1 0 0.486473 10.952847 -0.909189 43 1 0 -1.557691 11.555755 0.432537 44 1 0 -0.946295 11.045108 4.901579 45 1 0 -0.209464 10.061722 6.178142 46 1 0 -0.495503 6.482393 3.614987 47 1 0 -2.271246 6.503881 3.600332 48 1 0 -1.365575 7.427279 2.390380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904753 0.000000 3 F 8.728012 5.419687 0.000000 4 O 4.648899 4.244145 4.790160 0.000000 5 N 5.472230 3.864845 5.515202 2.844108 0.000000 6 N 5.995046 5.174371 6.090270 3.092188 1.352374 7 N 7.660916 5.272305 5.430723 4.465914 2.190571 8 N 2.553165 5.243611 7.420839 2.763875 4.376413 9 N 9.348769 12.642685 13.124618 8.979271 10.106216 10 C 7.270161 5.812405 5.995078 4.048894 2.083855 11 C 6.606911 3.967971 5.093559 3.781755 1.344113 12 C 4.096449 3.020742 5.802730 2.419220 1.447744 13 C 4.035578 2.883901 4.879544 1.404572 2.488662 14 C 2.848968 2.997862 5.891236 2.441394 3.846331 15 C 3.717664 3.808722 5.631587 2.954258 5.045795 16 C 1.733183 4.215333 7.178828 2.944111 4.280481 17 C 1.717968 6.319030 9.539024 4.984816 5.940570 18 C 2.539569 6.326946 8.790098 4.077357 5.343981 19 C 8.191492 11.531631 12.231731 7.950323 9.115151 20 C 3.986019 7.607187 9.481513 4.743971 6.036768 21 C 4.704241 8.680064 10.819343 6.053709 7.005844 22 C 6.078560 9.902216 11.609824 6.934478 7.904363 23 C 6.760528 10.171828 11.194838 6.736214 7.952296 24 C 6.292485 9.279508 9.908123 5.590474 7.113422 25 C 4.975462 7.966953 8.980316 4.462121 6.107113 26 C 5.265370 2.373804 3.622845 2.358975 2.975730 27 C 6.429414 3.622343 2.346948 2.646528 3.596698 28 C 7.599815 4.074702 1.344994 4.030779 4.595741 29 C 7.843812 3.614726 2.351660 4.944458 5.068297 30 C 6.924196 2.342229 3.608281 4.796058 4.646181 31 C 5.600318 1.354550 4.065420 3.685210 3.637096 32 H 8.071175 6.887198 6.619803 4.774918 3.125459 33 H 6.764365 3.341467 4.901191 4.262489 2.133117 34 H 4.125955 4.781514 5.735890 0.974339 3.240849 35 H 2.849037 2.275621 6.230958 3.357532 4.114433 36 H 2.453818 7.229846 10.617896 6.047352 6.865831 37 H 4.432301 8.684343 11.342579 6.555109 7.252237 38 H 6.777209 10.756562 12.648947 7.951274 8.742001 39 H 7.114931 9.724535 9.752587 5.779551 7.445488 40 H 4.914967 7.361315 7.988412 3.627057 5.631575 41 H 6.571568 4.511156 2.587012 2.248030 3.719313 42 H 8.877974 4.500834 2.596699 5.987907 6.030181 43 H 7.363667 2.555128 4.506595 5.765472 5.379507 44 H 4.130242 2.333372 6.147343 3.360635 2.075290 45 H 3.542456 3.868252 6.737241 2.708947 2.046089 46 H 4.208175 4.652067 5.516862 2.616576 5.170757 47 H 3.467126 4.384270 6.609390 3.938754 5.954797 48 H 4.613239 3.474279 4.914409 3.348693 5.237456 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474942 6.433513 0.000000 9 N 9.131020 11.230580 7.624172 0.000000 10 C 1.320066 1.359439 5.761577 9.920803 0.000000 11 C 2.203359 1.321600 5.650838 11.285667 2.088323 12 C 2.438491 3.602084 3.345632 9.962137 3.475254 13 C 3.300261 4.376351 2.955451 9.966862 4.273114 14 C 4.630831 5.868311 2.474250 10.036383 5.727116 15 C 5.748516 6.879077 3.182218 10.375082 6.761518 16 C 4.758339 6.437565 1.302996 8.884958 6.017198 17 C 6.085944 8.072824 2.305159 7.760251 7.403991 18 C 5.283142 7.386482 1.379660 6.861981 6.590403 19 C 8.208954 10.364223 6.481930 1.159879 9.083750 20 C 5.648073 7.875401 2.463311 5.387404 6.879421 21 C 6.533252 8.783959 3.726323 4.831216 7.726672 22 C 7.240606 9.496095 4.871014 3.508730 8.328554 23 C 7.164377 9.380463 5.079461 2.595285 8.158221 24 C 6.364677 8.532713 4.247525 3.509180 7.356328 25 C 5.555486 7.741249 2.868485 4.831927 6.676554 26 C 3.991733 4.275322 4.420370 11.307513 4.588497 27 C 4.331417 4.332112 5.187058 11.480859 4.663802 28 C 5.392829 4.861057 6.538105 12.795245 5.474015 29 C 6.086663 5.317397 7.208594 13.880512 6.151038 30 C 5.850795 5.267345 6.681793 13.746654 6.093905 31 C 4.871824 4.764819 5.351174 12.525463 5.361283 32 H 2.099330 2.151406 6.395913 9.642028 1.080850 33 H 3.231523 2.148822 6.124492 12.221585 3.147901 34 H 3.268776 5.019009 1.925033 8.128756 4.392309 35 H 5.106484 6.100359 3.316494 10.930561 6.141469 36 H 6.957842 8.970648 3.347959 7.718751 8.265019 37 H 6.898771 9.103320 4.065830 5.634888 8.117189 38 H 8.059111 10.298266 5.827803 3.491483 9.117069 39 H 6.625513 8.681171 4.887621 3.492223 7.495317 40 H 5.167482 7.238823 2.525553 5.645409 6.259140 41 H 4.124628 4.413090 4.937211 10.679704 4.471923 42 H 7.022600 6.024015 8.283285 14.882942 6.958523 43 H 6.649911 5.944099 7.440678 14.656546 6.867173 44 H 3.262948 3.968431 4.036598 10.874763 4.124990 45 H 2.523233 4.196270 2.737759 9.113187 3.756678 46 H 5.645685 6.911336 3.002087 9.651331 6.644054 47 H 6.656649 7.875646 3.486561 10.576483 7.732705 48 H 6.074324 6.860950 4.184720 11.331274 6.938535 11 12 13 14 15 11 C 0.000000 12 C 2.522581 0.000000 13 C 3.346479 1.553549 0.000000 14 C 4.760464 2.549196 1.563818 0.000000 15 C 5.839401 3.921315 2.560324 1.535518 0.000000 16 C 5.443253 2.968080 2.521182 1.506486 2.487512 17 C 7.221050 4.774979 4.810132 3.917142 4.683905 18 C 6.669083 4.355370 4.256064 3.668842 4.359598 19 C 10.331676 8.891716 8.888435 8.909153 9.277013 20 C 7.373586 5.318840 5.260967 4.931317 5.495032 21 C 8.341986 6.338666 6.491629 6.137458 6.787041 22 C 9.213050 7.410210 7.553623 7.333912 7.902494 23 C 9.216851 7.603559 7.587261 7.527937 7.942469 24 C 8.350076 6.779953 6.569358 6.589074 6.879197 25 C 7.385771 5.594843 5.321884 5.229731 5.568100 26 C 3.218367 2.512443 1.526216 2.538101 3.003436 27 C 3.606920 3.567920 2.533202 3.629235 3.682226 28 C 4.238171 4.702681 3.806467 4.778897 4.684753 29 C 4.539394 5.064542 4.351075 5.133781 5.125860 30 C 4.231290 4.383493 3.849080 4.427589 4.658503 31 C 3.574323 3.107900 2.562985 3.125082 3.624803 32 H 3.132000 4.461939 5.200791 6.636764 7.616062 33 H 1.080474 2.854681 3.539725 4.812777 5.838551 34 H 4.377391 2.655974 1.924526 2.487246 3.074903 35 H 4.871888 2.749839 2.166447 1.092095 2.154442 36 H 8.144911 5.732958 5.869151 4.953809 5.683818 37 H 8.579826 6.488013 6.780935 6.303444 7.067012 38 H 10.040548 8.262452 8.509964 8.263258 8.882865 39 H 8.603959 7.243216 6.914056 7.064293 7.216241 40 H 6.853660 5.129556 4.619114 4.608353 4.789450 41 H 3.914989 3.808163 2.725536 3.871144 3.833094 42 H 5.362862 6.109134 5.433932 6.185410 6.093674 43 H 4.885529 5.066554 4.698367 5.102177 5.371499 44 H 2.733046 1.090353 2.190387 2.807487 4.226499 45 H 3.308897 1.090307 2.180505 2.762174 4.198938 46 H 6.024507 4.220778 2.782026 2.169588 1.092040 47 H 6.795273 4.715256 3.510888 2.171456 1.092338 48 H 5.800470 4.242323 2.824933 2.173991 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734810 6.613605 5.702106 0.000000 20 C 3.596573 2.537498 1.474663 4.227525 0.000000 21 C 4.716911 3.034756 2.503535 3.719556 1.400267 22 C 5.972898 4.411617 3.775447 2.453539 2.420885 23 C 6.316397 5.202676 4.266708 1.435406 2.792119 24 C 5.538509 4.939369 3.764805 2.453733 2.421042 25 C 4.155912 3.756642 2.486860 3.720024 1.399890 26 C 3.866634 6.243116 5.748416 10.258313 6.749347 27 C 4.882120 7.240734 6.554660 10.497539 7.363637 28 C 6.137779 8.534621 7.908696 11.833313 8.745139 29 C 6.585733 8.991453 8.551203 12.879047 9.538993 30 C 5.874235 8.214313 7.955338 12.693628 9.079808 31 C 4.527864 6.848506 6.598263 11.451010 7.747281 32 H 6.813612 8.023942 7.121888 8.900235 7.202476 33 H 5.697524 7.608556 7.193646 11.236344 8.050481 34 H 2.452005 4.194268 3.174531 7.071601 3.771588 35 H 2.120058 4.267412 4.329152 9.789905 5.699085 36 H 3.489664 1.079785 2.208824 6.611452 2.940127 37 H 4.822879 2.753571 2.729247 4.584711 2.161173 38 H 6.859450 5.077066 4.648561 2.675472 3.403655 39 H 6.179939 5.875686 4.633370 2.675766 3.404001 40 H 3.778775 4.023052 2.686558 4.593502 2.150985 41 H 4.903994 7.143195 6.283087 9.739484 6.904988 42 H 7.650902 10.059250 9.629029 13.897658 10.610873 43 H 6.517885 8.773522 8.654981 13.585518 9.854536 44 H 3.355845 5.095249 4.950930 9.787687 6.059262 45 H 2.579869 3.931285 3.509372 8.029815 4.423584 46 H 2.771814 4.805599 4.202234 8.590336 5.102699 47 H 2.697377 4.500976 4.416697 9.468569 5.611717 48 H 3.440356 5.716427 5.412418 10.249506 6.538388 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407628 1.399710 0.000000 24 C 2.789326 2.426805 1.399168 0.000000 25 C 2.414454 2.789204 2.407535 1.386113 0.000000 26 C 8.005667 9.042158 8.997671 7.904375 6.702288 27 C 8.678497 9.580658 9.337015 8.131203 7.056155 28 C 10.061694 10.963939 10.697475 9.471495 8.420884 29 C 10.818116 11.820052 11.680439 10.509900 9.377779 30 C 10.293760 11.396264 11.419255 10.342818 9.121038 31 C 8.937315 10.064274 10.147485 9.121709 7.867505 32 H 7.961043 8.394976 8.119195 7.370112 6.881528 33 H 9.047324 10.006003 10.068864 9.184533 8.136880 34 H 5.091070 5.977847 5.817863 4.708852 3.526306 35 H 6.793388 8.061456 8.385630 7.534630 6.162411 36 H 2.942691 4.262052 5.272457 5.281617 4.281386 37 H 1.084390 2.133383 3.385677 3.873482 3.402043 38 H 2.146807 1.083858 2.157660 3.408602 3.873038 39 H 3.873300 3.408708 2.157099 1.083981 2.147618 40 H 3.395755 3.872757 3.390712 2.142402 1.083570 41 H 8.238523 9.025751 8.650177 7.391623 6.418423 42 H 11.896105 12.886889 12.719255 11.529061 10.418876 43 H 11.021513 12.176191 12.282520 11.252400 9.997873 44 H 6.996536 8.148909 8.469278 7.717483 6.493330 45 H 5.341842 6.429194 6.724642 6.024362 4.851740 46 H 6.461444 7.448612 7.318968 6.159333 4.927843 47 H 6.817045 7.974671 8.117566 7.145120 5.828715 48 H 7.844030 8.946165 8.937942 7.824559 6.542493 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405786 1.385298 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443038 2.785959 2.380687 1.390394 0.000000 31 C 1.394890 2.378957 2.720464 2.394089 1.384320 32 H 5.558341 5.490996 6.267687 7.034764 7.088502 33 H 3.051031 3.546477 3.921254 3.901487 3.445940 34 H 3.196720 3.609200 4.993520 5.876997 5.634871 35 H 2.758575 4.040261 4.998784 5.055897 4.099650 36 H 7.296781 8.315939 9.604800 10.031283 9.209674 37 H 8.304472 9.118031 10.486876 11.128941 10.480251 38 H 10.013479 10.596800 11.980971 12.806966 12.337460 39 H 8.131349 8.173717 9.460918 10.592105 10.566660 40 H 5.897908 6.136974 7.479945 8.485708 8.319976 41 H 2.146072 1.081635 2.145965 3.402896 3.867487 42 H 3.908239 3.404925 2.147745 1.083161 2.162194 43 H 3.410146 3.868849 3.377212 2.162176 1.083382 44 H 2.753140 3.993556 4.929214 4.988537 4.059735 45 H 3.461375 4.469077 5.690034 6.121778 5.431198 46 H 3.332402 3.678359 4.770434 5.475819 5.247979 47 H 4.010069 4.742896 5.666488 5.989602 5.425095 48 H 2.668693 3.205867 3.956475 4.270560 3.875110 31 32 33 34 35 31 C 0.000000 32 H 6.397927 0.000000 33 H 2.983430 4.162815 0.000000 34 H 4.434683 5.028151 4.942297 0.000000 35 H 2.824008 7.125549 4.716741 3.490228 0.000000 36 H 7.846200 8.838269 8.537165 5.234546 5.212475 37 H 9.101612 8.418727 9.218539 5.621548 6.806346 38 H 10.990815 9.141550 10.837512 6.998565 8.928192 39 H 9.422057 7.417925 9.465145 4.995620 8.072077 40 H 7.124482 6.528302 7.565102 2.751875 5.623863 41 H 3.367036 5.153663 4.130226 3.169746 4.522727 42 H 3.386797 7.792908 4.663470 6.930433 6.063154 43 H 2.135621 7.880918 3.960720 6.556426 4.572361 44 H 2.822205 5.161151 2.695124 3.633963 2.562031 45 H 4.114060 4.606105 3.796233 2.540215 3.070569 46 H 4.258772 7.390755 6.181482 2.647065 3.061414 47 H 4.432361 8.587012 6.758020 3.887980 2.512297 48 H 3.076374 7.833005 5.641117 3.742182 2.473982 36 37 38 39 40 36 H 0.000000 37 H 2.336661 0.000000 38 H 4.726912 2.457294 0.000000 39 H 6.291956 4.957423 4.303629 0.000000 40 H 4.747567 4.298184 4.956598 2.472030 0.000000 41 H 8.218933 8.789556 10.064205 7.331656 5.454548 42 H 11.095201 12.212008 13.878316 11.570482 9.507093 43 H 9.719852 11.124325 13.085633 11.528619 9.238308 44 H 5.985304 6.999913 8.945044 8.242234 6.075953 45 H 4.836773 5.447622 7.241152 6.598884 4.561594 46 H 5.816447 6.898936 8.475522 6.380572 4.040523 47 H 5.392936 7.007425 8.908447 7.556116 5.157909 48 H 6.714244 8.125776 9.936641 8.085543 5.700071 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950462 2.518399 0.000000 44 H 4.476400 5.985513 4.539482 0.000000 45 H 4.538439 7.176956 6.087842 1.771886 0.000000 46 H 3.518006 6.435635 6.082370 4.762027 4.411709 47 H 4.911807 6.908987 6.005458 4.906270 4.853276 48 H 3.563951 5.171738 4.573223 4.423868 4.756472 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318840 0.0729698 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4658797055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234230997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000224 0.000289 -0.000242 Rot= 1.000000 -0.000009 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2205 1116. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 7 cycles NFock= 7 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 -0.000000921 0.000002531 0.000000231 2 9 0.000001611 0.000002574 -0.000000050 3 9 -0.000000990 -0.000001766 -0.000001561 4 8 0.000001030 -0.000002448 0.000000572 5 7 0.000003555 0.000001610 -0.000000798 6 7 0.000003069 -0.000003932 -0.000002172 7 7 0.000003098 -0.000004166 -0.000000578 8 7 -0.000002261 0.000000397 0.000002761 9 7 0.000001750 -0.000003733 -0.000000984 10 6 0.000002057 0.000001599 0.000001044 11 6 0.000000687 0.000000849 0.000000860 12 6 -0.000004987 -0.000000694 0.000002073 13 6 -0.000000642 0.000003788 -0.000001665 14 6 -0.000002465 0.000001409 0.000000862 15 6 -0.000001353 0.000003810 -0.000000801 16 6 -0.000000914 -0.000000967 0.000004235 17 6 -0.000000035 0.000001286 0.000000996 18 6 0.000002424 0.000000968 -0.000004359 19 6 -0.000001733 -0.000002000 -0.000001995 20 6 0.000001428 -0.000001158 -0.000000531 21 6 0.000000176 -0.000001153 0.000002389 22 6 0.000000591 0.000000343 -0.000000923 23 6 -0.000000684 -0.000001352 -0.000002583 24 6 -0.000000928 -0.000002633 -0.000000597 25 6 -0.000001045 -0.000000496 -0.000000984 26 6 -0.000002643 -0.000002480 -0.000002304 27 6 -0.000000206 0.000001367 -0.000000016 28 6 -0.000002016 0.000001949 0.000002288 29 6 -0.000001056 -0.000000202 -0.000000862 30 6 -0.000000744 0.000000733 0.000002059 31 6 0.000000699 0.000002588 0.000002388 32 1 0.000002127 -0.000002149 -0.000001412 33 1 0.000002480 -0.000000602 -0.000000288 34 1 0.000000676 -0.000000863 0.000000247 35 1 -0.000000269 0.000001908 0.000001060 36 1 0.000000756 0.000002056 0.000000430 37 1 0.000001759 -0.000000414 0.000000119 38 1 0.000000564 -0.000001108 -0.000000401 39 1 -0.000000652 -0.000002434 -0.000001844 40 1 -0.000000557 -0.000000825 0.000000176 41 1 -0.000000770 -0.000000476 -0.000000350 42 1 -0.000001256 0.000001223 0.000000544 43 1 0.000000108 0.000001857 0.000000687 44 1 0.000001719 0.000001041 0.000000144 45 1 0.000002050 0.000000172 0.000000079 46 1 -0.000001045 -0.000000393 0.000000481 47 1 -0.000002282 0.000001829 0.000001132 48 1 -0.000001960 0.000000556 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003855 RMS 0.000000794 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 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= -1.03D-07 DEPred=-1.04D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.03D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00186 0.00254 0.00290 0.00358 0.00511 Eigenvalues --- 0.00752 0.00840 0.00869 0.01239 0.01381 Eigenvalues --- 0.01424 0.01623 0.01670 0.01820 0.01963 Eigenvalues --- 0.01982 0.02012 0.02075 0.02116 0.02127 Eigenvalues --- 0.02147 0.02172 0.02208 0.02262 0.02315 Eigenvalues --- 0.02345 0.02454 0.02490 0.02562 0.02792 Eigenvalues --- 0.03066 0.03460 0.03562 0.04038 0.04412 Eigenvalues --- 0.04637 0.04739 0.04989 0.05219 0.05428 Eigenvalues --- 0.05496 0.05589 0.06012 0.06553 0.07010 Eigenvalues --- 0.07734 0.07892 0.08227 0.08647 0.10744 Eigenvalues --- 0.11156 0.11571 0.12329 0.12972 0.14071 Eigenvalues --- 0.14257 0.14561 0.14623 0.15091 0.15378 Eigenvalues --- 0.15465 0.15702 0.15851 0.16530 0.17338 Eigenvalues --- 0.17349 0.18201 0.18266 0.18590 0.19811 Eigenvalues --- 0.20098 0.20486 0.20697 0.21549 0.21843 Eigenvalues --- 0.22297 0.22409 0.22865 0.22934 0.23327 Eigenvalues --- 0.24002 0.24281 0.24448 0.24731 0.25784 Eigenvalues --- 0.27415 0.27991 0.29048 0.29878 0.30124 Eigenvalues --- 0.31028 0.31751 0.32285 0.32771 0.33577 Eigenvalues --- 0.34077 0.34436 0.34499 0.34721 0.34890 Eigenvalues --- 0.35052 0.35251 0.35338 0.35472 0.35594 Eigenvalues --- 0.35666 0.35707 0.35966 0.36182 0.36353 Eigenvalues --- 0.36749 0.37021 0.38521 0.39453 0.40019 Eigenvalues --- 0.40780 0.41669 0.42477 0.42561 0.43722 Eigenvalues --- 0.44373 0.44764 0.45849 0.46382 0.47191 Eigenvalues --- 0.47954 0.48174 0.49171 0.49998 0.50364 Eigenvalues --- 0.50588 0.51682 0.53008 0.55880 0.58554 Eigenvalues --- 0.59700 0.63247 1.26613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-3.59790160D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03569 0.00465 0.78684 0.02334 0.14948 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73584 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86040 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86047 0.00000 -0.00001 0.00000 -0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89701 0.00000 0.00001 0.00000 0.00001 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92756 0.00000 0.00001 0.00000 0.00001 1.92757 A27 1.94420 0.00000 -0.00001 0.00000 -0.00001 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90216 0.00000 0.00001 0.00000 0.00001 1.90217 A32 1.88997 0.00000 0.00001 0.00000 0.00001 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92522 0.00000 -0.00001 0.00000 -0.00001 1.92521 A35 1.92878 0.00000 0.00001 0.00000 0.00001 1.92880 A36 1.89863 0.00000 -0.00001 0.00000 -0.00001 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00000 2.14655 A41 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-0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.836044D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992857 7.928272 6.677965 2 9 0 -2.006138 10.812814 2.835741 3 9 0 2.412792 9.468071 0.000653 4 8 0 1.072936 8.393318 4.472255 5 7 0 1.117129 11.170497 5.083944 6 7 0 2.152927 10.907356 5.912676 7 7 0 2.697925 12.553045 4.460853 8 7 0 -0.511530 7.358193 6.486442 9 7 0 3.790085 4.280743 11.977668 10 6 0 3.071668 11.760972 5.500569 11 6 0 1.462168 12.146955 4.227138 12 6 0 -0.104713 10.396372 5.145726 13 6 0 -0.064389 9.169140 4.193997 14 6 0 -1.365324 8.319919 4.372670 15 6 0 -1.374353 7.104783 3.433957 16 6 0 -1.499582 7.859694 5.800843 17 6 0 -2.209206 7.235863 8.041005 18 6 0 -0.890986 7.007014 7.765557 19 6 0 2.997954 4.743192 11.267745 20 6 0 0.109635 6.428532 8.681394 21 6 0 -0.108251 6.397949 10.064269 22 6 0 0.833008 5.842871 10.916214 23 6 0 2.017519 5.315272 10.389186 24 6 0 2.251101 5.347997 9.010043 25 6 0 1.300363 5.901908 8.167078 26 6 0 0.062924 9.652255 2.751872 27 6 0 1.188409 9.324841 1.997784 28 6 0 1.313914 9.798798 0.702153 29 6 0 0.353913 10.599534 0.106107 30 6 0 -0.774589 10.932302 0.847016 31 6 0 -0.898507 10.457779 2.141548 32 1 0 4.043339 11.818511 5.970442 33 1 0 0.791391 12.526655 3.469966 34 1 0 0.903433 7.945391 5.320765 35 1 0 -2.219733 8.957760 4.136418 36 1 0 -2.757698 7.022329 8.946263 37 1 0 -1.011295 6.825133 10.486082 38 1 0 0.658514 5.824680 11.985779 39 1 0 3.169623 4.939300 8.604704 40 1 0 1.474994 5.923507 7.097892 41 1 0 1.961439 8.704513 2.430856 42 1 0 0.486519 10.952838 -0.909190 43 1 0 -1.557678 11.555720 0.432483 44 1 0 -0.946329 11.045148 4.901511 45 1 0 -0.209529 10.061783 6.178117 46 1 0 -0.495502 6.482384 3.615048 47 1 0 -2.271244 6.503866 3.600357 48 1 0 -1.365554 7.427237 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904782 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648881 4.244153 4.790149 0.000000 5 N 5.472194 3.864861 5.515146 2.844088 0.000000 6 N 5.994973 5.174388 6.090245 3.092181 1.352375 7 N 7.660881 5.272343 5.430630 4.465876 2.190570 8 N 2.553166 5.243652 7.420829 2.763868 4.376436 9 N 9.348777 12.642744 13.124565 8.979276 10.106277 10 C 7.270097 5.812437 5.995046 4.048883 2.083857 11 C 6.606897 3.968005 5.093454 3.781716 1.344112 12 C 4.096419 3.020740 5.802702 2.419225 1.447752 13 C 4.035564 2.883906 4.879540 1.404576 2.488658 14 C 2.848971 2.997886 5.891259 2.441396 3.846333 15 C 3.717697 3.808740 5.631622 2.954253 5.045787 16 C 1.733180 4.215370 7.178840 2.944104 4.280483 17 C 1.717969 6.319065 9.539018 4.984790 5.940543 18 C 2.539573 6.326987 8.790078 4.077335 5.343984 19 C 8.191498 11.531693 12.231691 7.950333 9.115215 20 C 3.986025 7.607238 9.481486 4.743962 6.036797 21 C 4.704242 8.680128 10.819319 6.053703 7.005884 22 C 6.078560 9.902279 11.609792 6.934476 7.904410 23 C 6.760533 10.171889 11.194802 6.736221 7.952356 24 C 6.292496 9.279564 9.908090 5.590489 7.113484 25 C 4.975474 7.967000 8.980284 4.462125 6.107153 26 C 5.265370 2.373805 3.622844 2.358975 2.975730 27 C 6.429423 3.622342 2.346947 2.646522 3.596652 28 C 7.599833 4.074698 1.344996 4.030771 4.595691 29 C 7.843840 3.614723 2.351661 4.944455 5.068269 30 C 6.924224 2.342225 3.608281 4.796056 4.646169 31 C 5.600338 1.354548 4.065421 3.685211 3.637093 32 H 8.071096 6.887231 6.619790 4.774914 3.125461 33 H 6.764386 3.341506 4.901021 4.262432 2.133119 34 H 4.125937 4.781533 5.735879 0.974340 3.240842 35 H 2.849040 2.275655 6.230991 3.357536 4.114444 36 H 2.453815 7.229875 10.617888 6.047322 6.865791 37 H 4.432297 8.684413 11.342561 6.555100 7.252274 38 H 6.777205 10.756629 12.648915 7.951270 8.742049 39 H 7.114945 9.724588 9.752551 5.779574 7.445556 40 H 4.914989 7.361354 7.988378 3.627062 5.631603 41 H 6.571569 4.511156 2.587011 2.248019 3.719249 42 H 8.878005 4.500828 2.596705 5.987904 6.030149 43 H 7.363706 2.555127 4.506593 5.765473 5.379505 44 H 4.130252 2.333363 6.147298 3.360640 2.075296 45 H 3.542404 3.868247 6.737219 2.708959 2.046090 46 H 4.208187 4.652092 5.516914 2.616576 5.170748 47 H 3.467179 4.384285 6.609430 3.938753 5.954792 48 H 4.613282 3.474307 4.914446 3.348682 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474941 6.433514 0.000000 9 N 9.131068 11.230596 7.624182 0.000000 10 C 1.320067 1.359437 5.761572 9.920825 0.000000 11 C 2.203360 1.321601 5.650857 11.285708 2.088324 12 C 2.438495 3.602092 3.345677 9.962219 3.475261 13 C 3.300264 4.376346 2.955465 9.966892 4.273122 14 C 4.630825 5.868315 2.474251 10.036393 5.727119 15 C 5.748506 6.879064 3.182192 10.375049 6.761515 16 C 4.758316 6.437560 1.302996 8.884967 6.017180 17 C 6.085873 8.072784 2.305154 7.760255 7.403922 18 C 5.283109 7.386461 1.379655 6.861987 6.590365 19 C 8.209004 10.364246 6.481941 1.159880 9.083776 20 C 5.648070 7.875396 2.463316 5.387406 6.879404 21 C 6.533253 8.783968 3.726331 4.831220 7.726659 22 C 7.240621 9.496106 4.871022 3.508737 8.328550 23 C 7.164418 9.380482 5.079471 2.595287 8.158239 24 C 6.364730 8.532731 4.247538 3.509174 7.356357 25 C 5.555511 7.741247 2.868493 4.831925 6.676558 26 C 3.991751 4.275328 4.420377 11.307528 4.588525 27 C 4.331401 4.332049 5.187056 11.480842 4.663786 28 C 5.392810 4.860987 6.538104 12.795218 5.473995 29 C 6.086662 5.317369 7.208603 13.880503 6.151044 30 C 5.850802 5.267350 6.681810 13.746669 6.093926 31 C 4.871835 4.764834 5.351195 12.525491 5.361307 32 H 2.099333 2.151403 6.395899 9.642036 1.080850 33 H 3.231524 2.148820 6.124519 12.221630 3.147901 34 H 3.268766 5.018976 1.925026 8.128762 4.392292 35 H 5.106483 6.100384 3.316502 10.930581 6.141484 36 H 6.957752 8.970593 3.347953 7.718755 8.264929 37 H 6.898759 9.103333 4.065837 5.634891 8.117169 38 H 8.059122 10.298282 5.827810 3.491496 9.117063 39 H 6.625585 8.681193 4.887634 3.492214 7.495363 40 H 5.167502 7.238805 2.525564 5.645400 6.259138 41 H 4.124592 4.412992 4.937199 10.679668 4.471877 42 H 7.022596 6.023981 8.283294 14.882928 6.958526 43 H 6.649924 5.944122 7.440705 14.656574 6.867202 44 H 3.262948 3.968441 4.036669 10.874870 4.124993 45 H 2.523223 4.196269 2.737822 9.113293 3.756670 46 H 5.645675 6.911316 3.002034 9.651264 6.644048 47 H 6.656638 7.875637 3.486539 10.576452 7.732702 48 H 6.074321 6.860944 4.184698 11.331230 6.938541 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346469 1.553549 0.000000 14 C 4.760472 2.549198 1.563820 0.000000 15 C 5.839391 3.921313 2.560320 1.535518 0.000000 16 C 5.443264 2.968093 2.521187 1.506490 2.487513 17 C 7.221038 4.774971 4.810122 3.917141 4.683914 18 C 6.669088 4.355397 4.256065 3.668842 4.359582 19 C 10.331722 8.891800 8.888468 8.909166 9.276984 20 C 7.373608 5.318895 5.260983 4.931323 5.495009 21 C 8.342025 6.338727 6.491650 6.137467 6.787022 22 C 9.213092 7.410279 7.553648 7.333922 7.902471 23 C 9.216895 7.603639 7.587293 7.527948 7.942441 24 C 8.350115 6.780037 6.569393 6.589088 6.879168 25 C 7.385792 5.594910 5.321910 5.229741 5.568074 26 C 3.218357 2.512440 1.526216 2.538109 3.003434 27 C 3.606839 3.567896 2.533199 3.629256 3.682255 28 C 4.238082 4.702653 3.806463 4.778921 4.684789 29 C 4.539343 5.064521 4.351074 5.133807 5.125892 30 C 4.231275 4.383476 3.849079 4.427612 4.658528 31 C 3.574323 3.107888 2.562985 3.125103 3.624821 32 H 3.132000 4.461947 5.200803 6.636765 7.616060 33 H 1.080474 2.854694 3.539701 4.812787 5.838530 34 H 4.377367 2.655994 1.924538 2.487250 3.074895 35 H 4.871918 2.749839 2.166450 1.092095 2.154447 36 H 8.144888 5.732937 5.869135 4.953807 5.683833 37 H 8.579871 6.488069 6.780954 6.303454 7.067000 38 H 10.040595 8.262519 8.509987 8.263267 8.882842 39 H 8.603998 7.243304 6.914096 7.064308 7.216209 40 H 6.853663 5.129615 4.619138 4.608365 4.789427 41 H 3.914883 3.808135 2.725531 3.871163 3.833126 42 H 5.362805 6.109110 5.433930 6.185437 6.093710 43 H 4.885533 5.066543 4.698368 5.102204 5.371526 44 H 2.733060 1.090353 2.190389 2.807509 4.226511 45 H 3.308902 1.090307 2.180507 2.762172 4.198938 46 H 6.024491 4.220781 2.782032 2.169589 1.092042 47 H 6.795268 4.715255 3.510884 2.171453 1.092338 48 H 5.800462 4.242324 2.824929 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734820 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034750 2.503540 3.719555 1.400270 22 C 5.972903 4.411612 3.775451 2.453540 2.420887 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538521 4.939374 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720024 1.399888 26 C 3.866643 6.243112 5.748416 10.258333 6.749355 27 C 4.882132 7.240727 6.554648 10.497530 7.363626 28 C 6.137795 8.534621 7.908686 11.833296 8.745128 29 C 6.585756 8.991466 8.551207 12.879047 9.538997 30 C 5.874261 8.214333 7.955353 12.693650 9.079828 31 C 4.527889 6.848523 6.598281 11.451043 7.747306 32 H 6.813587 8.023853 7.121833 8.900247 7.202441 33 H 5.697550 7.608578 7.193673 11.236395 8.050520 34 H 2.451999 4.194241 3.174508 7.071610 3.771578 35 H 2.120065 4.267416 4.329160 9.789927 5.699101 36 H 3.489656 1.079783 2.208826 6.611450 2.940127 37 H 4.822883 2.753560 2.729251 4.584708 2.161174 38 H 6.859453 5.077057 4.648564 2.675476 3.403656 39 H 6.179953 5.875693 4.633375 2.675765 3.404001 40 H 3.778791 4.023068 2.686564 4.593498 2.150985 41 H 4.903998 7.143177 6.283062 9.739457 6.904961 42 H 7.650927 10.059266 9.629034 13.897653 10.610876 43 H 6.517920 8.773554 8.655009 13.585552 9.854568 44 H 3.355891 5.095285 4.950995 9.787796 6.059349 45 H 2.579877 3.931269 3.509410 8.029923 4.423660 46 H 2.771798 4.805581 4.202187 8.590274 5.102642 47 H 2.697382 4.501002 4.416691 9.468541 5.611701 48 H 3.440365 5.716443 5.412405 10.249467 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005683 9.042175 8.997690 7.904395 6.702299 27 C 8.678491 9.580648 9.337007 8.131198 7.056145 28 C 10.061687 10.963926 10.697461 9.471483 8.420869 29 C 10.818128 11.820059 11.680442 10.509902 9.377777 30 C 10.293790 11.396290 11.419278 10.342837 9.121052 31 C 8.937350 10.064308 10.147518 9.121739 7.867528 32 H 7.961006 8.394949 8.119198 7.370132 6.881521 33 H 9.047388 10.006064 10.068915 9.184571 8.136903 34 H 5.091062 5.977843 5.817870 4.708868 3.526312 35 H 6.793409 8.061476 8.385651 7.534651 6.162428 36 H 2.942678 4.262041 5.272454 5.281621 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083569 41 H 8.238498 9.025722 8.650151 7.391603 6.418400 42 H 11.896116 12.886893 12.719254 11.529058 10.418871 43 H 11.021558 12.176233 12.282555 11.252429 9.997897 44 H 6.996635 8.149011 8.469384 7.717586 6.493418 45 H 5.341920 6.429282 6.724746 6.024473 4.851834 46 H 6.461389 7.448553 7.318905 6.159272 4.927784 47 H 6.817031 7.974651 8.117539 7.145092 5.828693 48 H 7.844012 8.946140 8.937907 7.824520 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558377 5.490995 6.267685 7.034784 7.088532 33 H 3.050984 3.546344 3.921100 3.901375 3.445884 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758589 4.040288 4.998818 5.055935 4.099686 36 H 7.296773 8.315929 9.604798 10.031294 9.209691 37 H 8.304491 9.118028 10.486875 11.128961 10.480289 38 H 10.013496 10.596790 11.980960 12.806976 12.337489 39 H 8.131369 8.173712 9.460904 10.592102 10.566675 40 H 5.897914 6.136962 7.479927 8.485700 8.319982 41 H 2.146071 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753125 3.993519 4.929168 4.988497 4.059700 45 H 3.461373 4.469060 5.690011 6.121760 5.431182 46 H 3.332415 3.678404 4.770486 5.475865 5.248015 47 H 4.010065 4.742925 5.666526 5.989635 5.425119 48 H 2.668692 3.205896 3.956516 4.270600 3.875146 31 32 33 34 35 31 C 0.000000 32 H 6.397957 0.000000 33 H 2.983403 4.162813 0.000000 34 H 4.434693 5.028135 4.942265 0.000000 35 H 2.824040 7.125560 4.716782 3.490234 0.000000 36 H 7.846213 8.838154 8.537181 5.234516 5.212476 37 H 9.101653 8.418679 9.218618 5.621535 6.806369 38 H 10.990851 9.141518 10.837583 6.998559 8.928212 39 H 9.422085 7.417969 9.465172 4.995644 8.072098 40 H 7.124498 6.528293 7.565099 2.751886 5.623880 41 H 3.367036 5.153636 4.130077 3.169734 4.522750 42 H 3.386796 7.792926 4.663353 6.930433 6.063192 43 H 2.135623 7.880954 3.960700 6.556435 4.572401 44 H 2.822178 5.161152 2.695154 3.633990 2.562053 45 H 4.114049 4.606095 3.796251 2.540246 3.070557 46 H 4.258800 7.390751 6.181452 2.647051 3.061419 47 H 4.432376 8.587008 6.758012 3.887978 2.512292 48 H 3.076401 7.833014 5.641094 3.742169 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336633 0.000000 38 H 4.726894 2.457287 0.000000 39 H 6.291964 4.957421 4.303631 0.000000 40 H 4.747586 4.298185 4.956597 2.472027 0.000000 41 H 8.218912 8.789532 10.064175 7.331639 5.454525 42 H 11.095215 12.212028 13.878323 11.570475 9.507083 43 H 9.719883 11.124381 13.085679 11.528642 9.238322 44 H 5.985328 7.000013 8.945148 8.242335 6.076027 45 H 4.836742 5.447686 7.241234 6.599002 4.561680 46 H 5.816436 6.898886 8.475463 6.380511 4.040470 47 H 5.392973 7.007417 8.908428 7.556083 5.157894 48 H 6.714266 8.125769 9.936618 8.085496 5.700036 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476363 5.985468 4.539454 0.000000 45 H 4.538419 7.176935 6.087830 1.771893 0.000000 46 H 3.518056 6.435686 6.082407 4.762043 4.411712 47 H 4.911841 6.909025 6.005484 4.906287 4.853276 48 H 3.563979 5.171782 4.573261 4.423881 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318842 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652369191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227802519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000047 0.000019 -0.000016 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3661 3511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000000024 0.000001964 0.000001259 2 9 0.000000467 0.000001810 0.000001222 3 9 -0.000001485 -0.000000630 -0.000000779 4 8 -0.000000389 -0.000000447 -0.000000238 5 7 0.000001465 -0.000000525 0.000000019 6 7 0.000001902 -0.000001268 -0.000000328 7 7 0.000002140 -0.000001400 -0.000000327 8 7 -0.000000424 0.000000464 0.000000368 9 7 -0.000000296 -0.000002952 -0.000002092 10 6 0.000002035 -0.000001683 -0.000000706 11 6 0.000001882 -0.000000492 0.000000059 12 6 0.000001107 0.000000351 0.000000412 13 6 -0.000000172 0.000000469 0.000000220 14 6 -0.000000551 0.000001161 0.000000570 15 6 -0.000001661 0.000001349 0.000000593 16 6 -0.000000133 0.000001080 0.000000793 17 6 0.000000238 0.000001226 0.000000822 18 6 0.000000018 0.000000509 0.000000080 19 6 0.000000152 -0.000002603 -0.000001544 20 6 -0.000000126 -0.000000241 -0.000000168 21 6 0.000000469 -0.000000364 -0.000000118 22 6 0.000000536 -0.000001078 -0.000000580 23 6 -0.000000050 -0.000001748 -0.000001075 24 6 -0.000000608 -0.000001651 -0.000001186 25 6 -0.000000396 -0.000001013 -0.000000733 26 6 -0.000000303 0.000000667 0.000000269 27 6 -0.000000908 -0.000000143 -0.000000093 28 6 -0.000001153 0.000000005 -0.000000229 29 6 -0.000000799 0.000000758 0.000000185 30 6 -0.000000422 0.000001357 0.000000959 31 6 -0.000000171 0.000001268 0.000000649 32 1 0.000002304 -0.000002480 -0.000001073 33 1 0.000001662 -0.000000007 0.000000298 34 1 -0.000000428 -0.000000350 -0.000000323 35 1 -0.000000276 0.000001779 0.000001075 36 1 0.000000443 0.000001490 0.000001082 37 1 0.000000942 0.000000196 0.000000335 38 1 0.000000905 -0.000001062 -0.000000485 39 1 -0.000001055 -0.000002244 -0.000001631 40 1 -0.000001031 -0.000001009 -0.000000807 41 1 -0.000001140 -0.000000618 -0.000000699 42 1 -0.000001019 0.000000771 0.000000225 43 1 -0.000000102 0.000001884 0.000001178 44 1 0.000001296 0.000000900 0.000000790 45 1 0.000001282 0.000000276 0.000000408 46 1 -0.000002111 0.000000819 0.000000025 47 1 -0.000002047 0.000001922 0.000000789 48 1 -0.000001966 0.000001535 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002952 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 0.000000280 RMS 0.000000047 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 112 113 114 115 116 117 118 119 120 121 122 123 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= -6.76D-10 DEPred=-5.84D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00064 0.00196 0.00256 0.00422 Eigenvalues --- 0.00538 0.00709 0.00746 0.00855 0.01151 Eigenvalues --- 0.01330 0.01359 0.01468 0.01712 0.01781 Eigenvalues --- 0.01943 0.01985 0.02008 0.02068 0.02086 Eigenvalues --- 0.02116 0.02128 0.02161 0.02232 0.02258 Eigenvalues --- 0.02353 0.02373 0.02416 0.02643 0.02707 Eigenvalues --- 0.02855 0.03103 0.03569 0.03755 0.03935 Eigenvalues --- 0.04253 0.04526 0.04723 0.05006 0.05284 Eigenvalues --- 0.05375 0.05460 0.05565 0.06283 0.06637 Eigenvalues --- 0.07236 0.07316 0.07895 0.08645 0.09251 Eigenvalues --- 0.10459 0.11382 0.11920 0.12753 0.13889 Eigenvalues --- 0.14037 0.14480 0.14608 0.14811 0.14974 Eigenvalues --- 0.15372 0.15439 0.15742 0.16061 0.16196 Eigenvalues --- 0.16813 0.17500 0.18172 0.18393 0.19002 Eigenvalues --- 0.19633 0.20379 0.20491 0.21332 0.21757 Eigenvalues --- 0.21967 0.22493 0.22707 0.22906 0.23234 Eigenvalues --- 0.23504 0.23816 0.24347 0.24764 0.25417 Eigenvalues --- 0.26352 0.27581 0.29085 0.29275 0.29543 Eigenvalues --- 0.30161 0.31521 0.31937 0.32782 0.32938 Eigenvalues --- 0.33698 0.33810 0.34256 0.34425 0.34595 Eigenvalues --- 0.34793 0.35162 0.35323 0.35487 0.35573 Eigenvalues --- 0.35619 0.35668 0.35727 0.36006 0.36060 Eigenvalues --- 0.36589 0.36855 0.37887 0.38616 0.39125 Eigenvalues --- 0.40302 0.41090 0.42140 0.43119 0.43854 Eigenvalues --- 0.44176 0.45282 0.46158 0.46816 0.47532 Eigenvalues --- 0.47879 0.48125 0.48884 0.49322 0.50331 Eigenvalues --- 0.51197 0.52237 0.53365 0.56451 0.58835 Eigenvalues --- 0.61809 0.63366 1.28661 Eigenvalue 1 is 5.00D-05 Eigenvector: D65 D63 D36 D66 D33 1 0.25148 0.22839 -0.19373 0.18995 -0.18778 D67 D89 D94 D64 D59 1 0.18151 -0.17674 0.17160 0.16687 -0.16137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-1.61184144D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67549 0.02801 0.00144 0.28169 0.01337 Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.721671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.928223 6.677959 2 9 0 -2.006134 10.812804 2.835738 3 9 0 2.412815 9.468087 0.000672 4 8 0 1.072911 8.393275 4.472247 5 7 0 1.117148 11.170464 5.083936 6 7 0 2.152963 10.907280 5.912635 7 7 0 2.697943 12.553029 4.460874 8 7 0 -0.511547 7.358195 6.486445 9 7 0 3.790139 4.280878 11.977685 10 6 0 3.071702 11.760904 5.500543 11 6 0 1.462178 12.146958 4.227168 12 6 0 -0.104703 10.396352 5.145719 13 6 0 -0.064398 9.169119 4.193992 14 6 0 -1.365348 8.319924 4.372674 15 6 0 -1.374418 7.104799 3.433945 16 6 0 -1.499603 7.859686 5.800845 17 6 0 -2.209229 7.235805 8.040991 18 6 0 -0.891003 7.006990 7.765551 19 6 0 2.997990 4.743278 11.267750 20 6 0 0.109628 6.428528 8.681389 21 6 0 -0.108269 6.397927 10.064260 22 6 0 0.833002 5.842874 10.916208 23 6 0 2.017535 5.315319 10.389187 24 6 0 2.251125 5.348058 9.010046 25 6 0 1.300376 5.901944 8.167077 26 6 0 0.062923 9.652239 2.751872 27 6 0 1.188413 9.324831 1.997790 28 6 0 1.313934 9.798809 0.702168 29 6 0 0.353943 10.599561 0.106125 30 6 0 -0.774565 10.932320 0.847028 31 6 0 -0.898496 10.457779 2.141553 32 1 0 4.043385 11.818418 5.970397 33 1 0 0.791391 12.526702 3.470026 34 1 0 0.903414 7.945362 5.320765 35 1 0 -2.219749 8.957784 4.136444 36 1 0 -2.757723 7.022245 8.946242 37 1 0 -1.011329 6.825078 10.486070 38 1 0 0.658500 5.824672 11.985773 39 1 0 3.169661 4.939388 8.604712 40 1 0 1.475015 5.923555 7.097893 41 1 0 1.961435 8.704494 2.430862 42 1 0 0.486563 10.952885 -0.909164 43 1 0 -1.557650 11.555746 0.432498 44 1 0 -0.946314 11.045138 4.901506 45 1 0 -0.209518 10.061763 6.178110 46 1 0 -0.495558 6.482400 3.614995 47 1 0 -2.271301 6.503876 3.600370 48 1 0 -1.365656 7.427261 2.390388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904809 0.000000 3 F 8.728054 5.419684 0.000000 4 O 4.648886 4.244149 4.790151 0.000000 5 N 5.472240 3.864868 5.515108 2.844100 0.000000 6 N 5.995019 5.174389 6.090164 3.092159 1.352375 7 N 7.660928 5.272361 5.430614 4.465917 2.190572 8 N 2.553165 5.243642 7.420835 2.763854 4.376423 9 N 9.348777 12.642706 13.124518 8.979238 10.106188 10 C 7.270142 5.812443 5.994974 4.048887 2.083857 11 C 6.606942 3.968026 5.093460 3.781763 1.344112 12 C 4.096464 3.020742 5.802678 2.419227 1.447752 13 C 4.035585 2.883903 4.879539 1.404576 2.488661 14 C 2.848973 2.997871 5.891281 2.441394 3.846331 15 C 3.717673 3.808703 5.631662 2.954261 5.045791 16 C 1.733182 4.215370 7.178856 2.944099 4.280490 17 C 1.717969 6.319085 9.539031 4.984789 5.940582 18 C 2.539574 6.326990 8.790083 4.077327 5.343992 19 C 8.191499 11.531662 12.231651 7.950300 9.115144 20 C 3.986026 7.607231 9.481478 4.743946 6.036781 21 C 4.704238 8.680125 10.819314 6.053694 7.005882 22 C 6.078557 9.902268 11.609776 6.934460 7.904388 23 C 6.760532 10.171866 11.194774 6.736194 7.952302 24 C 6.292498 9.279536 9.908057 5.590452 7.113414 25 C 4.975477 7.966978 8.980260 4.462090 6.107098 26 C 5.265392 2.373803 3.622845 2.358974 2.975722 27 C 6.429444 3.622340 2.346947 2.646522 3.596629 28 C 7.599859 4.074697 1.344996 4.030771 4.595656 29 C 7.843870 3.614722 2.351661 4.944455 5.068236 30 C 6.924254 2.342223 3.608281 4.796053 4.646146 31 C 5.600365 1.354547 4.065420 3.685208 3.637081 32 H 8.071143 6.887236 6.619699 4.774911 3.125462 33 H 6.764436 3.341543 4.901077 4.262502 2.133121 34 H 4.125945 4.781532 5.735884 0.974339 3.240841 35 H 2.849041 2.275647 6.231025 3.357535 4.114435 36 H 2.453815 7.229903 10.617901 6.047323 6.865840 37 H 4.432291 8.684422 11.342567 6.555102 7.252300 38 H 6.777200 10.756620 12.648902 7.951260 8.742037 39 H 7.114949 9.724553 9.752509 5.779529 7.445467 40 H 4.914994 7.361326 7.988349 3.627012 5.631531 41 H 6.571584 4.511153 2.587014 2.248018 3.719225 42 H 8.878039 4.500827 2.596704 5.987904 6.030110 43 H 7.363736 2.555125 4.506593 5.765470 5.379486 44 H 4.130302 2.333366 6.147277 3.360642 2.075299 45 H 3.542453 3.868248 6.737197 2.708957 2.046088 46 H 4.208182 4.652041 5.516909 2.616565 5.170740 47 H 3.467132 4.384272 6.609487 3.938750 5.954796 48 H 4.613253 3.474255 4.914525 3.348721 5.237470 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474916 6.433511 0.000000 9 N 9.130957 11.230485 7.624178 0.000000 10 C 1.320067 1.359437 5.761555 9.920700 0.000000 11 C 2.203357 1.321601 5.650856 11.285615 2.088322 12 C 2.438495 3.602095 3.345664 9.962157 3.475263 13 C 3.300246 4.376369 2.955457 9.966856 4.273119 14 C 4.630810 5.868330 2.474253 10.036390 5.727115 15 C 5.748493 6.879092 3.182219 10.375098 6.761517 16 C 4.758315 6.437576 1.302995 8.884963 6.017185 17 C 6.085914 8.072822 2.305151 7.760255 7.403961 18 C 5.283113 7.386472 1.379654 6.861985 6.590371 19 C 8.208913 10.364159 6.481938 1.159879 9.083677 20 C 5.648047 7.875381 2.463314 5.387405 6.879382 21 C 6.533255 8.783965 3.726326 4.831218 7.726658 22 C 7.240597 9.496079 4.871017 3.508735 8.328522 23 C 7.164348 9.380421 5.079467 2.595287 8.158166 24 C 6.364632 8.532656 4.247536 3.509176 7.356259 25 C 5.555430 7.741193 2.868494 4.831925 6.676482 26 C 3.991718 4.275348 4.420372 11.307488 4.588509 27 C 4.331341 4.332059 5.187056 11.480799 4.663744 28 C 5.392740 4.860976 6.538106 12.795172 5.473935 29 C 6.086601 5.317350 7.208607 13.880458 6.150990 30 C 5.850762 5.267342 6.681809 13.746625 6.093892 31 C 4.871807 4.764840 5.351190 12.525449 5.361289 32 H 2.099334 2.151400 6.395881 9.641895 1.080850 33 H 3.231524 2.148817 6.124533 12.221553 3.147899 34 H 3.268736 5.018997 1.925017 8.128727 4.392283 35 H 5.106466 6.100388 3.316496 10.930565 6.141474 36 H 6.957809 8.970640 3.347951 7.718758 8.264982 37 H 6.898799 9.103357 4.065833 5.634888 8.117204 38 H 8.059115 10.298263 5.827805 3.491493 9.117050 39 H 6.625458 8.681096 4.887634 3.492216 7.495234 40 H 5.167394 7.238739 2.525566 5.645401 6.259039 41 H 4.124523 4.413005 4.937197 10.679623 4.471831 42 H 7.022528 6.023950 8.283300 14.882881 6.958461 43 H 6.649891 5.944112 7.440702 14.656530 6.867174 44 H 3.262959 3.968438 4.036658 10.874810 4.125000 45 H 2.523230 4.196264 2.737804 9.113229 3.756672 46 H 5.645650 6.911330 3.002082 9.651345 6.644037 47 H 6.656624 7.875665 3.486549 10.576491 7.732702 48 H 6.074325 6.860995 4.184729 11.331293 6.938564 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346500 1.553547 0.000000 14 C 4.760490 2.549192 1.563819 0.000000 15 C 5.839421 3.921309 2.560320 1.535520 0.000000 16 C 5.443281 2.968099 2.521191 1.506491 2.487517 17 C 7.221074 4.775007 4.810136 3.917142 4.683904 18 C 6.669099 4.355406 4.256067 3.668844 4.359595 19 C 10.331650 8.891750 8.888439 8.909163 9.277028 20 C 7.373596 5.318884 5.260974 4.931324 5.495035 21 C 8.342020 6.338727 6.491647 6.137465 6.787038 22 C 9.213066 7.410263 7.553636 7.333918 7.902495 23 C 9.216843 7.603601 7.587270 7.527946 7.942480 24 C 8.350054 6.779987 6.569363 6.589088 6.879216 25 C 7.385748 5.594869 5.321884 5.229743 5.568117 26 C 3.218391 2.512430 1.526213 2.538114 3.003435 27 C 3.606866 3.567879 2.533197 3.629271 3.682279 28 C 4.238090 4.702630 3.806461 4.778939 4.684818 29 C 4.539341 5.064499 4.351072 5.133824 5.125912 30 C 4.231278 4.383459 3.849075 4.427620 4.658527 31 C 3.574339 3.107875 2.562980 3.125104 3.624810 32 H 3.131998 4.461949 5.200796 6.636759 7.616060 33 H 1.080475 2.854702 3.539755 4.812825 5.838584 34 H 4.377394 2.655991 1.924541 2.487258 3.074924 35 H 4.871924 2.749824 2.166451 1.092095 2.154447 36 H 8.144931 5.732983 5.869152 4.953807 5.683817 37 H 8.579889 6.488091 6.780962 6.303452 7.067004 38 H 10.040575 8.262510 8.509980 8.263263 8.882863 39 H 8.603921 7.243242 6.914059 7.064310 7.216266 40 H 6.853610 5.129561 4.619103 4.608368 4.789480 41 H 3.914912 3.808117 2.725529 3.871177 3.833160 42 H 5.362793 6.109086 5.433929 6.185456 6.093735 43 H 4.885531 5.066528 4.698365 5.102207 5.371516 44 H 2.733052 1.090355 2.190388 2.807498 4.226497 45 H 3.308894 1.090306 2.180504 2.762164 4.198937 46 H 6.024508 4.220770 2.782012 2.169586 1.092042 47 H 6.795301 4.715254 3.510887 2.171459 1.092339 48 H 5.800512 4.242328 2.824948 2.174006 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226557 1.365996 0.000000 19 C 7.734817 6.613607 5.702110 0.000000 20 C 3.596577 2.537499 1.474665 4.227525 0.000000 21 C 4.716912 3.034747 2.503536 3.719556 1.400267 22 C 5.972898 4.411610 3.775447 2.453541 2.420884 23 C 6.316403 5.202675 4.266709 1.435408 2.792117 24 C 5.538520 4.939374 3.764809 2.453731 2.421041 25 C 4.155922 3.756649 2.486864 3.720023 1.399889 26 C 3.866649 6.243126 5.748417 10.258299 6.749346 27 C 4.882142 7.240738 6.554649 10.497493 7.363616 28 C 6.137808 8.534635 7.908690 11.833257 8.745119 29 C 6.585771 8.991485 8.551214 12.879010 9.538991 30 C 5.874271 8.214353 7.955359 12.693615 9.079821 31 C 4.527895 6.848540 6.598284 11.451008 7.747298 32 H 6.813590 8.023895 7.121840 8.900135 7.202419 33 H 5.697580 7.608617 7.193693 11.236338 8.050518 34 H 2.452001 4.194241 3.174501 7.071579 3.771562 35 H 2.120062 4.267413 4.329155 9.789912 5.699092 36 H 3.489656 1.079783 2.208825 6.611453 2.940127 37 H 4.822878 2.753556 2.729248 4.584709 2.161173 38 H 6.859447 5.077053 4.648560 2.675478 3.403653 39 H 6.179954 5.875694 4.633375 2.675762 3.404001 40 H 3.778794 4.023070 2.686566 4.593498 2.150986 41 H 4.904006 7.143182 6.283059 9.739418 6.904947 42 H 7.650945 10.059288 9.629042 13.897616 10.610871 43 H 6.517928 8.773576 8.655014 13.585517 9.854562 44 H 3.355897 5.095326 4.951005 9.787749 6.059341 45 H 2.579882 3.931312 3.509420 8.029871 4.423647 46 H 2.771816 4.805594 4.202224 8.590348 5.102695 47 H 2.697374 4.500966 4.416682 9.468572 5.611707 48 H 3.440371 5.716432 5.412421 10.249524 6.538396 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399708 0.000000 24 C 2.789324 2.426802 1.399166 0.000000 25 C 2.414453 2.789202 2.407533 1.386113 0.000000 26 C 8.005678 9.042161 8.997665 7.904363 6.702273 27 C 8.678485 9.580633 9.336979 8.131164 7.056118 28 C 10.061681 10.963910 10.697433 9.471449 8.420844 29 C 10.818125 11.820045 11.680416 10.509871 9.377755 30 C 10.293786 11.396276 11.419252 10.342806 9.121030 31 C 8.937345 10.064293 10.147492 9.121707 7.867503 32 H 7.961009 8.394923 8.119118 7.370022 6.881437 33 H 9.047387 10.006044 10.068877 9.184530 8.136878 34 H 5.091052 5.977826 5.817843 4.708833 3.526278 35 H 6.793395 8.061461 8.385638 7.534642 6.162422 36 H 2.942676 4.262040 5.272454 5.281621 4.281394 37 H 1.084389 2.133378 3.385672 3.873479 3.402041 38 H 2.146804 1.083859 2.157661 3.408601 3.873036 39 H 3.873299 3.408706 2.157098 1.083982 2.147619 40 H 3.395755 3.872754 3.390708 2.142400 1.083569 41 H 8.238489 9.025704 8.650121 7.391566 6.418369 42 H 11.896113 12.886879 12.719228 11.529028 10.418851 43 H 11.021554 12.176219 12.282530 11.252399 9.997876 44 H 6.996636 8.148997 8.469349 7.717541 6.493383 45 H 5.341920 6.429265 6.724705 6.024420 4.851790 46 H 6.461436 7.448609 7.318975 6.159348 4.927855 47 H 6.817024 7.974654 8.117562 7.145127 5.828723 48 H 7.844034 8.946172 8.937957 7.824581 6.542512 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443035 2.785957 2.380684 1.390394 0.000000 31 C 1.394887 2.378955 2.720462 2.394091 1.384321 32 H 5.558355 5.490942 6.267612 7.034719 7.088491 33 H 3.051057 3.546419 3.921159 3.901418 3.445923 34 H 3.196727 3.609199 4.993518 5.877002 5.634878 35 H 2.758604 4.040313 4.998848 5.055966 4.099708 36 H 7.296790 8.315942 9.604814 10.031317 9.209716 37 H 8.304498 9.118033 10.486880 11.128969 10.480296 38 H 10.013487 10.596779 11.980947 12.806965 12.337478 39 H 8.131330 8.173670 9.460861 10.592063 10.566637 40 H 5.897880 6.136926 7.479895 8.485673 8.319954 41 H 2.146070 1.081634 2.145965 3.402898 3.867484 42 H 3.908239 3.404928 2.147749 1.083161 2.162193 43 H 3.410145 3.868848 3.377209 2.162173 1.083382 44 H 2.753118 3.993506 4.929148 4.988475 4.059682 45 H 3.461364 4.469045 5.689990 6.121741 5.431167 46 H 3.332380 3.678386 4.770470 5.475841 5.247978 47 H 4.010080 4.742960 5.666574 5.989682 5.425147 48 H 2.668714 3.205959 3.956580 4.270640 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983455 4.162810 0.000000 34 H 4.434693 5.028120 4.942313 0.000000 35 H 2.824054 7.125549 4.716805 3.490238 0.000000 36 H 7.846235 8.838212 8.537225 5.234516 5.212474 37 H 9.101659 8.418722 9.218633 5.621535 6.806354 38 H 10.990840 9.141509 10.837565 6.998546 8.928195 39 H 9.422046 7.417821 9.465121 4.995605 8.072092 40 H 7.124467 6.528183 7.565072 2.751838 5.623878 41 H 3.367033 5.153575 4.130150 3.169736 4.522772 42 H 3.386797 7.792848 4.663381 6.930438 6.063226 43 H 2.135624 7.880920 3.960723 6.556437 4.572417 44 H 2.822165 5.161161 2.695142 3.633990 2.562031 45 H 4.114038 4.606100 3.796244 2.540238 3.070537 46 H 4.258758 7.390737 6.181492 2.647079 3.061416 47 H 4.432390 8.587004 6.758070 3.887989 2.512309 48 H 3.076393 7.833035 5.641167 3.742221 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726891 2.457285 0.000000 39 H 6.291964 4.957420 4.303630 0.000000 40 H 4.747587 4.298185 4.956596 2.472027 0.000000 41 H 8.218917 8.789534 10.064161 7.331593 5.454484 42 H 11.095240 12.212036 13.878311 11.570436 9.507058 43 H 9.719910 11.124388 13.085668 11.528606 9.238296 44 H 5.985379 7.000035 8.945140 8.242280 6.075982 45 H 4.836794 5.447710 7.241225 6.598937 4.561624 46 H 5.816444 6.898921 8.475516 6.380595 4.040549 47 H 5.392927 7.007393 8.908425 7.556132 5.157937 48 H 6.714247 8.125776 9.936645 8.085570 5.700100 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950460 2.518393 0.000000 44 H 4.476349 5.985444 4.539437 0.000000 45 H 4.538401 7.176913 6.087816 1.771896 0.000000 46 H 3.518051 6.435667 6.082365 4.762024 4.411713 47 H 4.911876 6.909080 6.005506 4.906282 4.853272 48 H 3.564057 5.171826 4.573246 4.423866 4.756479 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318830 0.0729702 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661731439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237165297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000073 -0.000024 0.000025 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3661 3473. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3661 3473. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 0.000001339 0.000001193 2 9 -0.000000151 0.000002373 0.000001858 3 9 -0.000001367 -0.000000586 -0.000000530 4 8 0.000000933 -0.000000302 -0.000001500 5 7 0.000001656 -0.000000362 0.000000049 6 7 0.000001968 -0.000002198 0.000000367 7 7 0.000001859 -0.000002425 -0.000000817 8 7 0.000000430 0.000000132 -0.000000303 9 7 0.000000519 -0.000004149 -0.000001646 10 6 0.000002149 -0.000000515 -0.000000097 11 6 0.000001227 0.000000943 -0.000001986 12 6 0.000000838 0.000001599 0.000001684 13 6 -0.000000620 0.000000101 0.000001291 14 6 -0.000001965 0.000000652 -0.000000036 15 6 -0.000001618 0.000000981 0.000001004 16 6 0.000000066 0.000001130 0.000000101 17 6 -0.000000451 0.000001733 0.000001165 18 6 -0.000000423 0.000000780 -0.000000027 19 6 -0.000001229 -0.000000920 -0.000001796 20 6 0.000000312 -0.000000551 -0.000001689 21 6 -0.000000085 -0.000000268 0.000001241 22 6 -0.000000074 -0.000000855 0.000001408 23 6 0.000001096 -0.000002584 -0.000001141 24 6 0.000000064 -0.000002310 -0.000001836 25 6 -0.000000935 -0.000000737 -0.000001320 26 6 0.000000734 0.000000432 0.000000109 27 6 -0.000001235 0.000000193 0.000000291 28 6 -0.000001541 0.000000341 -0.000001401 29 6 -0.000000733 0.000000413 0.000001174 30 6 -0.000000109 0.000001639 0.000000723 31 6 -0.000000913 0.000001207 -0.000001400 32 1 0.000002309 -0.000002961 -0.000000798 33 1 0.000001502 -0.000000717 0.000000862 34 1 -0.000001308 -0.000000216 -0.000000036 35 1 -0.000000145 0.000001926 0.000000668 36 1 0.000000344 0.000001645 0.000001217 37 1 0.000001162 0.000000144 0.000000247 38 1 0.000001118 -0.000001076 -0.000001052 39 1 -0.000001106 -0.000001886 -0.000001575 40 1 -0.000001106 -0.000001087 -0.000000357 41 1 -0.000000757 -0.000000938 -0.000000731 42 1 -0.000001171 0.000000497 0.000000284 43 1 0.000000141 0.000001815 0.000001337 44 1 0.000002723 0.000000233 0.000001172 45 1 0.000000857 0.000000295 0.000000579 46 1 -0.000002046 0.000000403 0.000000135 47 1 -0.000001537 0.000002627 0.000000873 48 1 -0.000001971 0.000002068 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004149 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001928 RMS 0.000000432 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 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 2.55D-10 DEPred=-1.72D-11 R=-1.48D+01 Trust test=-1.48D+01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00012 0.00235 0.00265 0.00325 0.00589 Eigenvalues --- 0.00667 0.00838 0.00859 0.00970 0.01280 Eigenvalues --- 0.01428 0.01583 0.01630 0.01760 0.01839 Eigenvalues --- 0.01941 0.02004 0.02020 0.02096 0.02114 Eigenvalues --- 0.02160 0.02175 0.02184 0.02257 0.02319 Eigenvalues --- 0.02348 0.02420 0.02497 0.02579 0.02821 Eigenvalues --- 0.03013 0.03442 0.03475 0.03681 0.04174 Eigenvalues --- 0.04409 0.04659 0.04772 0.05056 0.05301 Eigenvalues --- 0.05384 0.05538 0.05683 0.06201 0.06716 Eigenvalues --- 0.07492 0.07784 0.08072 0.08604 0.10336 Eigenvalues --- 0.10670 0.11497 0.12164 0.12997 0.13883 Eigenvalues --- 0.14236 0.14515 0.14555 0.14747 0.15109 Eigenvalues --- 0.15457 0.15587 0.15790 0.16353 0.16436 Eigenvalues --- 0.16915 0.17953 0.18151 0.18729 0.19372 Eigenvalues --- 0.19753 0.20464 0.20617 0.21400 0.21736 Eigenvalues --- 0.22197 0.22321 0.22707 0.22872 0.23334 Eigenvalues --- 0.23699 0.23866 0.24344 0.24758 0.25280 Eigenvalues --- 0.27015 0.27809 0.28949 0.29616 0.29872 Eigenvalues --- 0.30668 0.31469 0.32174 0.32658 0.33263 Eigenvalues --- 0.33585 0.34171 0.34394 0.34456 0.34723 Eigenvalues --- 0.34981 0.35165 0.35395 0.35503 0.35572 Eigenvalues --- 0.35609 0.35642 0.35871 0.36004 0.36228 Eigenvalues --- 0.36291 0.37261 0.37838 0.38579 0.39695 Eigenvalues --- 0.40663 0.41716 0.42067 0.42592 0.43702 Eigenvalues --- 0.44355 0.44568 0.45458 0.46073 0.47483 Eigenvalues --- 0.47900 0.48264 0.48807 0.49926 0.50033 Eigenvalues --- 0.50288 0.51490 0.52983 0.55820 0.58927 Eigenvalues --- 0.59503 0.62884 1.27650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-1.04136581D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06200 0.74682 0.02718 0.00066 0.16333 Iteration 1 RMS(Cart)= 0.00003957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 -0.00001 0.00000 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0.00001 0.00000 0.00001 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 -0.00001 0.00000 -0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.069014D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.928250 6.677956 2 9 0 -2.006132 10.812821 2.835747 3 9 0 2.412788 9.468070 0.000650 4 8 0 1.072933 8.393308 4.472251 5 7 0 1.117134 11.170489 5.083945 6 7 0 2.152939 10.907341 5.912668 7 7 0 2.697924 12.553045 4.460857 8 7 0 -0.511530 7.358193 6.486442 9 7 0 3.790088 4.280766 11.977676 10 6 0 3.071675 11.760963 5.500562 11 6 0 1.462166 12.146957 4.227147 12 6 0 -0.104708 10.396365 5.145730 13 6 0 -0.064388 9.169136 4.193996 14 6 0 -1.365326 8.319918 4.372668 15 6 0 -1.374361 7.104786 3.433951 16 6 0 -1.499584 7.859688 5.800840 17 6 0 -2.209212 7.235844 8.040997 18 6 0 -0.890989 7.007007 7.765553 19 6 0 2.997957 4.743210 11.267751 20 6 0 0.109633 6.428532 8.681392 21 6 0 -0.108252 6.397956 10.064269 22 6 0 0.833009 5.842884 10.916216 23 6 0 2.017521 5.315284 10.389189 24 6 0 2.251102 5.348003 9.010046 25 6 0 1.300362 5.901907 8.167078 26 6 0 0.062925 9.652254 2.751872 27 6 0 1.188407 9.324838 1.997782 28 6 0 1.313912 9.798799 0.702152 29 6 0 0.353914 10.599542 0.106111 30 6 0 -0.774585 10.932312 0.847022 31 6 0 -0.898503 10.457784 2.141552 32 1 0 4.043350 11.818497 5.970428 33 1 0 0.791382 12.526665 3.469984 34 1 0 0.903431 7.945383 5.320761 35 1 0 -2.219733 8.957762 4.136419 36 1 0 -2.757705 7.022303 8.946253 37 1 0 -1.011296 6.825141 10.486080 38 1 0 0.658516 5.824699 11.985781 39 1 0 3.169625 4.939305 8.604709 40 1 0 1.474993 5.923502 7.097892 41 1 0 1.961435 8.704504 2.430851 42 1 0 0.486521 10.952849 -0.909186 43 1 0 -1.557672 11.555735 0.432492 44 1 0 -0.946324 11.045142 4.901520 45 1 0 -0.209520 10.061772 6.178121 46 1 0 -0.495511 6.482382 3.615038 47 1 0 -2.271253 6.503870 3.600350 48 1 0 -1.365561 7.427243 2.390394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648884 4.244153 4.790150 0.000000 5 N 5.472209 3.864856 5.515146 2.844093 0.000000 6 N 5.994992 5.174384 6.090236 3.092180 1.352375 7 N 7.660895 5.272334 5.430638 4.465887 2.190570 8 N 2.553166 5.243649 7.420829 2.763866 4.376431 9 N 9.348776 12.642737 13.124566 8.979273 10.106261 10 C 7.270115 5.812429 5.995041 4.048888 2.083856 11 C 6.606908 3.967997 5.093466 3.781727 1.344112 12 C 4.096431 3.020740 5.802703 2.419225 1.447752 13 C 4.035569 2.883906 4.879541 1.404577 2.488659 14 C 2.848971 2.997887 5.891259 2.441395 3.846334 15 C 3.717690 3.808741 5.631622 2.954252 5.045788 16 C 1.733181 4.215372 7.178840 2.944104 4.280486 17 C 1.717969 6.319069 9.539019 4.984792 5.940553 18 C 2.539573 6.326986 8.790079 4.077335 5.343984 19 C 8.191497 11.531686 12.231692 7.950330 9.115200 20 C 3.986025 7.607235 9.481487 4.743961 6.036791 21 C 4.704242 8.680121 10.819318 6.053701 7.005874 22 C 6.078560 9.902271 11.609791 6.934473 7.904397 23 C 6.760532 10.171882 11.194803 6.736218 7.952342 24 C 6.292495 9.279561 9.908093 5.590487 7.113473 25 C 4.975473 7.966999 8.980287 4.462124 6.107147 26 C 5.265374 2.373805 3.622845 2.358975 2.975728 27 C 6.429425 3.622342 2.346947 2.646522 3.596653 28 C 7.599836 4.074698 1.344996 4.030771 4.595690 29 C 7.843843 3.614723 2.351661 4.944455 5.068266 30 C 6.924229 2.342225 3.608281 4.796056 4.646165 31 C 5.600343 1.354548 4.065421 3.685211 3.637090 32 H 8.071116 6.887223 6.619780 4.774917 3.125461 33 H 6.764393 3.341497 4.901045 4.262446 2.133119 34 H 4.125940 4.781532 5.735880 0.974340 3.240843 35 H 2.849041 2.275657 6.230991 3.357536 4.114444 36 H 2.453816 7.229881 10.617890 6.047325 6.865803 37 H 4.432298 8.684404 11.342559 6.555097 7.252263 38 H 6.777205 10.756618 12.648913 7.951266 8.742034 39 H 7.114944 9.724586 9.752555 5.779572 7.445546 40 H 4.914987 7.361356 7.988383 3.627063 5.631601 41 H 6.571571 4.511156 2.587011 2.248020 3.719252 42 H 8.878009 4.500828 2.596705 5.987904 6.030146 43 H 7.363711 2.555127 4.506593 5.765473 5.379500 44 H 4.130262 2.333363 6.147302 3.360640 2.075296 45 H 3.542421 3.868249 6.737219 2.708958 2.046090 46 H 4.208179 4.652093 5.516913 2.616575 5.170750 47 H 3.467166 4.384286 6.609429 3.938752 5.954793 48 H 4.613276 3.474307 4.914445 3.348681 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474937 6.433512 0.000000 9 N 9.131051 11.230583 7.624182 0.000000 10 C 1.320067 1.359437 5.761571 9.920811 0.000000 11 C 2.203360 1.321601 5.650853 11.285694 2.088324 12 C 2.438495 3.602092 3.345669 9.962203 3.475261 13 C 3.300262 4.376349 2.955462 9.966886 4.273122 14 C 4.630826 5.868317 2.474251 10.036394 5.727121 15 C 5.748505 6.879068 3.182199 10.375060 6.761516 16 C 4.758321 6.437564 1.302995 8.884967 6.017186 17 C 6.085888 8.072795 2.305154 7.760253 7.403936 18 C 5.283113 7.386464 1.379655 6.861987 6.590371 19 C 8.208988 10.364234 6.481941 1.159880 9.083764 20 C 5.648067 7.875394 2.463316 5.387405 6.879403 21 C 6.533248 8.783961 3.726330 4.831220 7.726655 22 C 7.240610 9.496095 4.871021 3.508736 8.328541 23 C 7.164404 9.380472 5.079470 2.595287 8.158228 24 C 6.364718 8.532726 4.247538 3.509174 7.356349 25 C 5.555504 7.741246 2.868495 4.831924 6.676555 26 C 3.991745 4.275329 4.420376 11.307524 4.588520 27 C 4.331393 4.332055 5.187055 11.480841 4.663782 28 C 5.392801 4.860990 6.538104 12.795217 5.473989 29 C 6.086652 5.317365 7.208603 13.880501 6.151034 30 C 5.850794 5.267343 6.681809 13.746664 6.093916 31 C 4.871829 4.764828 5.351194 12.525486 5.361300 32 H 2.099332 2.151403 6.395899 9.642021 1.080850 33 H 3.231524 2.148820 6.124516 12.221617 3.147901 34 H 3.268764 5.018983 1.925024 8.128759 4.392295 35 H 5.106484 6.100383 3.316502 10.930579 6.141483 36 H 6.957771 8.970606 3.347954 7.718753 8.264947 37 H 6.898756 9.103324 4.065835 5.634891 8.117165 38 H 8.059110 10.298268 5.827809 3.491495 9.117052 39 H 6.625571 8.681189 4.887635 3.492214 7.495354 40 H 5.167497 7.238810 2.525567 5.645400 6.259138 41 H 4.124587 4.413005 4.937198 10.679669 4.471878 42 H 7.022586 6.023977 8.283294 14.882926 6.958515 43 H 6.649915 5.944111 7.440704 14.656568 6.867190 44 H 3.262950 3.968438 4.036659 10.874851 4.124993 45 H 2.523225 4.196268 2.737811 9.113273 3.756671 46 H 5.645675 6.911323 3.002042 9.651279 6.644052 47 H 6.656639 7.875640 3.486548 10.576467 7.732703 48 H 6.074318 6.860946 4.184703 11.331241 6.938540 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346474 1.553549 0.000000 14 C 4.760474 2.549199 1.563820 0.000000 15 C 5.839395 3.921313 2.560320 1.535518 0.000000 16 C 5.443266 2.968093 2.521187 1.506490 2.487513 17 C 7.221045 4.774976 4.810124 3.917142 4.683912 18 C 6.669088 4.355394 4.256064 3.668842 4.359586 19 C 10.331710 8.891784 8.888463 8.909166 9.276994 20 C 7.373603 5.318886 5.260980 4.931324 5.495016 21 C 8.342014 6.338715 6.491645 6.137466 6.787028 22 C 9.213078 7.410264 7.553642 7.333921 7.902478 23 C 9.216883 7.603624 7.587287 7.527948 7.942450 24 C 8.350109 6.780025 6.569390 6.589090 6.879179 25 C 7.385789 5.594901 5.321908 5.229744 5.568083 26 C 3.218361 2.512440 1.526216 2.538109 3.003435 27 C 3.606850 3.567897 2.533199 3.629256 3.682254 28 C 4.238091 4.702654 3.806464 4.778921 4.684789 29 C 4.539345 5.064521 4.351074 5.133808 5.125893 30 C 4.231272 4.383476 3.849079 4.427613 4.658529 31 C 3.574321 3.107888 2.562985 3.125104 3.624822 32 H 3.132000 4.461947 5.200802 6.636767 7.616061 33 H 1.080474 2.854694 3.539709 4.812790 5.838537 34 H 4.377373 2.655991 1.924537 2.487250 3.074897 35 H 4.871917 2.749839 2.166450 1.092095 2.154446 36 H 8.144897 5.732945 5.869139 4.953807 5.683830 37 H 8.579858 6.488056 6.780948 6.303451 7.067003 38 H 10.040578 8.262502 8.509980 8.263265 8.882849 39 H 8.603993 7.243293 6.914094 7.064311 7.216221 40 H 6.853666 5.129610 4.619139 4.608369 4.789438 41 H 3.914898 3.808137 2.725532 3.871162 3.833124 42 H 5.362807 6.109111 5.433931 6.185438 6.093711 43 H 4.885526 5.066542 4.698368 5.102205 5.371528 44 H 2.733056 1.090353 2.190389 2.807507 4.226510 45 H 3.308901 1.090306 2.180507 2.762174 4.198939 46 H 6.024498 4.220782 2.782032 2.169589 1.092042 47 H 6.795271 4.715255 3.510884 2.171452 1.092338 48 H 5.800465 4.242324 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613605 5.702111 0.000000 20 C 3.596578 2.537499 1.474666 4.227526 0.000000 21 C 4.716915 3.034751 2.503540 3.719555 1.400270 22 C 5.972902 4.411613 3.775451 2.453540 2.420887 23 C 6.316405 5.202675 4.266711 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453732 2.421042 25 C 4.155922 3.756647 2.486863 3.720024 1.399889 26 C 3.866644 6.243115 5.748415 10.258329 6.749354 27 C 4.882132 7.240729 6.554648 10.497529 7.363626 28 C 6.137795 8.534623 7.908687 11.833295 8.745128 29 C 6.585757 8.991468 8.551207 12.879045 9.538996 30 C 5.874262 8.214336 7.955353 12.693646 9.079826 31 C 4.527890 6.848526 6.598280 11.451038 7.747304 32 H 6.813593 8.023870 7.121841 8.900235 7.202443 33 H 5.697551 7.608581 7.193671 11.236383 8.050514 34 H 2.451999 4.194243 3.174508 7.071608 3.771577 35 H 2.120065 4.267416 4.329159 9.789925 5.699099 36 H 3.489657 1.079784 2.208826 6.611449 2.940126 37 H 4.822881 2.753563 2.729251 4.584708 2.161175 38 H 6.859452 5.077058 4.648564 2.675475 3.403656 39 H 6.179954 5.875691 4.633375 2.675765 3.404002 40 H 3.778792 4.023065 2.686564 4.593499 2.150985 41 H 4.903998 7.143179 6.283062 9.739458 6.904961 42 H 7.650928 10.059268 9.629034 13.897652 10.610875 43 H 6.517921 8.773557 8.655008 13.585547 9.854566 44 H 3.355889 5.095287 4.950988 9.787778 6.059337 45 H 2.579880 3.931278 3.509406 8.029904 4.423648 46 H 2.771798 4.805579 4.202191 8.590288 5.102651 47 H 2.697382 4.500998 4.416695 9.468555 5.611710 48 H 3.440365 5.716441 5.412407 10.249478 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426805 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005679 9.042170 8.997687 7.904393 6.702299 27 C 8.678489 9.580646 9.337005 8.131198 7.056147 28 C 10.061685 10.963924 10.697460 9.471484 8.420871 29 C 10.818125 11.820055 11.680440 10.509902 9.377779 30 C 10.293785 11.396285 11.419274 10.342836 9.121053 31 C 8.937345 10.064301 10.147513 9.121737 7.867527 32 H 7.961005 8.394943 8.119188 7.370124 6.881518 33 H 9.047375 10.006049 10.068904 9.184566 8.136901 34 H 5.091060 5.977840 5.817867 4.708866 3.526311 35 H 6.793405 8.061473 8.385649 7.534651 6.162429 36 H 2.942680 4.262043 5.272452 5.281619 4.281391 37 H 1.084389 2.133379 3.385673 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873300 3.408709 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083569 41 H 8.238497 9.025721 8.650151 7.391605 6.418401 42 H 11.896113 12.886890 12.719252 11.529059 10.418873 43 H 11.021552 12.176226 12.282550 11.252427 9.997897 44 H 6.996619 8.148993 8.469366 7.717572 6.493407 45 H 5.341905 6.429264 6.724727 6.024457 4.851822 46 H 6.461398 7.448565 7.318918 6.159286 4.927796 47 H 6.817040 7.974663 8.117553 7.145106 5.828705 48 H 7.844017 8.946147 8.937916 7.824531 6.542467 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558371 5.490988 6.267674 7.034771 7.088519 33 H 3.050995 3.546364 3.921120 3.901387 3.445888 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758590 4.040289 4.998818 5.055936 4.099687 36 H 7.296777 8.315932 9.604801 10.031297 9.209695 37 H 8.304486 9.118025 10.486871 11.128956 10.480282 38 H 10.013490 10.596787 11.980956 12.806970 12.337482 39 H 8.131369 8.173714 9.460906 10.592104 10.566675 40 H 5.897917 6.136966 7.479931 8.485704 8.319986 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753127 3.993522 4.929172 4.988500 4.059702 45 H 3.461374 4.469060 5.690011 6.121761 5.431183 46 H 3.332416 3.678404 4.770486 5.475865 5.248016 47 H 4.010065 4.742924 5.666525 5.989636 5.425120 48 H 2.668692 3.205895 3.956516 4.270600 3.875146 31 32 33 34 35 31 C 0.000000 32 H 6.397948 0.000000 33 H 2.983406 4.162813 0.000000 34 H 4.434692 5.028138 4.942274 0.000000 35 H 2.824041 7.125560 4.716780 3.490234 0.000000 36 H 7.846217 8.838177 8.537186 5.234518 5.212477 37 H 9.101646 8.418680 9.218602 5.621533 6.806363 38 H 10.990843 9.141510 10.837564 6.998555 8.928208 39 H 9.422084 7.417959 9.465171 4.995643 8.072100 40 H 7.124501 6.528293 7.565104 2.751887 5.623883 41 H 3.367036 5.153632 4.130100 3.169735 4.522750 42 H 3.386796 7.792911 4.663364 6.930433 6.063193 43 H 2.135623 7.880940 3.960696 6.556435 4.572402 44 H 2.822180 5.161152 2.695149 3.633987 2.562051 45 H 4.114050 4.606096 3.796249 2.540241 3.070560 46 H 4.258801 7.390753 6.181463 2.647055 3.061419 47 H 4.432377 8.587010 6.758016 3.887980 2.512292 48 H 3.076401 7.833012 5.641101 3.742172 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726897 2.457287 0.000000 39 H 6.291961 4.957422 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218914 8.789531 10.064173 7.331642 5.454528 42 H 11.095218 12.212023 13.878317 11.570477 9.507087 43 H 9.719887 11.124373 13.085670 11.528642 9.238326 44 H 5.985332 6.999996 8.945127 8.242323 6.076021 45 H 4.836753 5.447673 7.241215 6.598986 4.561671 46 H 5.816432 6.898893 8.475474 6.380526 4.040483 47 H 5.392967 7.007423 8.908439 7.556099 5.157905 48 H 6.714263 8.125771 9.936624 8.085509 5.700046 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476366 5.985472 4.539456 0.000000 45 H 4.538420 7.176936 6.087831 1.771893 0.000000 46 H 3.518055 6.435687 6.082408 4.762042 4.411713 47 H 4.911839 6.909026 6.005485 4.906285 4.853278 48 H 3.563977 5.171782 4.573263 4.423880 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318841 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651566408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226999864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000053 0.000020 -0.000023 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2266 859. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3669 3557. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000163 0.000002044 0.000001177 2 9 0.000000429 0.000001796 0.000001258 3 9 -0.000001670 -0.000000574 -0.000000682 4 8 -0.000000320 -0.000000288 -0.000000337 5 7 0.000001204 -0.000000784 0.000000134 6 7 0.000001722 -0.000001098 -0.000000457 7 7 0.000002134 -0.000001447 -0.000000246 8 7 -0.000000427 0.000000340 0.000000243 9 7 -0.000000115 -0.000003060 -0.000001962 10 6 0.000002212 -0.000001678 -0.000000843 11 6 0.000001997 -0.000000465 0.000000046 12 6 0.000001141 0.000000447 0.000000267 13 6 -0.000000013 0.000000383 0.000000158 14 6 -0.000000546 0.000001334 0.000000803 15 6 -0.000001703 0.000001345 0.000000509 16 6 -0.000000488 0.000001131 0.000000735 17 6 0.000000225 0.000001249 0.000000745 18 6 -0.000000041 0.000000480 0.000000397 19 6 0.000000066 -0.000002420 -0.000001661 20 6 0.000000175 -0.000000361 -0.000000186 21 6 0.000000713 -0.000000418 0.000000037 22 6 0.000000213 -0.000000946 -0.000000867 23 6 -0.000000040 -0.000001883 -0.000001133 24 6 -0.000000597 -0.000001630 -0.000000937 25 6 -0.000000692 -0.000000898 -0.000000727 26 6 -0.000000313 0.000000596 0.000000240 27 6 -0.000001018 -0.000000137 0.000000061 28 6 -0.000000880 -0.000000052 -0.000000357 29 6 -0.000000893 0.000000771 0.000000188 30 6 -0.000000399 0.000001349 0.000000848 31 6 -0.000000141 0.000001320 0.000000755 32 1 0.000002313 -0.000002430 -0.000001050 33 1 0.000001699 -0.000000072 0.000000325 34 1 -0.000000396 -0.000000398 -0.000000224 35 1 -0.000000306 0.000001790 0.000001062 36 1 0.000000490 0.000001522 0.000001011 37 1 0.000000957 0.000000145 0.000000297 38 1 0.000000913 -0.000001104 -0.000000485 39 1 -0.000001033 -0.000002273 -0.000001647 40 1 -0.000001002 -0.000000970 -0.000000816 41 1 -0.000001107 -0.000000591 -0.000000668 42 1 -0.000001005 0.000000790 0.000000244 43 1 -0.000000133 0.000001879 0.000001170 44 1 0.000001328 0.000000876 0.000000799 45 1 0.000001259 0.000000213 0.000000451 46 1 -0.000002045 0.000000779 0.000000029 47 1 -0.000002075 0.000001889 0.000000787 48 1 -0.000001951 0.000001510 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000303 RMS 0.000000064 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 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= -2.89D-10 DEPred=-2.07D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00013 0.00068 0.00210 0.00378 Eigenvalues --- 0.00460 0.00545 0.00663 0.00945 0.01157 Eigenvalues --- 0.01237 0.01305 0.01519 0.01679 0.01758 Eigenvalues --- 0.01903 0.01922 0.01959 0.02010 0.02084 Eigenvalues --- 0.02092 0.02120 0.02148 0.02213 0.02244 Eigenvalues --- 0.02330 0.02332 0.02423 0.02577 0.02681 Eigenvalues --- 0.02880 0.03084 0.03421 0.03590 0.04148 Eigenvalues --- 0.04260 0.04400 0.04615 0.05115 0.05218 Eigenvalues --- 0.05243 0.05553 0.05785 0.05973 0.06686 Eigenvalues --- 0.06821 0.07475 0.07726 0.08528 0.08838 Eigenvalues --- 0.10195 0.11184 0.11654 0.12648 0.13479 Eigenvalues --- 0.13764 0.14024 0.14198 0.14694 0.14804 Eigenvalues --- 0.15082 0.15391 0.15637 0.15747 0.16058 Eigenvalues --- 0.16614 0.16796 0.17841 0.18246 0.19148 Eigenvalues --- 0.19858 0.20040 0.20526 0.21278 0.21584 Eigenvalues --- 0.22053 0.22187 0.22569 0.22758 0.23025 Eigenvalues --- 0.23366 0.23557 0.24176 0.24833 0.25510 Eigenvalues --- 0.27040 0.27537 0.27862 0.28420 0.29083 Eigenvalues --- 0.29939 0.31048 0.31826 0.32373 0.33490 Eigenvalues --- 0.33949 0.34081 0.34299 0.34370 0.34726 Eigenvalues --- 0.35104 0.35156 0.35275 0.35410 0.35562 Eigenvalues --- 0.35579 0.35711 0.35761 0.35869 0.36206 Eigenvalues --- 0.36417 0.37122 0.37606 0.37982 0.39472 Eigenvalues --- 0.40248 0.41060 0.42160 0.42687 0.43070 Eigenvalues --- 0.44292 0.45199 0.45895 0.46553 0.47256 Eigenvalues --- 0.47723 0.48032 0.49080 0.50070 0.50525 Eigenvalues --- 0.51383 0.52527 0.53434 0.56767 0.58533 Eigenvalues --- 0.60552 0.65033 1.24114 Eigenvalue 1 is 1.14D-08 Eigenvector: D67 D63 D65 D27 D68 1 0.35164 0.34552 0.34158 0.17814 0.17113 D13 D64 D66 D52 D50 1 0.17054 0.16500 0.16106 -0.15748 -0.15555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-2.34512080D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33983 0.03708 0.54619 0.07782 -0.00092 Iteration 1 RMS(Cart)= 0.00018907 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 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 -0.00002 -0.00002 3.24647 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00002 0.00002 2.65428 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 -0.00001 -0.00001 2.73584 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00001 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 -0.00001 -0.00001 2.04919 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00002 0.00002 1.86043 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00002 0.00003 2.11323 A5 2.25531 0.00000 0.00000 -0.00003 -0.00003 2.25528 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14438 0.00000 0.00000 -0.00003 -0.00003 2.14435 A14 2.20985 0.00000 0.00000 0.00004 0.00004 2.20989 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90045 0.00000 0.00000 0.00001 0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00002 0.00002 1.86049 A18 1.93142 0.00000 0.00000 -0.00003 -0.00003 1.93139 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A33 1.92295 0.00000 0.00000 0.00002 0.00002 1.92296 A34 1.92521 0.00000 0.00000 -0.00001 -0.00001 1.92520 A35 1.92880 0.00000 0.00000 -0.00004 -0.00004 1.92876 A36 1.89862 0.00000 0.00000 0.00001 0.00002 1.89864 A37 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00001 0.00001 1.98481 A40 2.14655 0.00000 0.00000 -0.00004 -0.00004 2.14650 A41 2.15175 0.00000 0.00000 0.00003 0.00003 2.15178 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24737 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11335 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07942 0.00000 0.00000 -0.00001 -0.00001 2.07941 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A53 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A62 2.09956 0.00000 0.00000 -0.00001 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13974 0.00000 0.00000 -0.00001 -0.00001 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00002 0.00002 2.08890 A71 2.10127 0.00000 0.00000 -0.00002 -0.00002 2.10124 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00001 0.00001 2.07606 A74 2.13831 0.00000 0.00000 -0.00001 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 -0.00001 -0.00001 2.08165 A79 2.11823 0.00000 0.00000 0.00000 0.00001 2.11824 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08372 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14182 0.00000 0.00000 -0.00003 -0.00003 3.14179 D1 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 D2 3.12757 0.00000 0.00000 -0.00008 -0.00008 3.12749 D3 0.00805 0.00000 0.00000 -0.00002 -0.00002 0.00803 D4 -3.11316 0.00000 0.00000 -0.00001 -0.00001 -3.11317 D5 1.26608 0.00000 0.00000 -0.00006 -0.00006 1.26602 D6 -0.84723 0.00000 0.00000 -0.00008 -0.00008 -0.84730 D7 -2.94835 0.00000 0.00000 -0.00008 -0.00008 -2.94843 D8 0.00503 0.00000 0.00000 0.00002 0.00002 0.00505 D9 3.08677 0.00000 0.00000 -0.00006 -0.00006 3.08671 D10 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00600 D11 -3.13994 0.00000 0.00000 -0.00003 -0.00003 -3.13997 D12 -3.08142 0.00000 0.00000 0.00009 0.00009 -3.08134 D13 0.06782 0.00000 0.00000 0.00006 0.00006 0.06788 D14 -1.58160 0.00000 0.00000 0.00003 0.00002 -1.58157 D15 2.56000 0.00000 0.00000 0.00007 0.00007 2.56006 D16 0.51637 0.00000 0.00000 0.00006 0.00006 0.51643 D17 1.48719 0.00000 0.00000 -0.00007 -0.00007 1.48712 D18 -0.65440 0.00000 0.00000 -0.00003 -0.00003 -0.65443 D19 -2.69802 0.00000 0.00000 -0.00004 -0.00004 -2.69806 D20 -0.00261 0.00000 0.00000 -0.00003 -0.00003 -0.00264 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00082 0.00000 0.00000 0.00003 0.00003 -0.00079 D23 -3.13529 0.00000 0.00000 -0.00001 -0.00001 -3.13530 D24 0.00405 0.00000 0.00000 -0.00002 -0.00002 0.00403 D25 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D26 -0.00855 0.00000 0.00000 -0.00001 -0.00001 -0.00856 D27 -3.13579 0.00000 0.00000 0.00009 0.00009 -3.13570 D28 0.01517 0.00000 0.00000 -0.00001 -0.00001 0.01516 D29 -3.13626 0.00000 0.00000 -0.00001 -0.00001 -3.13627 D30 0.95378 0.00000 0.00000 -0.00006 -0.00006 0.95371 D31 3.07582 0.00000 0.00000 -0.00004 -0.00004 3.07578 D32 -1.09103 0.00000 0.00000 -0.00005 -0.00005 -1.09109 D33 3.07768 0.00000 0.00000 -0.00009 -0.00009 3.07759 D34 -1.08346 0.00000 0.00000 -0.00007 -0.00007 -1.08352 D35 1.03287 0.00000 0.00000 -0.00008 -0.00008 1.03279 D36 -1.11038 0.00000 0.00000 -0.00010 -0.00010 -1.11048 D37 1.01167 0.00000 0.00000 -0.00008 -0.00008 1.01159 D38 3.12800 0.00000 0.00000 -0.00008 -0.00009 3.12791 D39 -1.04274 0.00000 0.00000 -0.00002 -0.00002 -1.04277 D40 1.08906 0.00000 0.00000 -0.00002 -0.00002 1.08903 D41 -3.13099 0.00000 0.00000 -0.00001 -0.00001 -3.13100 D42 3.12802 0.00000 0.00000 -0.00003 -0.00003 3.12799 D43 -1.02337 0.00000 0.00000 -0.00003 -0.00003 -1.02340 D44 1.03978 0.00000 0.00000 -0.00002 -0.00002 1.03976 D45 1.02343 0.00000 0.00000 -0.00001 -0.00001 1.02342 D46 -3.12796 0.00000 0.00000 -0.00002 -0.00002 -3.12797 D47 -1.06481 0.00000 0.00000 0.00000 0.00000 -1.06482 D48 -0.02859 0.00000 0.00000 -0.00004 -0.00004 -0.02863 D49 -3.13841 0.00000 0.00000 -0.00005 -0.00005 -3.13846 D50 2.04361 0.00000 0.00000 -0.00005 -0.00005 2.04356 D51 -1.06621 0.00000 0.00000 -0.00007 -0.00007 -1.06627 D52 -2.13092 0.00000 0.00000 -0.00006 -0.00006 -2.13098 D53 1.04245 0.00000 0.00000 -0.00007 -0.00007 1.04238 D54 1.00724 0.00000 0.00000 -0.00011 -0.00011 1.00713 D55 3.10365 0.00000 0.00000 -0.00008 -0.00008 3.10357 D56 -1.08912 0.00000 0.00000 -0.00011 -0.00011 -1.08923 D57 -1.13135 0.00000 0.00000 -0.00011 -0.00011 -1.13146 D58 0.96506 0.00000 0.00000 -0.00008 -0.00008 0.96497 D59 3.05547 0.00000 0.00000 -0.00011 -0.00011 3.05536 D60 3.08521 0.00000 0.00000 -0.00011 -0.00011 3.08510 D61 -1.10156 0.00000 0.00000 -0.00008 -0.00008 -1.10164 D62 0.98885 0.00000 0.00000 -0.00011 -0.00011 0.98874 D63 2.36971 0.00000 0.00000 0.00028 0.00027 2.36998 D64 -0.78755 0.00000 0.00000 0.00017 0.00016 -0.78739 D65 -1.76448 0.00000 0.00000 0.00027 0.00027 -1.76421 D66 1.36145 0.00000 0.00000 0.00016 0.00016 1.36161 D67 0.30968 0.00000 0.00000 0.00026 0.00026 0.30994 D68 -2.84758 0.00000 0.00000 0.00015 0.00015 -2.84743 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13761 0.00000 0.00000 0.00002 0.00002 3.13763 D71 3.10451 0.00000 0.00000 0.00001 0.00001 3.10452 D72 -0.02641 0.00000 0.00000 0.00001 0.00001 -0.02640 D73 2.83190 0.00000 0.00001 0.00003 0.00003 2.83193 D74 -0.30745 0.00000 0.00000 0.00000 0.00001 -0.30744 D75 -0.32086 0.00000 0.00001 0.00002 0.00003 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13268 0.00000 0.00000 0.00001 0.00001 3.13269 D78 -0.02738 0.00000 0.00000 -0.00003 -0.00003 -0.02741 D79 -0.01115 0.00000 0.00000 0.00003 0.00003 -0.01112 D80 3.11197 0.00000 0.00000 -0.00001 0.00000 3.11197 D81 -3.13632 0.00000 0.00000 0.00003 0.00003 -3.13629 D82 -0.00131 0.00000 0.00000 -0.00004 -0.00005 -0.00135 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 -0.00007 -0.00007 -3.14076 D85 0.00728 0.00000 0.00000 -0.00004 -0.00004 0.00724 D86 3.13923 0.00000 0.00000 -0.00003 -0.00003 3.13919 D87 -3.11609 0.00000 0.00000 -0.00001 -0.00001 -3.11610 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00001 0.00001 3.13791 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 0.00000 0.00001 0.00000 0.00594 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D93 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D94 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D95 -0.00396 0.00000 0.00000 0.00002 0.00002 -0.00393 D96 3.14084 0.00000 0.00000 0.00001 0.00001 3.14085 D97 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00005 D98 -3.13501 0.00000 0.00000 0.00004 0.00004 -3.13496 D99 3.13837 0.00000 0.00000 -0.00002 -0.00002 3.13835 D100 0.00337 0.00000 0.00000 0.00006 0.00006 0.00343 D101 -3.10973 0.00000 0.00000 -0.00002 -0.00002 -3.10975 D102 0.02731 0.00000 0.00000 -0.00001 -0.00001 0.02730 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13884 D105 -0.02203 0.00000 0.00000 0.00002 0.00002 -0.02201 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13911 0.00000 0.00000 0.00003 0.00003 3.13914 D110 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00046 D111 0.00211 0.00000 0.00000 0.00002 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00002 -0.00002 -3.14041 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 0.00001 0.00001 3.14029 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14038 0.00000 0.00000 -0.00003 -0.00003 -3.14041 D120 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00001 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D123 -0.00874 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000861 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-6.434257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992943 7.927938 6.677829 2 9 0 -2.006177 10.812789 2.835817 3 9 0 2.412708 9.468175 0.000604 4 8 0 1.072941 8.393296 4.472220 5 7 0 1.117253 11.170400 5.083961 6 7 0 2.153066 10.907178 5.912657 7 7 0 2.698176 12.552746 4.460739 8 7 0 -0.511499 7.358303 6.486487 9 7 0 3.790106 4.281050 11.977845 10 6 0 3.071872 11.760693 5.500481 11 6 0 1.462357 12.146786 4.227096 12 6 0 -0.104644 10.396373 5.145742 13 6 0 -0.064384 9.169151 4.194002 14 6 0 -1.365344 8.319971 4.372687 15 6 0 -1.374445 7.104876 3.433932 16 6 0 -1.499574 7.859695 5.800849 17 6 0 -2.209302 7.235569 8.040882 18 6 0 -0.891016 7.006953 7.765535 19 6 0 2.997962 4.743414 11.267876 20 6 0 0.109622 6.428551 8.681408 21 6 0 -0.108382 6.397789 10.064261 22 6 0 0.832892 5.842795 10.916240 23 6 0 2.017527 5.315414 10.389269 24 6 0 2.251217 5.348290 9.010144 25 6 0 1.300479 5.902155 8.167154 26 6 0 0.062907 9.652296 2.751881 27 6 0 1.188380 9.324924 1.997771 28 6 0 1.313844 9.798891 0.702135 29 6 0 0.353807 10.599620 0.106122 30 6 0 -0.774684 10.932355 0.847065 31 6 0 -0.898558 10.457799 2.141587 32 1 0 4.043571 11.818134 5.970313 33 1 0 0.791567 12.526492 3.469931 34 1 0 0.903496 7.945409 5.320763 35 1 0 -2.219743 8.957841 4.136477 36 1 0 -2.757847 7.021877 8.946072 37 1 0 -1.011520 6.824795 10.486042 38 1 0 0.658314 5.824497 11.985788 39 1 0 3.169827 4.939761 8.604838 40 1 0 1.475177 5.923834 7.097984 41 1 0 1.961445 8.704611 2.430800 42 1 0 0.486371 10.952928 -0.909183 43 1 0 -1.557805 11.555751 0.432562 44 1 0 -0.946207 11.045196 4.901488 45 1 0 -0.209526 10.061807 6.178129 46 1 0 -0.495557 6.482486 3.614879 47 1 0 -2.271309 6.503943 3.600401 48 1 0 -1.365781 7.427412 2.390399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904806 0.000000 3 F 8.728042 5.419684 0.000000 4 O 4.648944 4.244141 4.790166 0.000000 5 N 5.472447 3.864952 5.515097 2.844028 0.000000 6 N 5.995229 5.174472 6.090199 3.092109 1.352380 7 N 7.661147 5.272453 5.430366 4.465708 2.190572 8 N 2.553167 5.243561 7.420865 2.763862 4.376299 9 N 9.348782 12.642674 13.124702 8.979307 10.106084 10 C 7.270360 5.812533 5.994896 4.048754 2.083860 11 C 6.607152 3.968115 5.093266 3.781589 1.344115 12 C 4.096673 3.020759 5.802677 2.419226 1.447745 13 C 4.035649 2.883882 4.879548 1.404587 2.488632 14 C 2.848938 2.997796 5.891278 2.441417 3.846315 15 C 3.717504 3.808601 5.631647 2.954279 5.045754 16 C 1.733177 4.215308 7.178858 2.944116 4.280476 17 C 1.717959 6.319056 9.539056 4.984857 5.940728 18 C 2.539570 6.326933 8.790128 4.077376 5.343993 19 C 8.191499 11.531623 12.231815 7.950363 9.115043 20 C 3.986026 7.607174 9.481555 4.743993 6.036728 21 C 4.704250 8.680107 10.819444 6.053800 7.005954 22 C 6.078566 9.902242 11.609923 6.934556 7.904411 23 C 6.760539 10.171822 11.194908 6.736250 7.952210 24 C 6.292495 9.279465 9.908146 5.590452 7.113210 25 C 4.975476 7.966897 8.980317 4.462073 6.106886 26 C 5.265424 2.373794 3.622843 2.358986 2.975715 27 C 6.429461 3.622328 2.346950 2.646537 3.596583 28 C 7.599855 4.074694 1.344998 4.030791 4.595659 29 C 7.843848 3.614720 2.351675 4.944475 5.068285 30 C 6.924232 2.342222 3.608294 4.796070 4.646221 31 C 5.600369 1.354546 4.065421 3.685218 3.637149 32 H 8.071352 6.887324 6.619626 4.774771 3.125462 33 H 6.764600 3.341594 4.900779 4.262284 2.133108 34 H 4.126036 4.781530 5.735907 0.974340 3.240730 35 H 2.849036 2.275557 6.231010 3.357559 4.114448 36 H 2.453802 7.229885 10.617929 6.047402 6.866043 37 H 4.432319 8.684433 11.342716 6.555244 7.252478 38 H 6.777210 10.756604 12.649068 7.951374 8.742112 39 H 7.114935 9.724458 9.752569 5.779478 7.445166 40 H 4.914984 7.361235 7.988374 3.626937 5.631239 41 H 6.571638 4.511151 2.586991 2.248055 3.719145 42 H 8.878003 4.500829 2.596724 5.987927 6.030180 43 H 7.363695 2.555126 4.506610 5.765482 5.379586 44 H 4.130594 2.333355 6.147193 3.360626 2.075293 45 H 3.542669 3.868201 6.737235 2.709018 2.046100 46 H 4.208079 4.651928 5.516823 2.616565 5.170676 47 H 3.466854 4.384181 6.609481 3.938747 5.954756 48 H 4.613051 3.474088 4.914551 3.348772 5.237432 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474786 6.433343 0.000000 9 N 9.130826 11.230323 7.624192 0.000000 10 C 1.320069 1.359433 5.761406 9.920543 0.000000 11 C 2.203366 1.321606 5.650710 11.285492 2.088328 12 C 2.438511 3.602079 3.345594 9.962123 3.475264 13 C 3.300243 4.376255 2.955431 9.966887 4.273065 14 C 4.630805 5.868248 2.474269 10.036432 5.727074 15 C 5.748470 6.878943 3.182294 10.375212 6.761434 16 C 4.758302 6.437525 1.302992 8.884971 6.017153 17 C 6.086075 8.072988 2.305155 7.760268 7.404133 18 C 5.283119 7.386460 1.379653 6.861998 6.590371 19 C 8.208788 10.364007 6.481946 1.159884 9.083530 20 C 5.647987 7.875305 2.463313 5.387413 6.879315 21 C 6.533342 8.784061 3.726332 4.831211 7.726762 22 C 7.240627 9.496116 4.871022 3.508728 8.328565 23 C 7.164234 9.380284 5.079476 2.595288 8.158034 24 C 6.364377 8.532353 4.247540 3.509192 7.355959 25 C 5.555170 7.740893 2.868496 4.831935 6.676185 26 C 3.991742 4.275213 4.420366 11.307551 4.588465 27 C 4.331338 4.331805 5.187077 11.480920 4.663635 28 C 5.392786 4.860781 6.538126 12.795315 5.473888 29 C 6.086688 5.317278 7.208603 13.880572 6.151022 30 C 5.850861 5.267358 6.681781 13.746688 6.093965 31 C 4.871891 4.764846 5.351154 12.525485 5.361344 32 H 2.099326 2.151408 6.395716 9.641697 1.080851 33 H 3.231527 2.148848 6.124359 12.221422 3.147915 34 H 3.268615 5.018772 1.925050 8.128763 4.392101 35 H 5.106485 6.100361 3.316499 10.930586 6.141471 36 H 6.958034 8.970892 3.347957 7.718774 8.265234 37 H 6.899008 9.103600 4.065844 5.634868 8.117450 38 H 8.059209 10.298385 5.827806 3.491478 9.117176 39 H 6.625082 8.680642 4.887629 3.492252 7.494781 40 H 5.167036 7.238319 2.525572 5.645412 6.258625 41 H 4.124482 4.412660 4.937266 10.679792 4.471647 42 H 7.022639 6.023915 8.283297 14.883014 6.958526 43 H 6.650012 5.944206 7.440655 14.656568 6.867293 44 H 3.262975 3.968438 4.036629 10.874795 4.125008 45 H 2.523286 4.196300 2.737738 9.113227 3.756726 46 H 5.645608 6.911112 3.002240 9.651551 6.643908 47 H 6.656584 7.875531 3.486597 10.576558 7.732614 48 H 6.074320 6.860838 4.184796 11.331456 6.938494 11 12 13 14 15 11 C 0.000000 12 C 2.522568 0.000000 13 C 3.346393 1.553546 0.000000 14 C 4.760420 2.549201 1.563819 0.000000 15 C 5.839298 3.921306 2.560311 1.535512 0.000000 16 C 5.443242 2.968119 2.521190 1.506492 2.487509 17 C 7.221225 4.775155 4.810187 3.917122 4.683808 18 C 6.669092 4.355440 4.256085 3.668844 4.359596 19 C 10.331533 8.891717 8.888464 8.909199 9.277129 20 C 7.373534 5.318878 5.260987 4.931336 5.495078 21 C 8.342103 6.338810 6.491712 6.137487 6.787057 22 C 9.213098 7.410310 7.553690 7.333943 7.902539 23 C 9.216736 7.603573 7.587290 7.527977 7.942567 24 C 8.349814 6.779884 6.569339 6.589113 6.879329 25 C 7.385504 5.594756 5.321846 5.229763 5.568226 26 C 3.218260 2.512428 1.526219 2.538110 3.003418 27 C 3.606641 3.567862 2.533203 3.629278 3.682287 28 C 4.237926 4.702631 3.806471 4.778934 4.684798 29 C 4.539276 5.064509 4.351079 5.133796 5.125857 30 C 4.231288 4.383475 3.849078 4.427577 4.658453 31 C 3.574345 3.107896 2.562980 3.125061 3.624736 32 H 3.132009 4.461951 5.200739 6.636709 7.615964 33 H 1.080478 2.854635 3.539586 4.812697 5.838392 34 H 4.377214 2.655975 1.924559 2.487324 3.075003 35 H 4.871903 2.749842 2.166456 1.092095 2.154432 36 H 8.145155 5.733168 5.869216 4.953783 5.683694 37 H 8.580097 6.488251 6.781064 6.303479 7.066995 38 H 10.040674 8.262589 8.510049 8.263285 8.882889 39 H 8.603563 7.243074 6.913996 7.064326 7.216398 40 H 6.853269 5.129395 4.619031 4.608392 4.789623 41 H 3.914631 3.808109 2.725557 3.871227 3.833221 42 H 5.362760 6.109105 5.433938 6.185423 6.093668 43 H 4.885610 5.066547 4.698361 5.102147 5.371418 44 H 2.733037 1.090349 2.190364 2.807518 4.226491 45 H 3.308906 1.090302 2.180519 2.762160 4.198940 46 H 6.024328 4.220766 2.781989 2.169597 1.092042 47 H 6.795196 4.715244 3.510871 2.171441 1.092336 48 H 5.800372 4.242301 2.824938 2.173966 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431254 0.000000 18 C 2.226545 1.366002 0.000000 19 C 7.734819 6.613616 5.702118 0.000000 20 C 3.596570 2.537511 1.474670 4.227529 0.000000 21 C 4.716913 3.034766 2.503545 3.719545 1.400269 22 C 5.972898 4.411626 3.775456 2.453531 2.420888 23 C 6.316405 5.202692 4.266721 1.435404 2.792125 24 C 5.538517 4.939385 3.764817 2.453743 2.421045 25 C 4.155919 3.756661 2.486871 3.720027 1.399889 26 C 3.866648 6.243159 5.748437 10.258354 6.749371 27 C 4.882150 7.240776 6.554691 10.497603 7.363675 28 C 6.137808 8.534658 7.908726 11.833384 8.745179 29 C 6.585751 8.991484 8.551224 12.879109 9.539024 30 C 5.874238 8.214338 7.955346 12.693665 9.079823 31 C 4.527865 6.848540 6.598271 11.451035 7.747292 32 H 6.813546 8.024062 7.121827 8.899951 7.202333 33 H 5.697499 7.608723 7.193650 11.236210 8.050430 34 H 2.452055 4.194333 3.174568 7.071613 3.771609 35 H 2.120071 4.267400 4.329149 9.789927 5.699092 36 H 3.489645 1.079785 2.208834 6.611467 2.940146 37 H 4.822888 2.753584 2.729260 4.584687 2.161174 38 H 6.859445 5.077069 4.648566 2.675460 3.403655 39 H 6.179942 5.875697 4.633375 2.675792 3.403999 40 H 3.778791 4.023070 2.686567 4.593502 2.150979 41 H 4.904056 7.143265 6.283149 9.739577 6.905056 42 H 7.650921 10.059278 9.629051 13.897730 10.610908 43 H 6.517877 8.773538 8.654979 13.585543 9.854541 44 H 3.355962 5.095533 4.951081 9.787738 6.059372 45 H 2.579896 3.931485 3.509475 8.029869 4.423665 46 H 2.771862 4.805576 4.202308 8.590541 5.102830 47 H 2.697334 4.500777 4.416624 9.468624 5.611698 48 H 3.440340 5.716318 5.412419 10.249668 6.538451 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407624 1.399711 0.000000 24 C 2.789322 2.426806 1.399171 0.000000 25 C 2.414447 2.789200 2.407534 1.386111 0.000000 26 C 8.005751 9.042230 8.997710 7.904368 6.702262 27 C 8.678593 9.580746 9.337071 8.131213 7.056146 28 C 10.061791 10.964030 10.697538 9.471512 8.420881 29 C 10.818204 11.820134 11.680493 10.509912 9.377771 30 C 10.293830 11.396324 11.419287 10.342810 9.121015 31 C 8.937383 10.064329 10.147509 9.121691 7.867471 32 H 7.961109 8.394959 8.118953 7.369667 6.881095 33 H 9.047436 10.006049 10.068756 9.184287 8.136629 34 H 5.091149 5.977904 5.817877 4.708812 3.526248 35 H 6.793403 8.061468 8.385651 7.534651 6.162429 36 H 2.942702 4.262065 5.272478 5.281640 4.281413 37 H 1.084386 2.133366 3.385664 3.873474 3.402035 38 H 2.146800 1.083856 2.157660 3.408602 3.873031 39 H 3.873295 3.408712 2.157106 1.083980 2.147611 40 H 3.395746 3.872748 3.390704 2.142392 1.083565 41 H 8.238649 9.025869 8.650262 7.391659 6.418442 42 H 11.896196 12.886976 12.719317 11.529080 10.418875 43 H 11.021571 12.176240 12.282542 11.252384 9.997842 44 H 6.996754 8.149074 8.469348 7.717468 6.493307 45 H 5.342029 6.429338 6.724709 6.024351 4.851705 46 H 6.461548 7.448748 7.319154 6.159550 4.928056 47 H 6.816964 7.974627 8.117601 7.145215 5.828812 48 H 7.844064 8.946236 8.938078 7.824733 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405784 1.385301 0.000000 29 C 2.825259 2.428929 1.384944 0.000000 30 C 2.443038 2.785961 2.380692 1.390396 0.000000 31 C 1.394886 2.378949 2.720460 2.394086 1.384317 32 H 5.558313 5.490838 6.267571 7.034761 7.088571 33 H 3.050827 3.546090 3.920877 3.901241 3.445844 34 H 3.196750 3.609224 4.993547 5.877029 5.634901 35 H 2.758598 4.040311 4.998831 5.055923 4.099650 36 H 7.296832 8.315986 9.604842 10.031319 9.209706 37 H 8.304601 9.118166 10.487011 11.129068 10.480363 38 H 10.013570 10.596907 11.981083 12.807068 12.337538 39 H 8.131300 8.173685 9.460895 10.592079 10.566617 40 H 5.897843 6.136925 7.479906 8.485669 8.319925 41 H 2.146077 1.081634 2.145954 3.402894 3.867487 42 H 3.908242 3.404936 2.147756 1.083164 2.162196 43 H 3.410145 3.868850 3.377217 2.162177 1.083381 44 H 2.753052 3.993416 4.929065 4.988398 4.059618 45 H 3.461372 4.469064 5.690017 6.121753 5.431160 46 H 3.332318 3.678333 4.770384 5.475727 5.247861 47 H 4.010072 4.742974 5.666565 5.989641 5.425088 48 H 2.668694 3.206002 3.956582 4.270575 3.875036 31 32 33 34 35 31 C 0.000000 32 H 6.397991 0.000000 33 H 2.983372 4.162836 0.000000 34 H 4.434711 5.027920 4.942108 0.000000 35 H 2.824003 7.125540 4.716730 3.490297 0.000000 36 H 7.846243 8.838467 8.537403 5.234616 5.212458 37 H 9.101725 8.418978 9.218800 5.621670 6.806369 38 H 10.990888 9.141640 10.837634 6.998638 8.928199 39 H 9.422001 7.417288 9.464770 4.995531 8.072093 40 H 7.124418 6.527715 7.564733 2.751745 5.623892 41 H 3.367035 5.153390 4.129792 3.169784 4.522808 42 H 3.386795 7.792926 4.663248 6.930468 6.063177 43 H 2.135620 7.881049 3.960745 6.556454 4.572340 44 H 2.822120 5.161173 2.695080 3.633989 2.562066 45 H 4.114031 4.606159 3.796208 2.540283 3.070514 46 H 4.258652 7.390595 6.181238 2.647175 3.061416 47 H 4.432332 8.586898 6.757909 3.888040 2.512300 48 H 3.076272 7.832963 5.640936 3.742322 2.473915 36 37 38 39 40 36 H 0.000000 37 H 2.336665 0.000000 38 H 4.726917 2.457271 0.000000 39 H 6.291976 4.957414 4.303636 0.000000 40 H 4.747591 4.298178 4.956587 2.472013 0.000000 41 H 8.219007 8.789719 10.064343 7.331646 5.454520 42 H 11.095232 12.212137 13.878423 11.570467 9.507063 43 H 9.719875 11.124425 13.085698 11.528570 9.238254 44 H 5.985632 7.000235 8.945249 8.242140 6.075858 45 H 4.837006 5.447894 7.241329 6.598810 4.561489 46 H 5.816401 6.899005 8.475640 6.380810 4.040781 47 H 5.392696 7.007286 8.908369 7.556257 5.158079 48 H 6.714102 8.125767 9.936689 8.085753 5.700276 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950462 2.518398 0.000000 44 H 4.476280 5.985373 4.539386 0.000000 45 H 4.538455 7.176932 6.087797 1.771882 0.000000 46 H 3.518059 6.435540 6.082231 4.762013 4.411758 47 H 4.911936 6.909025 6.005420 4.906292 4.853250 48 H 3.564169 5.171747 4.573094 4.423796 4.756455 46 47 48 46 H 0.000000 47 H 1.775941 0.000000 48 H 1.774691 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318870 0.0729709 0.0655481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4693288916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4268719267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000151 -0.000072 0.000060 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3632 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000001062 0.000004997 0.000001168 2 9 -0.000001691 0.000003776 0.000000798 3 9 -0.000004054 0.000001253 0.000000386 4 8 -0.000005147 0.000000154 -0.000003970 5 7 0.000007344 0.000004226 -0.000001138 6 7 -0.000004299 0.000001227 -0.000000734 7 7 -0.000004020 0.000003929 -0.000002444 8 7 0.000000315 -0.000000666 0.000000052 9 7 -0.000007050 -0.000000154 -0.000007741 10 6 0.000002384 -0.000008344 -0.000000823 11 6 0.000005081 -0.000004406 0.000002564 12 6 0.000000118 -0.000001312 -0.000001442 13 6 0.000004001 -0.000002735 0.000001895 14 6 0.000007333 0.000001487 0.000006092 15 6 -0.000002818 0.000003177 -0.000002718 16 6 -0.000004972 0.000000670 -0.000007333 17 6 0.000004582 -0.000002918 0.000004986 18 6 -0.000000700 0.000000707 0.000005255 19 6 0.000009324 -0.000005706 0.000003911 20 6 -0.000001481 -0.000001639 0.000000259 21 6 0.000000081 0.000004486 -0.000000153 22 6 0.000003082 -0.000003458 -0.000002016 23 6 -0.000001921 -0.000000924 -0.000003682 24 6 0.000000768 -0.000000130 0.000003621 25 6 -0.000005817 -0.000004565 -0.000002120 26 6 -0.000002233 -0.000002608 0.000004102 27 6 0.000004402 -0.000001031 -0.000007667 28 6 -0.000005205 0.000002264 -0.000000025 29 6 0.000002744 -0.000002298 0.000000132 30 6 0.000001827 -0.000000820 -0.000000967 31 6 -0.000000640 0.000003423 0.000002343 32 1 0.000001629 -0.000000951 -0.000002085 33 1 0.000006243 0.000001833 0.000001869 34 1 -0.000003854 0.000002434 -0.000001959 35 1 0.000000484 0.000001939 0.000002847 36 1 0.000001900 0.000001356 0.000001026 37 1 -0.000001591 0.000000919 0.000000132 38 1 0.000000386 -0.000001608 0.000000817 39 1 -0.000000194 -0.000003190 -0.000001023 40 1 0.000000956 0.000001243 -0.000002969 41 1 -0.000001711 -0.000001442 0.000001584 42 1 -0.000000834 0.000000621 0.000002147 43 1 0.000000009 0.000002470 0.000000833 44 1 -0.000000188 0.000004200 0.000001523 45 1 0.000002673 -0.000001557 0.000002978 46 1 -0.000002473 0.000001247 0.000000942 47 1 -0.000002446 0.000000090 0.000000073 48 1 -0.000001263 -0.000001669 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009324 RMS 0.000003166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009467 RMS 0.000002176 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 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 3.51D-09 DEPred=-6.43D-11 R=-5.45D+01 Trust test=-5.45D+01 RLast= 7.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00109 0.00197 0.00306 0.00334 Eigenvalues --- 0.00399 0.00542 0.00764 0.00914 0.01208 Eigenvalues --- 0.01264 0.01501 0.01579 0.01630 0.01754 Eigenvalues --- 0.01888 0.01952 0.01990 0.02032 0.02093 Eigenvalues --- 0.02148 0.02162 0.02173 0.02218 0.02259 Eigenvalues --- 0.02304 0.02363 0.02420 0.02620 0.02685 Eigenvalues --- 0.02850 0.03240 0.03420 0.03775 0.04122 Eigenvalues --- 0.04264 0.04549 0.04656 0.05043 0.05300 Eigenvalues --- 0.05421 0.05475 0.05670 0.05723 0.06477 Eigenvalues --- 0.07311 0.07484 0.07594 0.08224 0.09145 Eigenvalues --- 0.10497 0.11513 0.11853 0.12659 0.13676 Eigenvalues --- 0.13967 0.14286 0.14592 0.14751 0.15033 Eigenvalues --- 0.15263 0.15424 0.15662 0.15825 0.16314 Eigenvalues --- 0.16766 0.17825 0.18030 0.18822 0.19063 Eigenvalues --- 0.19604 0.20010 0.20448 0.21211 0.21727 Eigenvalues --- 0.22003 0.22324 0.22426 0.22772 0.23443 Eigenvalues --- 0.23551 0.23624 0.24326 0.24987 0.25408 Eigenvalues --- 0.26830 0.27542 0.28437 0.28633 0.28827 Eigenvalues --- 0.30267 0.31341 0.31624 0.32596 0.33660 Eigenvalues --- 0.33991 0.34202 0.34474 0.34643 0.34766 Eigenvalues --- 0.34900 0.35254 0.35386 0.35478 0.35487 Eigenvalues --- 0.35586 0.35658 0.35810 0.36067 0.36188 Eigenvalues --- 0.36408 0.37084 0.37486 0.37989 0.39270 Eigenvalues --- 0.40451 0.41831 0.42117 0.42655 0.43015 Eigenvalues --- 0.44468 0.45150 0.45611 0.46584 0.47300 Eigenvalues --- 0.47719 0.47970 0.48752 0.49829 0.50741 Eigenvalues --- 0.51069 0.51482 0.52990 0.55344 0.58210 Eigenvalues --- 0.60923 0.61962 1.27149 Eigenvalue 1 is 6.21D-08 Eigenvector: D38 D35 D64 D66 D32 1 -0.19966 -0.19817 0.17959 0.17724 -0.17597 D59 D36 D33 D56 D63 1 -0.16758 -0.16398 -0.16249 -0.16022 0.15843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-2.23196509D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00867 0.62029 0.14027 0.17521 0.05556 Iteration 1 RMS(Cart)= 0.00016845 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 3.27523 0.00000 0.00001 0.00001 0.00001 3.27524 R2 3.24647 0.00001 0.00002 0.00000 0.00002 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00001 2.55973 R4 2.54168 0.00000 0.00000 0.00000 -0.00001 2.54167 R5 2.65428 -0.00001 -0.00002 0.00000 -0.00002 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55563 -0.00001 -0.00001 0.00000 -0.00001 2.55562 R8 2.54001 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73584 0.00000 0.00001 -0.00001 0.00000 2.73584 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00001 0.00000 0.00000 2.56896 R12 2.49747 -0.00001 -0.00001 0.00000 -0.00001 2.49746 R13 2.46230 0.00000 0.00001 0.00000 0.00001 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 -0.00001 -0.00001 0.00000 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88414 0.00000 -0.00001 0.00001 0.00000 2.88413 R23 2.90170 0.00001 0.00001 0.00000 0.00001 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 0.00000 -0.00001 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 -0.00001 0.00000 -0.00001 2.78672 R32 2.71252 0.00000 0.00001 -0.00001 0.00000 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04919 0.00000 0.00001 0.00000 0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 -0.00001 0.00000 -0.00001 2.64404 R40 2.61937 0.00000 0.00001 0.00000 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63381 0.00000 0.00001 0.00000 0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00001 2.63596 R45 2.61784 0.00000 -0.00001 0.00001 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 -0.00001 -0.00001 0.00000 -0.00002 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 -0.00001 -0.00002 -0.00001 -0.00003 1.86041 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11323 -0.00001 -0.00002 0.00001 -0.00002 2.11322 A5 2.25528 0.00001 0.00003 0.00000 0.00003 2.25531 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00887 0.00000 0.00000 0.00000 -0.00001 2.00886 A10 2.12278 0.00000 0.00002 0.00000 0.00001 2.12279 A11 2.15152 0.00000 -0.00001 0.00001 -0.00001 2.15152 A12 1.92892 0.00000 0.00001 0.00000 0.00000 1.92893 A13 2.14435 0.00000 0.00003 -0.00001 0.00002 2.14437 A14 2.20989 -0.00001 -0.00004 0.00001 -0.00003 2.20986 A15 1.95447 0.00001 0.00002 0.00000 0.00002 1.95449 A16 1.90045 0.00000 -0.00001 0.00000 -0.00001 1.90045 A17 1.86049 0.00000 -0.00002 0.00000 -0.00002 1.86046 A18 1.93139 0.00000 0.00003 -0.00001 0.00002 1.93141 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91788 A20 1.89702 0.00000 0.00001 0.00000 0.00001 1.89703 A21 1.91344 0.00000 0.00001 0.00001 0.00002 1.91346 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 -0.00001 0.00000 -0.00001 1.91494 A25 1.90812 0.00000 0.00001 -0.00001 0.00000 1.90812 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92756 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 -0.00001 0.00001 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90216 0.00000 0.00001 -0.00001 0.00001 1.90216 A32 1.88998 0.00000 -0.00001 0.00000 0.00000 1.88997 A33 1.92296 0.00000 -0.00002 0.00000 -0.00002 1.92294 A34 1.92520 0.00000 0.00001 0.00000 0.00001 1.92521 A35 1.92876 0.00001 0.00004 0.00000 0.00003 1.92879 A36 1.89864 0.00000 -0.00001 0.00000 -0.00002 1.89862 A37 1.89675 0.00000 -0.00001 0.00001 0.00000 1.89675 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98481 0.00000 -0.00001 0.00000 -0.00001 1.98480 A40 2.14650 0.00001 0.00004 0.00000 0.00004 2.14654 A41 2.15178 0.00000 -0.00003 0.00001 -0.00002 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 -0.00001 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00001 0.00002 2.08177 A47 2.20844 0.00000 -0.00001 -0.00001 -0.00002 2.20842 A48 2.11335 0.00000 0.00000 0.00000 -0.00001 2.11334 A49 2.09043 0.00000 -0.00001 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10630 0.00000 -0.00001 0.00000 -0.00001 2.10629 A52 2.10034 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07641 0.00000 0.00001 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09279 0.00000 -0.00001 0.00000 -0.00001 2.09278 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09582 0.00000 -0.00001 0.00000 -0.00001 2.09581 A62 2.09955 0.00000 0.00001 0.00000 0.00000 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 -0.00001 0.00000 -0.00001 2.09929 A67 2.13973 0.00001 0.00001 0.00000 0.00001 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08890 0.00000 -0.00002 0.00000 -0.00002 2.08888 A71 2.10124 0.00000 0.00002 0.00000 0.00002 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13830 0.00000 0.00001 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10266 0.00000 0.00000 0.00000 -0.00001 2.10265 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08165 0.00000 0.00001 0.00000 0.00000 2.08166 A79 2.11824 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08372 0.00000 0.00001 0.00000 0.00001 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14769 0.00000 -0.00001 0.00000 -0.00001 2.14768 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14179 0.00000 0.00002 0.00001 0.00003 3.14182 D1 0.00030 0.00000 -0.00002 0.00000 -0.00002 0.00028 D2 3.12749 0.00000 0.00008 0.00000 0.00008 3.12757 D3 0.00803 0.00000 0.00002 0.00001 0.00003 0.00806 D4 -3.11317 0.00000 0.00001 -0.00001 0.00000 -3.11317 D5 1.26602 0.00000 0.00006 0.00000 0.00006 1.26608 D6 -0.84730 0.00000 0.00007 0.00000 0.00007 -0.84723 D7 -2.94843 0.00000 0.00008 0.00000 0.00008 -2.94835 D8 0.00505 0.00000 -0.00002 0.00000 -0.00002 0.00503 D9 3.08671 0.00000 0.00006 0.00001 0.00007 3.08678 D10 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D11 -3.13997 0.00000 0.00003 -0.00002 0.00001 -3.13996 D12 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D49 -3.13846 0.00000 0.00005 0.00000 0.00005 -3.13841 D50 2.04356 0.00000 0.00005 0.00003 0.00008 2.04364 D51 -1.06627 0.00000 0.00007 0.00001 0.00008 -1.06620 D52 -2.13098 0.00000 0.00005 0.00002 0.00007 -2.13090 D53 1.04238 0.00000 0.00007 0.00000 0.00007 1.04245 D54 1.00713 0.00000 0.00010 -0.00002 0.00008 1.00721 D55 3.10357 0.00000 0.00008 -0.00003 0.00005 3.10362 D56 -1.08923 0.00000 0.00011 -0.00003 0.00008 -1.08916 D57 -1.13146 0.00000 0.00010 -0.00003 0.00008 -1.13139 D58 0.96497 0.00000 0.00008 -0.00003 0.00005 0.96502 D59 3.05536 0.00000 0.00011 -0.00003 0.00007 3.05543 D60 3.08510 0.00000 0.00010 -0.00002 0.00008 3.08518 D61 -1.10164 0.00000 0.00008 -0.00002 0.00005 -1.10159 D62 0.98874 0.00000 0.00011 -0.00003 0.00008 0.98882 D63 2.36998 0.00000 -0.00027 0.00002 -0.00025 2.36974 D64 -0.78739 0.00000 -0.00016 0.00003 -0.00013 -0.78752 D65 -1.76421 0.00000 -0.00026 0.00002 -0.00024 -1.76445 D66 1.36161 0.00000 -0.00016 0.00003 -0.00013 1.36148 D67 0.30994 0.00000 -0.00025 0.00001 -0.00024 0.30970 D68 -2.84743 0.00000 -0.00014 0.00002 -0.00012 -2.84755 D69 -0.01464 0.00000 -0.00002 -0.00001 -0.00003 -0.01466 D70 3.13763 0.00000 -0.00002 0.00000 -0.00003 3.13761 D71 3.10452 0.00000 -0.00001 0.00001 0.00000 3.10451 D72 -0.02640 0.00000 -0.00001 0.00001 0.00000 -0.02640 D73 2.83193 0.00000 -0.00003 -0.00001 -0.00004 2.83189 D74 -0.30744 0.00000 0.00000 0.00000 -0.00001 -0.30745 D75 -0.32083 0.00000 -0.00003 -0.00001 -0.00004 -0.32087 D76 2.82298 0.00000 0.00000 -0.00001 -0.00001 2.82298 D77 3.13269 0.00000 -0.00001 0.00000 -0.00001 3.13268 D78 -0.02741 0.00000 0.00003 0.00000 0.00003 -0.02739 D79 -0.01112 0.00000 -0.00003 -0.00001 -0.00003 -0.01115 D80 3.11197 0.00000 0.00001 0.00000 0.00000 3.11197 D81 -3.13629 0.00000 -0.00003 -0.00001 -0.00004 -3.13633 D82 -0.00135 0.00000 0.00004 0.00001 0.00005 -0.00130 D83 0.00748 0.00000 -0.00001 0.00000 -0.00001 0.00747 D84 -3.14076 0.00000 0.00007 0.00001 0.00008 -3.14068 D85 0.00724 0.00000 0.00004 0.00001 0.00005 0.00729 D86 3.13919 0.00000 0.00003 0.00000 0.00004 3.13923 D87 -3.11610 0.00000 0.00001 0.00001 0.00002 -3.11608 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13791 0.00000 -0.00001 -0.00002 -0.00004 3.13787 D90 0.00035 0.00000 -0.00001 -0.00001 -0.00002 0.00033 D91 0.00594 0.00000 -0.00001 -0.00002 -0.00002 0.00591 D92 -3.13162 0.00000 -0.00001 0.00000 -0.00001 -3.13163 D93 -3.14148 0.00000 -0.00003 0.00002 -0.00001 -3.14149 D94 0.00330 0.00000 -0.00001 0.00002 0.00001 0.00331 D95 -0.00393 0.00000 -0.00002 0.00000 -0.00002 -0.00395 D96 3.14085 0.00000 -0.00001 0.00000 0.00000 3.14085 D97 -0.00005 0.00000 0.00003 0.00001 0.00004 -0.00001 D98 -3.13496 0.00000 -0.00004 -0.00001 -0.00005 -3.13501 D99 3.13835 0.00000 0.00002 0.00000 0.00002 3.13837 D100 0.00343 0.00000 -0.00006 -0.00001 -0.00007 0.00336 D101 -3.10975 0.00000 0.00002 -0.00001 0.00001 -3.10974 D102 0.02730 0.00000 0.00001 -0.00001 0.00000 0.02730 D103 0.00178 0.00000 0.00001 0.00001 0.00002 0.00180 D104 3.13884 0.00000 0.00000 0.00001 0.00000 3.13884 D105 -0.02201 0.00000 -0.00002 0.00001 0.00000 -0.02202 D106 3.10883 0.00000 -0.00001 0.00001 0.00001 3.10884 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13914 0.00000 -0.00003 -0.00001 -0.00004 3.13910 D110 -0.00046 0.00000 -0.00002 -0.00001 -0.00002 -0.00048 D111 0.00212 0.00000 -0.00001 -0.00001 -0.00003 0.00209 D112 -3.13748 0.00000 0.00000 -0.00001 -0.00001 -3.13749 D113 -3.14041 0.00000 0.00002 0.00001 0.00002 -3.14038 D114 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14029 0.00000 -0.00001 0.00001 -0.00001 3.14028 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14117 0.00000 -0.00001 0.00000 -0.00002 3.14115 D119 -3.14041 0.00000 0.00003 0.00000 0.00003 -3.14038 D120 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00007 D121 3.13174 0.00000 -0.00001 0.00000 -0.00001 3.13174 D122 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000775 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-3.517437D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.928207 6.677949 2 9 0 -2.006126 10.812855 2.835749 3 9 0 2.412758 9.468032 0.000627 4 8 0 1.072923 8.393312 4.472249 5 7 0 1.117144 11.170481 5.083959 6 7 0 2.152930 10.907314 5.912698 7 7 0 2.697973 12.553019 4.460916 8 7 0 -0.511521 7.358195 6.486435 9 7 0 3.790107 4.280843 11.977716 10 6 0 3.071690 11.760923 5.500620 11 6 0 1.462212 12.146957 4.227176 12 6 0 -0.104712 10.396386 5.145714 13 6 0 -0.064391 9.169146 4.193995 14 6 0 -1.365333 8.319936 4.372668 15 6 0 -1.374389 7.104820 3.433929 16 6 0 -1.499582 7.859681 5.800834 17 6 0 -2.209205 7.235792 8.040982 18 6 0 -0.890976 7.006988 7.765541 19 6 0 2.997975 4.743261 11.267776 20 6 0 0.109646 6.428521 8.681386 21 6 0 -0.108256 6.397935 10.064261 22 6 0 0.833000 5.842870 10.916216 23 6 0 2.017533 5.315297 10.389204 24 6 0 2.251130 5.348028 9.010063 25 6 0 1.300390 5.901917 8.167084 26 6 0 0.062919 9.652263 2.751867 27 6 0 1.188388 9.324822 1.997769 28 6 0 1.313889 9.798771 0.702131 29 6 0 0.353896 10.599519 0.106093 30 6 0 -0.774594 10.932310 0.847010 31 6 0 -0.898506 10.457798 2.141546 32 1 0 4.043355 11.818435 5.970509 33 1 0 0.791449 12.526667 3.469994 34 1 0 0.903413 7.945396 5.320763 35 1 0 -2.219741 8.957786 4.136437 36 1 0 -2.757695 7.022233 8.946234 37 1 0 -1.011309 6.825106 10.486063 38 1 0 0.658490 5.824676 11.985778 39 1 0 3.169665 4.939351 8.604734 40 1 0 1.475040 5.923526 7.097902 41 1 0 1.961408 8.704478 2.430838 42 1 0 0.486498 10.952811 -0.909209 43 1 0 -1.557677 11.555739 0.432482 44 1 0 -0.946307 11.045178 4.901465 45 1 0 -0.209568 10.061807 6.178106 46 1 0 -0.495526 6.482426 3.614974 47 1 0 -2.271268 6.503891 3.600349 48 1 0 -1.365635 7.427302 2.390378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904830 0.000000 3 F 8.728028 5.419686 0.000000 4 O 4.648880 4.244157 4.790154 0.000000 5 N 5.472233 3.864863 5.515180 2.844085 0.000000 6 N 5.994990 5.174388 6.090289 3.092170 1.352375 7 N 7.660925 5.272370 5.430715 4.465879 2.190573 8 N 2.553168 5.243665 7.420817 2.763852 4.376416 9 N 9.348771 12.642748 13.124583 8.979283 10.106223 10 C 7.270122 5.812451 5.995120 4.048880 2.083862 11 C 6.606955 3.968030 5.093514 3.781727 1.344118 12 C 4.096472 3.020722 5.802708 2.419233 1.447747 13 C 4.035583 2.883912 4.879542 1.404574 2.488656 14 C 2.848972 2.997896 5.891250 2.441392 3.846328 15 C 3.717675 3.808731 5.631590 2.954261 5.045784 16 C 1.733184 4.215395 7.178829 2.944093 4.280486 17 C 1.717970 6.319104 9.539011 4.984784 5.940569 18 C 2.539576 6.327008 8.790067 4.077323 5.343978 19 C 8.191494 11.531699 12.231704 7.950339 9.115167 20 C 3.986026 7.607257 9.481483 4.743958 6.036781 21 C 4.704234 8.680139 10.819322 6.053702 7.005869 22 C 6.078551 9.902289 11.609802 6.934481 7.904391 23 C 6.760533 10.171906 11.194817 6.736232 7.952327 24 C 6.292501 9.279586 9.908102 5.590499 7.113450 25 C 4.975482 7.967026 8.980287 4.462129 6.107128 26 C 5.265388 2.373807 3.622845 2.358978 2.975741 27 C 6.429425 3.622343 2.346948 2.646525 3.596680 28 C 7.599839 4.074702 1.344994 4.030778 4.595728 29 C 7.843852 3.614724 2.351659 4.944458 5.068303 30 C 6.924249 2.342226 3.608280 4.796060 4.646196 31 C 5.600369 1.354550 4.065420 3.685215 3.637109 32 H 8.071106 6.887244 6.619874 4.774905 3.125463 33 H 6.764455 3.341533 4.901061 4.262437 2.133120 34 H 4.125923 4.781530 5.735886 0.974340 3.240823 35 H 2.849042 2.275676 6.230996 3.357534 4.114440 36 H 2.453815 7.229917 10.617881 6.047316 6.865822 37 H 4.432283 8.684418 11.342560 6.555094 7.252263 38 H 6.777188 10.756632 12.648926 7.951274 8.742030 39 H 7.114953 9.724611 9.752564 5.779585 7.445514 40 H 4.915007 7.361386 7.988375 3.627064 5.631571 41 H 6.571559 4.511156 2.587016 2.248019 3.719275 42 H 8.878016 4.500830 2.596699 5.987906 6.030187 43 H 7.363736 2.555126 4.506592 5.765476 5.379529 44 H 4.130352 2.333318 6.147269 3.360642 2.075292 45 H 3.542434 3.868210 6.737240 2.708987 2.046089 46 H 4.208184 4.652067 5.516834 2.616570 5.170734 47 H 3.467132 4.384300 6.609405 3.938748 5.954788 48 H 4.613247 3.474270 4.914442 3.348720 5.237458 6 7 8 9 10 6 N 0.000000 7 N 2.261214 0.000000 8 N 4.474898 6.433488 0.000000 9 N 9.130986 11.230492 7.624190 0.000000 10 C 1.320068 1.359435 5.761532 9.920711 0.000000 11 C 2.203359 1.321600 5.650850 11.285642 2.088325 12 C 2.438496 3.602091 3.345688 9.962216 3.475263 13 C 3.300255 4.376357 2.955461 9.966894 4.273124 14 C 4.630809 5.868324 2.474258 10.036414 5.727115 15 C 5.748499 6.879077 3.182222 10.375123 6.761519 16 C 4.758300 6.437566 1.302996 8.884974 6.017171 17 C 6.085876 8.072804 2.305152 7.760241 7.403925 18 C 5.283080 7.386444 1.379654 6.861984 6.590333 19 C 8.208928 10.364152 6.481950 1.159879 9.083673 20 C 5.648029 7.875359 2.463322 5.387403 6.879353 21 C 6.533217 8.783931 3.726333 4.831213 7.726611 22 C 7.240579 9.496058 4.871027 3.508731 8.328491 23 C 7.164362 9.380416 5.079484 2.595282 8.158162 24 C 6.364665 8.532660 4.247553 3.509174 7.356272 25 C 5.555455 7.741193 2.868510 4.831924 6.676488 26 C 3.991760 4.275364 4.420376 11.307536 4.588550 27 C 4.331431 4.332112 5.187045 11.480855 4.663838 28 C 5.392853 4.861073 6.538096 12.795234 5.474066 29 C 6.086701 5.317456 7.208598 13.880513 6.151112 30 C 5.850831 5.267422 6.681812 13.746677 6.093980 31 C 4.871849 4.764881 5.351201 12.525498 5.361341 32 H 2.099330 2.151404 6.395843 9.641886 1.080849 33 H 3.231523 2.148826 6.124520 12.221575 3.147905 34 H 3.268736 5.018961 1.925002 8.128775 4.392269 35 H 5.106468 6.100401 3.316503 10.930587 6.141483 36 H 6.957760 8.970617 3.347951 7.718732 8.264937 37 H 6.898731 9.103304 4.065833 5.634883 8.117131 38 H 8.059085 10.298234 5.827811 3.491492 9.117008 39 H 6.625510 8.681109 4.887651 3.492219 7.495264 40 H 5.167435 7.238745 2.525588 5.645399 6.259058 41 H 4.124624 4.413050 4.937178 10.679681 4.471929 42 H 7.022641 6.024079 8.283287 14.882938 6.958604 43 H 6.649950 5.944191 7.440709 14.656580 6.867253 44 H 3.262955 3.968431 4.036707 10.874888 4.124995 45 H 2.523236 4.196268 2.737838 9.113311 3.756679 46 H 5.645661 6.911306 3.002086 9.651377 6.644038 47 H 6.656622 7.875650 3.486550 10.576506 7.732698 48 H 6.074333 6.860977 4.184730 11.331325 6.938569 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346487 1.553549 0.000000 14 C 4.760490 2.549198 1.563819 0.000000 15 C 5.839408 3.921313 2.560319 1.535519 0.000000 16 C 5.443285 2.968116 2.521191 1.506492 2.487515 17 C 7.221077 4.775020 4.810134 3.917144 4.683910 18 C 6.669093 4.355424 4.256067 3.668847 4.359601 19 C 10.331666 8.891801 8.888471 8.909185 9.277052 20 C 7.373597 5.318917 5.260988 4.931336 5.495048 21 C 8.342013 6.338748 6.491653 6.137472 6.787053 22 C 9.213070 7.410297 7.553653 7.333931 7.902513 23 C 9.216862 7.603655 7.587304 7.527971 7.942505 24 C 8.350079 6.780051 6.569405 6.589118 6.879243 25 C 7.385769 5.594930 5.321922 5.229770 5.568140 26 C 3.218393 2.512434 1.526218 2.538108 3.003419 27 C 3.606893 3.567901 2.533199 3.629246 3.682226 28 C 4.238150 4.702660 3.806468 4.778914 4.684755 29 C 4.539411 5.064520 4.351077 5.133800 5.125853 30 C 4.231334 4.383471 3.849083 4.427610 4.658495 31 C 3.574367 3.107878 2.562990 3.125105 3.624800 32 H 3.132002 4.461947 5.200799 6.636753 7.616059 33 H 1.080475 2.854687 3.539716 4.812807 5.838542 34 H 4.377362 2.655995 1.924530 2.487242 3.074914 35 H 4.871942 2.749828 2.166453 1.092094 2.154441 36 H 8.144932 5.732990 5.869148 4.953808 5.683825 37 H 8.579864 6.488088 6.780951 6.303448 7.067013 38 H 10.040573 8.262534 8.509989 8.263270 8.882876 39 H 8.603952 7.243314 6.914109 7.064343 7.216295 40 H 6.853636 5.129633 4.619153 4.608406 4.789510 41 H 3.914931 3.808144 2.725527 3.871147 3.833098 42 H 5.362877 6.109111 5.433933 6.185428 6.093667 43 H 4.885588 5.066533 4.698373 5.102203 5.371494 44 H 2.733047 1.090353 2.190385 2.807517 4.226504 45 H 3.308901 1.090307 2.180509 2.762157 4.198939 46 H 6.024487 4.220781 2.782015 2.169588 1.092041 47 H 6.795290 4.715255 3.510883 2.171454 1.092338 48 H 5.800490 4.242318 2.824940 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226558 1.365997 0.000000 19 C 7.734827 6.613595 5.702109 0.000000 20 C 3.596584 2.537493 1.474666 4.227524 0.000000 21 C 4.716916 3.034740 2.503539 3.719552 1.400271 22 C 5.972905 4.411600 3.775449 2.453539 2.420887 23 C 6.316417 5.202668 4.266714 1.435403 2.792121 24 C 5.538536 4.939367 3.764812 2.453730 2.421042 25 C 4.155938 3.756644 2.486866 3.720023 1.399889 26 C 3.866647 6.243125 5.748419 10.258341 6.749362 27 C 4.882123 7.240725 6.554639 10.497540 7.363626 28 C 6.137790 8.534622 7.908681 11.833308 8.745130 29 C 6.585754 8.991473 8.551206 12.879055 9.539000 30 C 5.874268 8.214352 7.955361 12.693658 9.079837 31 C 4.527901 6.848547 6.598292 11.451051 7.747319 32 H 6.813565 8.023837 7.121782 8.900108 7.202367 33 H 5.697578 7.608627 7.193687 11.236350 8.050518 34 H 2.451978 4.194224 3.174488 7.071621 3.771573 35 H 2.120066 4.267417 4.329160 9.789932 5.699104 36 H 3.489657 1.079783 2.208826 6.611431 2.940117 37 H 4.822875 2.753550 2.729250 4.584704 2.161176 38 H 6.859449 5.077040 4.648559 2.675477 3.403654 39 H 6.179971 5.875687 4.633375 2.675766 3.404000 40 H 3.778817 4.023071 2.686571 4.593496 2.150987 41 H 4.903979 7.143162 6.283042 9.739466 6.904952 42 H 7.650924 10.059272 9.629031 13.897661 10.610878 43 H 6.517930 8.773579 8.655020 13.585559 9.854580 44 H 3.355945 5.095380 4.951057 9.787821 6.059403 45 H 2.579889 3.931312 3.509442 8.029944 4.423695 46 H 2.771813 4.805601 4.202232 8.590380 5.102712 47 H 2.697369 4.500972 4.416688 9.468589 5.611717 48 H 3.440363 5.716433 5.412424 10.249554 6.538409 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407627 1.399712 0.000000 24 C 2.789325 2.426804 1.399167 0.000000 25 C 2.414455 2.789205 2.407537 1.386114 0.000000 26 C 8.005688 9.042184 8.997705 7.904411 6.702313 27 C 8.678493 9.580657 9.337021 8.131210 7.056151 28 C 10.061692 10.963938 10.697478 9.471497 8.420878 29 C 10.818132 11.820067 11.680456 10.509915 9.377787 30 C 10.293798 11.396300 11.419294 10.342854 9.121069 31 C 8.937359 10.064318 10.147534 9.121758 7.867547 32 H 7.960935 8.394865 8.119089 7.370014 6.881422 33 H 9.047385 10.006052 10.068893 9.184545 8.136890 34 H 5.091058 5.977848 5.817884 4.708884 3.526321 35 H 6.793401 8.061472 8.385661 7.534670 6.162449 36 H 2.942663 4.262021 5.272438 5.281606 4.281383 37 H 1.084389 2.133377 3.385674 3.873479 3.402043 38 H 2.146800 1.083858 2.157664 3.408603 3.873038 39 H 3.873299 3.408709 2.157100 1.083982 2.147617 40 H 3.395758 3.872757 3.390710 2.142399 1.083569 41 H 8.238495 9.025727 8.650161 7.391610 6.418397 42 H 11.896119 12.886901 12.719267 11.529070 10.418879 43 H 11.021566 12.176242 12.282571 11.252447 9.997915 44 H 6.996689 8.149059 8.469425 7.717622 6.493462 45 H 5.341949 6.429313 6.724781 6.024510 4.851875 46 H 6.461456 7.448634 7.319006 6.159380 4.927881 47 H 6.817037 7.974668 8.117581 7.145145 5.828737 48 H 7.844047 8.946191 8.937987 7.824614 6.542539 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405787 1.385300 0.000000 29 C 2.825258 2.428923 1.384935 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394890 2.378956 2.720464 2.394089 1.384319 32 H 5.558401 5.491048 6.267761 7.034859 7.088589 33 H 3.051010 3.546381 3.921151 3.901434 3.445942 34 H 3.196725 3.609199 4.993521 5.876999 5.634876 35 H 2.758599 4.040291 4.998825 5.055943 4.099698 36 H 7.296787 8.315927 9.604800 10.031303 9.209713 37 H 8.304491 9.118025 10.486875 11.128960 10.480291 38 H 10.013502 10.596798 11.980971 12.806982 12.337495 39 H 8.131387 8.173726 9.460919 10.592117 10.566693 40 H 5.897930 6.136965 7.479932 8.485709 8.320001 41 H 2.146070 1.081635 2.145969 3.402897 3.867486 42 H 3.908238 3.404925 2.147743 1.083161 2.162193 43 H 3.410147 3.868848 3.377209 2.162174 1.083382 44 H 2.753093 3.993494 4.929140 4.988459 4.059659 45 H 3.461371 4.469076 5.690027 6.121761 5.431170 46 H 3.332369 3.678333 4.770407 5.475784 5.247949 47 H 4.010062 4.742903 5.666503 5.989614 5.425108 48 H 2.668687 3.205894 3.956501 4.270562 3.875099 31 32 33 34 35 31 C 0.000000 32 H 6.397990 0.000000 33 H 2.983445 4.162819 0.000000 34 H 4.434692 5.028104 4.942259 0.000000 35 H 2.824055 7.125552 4.716812 3.490222 0.000000 36 H 7.846239 8.838142 8.537237 5.234499 5.212476 37 H 9.101656 8.418621 9.218620 5.621524 6.806349 38 H 10.990857 9.141439 10.837570 6.998561 8.928199 39 H 9.422105 7.417834 9.465137 4.995665 8.072124 40 H 7.124521 6.528185 7.565083 2.751897 5.623915 41 H 3.367035 5.153688 4.130107 3.169736 4.522746 42 H 3.386795 7.793013 4.663415 6.930434 6.063200 43 H 2.135622 7.881009 3.960754 6.556434 4.572413 44 H 2.822136 5.161154 2.695128 3.633995 2.562051 45 H 4.114032 4.606103 3.796240 2.540267 3.070516 46 H 4.258752 7.390736 6.181438 2.647079 3.061413 47 H 4.432376 8.586995 6.758036 3.887976 2.512298 48 H 3.076366 7.833042 5.641108 3.742213 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726869 2.457281 0.000000 39 H 6.291949 4.957420 4.303634 0.000000 40 H 4.747583 4.298188 4.956598 2.472022 0.000000 41 H 8.218897 8.789525 10.064181 7.331648 5.454515 42 H 11.095223 12.212027 13.878329 11.570488 9.507089 43 H 9.719911 11.124383 13.085683 11.528662 9.238345 44 H 5.985429 7.000069 8.945194 8.242363 6.076066 45 H 4.836785 5.447707 7.241260 6.599037 4.561721 46 H 5.816454 6.898937 8.475538 6.380627 4.040580 47 H 5.392937 7.007405 8.908435 7.556150 5.157957 48 H 6.714250 8.125780 9.936658 8.085608 5.700137 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950462 2.518394 0.000000 44 H 4.476347 5.985432 4.539411 0.000000 45 H 4.538446 7.176937 6.087809 1.771896 0.000000 46 H 3.517985 6.435600 6.082345 4.762034 4.411733 47 H 4.911811 6.909000 6.005477 4.906292 4.853267 48 H 3.563991 5.171739 4.573207 4.423846 4.756468 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774688 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318831 0.0729696 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4626832086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4202267014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000122 0.000057 -0.000043 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3668 3569. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000001813 0.000001027 0.000001118 2 9 0.000001264 0.000001208 0.000000455 3 9 -0.000000604 -0.000001500 -0.000001635 4 8 -0.000000242 0.000000250 0.000000310 5 7 0.000007461 0.000005941 -0.000002711 6 7 0.000001040 -0.000002531 0.000001179 7 7 0.000001939 0.000000682 -0.000002414 8 7 -0.000000152 0.000001020 -0.000001188 9 7 0.000001993 -0.000003837 -0.000000486 10 6 -0.000000546 -0.000003740 0.000000007 11 6 -0.000000415 -0.000005308 0.000001383 12 6 -0.000000633 -0.000002047 0.000001737 13 6 -0.000001968 0.000002792 -0.000002375 14 6 -0.000000448 -0.000000640 0.000000931 15 6 -0.000002333 0.000002032 0.000000883 16 6 -0.000000832 0.000001929 0.000002129 17 6 -0.000000298 0.000002705 -0.000000162 18 6 -0.000001767 -0.000000234 0.000001148 19 6 -0.000000882 -0.000003627 -0.000001492 20 6 0.000000833 0.000000059 -0.000000288 21 6 -0.000000173 -0.000000634 -0.000001835 22 6 0.000002387 -0.000001310 -0.000000386 23 6 -0.000002662 0.000000688 -0.000003368 24 6 -0.000000421 -0.000002299 -0.000000544 25 6 -0.000000845 -0.000000111 -0.000000327 26 6 -0.000000777 -0.000000828 0.000000104 27 6 -0.000000017 0.000000466 -0.000001754 28 6 -0.000001804 -0.000000296 0.000003793 29 6 -0.000001302 0.000001015 -0.000000948 30 6 -0.000000251 0.000001479 0.000001063 31 6 -0.000000669 0.000001620 0.000002134 32 1 0.000002924 -0.000002087 -0.000001148 33 1 0.000002663 0.000000734 0.000001065 34 1 0.000000719 -0.000001069 -0.000000071 35 1 -0.000000619 0.000002799 0.000001359 36 1 0.000000210 0.000001150 0.000001448 37 1 0.000000806 0.000000014 0.000000243 38 1 0.000001268 -0.000001111 -0.000000089 39 1 -0.000000817 -0.000002036 -0.000001438 40 1 -0.000001475 -0.000001258 -0.000000874 41 1 -0.000001106 -0.000000204 -0.000001008 42 1 -0.000001188 0.000001169 0.000000189 43 1 -0.000000068 0.000001752 0.000001007 44 1 0.000001888 0.000000415 0.000001601 45 1 0.000001252 0.000000477 0.000000232 46 1 -0.000001488 0.000000383 -0.000000248 47 1 -0.000002092 0.000002009 0.000000714 48 1 -0.000001562 0.000000891 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000001731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003908 RMS 0.000000692 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 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= -3.19D-09 DEPred=-3.52D-09 R= 9.08D-01 Trust test= 9.08D-01 RLast= 6.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00196 0.00244 0.00269 0.00362 Eigenvalues --- 0.00559 0.00609 0.00806 0.00970 0.01267 Eigenvalues --- 0.01360 0.01526 0.01615 0.01664 0.01828 Eigenvalues --- 0.01866 0.01971 0.02003 0.02046 0.02099 Eigenvalues --- 0.02150 0.02160 0.02191 0.02204 0.02244 Eigenvalues --- 0.02319 0.02356 0.02451 0.02607 0.02659 Eigenvalues --- 0.02881 0.03357 0.03495 0.03979 0.04243 Eigenvalues --- 0.04334 0.04555 0.04887 0.05230 0.05382 Eigenvalues --- 0.05431 0.05545 0.05675 0.06035 0.06336 Eigenvalues --- 0.07275 0.07538 0.07795 0.08485 0.09646 Eigenvalues --- 0.11374 0.11768 0.12686 0.12956 0.13932 Eigenvalues --- 0.14095 0.14513 0.14679 0.14876 0.15330 Eigenvalues --- 0.15430 0.15589 0.15750 0.16080 0.16564 Eigenvalues --- 0.17210 0.18157 0.18441 0.19263 0.19409 Eigenvalues --- 0.19960 0.20299 0.21190 0.21511 0.21871 Eigenvalues --- 0.22064 0.22323 0.22555 0.23002 0.23476 Eigenvalues --- 0.23720 0.24007 0.24438 0.24829 0.25595 Eigenvalues --- 0.27064 0.27315 0.27744 0.29196 0.29435 Eigenvalues --- 0.29935 0.31305 0.31948 0.32764 0.33410 Eigenvalues --- 0.33891 0.34228 0.34564 0.34712 0.34803 Eigenvalues --- 0.35125 0.35218 0.35313 0.35462 0.35505 Eigenvalues --- 0.35603 0.35637 0.36003 0.36027 0.36263 Eigenvalues --- 0.36733 0.36997 0.37699 0.38663 0.38866 Eigenvalues --- 0.39897 0.41587 0.42158 0.42848 0.43181 Eigenvalues --- 0.43897 0.44542 0.45240 0.46598 0.46905 Eigenvalues --- 0.47852 0.47996 0.48852 0.49663 0.50365 Eigenvalues --- 0.50593 0.51260 0.52802 0.55052 0.58745 Eigenvalues --- 0.59472 0.61993 1.27291 Eigenvalue 1 is 2.22D-06 Eigenvector: D19 D13 D17 D75 D73 1 -0.22229 0.20581 -0.20330 -0.20165 -0.19300 D55 D56 D67 D68 D58 1 -0.18611 -0.18279 -0.17885 -0.17153 -0.17092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-2.26102416D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01670 0.00995 0.61618 0.04725 0.30992 Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 -0.00001 0.00000 -0.00001 2.54000 R9 2.73584 0.00000 0.00001 0.00000 0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00001 0.00000 2.93579 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 -0.00001 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 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-3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.606396D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.928258 6.677964 2 9 0 -2.006140 10.812810 2.835737 3 9 0 2.412796 9.468084 0.000651 4 8 0 1.072936 8.393310 4.472241 5 7 0 1.117136 11.170490 5.083935 6 7 0 2.152939 10.907340 5.912660 7 7 0 2.697923 12.553051 4.460855 8 7 0 -0.511526 7.358199 6.486444 9 7 0 3.790074 4.280741 11.977687 10 6 0 3.071675 11.760963 5.500556 11 6 0 1.462166 12.146963 4.227143 12 6 0 -0.104707 10.396368 5.145720 13 6 0 -0.064390 9.169133 4.193990 14 6 0 -1.365326 8.319918 4.372670 15 6 0 -1.374367 7.104782 3.433961 16 6 0 -1.499582 7.859693 5.800845 17 6 0 -2.209205 7.235850 8.041002 18 6 0 -0.890983 7.007010 7.765555 19 6 0 2.997952 4.743193 11.267756 20 6 0 0.109639 6.428534 8.681395 21 6 0 -0.108255 6.397944 10.064271 22 6 0 0.833002 5.842868 10.916220 23 6 0 2.017520 5.315279 10.389196 24 6 0 2.251111 5.348012 9.010056 25 6 0 1.300374 5.901919 8.167085 26 6 0 0.062922 9.652252 2.751865 27 6 0 1.188407 9.324842 1.997779 28 6 0 1.313915 9.798805 0.702149 29 6 0 0.353916 10.599548 0.106107 30 6 0 -0.774588 10.932311 0.847016 31 6 0 -0.898508 10.457779 2.141544 32 1 0 4.043351 11.818493 5.970421 33 1 0 0.791382 12.526670 3.469981 34 1 0 0.903435 7.945386 5.320752 35 1 0 -2.219734 8.957764 4.136422 36 1 0 -2.757696 7.022313 8.946260 37 1 0 -1.011305 6.825119 10.486079 38 1 0 0.658501 5.824672 11.985784 39 1 0 3.169636 4.939317 8.604721 40 1 0 1.475011 5.923520 7.097901 41 1 0 1.961434 8.704509 2.430848 42 1 0 0.486524 10.952858 -0.909189 43 1 0 -1.557678 11.555728 0.432484 44 1 0 -0.946325 11.045143 4.901509 45 1 0 -0.209519 10.061782 6.178113 46 1 0 -0.495520 6.482376 3.615049 47 1 0 -2.271262 6.503874 3.600365 48 1 0 -1.365566 7.427236 2.390403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728039 5.419686 0.000000 4 O 4.648889 4.244153 4.790144 0.000000 5 N 5.472207 3.864865 5.515133 2.844090 0.000000 6 N 5.994985 5.174391 6.090224 3.092176 1.352376 7 N 7.660893 5.272348 5.430629 4.465888 2.190569 8 N 2.553167 5.243651 7.420835 2.763872 4.376430 9 N 9.348776 12.642755 13.124588 8.979297 10.106288 10 C 7.270109 5.812440 5.995029 4.048886 2.083856 11 C 6.606908 3.968012 5.093459 3.781729 1.344112 12 C 4.096432 3.020744 5.802695 2.419226 1.447751 13 C 4.035570 2.883906 4.879540 1.404577 2.488662 14 C 2.848971 2.997885 5.891269 2.441398 3.846333 15 C 3.717685 3.808737 5.631644 2.954255 5.045788 16 C 1.733180 4.215373 7.178849 2.944110 4.280485 17 C 1.717968 6.319071 9.539025 4.984799 5.940554 18 C 2.539573 6.326989 8.790084 4.077343 5.343987 19 C 8.191498 11.531701 12.231707 7.950350 9.115221 20 C 3.986026 7.607241 9.481493 4.743972 6.036797 21 C 4.704240 8.680133 10.819330 6.053718 7.005893 22 C 6.078559 9.902285 11.609805 6.934493 7.904419 23 C 6.760533 10.171894 11.194816 6.736236 7.952358 24 C 6.292499 9.279569 9.908103 5.590501 7.113478 25 C 4.975478 7.967004 8.980293 4.462133 6.107146 26 C 5.265377 2.373804 3.622845 2.358974 2.975729 27 C 6.429429 3.622340 2.346948 2.646516 3.596645 28 C 7.599842 4.074698 1.344996 4.030767 4.595682 29 C 7.843850 3.614723 2.351663 4.944452 5.068259 30 C 6.924233 2.342224 3.608283 4.796053 4.646163 31 C 5.600346 1.354547 4.065422 3.685210 3.637093 32 H 8.071108 6.887233 6.619764 4.774912 3.125460 33 H 6.764394 3.341514 4.901039 4.262448 2.133117 34 H 4.125945 4.781532 5.735874 0.974340 3.240841 35 H 2.849042 2.275653 6.231000 3.357537 4.114442 36 H 2.453814 7.229882 10.617895 6.047332 6.865803 37 H 4.432292 8.684417 11.342571 6.555115 7.252287 38 H 6.777201 10.756634 12.648929 7.951288 8.742061 39 H 7.114949 9.724595 9.752567 5.779586 7.445550 40 H 4.914996 7.361359 7.988387 3.627068 5.631592 41 H 6.571573 4.511154 2.587012 2.248012 3.719243 42 H 8.878017 4.500828 2.596707 5.987900 6.030138 43 H 7.363715 2.555126 4.506595 5.765471 5.379501 44 H 4.130262 2.333367 6.147293 3.360640 2.075298 45 H 3.542422 3.868251 6.737214 2.708964 2.046087 46 H 4.208173 4.652092 5.516940 2.616582 5.170754 47 H 3.467158 4.384275 6.609453 3.938756 5.954790 48 H 4.613273 3.474301 4.914468 3.348678 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474930 6.433511 0.000000 9 N 9.131077 11.230613 7.624188 0.000000 10 C 1.320068 1.359438 5.761566 9.920839 0.000000 11 C 2.203361 1.321600 5.650855 11.285722 2.088323 12 C 2.438494 3.602091 3.345671 9.962227 3.475260 13 C 3.300263 4.376356 2.955463 9.966906 4.273126 14 C 4.630822 5.868321 2.474251 10.036403 5.727120 15 C 5.748502 6.879076 3.182196 10.375062 6.761518 16 C 4.758315 6.437564 1.302995 8.884972 6.017182 17 C 6.085884 8.072793 2.305154 7.760252 7.403933 18 C 5.283110 7.386465 1.379655 6.861989 6.590368 19 C 8.209008 10.364256 6.481947 1.159880 9.083784 20 C 5.648068 7.875397 2.463317 5.387406 6.879404 21 C 6.533263 8.783977 3.726333 4.831219 7.726670 22 C 7.240630 9.496116 4.871026 3.508736 8.328561 23 C 7.164417 9.380486 5.079475 2.595287 8.158241 24 C 6.364717 8.532728 4.247544 3.509175 7.356348 25 C 5.555496 7.741243 2.868499 4.831926 6.676548 26 C 3.991746 4.275337 4.420379 11.307545 4.588524 27 C 4.331387 4.332056 5.187058 11.480862 4.663778 28 C 5.392794 4.860989 6.538109 12.795239 5.473983 29 C 6.086647 5.317365 7.208609 13.880523 6.151030 30 C 5.850793 5.267348 6.681813 13.746685 6.093917 31 C 4.871832 4.764839 5.351197 12.525506 5.361306 32 H 2.099332 2.151404 6.395890 9.642049 1.080850 33 H 3.231524 2.148819 6.124518 12.221643 3.147900 34 H 3.268759 5.018983 1.925030 8.128781 4.392292 35 H 5.106479 6.100385 3.316503 10.930589 6.141481 36 H 6.957765 8.970602 3.347954 7.718748 8.264941 37 H 6.898777 9.103346 4.065837 5.634891 8.117187 38 H 8.059137 10.298295 5.827813 3.491495 9.117080 39 H 6.625569 8.681191 4.887641 3.492215 7.495352 40 H 5.167480 7.238799 2.525572 5.645401 6.259121 41 H 4.124578 4.413005 4.937200 10.679690 4.471873 42 H 7.022580 6.023975 8.283301 14.882948 6.958510 43 H 6.649918 5.944120 7.440707 14.656589 6.867196 44 H 3.262951 3.968439 4.036661 10.874875 4.124994 45 H 2.523220 4.196263 2.737816 9.113299 3.756666 46 H 5.645675 6.911335 3.002038 9.651280 6.644057 47 H 6.656634 7.875645 3.486546 10.576466 7.732703 48 H 6.074314 6.860954 4.184699 11.331243 6.938541 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346482 1.553551 0.000000 14 C 4.760479 2.549199 1.563819 0.000000 15 C 5.839404 3.921313 2.560318 1.535517 0.000000 16 C 5.443268 2.968095 2.521189 1.506491 2.487511 17 C 7.221047 4.774981 4.810127 3.917141 4.683905 18 C 6.669092 4.355400 4.256068 3.668841 4.359579 19 C 10.331731 8.891805 8.888479 8.909173 9.276994 20 C 7.373610 5.318896 5.260986 4.931325 5.495012 21 C 8.342032 6.338734 6.491657 6.137469 6.787023 22 C 9.213100 7.410285 7.553656 7.333925 7.902475 23 C 9.216899 7.603641 7.587300 7.527954 7.942451 24 C 8.350115 6.780034 6.569399 6.589096 6.879184 25 C 7.385790 5.594906 5.321913 5.229748 5.568087 26 C 3.218370 2.512439 1.526216 2.538113 3.003441 27 C 3.606851 3.567891 2.533197 3.629261 3.682268 28 C 4.238090 4.702647 3.806464 4.778930 4.684807 29 C 4.539344 5.064515 4.351075 5.133817 5.125911 30 C 4.231277 4.383472 3.849079 4.427619 4.658540 31 C 3.574332 3.107888 2.562985 3.125107 3.624827 32 H 3.132000 4.461945 5.200803 6.636763 7.616060 33 H 1.080473 2.854692 3.539717 4.812796 5.838548 34 H 4.377375 2.655993 1.924536 2.487250 3.074895 35 H 4.871920 2.749837 2.166448 1.092096 2.154446 36 H 8.144896 5.732949 5.869140 4.953806 5.683823 37 H 8.579881 6.488079 6.780961 6.303453 7.066993 38 H 10.040605 8.262527 8.509997 8.263269 8.882844 39 H 8.603999 7.243301 6.914103 7.064319 7.216229 40 H 6.853660 5.129609 4.619141 4.608375 4.789446 41 H 3.914898 3.808130 2.725529 3.871165 3.833136 42 H 5.362804 6.109105 5.433932 6.185447 6.093730 43 H 4.885535 5.066541 4.698369 5.102209 5.371534 44 H 2.733057 1.090353 2.190390 2.807506 4.226507 45 H 3.308896 1.090307 2.180512 2.762174 4.198939 46 H 6.024511 4.220784 2.782033 2.169588 1.092042 47 H 6.795276 4.715251 3.510880 2.171449 1.092338 48 H 5.800474 4.242321 2.824923 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734823 6.613605 5.702113 0.000000 20 C 3.596578 2.537499 1.474667 4.227527 0.000000 21 C 4.716916 3.034748 2.503541 3.719556 1.400271 22 C 5.972904 4.411610 3.775452 2.453543 2.420888 23 C 6.316408 5.202674 4.266713 1.435408 2.792119 24 C 5.538526 4.939374 3.764813 2.453730 2.421042 25 C 4.155926 3.756650 2.486866 3.720024 1.399888 26 C 3.866648 6.243119 5.748420 10.258346 6.749361 27 C 4.882137 7.240732 6.554651 10.497545 7.363632 28 C 6.137803 8.534628 7.908692 11.833311 8.745135 29 C 6.585765 8.991475 8.551213 12.879062 9.539004 30 C 5.874268 8.214340 7.955358 12.693662 9.079833 31 C 4.527894 6.848529 6.598285 11.451054 7.747311 32 H 6.813586 8.023864 7.121835 8.900252 7.202439 33 H 5.697554 7.608583 7.193675 11.236403 8.050521 34 H 2.452004 4.194250 3.174516 7.071626 3.771588 35 H 2.120067 4.267417 4.329160 9.789933 5.699103 36 H 3.489655 1.079783 2.208826 6.611446 2.940126 37 H 4.822880 2.753555 2.729250 4.584711 2.161175 38 H 6.859453 5.077053 4.648564 2.675479 3.403657 39 H 6.179960 5.875693 4.633377 2.675761 3.404001 40 H 3.778799 4.023071 2.686568 4.593497 2.150985 41 H 4.904001 7.143180 6.283064 9.739473 6.904965 42 H 7.650938 10.059275 9.629041 13.897669 10.610884 43 H 6.517926 8.773561 8.655013 13.585563 9.854573 44 H 3.355890 5.095292 4.950994 9.787798 6.059347 45 H 2.579882 3.931284 3.509415 8.029926 4.423661 46 H 2.771795 4.805569 4.202182 8.590286 5.102644 47 H 2.697378 4.500989 4.416688 9.468554 5.611706 48 H 3.440363 5.716435 5.412401 10.249477 6.538366 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399166 0.000000 25 C 2.414455 2.789205 2.407535 1.386114 0.000000 26 C 8.005692 9.042185 8.997701 7.904404 6.702306 27 C 8.678500 9.580660 9.337019 8.131208 7.056152 28 C 10.061698 10.963939 10.697474 9.471495 8.420878 29 C 10.818138 11.820070 11.680454 10.509913 9.377786 30 C 10.293798 11.396299 11.419287 10.342846 9.121059 31 C 8.937358 10.064316 10.147527 9.121747 7.867534 32 H 7.961017 8.394961 8.119197 7.370117 6.881505 33 H 9.047392 10.006069 10.068919 9.184572 8.136903 34 H 5.091077 5.977859 5.817884 4.708879 3.526320 35 H 6.793410 8.061478 8.385655 7.534658 6.162434 36 H 2.942673 4.262036 5.272450 5.281620 4.281394 37 H 1.084389 2.133379 3.385674 3.873480 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873038 39 H 3.873299 3.408708 2.157097 1.083981 2.147619 40 H 3.395757 3.872756 3.390708 2.142400 1.083569 41 H 8.238507 9.025734 8.650164 7.391614 6.418405 42 H 11.896127 12.886905 12.719267 11.529071 10.418881 43 H 11.021565 12.176240 12.282564 11.252437 9.997904 44 H 6.996637 8.149013 8.469382 7.717581 6.493412 45 H 5.341927 6.429287 6.724746 6.024468 4.851829 46 H 6.461390 7.448559 7.318917 6.159290 4.927798 47 H 6.817031 7.974655 8.117552 7.145113 5.828711 48 H 7.844012 8.946143 8.937916 7.824534 6.542468 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825258 2.428924 1.384938 0.000000 30 C 2.443035 2.785957 2.380686 1.390395 0.000000 31 C 1.394888 2.378955 2.720463 2.394091 1.384319 32 H 5.558373 5.490982 6.267667 7.034766 7.088520 33 H 3.051004 3.546366 3.921120 3.901388 3.445894 34 H 3.196723 3.609191 4.993511 5.876995 5.634873 35 H 2.758592 4.040292 4.998825 5.055944 4.099692 36 H 7.296780 8.315934 9.604805 10.031303 9.209699 37 H 8.304499 9.118036 10.486884 11.128969 10.480295 38 H 10.013508 10.596803 11.980973 12.806987 12.337498 39 H 8.131381 8.173725 9.460918 10.592117 10.566686 40 H 5.897921 6.136968 7.479935 8.485710 8.319990 41 H 2.146070 1.081635 2.145965 3.402897 3.867485 42 H 3.908239 3.404928 2.147748 1.083161 2.162194 43 H 3.410145 3.868847 3.377209 2.162173 1.083382 44 H 2.753124 3.993515 4.929165 4.988493 4.059697 45 H 3.461375 4.469057 5.690008 6.121757 5.431180 46 H 3.332425 3.678422 4.770508 5.475886 5.248029 47 H 4.010069 4.742937 5.666544 5.989653 5.425128 48 H 2.668695 3.205907 3.956534 4.270619 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.397954 0.000000 33 H 2.983419 4.162813 0.000000 34 H 4.434691 5.028131 4.942275 0.000000 35 H 2.824043 7.125556 4.716784 3.490234 0.000000 36 H 7.846219 8.838167 8.537185 5.234525 5.212477 37 H 9.101659 8.418699 9.218622 5.621550 6.806366 38 H 10.990860 9.141537 10.837589 6.998576 8.928213 39 H 9.422095 7.417950 9.465177 4.995655 8.072107 40 H 7.124505 6.528269 7.565101 2.751890 5.623890 41 H 3.367035 5.153624 4.130101 3.169728 4.522752 42 H 3.386796 7.792905 4.663363 6.930431 6.063202 43 H 2.135622 7.880946 3.960707 6.556433 4.572405 44 H 2.822178 5.161154 2.695148 3.633989 2.562046 45 H 4.114050 4.606091 3.796243 2.540250 3.070557 46 H 4.258808 7.390755 6.181477 2.647054 3.061419 47 H 4.432378 8.587006 6.758022 3.887980 2.512287 48 H 3.076404 7.833010 5.641112 3.742164 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726886 2.457287 0.000000 39 H 6.291962 4.957421 4.303630 0.000000 40 H 4.747588 4.298186 4.956598 2.472027 0.000000 41 H 8.218915 8.789541 10.064188 7.331652 5.454529 42 H 11.095225 12.212037 13.878335 11.570490 9.507094 43 H 9.719890 11.124385 13.085686 11.528653 9.238330 44 H 5.985335 7.000018 8.945151 8.242331 6.076021 45 H 4.836756 5.447698 7.241242 6.598997 4.561673 46 H 5.816423 6.898880 8.475466 6.380534 4.040491 47 H 5.392958 7.007407 8.908428 7.556110 5.157919 48 H 6.714258 8.125763 9.936619 8.085515 5.700051 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950460 2.518392 0.000000 44 H 4.476360 5.985464 4.539453 0.000000 45 H 4.538416 7.176932 6.087829 1.771892 0.000000 46 H 3.518072 6.435709 6.082417 4.762042 4.411716 47 H 4.911851 6.909046 6.005489 4.906278 4.853275 48 H 3.563986 5.171803 4.573270 4.423875 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729695 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4641124503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4216558294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000033 0.000016 -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3670 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3659 3471. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 0.000001707 0.000001308 2 9 0.000000090 0.000001869 0.000001440 3 9 -0.000002016 -0.000000674 -0.000000591 4 8 -0.000001320 -0.000001160 0.000000516 5 7 0.000000901 -0.000000833 0.000000870 6 7 0.000002089 -0.000000319 -0.000001752 7 7 0.000003459 -0.000001371 0.000000131 8 7 -0.000000543 -0.000000228 0.000000104 9 7 0.000000412 -0.000003268 -0.000001919 10 6 0.000001999 -0.000002078 -0.000000353 11 6 0.000001634 -0.000001261 -0.000000086 12 6 0.000000210 -0.000000565 0.000000661 13 6 0.000000939 0.000002680 0.000000766 14 6 -0.000000630 0.000001760 0.000001190 15 6 -0.000001745 0.000001446 0.000000096 16 6 -0.000000079 0.000002021 -0.000000364 17 6 0.000000217 0.000001404 0.000000837 18 6 0.000000379 0.000000618 0.000001304 19 6 -0.000001085 -0.000001790 -0.000001438 20 6 -0.000000407 -0.000000268 0.000000514 21 6 0.000000493 -0.000000249 -0.000001139 22 6 0.000000723 -0.000000918 -0.000000569 23 6 0.000000268 -0.000002140 -0.000000961 24 6 -0.000001007 -0.000002129 -0.000001697 25 6 -0.000000734 -0.000000798 -0.000000701 26 6 -0.000000744 0.000000042 0.000001088 27 6 -0.000000434 -0.000000280 -0.000001509 28 6 -0.000001273 0.000000749 0.000000187 29 6 -0.000000824 0.000000143 0.000000623 30 6 0.000000181 0.000001062 -0.000000184 31 6 -0.000000256 0.000001621 0.000000851 32 1 0.000002212 -0.000002122 -0.000001105 33 1 0.000001274 0.000000323 -0.000000197 34 1 -0.000000068 -0.000000345 -0.000000353 35 1 0.000000067 0.000001368 0.000001218 36 1 0.000000417 0.000001257 0.000001091 37 1 0.000001181 0.000000133 0.000000394 38 1 0.000000895 -0.000001190 -0.000000432 39 1 -0.000000799 -0.000002040 -0.000001719 40 1 -0.000000945 -0.000000857 -0.000000860 41 1 -0.000000981 -0.000000514 -0.000000668 42 1 -0.000001085 0.000000745 0.000000476 43 1 -0.000000074 0.000002115 0.000001253 44 1 0.000001793 0.000001030 0.000000693 45 1 0.000001151 -0.000000149 -0.000000025 46 1 -0.000001997 0.000000638 0.000000139 47 1 -0.000002207 0.000001443 0.000000543 48 1 -0.000002085 0.000001377 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001248 RMS 0.000000299 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 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= -1.48D-10 DEPred=-3.61D-10 R= 4.11D-01 Trust test= 4.11D-01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00002 0.00208 0.00241 0.00332 0.00455 Eigenvalues --- 0.00696 0.00815 0.00918 0.01155 0.01246 Eigenvalues --- 0.01374 0.01545 0.01657 0.01764 0.01913 Eigenvalues --- 0.01982 0.01989 0.02033 0.02104 0.02120 Eigenvalues --- 0.02154 0.02163 0.02208 0.02213 0.02330 Eigenvalues --- 0.02366 0.02463 0.02594 0.02658 0.02785 Eigenvalues --- 0.03106 0.03546 0.03671 0.04020 0.04156 Eigenvalues --- 0.04464 0.04643 0.04838 0.05269 0.05320 Eigenvalues --- 0.05412 0.05521 0.05894 0.06036 0.06568 Eigenvalues --- 0.07350 0.07619 0.08169 0.08575 0.09955 Eigenvalues --- 0.10818 0.11565 0.12224 0.13196 0.13636 Eigenvalues --- 0.13963 0.14177 0.14585 0.14929 0.15092 Eigenvalues --- 0.15277 0.15453 0.15720 0.15847 0.16357 Eigenvalues --- 0.17100 0.17997 0.18341 0.18994 0.19661 Eigenvalues --- 0.19891 0.20365 0.20937 0.21065 0.21469 Eigenvalues --- 0.22074 0.22475 0.22759 0.22830 0.23484 Eigenvalues --- 0.23675 0.24256 0.24529 0.24708 0.25869 Eigenvalues --- 0.26276 0.27770 0.28434 0.29228 0.30032 Eigenvalues --- 0.30586 0.31690 0.32380 0.33249 0.33654 Eigenvalues --- 0.33943 0.34327 0.34514 0.34664 0.34804 Eigenvalues --- 0.35017 0.35212 0.35423 0.35437 0.35555 Eigenvalues --- 0.35601 0.35625 0.35815 0.36028 0.36243 Eigenvalues --- 0.36572 0.36925 0.38113 0.38519 0.38959 Eigenvalues --- 0.40218 0.41241 0.42209 0.42309 0.43562 Eigenvalues --- 0.44016 0.44517 0.45234 0.46936 0.47295 Eigenvalues --- 0.47690 0.48349 0.48995 0.49543 0.50488 Eigenvalues --- 0.50840 0.51395 0.52860 0.55672 0.59625 Eigenvalues --- 0.59801 0.62907 1.27139 Eigenvalue 1 is 2.07D-05 Eigenvector: D55 D54 D56 D18 D58 1 -0.22456 -0.22049 -0.21742 -0.20846 -0.20808 D57 D59 D17 D35 D61 1 -0.20401 -0.20094 -0.19126 0.18339 -0.18327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-4.60694659D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06600 0.02738 0.01110 0.84819 0.04733 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.788287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992861 7.928259 6.677958 2 9 0 -2.006138 10.812812 2.835746 3 9 0 2.412789 9.468081 0.000651 4 8 0 1.072936 8.393311 4.472251 5 7 0 1.117136 11.170487 5.083943 6 7 0 2.152940 10.907337 5.912667 7 7 0 2.697930 12.553038 4.460855 8 7 0 -0.511531 7.358192 6.486442 9 7 0 3.790093 4.280772 11.977676 10 6 0 3.071679 11.760956 5.500560 11 6 0 1.462171 12.146953 4.227145 12 6 0 -0.104709 10.396367 5.145727 13 6 0 -0.064387 9.169137 4.193996 14 6 0 -1.365324 8.319918 4.372669 15 6 0 -1.374359 7.104785 3.433953 16 6 0 -1.499584 7.859689 5.800841 17 6 0 -2.209211 7.235851 8.040999 18 6 0 -0.890990 7.007009 7.765555 19 6 0 2.997957 4.743211 11.267751 20 6 0 0.109633 6.428532 8.681393 21 6 0 -0.108257 6.397947 10.064269 22 6 0 0.833003 5.842874 10.916216 23 6 0 2.017519 5.315282 10.389190 24 6 0 2.251103 5.348008 9.010048 25 6 0 1.300364 5.901913 8.167080 26 6 0 0.062925 9.652254 2.751872 27 6 0 1.188408 9.324843 1.997783 28 6 0 1.313912 9.798804 0.702152 29 6 0 0.353910 10.599542 0.106110 30 6 0 -0.774591 10.932308 0.847021 31 6 0 -0.898507 10.457780 2.141552 32 1 0 4.043355 11.818488 5.970426 33 1 0 0.791389 12.526661 3.469981 34 1 0 0.903433 7.945387 5.320763 35 1 0 -2.219731 8.957763 4.136419 36 1 0 -2.757704 7.022313 8.946256 37 1 0 -1.011304 6.825126 10.486079 38 1 0 0.658507 5.824682 11.985780 39 1 0 3.169629 4.939316 8.604711 40 1 0 1.474997 5.923513 7.097895 41 1 0 1.961439 8.704514 2.430852 42 1 0 0.486516 10.952850 -0.909186 43 1 0 -1.557681 11.555727 0.432491 44 1 0 -0.946322 11.045146 4.901514 45 1 0 -0.209524 10.061776 6.178118 46 1 0 -0.495509 6.482382 3.615040 47 1 0 -2.271251 6.503870 3.600353 48 1 0 -1.365560 7.427242 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648884 4.244153 4.790151 0.000000 5 N 5.472203 3.864863 5.515140 2.844086 0.000000 6 N 5.994985 5.174389 6.090231 3.092173 1.352376 7 N 7.660890 5.272346 5.430625 4.465878 2.190570 8 N 2.553165 5.243647 7.420833 2.763869 4.376432 9 N 9.348777 12.642734 13.124567 8.979272 10.106257 10 C 7.270108 5.812438 5.995032 4.048879 2.083857 11 C 6.606903 3.968008 5.093455 3.781720 1.344112 12 C 4.096427 3.020741 5.802699 2.419225 1.447751 13 C 4.035567 2.883905 4.879540 1.404577 2.488656 14 C 2.848971 2.997881 5.891261 2.441396 3.846332 15 C 3.717691 3.808734 5.631626 2.954254 5.045785 16 C 1.733180 4.215367 7.178843 2.944106 4.280485 17 C 1.717968 6.319062 9.539022 4.984794 5.940550 18 C 2.539573 6.326982 8.790083 4.077338 5.343984 19 C 8.191497 11.531684 12.231695 7.950331 9.115199 20 C 3.986025 7.607233 9.481491 4.743963 6.036792 21 C 4.704242 8.680122 10.819325 6.053706 7.005881 22 C 6.078560 9.902272 11.609797 6.934477 7.904404 23 C 6.760532 10.171881 11.194808 6.736221 7.952344 24 C 6.292495 9.279558 9.908096 5.590487 7.113469 25 C 4.975473 7.966995 8.980290 4.462124 6.107142 26 C 5.265372 2.373805 3.622844 2.358976 2.975727 27 C 6.429425 3.622342 2.346947 2.646523 3.596647 28 C 7.599835 4.074698 1.344996 4.030772 4.595686 29 C 7.843839 3.614723 2.351661 4.944456 5.068265 30 C 6.924223 2.342225 3.608282 4.796056 4.646167 31 C 5.600337 1.354548 4.065421 3.685211 3.637092 32 H 8.071110 6.887232 6.619771 4.774908 3.125462 33 H 6.764389 3.341510 4.901031 4.262440 2.133118 34 H 4.125940 4.781531 5.735881 0.974340 3.240837 35 H 2.849040 2.275649 6.230991 3.357536 4.114443 36 H 2.453815 7.229873 10.617892 6.047326 6.865799 37 H 4.432296 8.684407 11.342566 6.555103 7.252275 38 H 6.777204 10.756621 12.648920 7.951272 8.742044 39 H 7.114945 9.724581 9.752557 5.779570 7.445538 40 H 4.914988 7.361349 7.988384 3.627060 5.631590 41 H 6.571573 4.511156 2.587011 2.248021 3.719243 42 H 8.878005 4.500828 2.596705 5.987904 6.030145 43 H 7.363704 2.555127 4.506594 5.765473 5.379504 44 H 4.130261 2.333363 6.147294 3.360639 2.075296 45 H 3.542414 3.868246 6.737218 2.708959 2.046091 46 H 4.208182 4.652088 5.516919 2.616578 5.170747 47 H 3.467169 4.384277 6.609435 3.938754 5.954790 48 H 4.613276 3.474300 4.914451 3.348683 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474937 6.433512 0.000000 9 N 9.131045 11.230574 7.624181 0.000000 10 C 1.320067 1.359437 5.761570 9.920801 0.000000 11 C 2.203359 1.321601 5.650854 11.285688 2.088324 12 C 2.438496 3.602092 3.345673 9.962204 3.475262 13 C 3.300259 4.376346 2.955464 9.966885 4.273119 14 C 4.630822 5.868315 2.474251 10.036392 5.727118 15 C 5.748501 6.879065 3.182197 10.375057 6.761512 16 C 4.758318 6.437563 1.302995 8.884966 6.017183 17 C 6.085883 8.072791 2.305154 7.760256 7.403932 18 C 5.283111 7.386462 1.379655 6.861987 6.590368 19 C 8.208986 10.364230 6.481940 1.159880 9.083758 20 C 5.648066 7.875393 2.463316 5.387406 6.879401 21 C 6.533254 8.783967 3.726331 4.831220 7.726661 22 C 7.240617 9.496101 4.871022 3.508738 8.328547 23 C 7.164404 9.380471 5.079470 2.595287 8.158227 24 C 6.364711 8.532718 4.247538 3.509173 7.356340 25 C 5.555496 7.741238 2.868493 4.831924 6.676546 26 C 3.991744 4.275328 4.420377 11.307522 4.588520 27 C 4.331388 4.332047 5.187058 11.480840 4.663776 28 C 5.392798 4.860983 6.538106 12.795217 5.473984 29 C 6.086653 5.317366 7.208604 13.880500 6.151036 30 C 5.850797 5.267349 6.681809 13.746663 6.093922 31 C 4.871831 4.764834 5.351193 12.525484 5.361305 32 H 2.099333 2.151403 6.395897 9.642010 1.080850 33 H 3.231523 2.148820 6.124517 12.221611 3.147901 34 H 3.268756 5.018975 1.925028 8.128758 4.392286 35 H 5.106481 6.100382 3.316502 10.930578 6.141482 36 H 6.957766 8.970602 3.347954 7.718757 8.264942 37 H 6.898767 9.103335 4.065836 5.634892 8.117177 38 H 8.059121 10.298278 5.827809 3.491498 9.117062 39 H 6.625560 8.681176 4.887634 3.492212 7.495339 40 H 5.167483 7.238795 2.525564 5.645399 6.259122 41 H 4.124577 4.412989 4.937203 10.679669 4.471865 42 H 7.022586 6.023977 8.283295 14.882925 6.958517 43 H 6.649920 5.944121 7.440702 14.656567 6.867199 44 H 3.262951 3.968438 4.036666 10.874854 4.124994 45 H 2.523227 4.196269 2.737817 9.113277 3.756673 46 H 5.645670 6.911318 3.002041 9.651277 6.644046 47 H 6.656634 7.875637 3.486544 10.576464 7.732699 48 H 6.074315 6.860943 4.184702 11.331239 6.938536 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346471 1.553548 0.000000 14 C 4.760473 2.549198 1.563820 0.000000 15 C 5.839393 3.921313 2.560320 1.535518 0.000000 16 C 5.443265 2.968095 2.521189 1.506490 2.487513 17 C 7.221042 4.774976 4.810124 3.917141 4.683912 18 C 6.669087 4.355397 4.256066 3.668842 4.359585 19 C 10.331707 8.891787 8.888464 8.909165 9.276992 20 C 7.373603 5.318890 5.260982 4.931323 5.495014 21 C 8.342021 6.338724 6.491650 6.137467 6.787026 22 C 9.213085 7.410272 7.553646 7.333921 7.902476 23 C 9.216884 7.603629 7.587289 7.527948 7.942448 24 C 8.350103 6.780026 6.569389 6.589088 6.879177 25 C 7.385783 5.594901 5.321907 5.229742 5.568082 26 C 3.218360 2.512439 1.526215 2.538109 3.003434 27 C 3.606841 3.567894 2.533198 3.629257 3.682257 28 C 4.238084 4.702651 3.806463 4.778922 4.684792 29 C 4.539344 5.064519 4.351074 5.133807 5.125893 30 C 4.231277 4.383475 3.849078 4.427611 4.658526 31 C 3.574326 3.107887 2.562984 3.125101 3.624819 32 H 3.132001 4.461949 5.200799 6.636763 7.616056 33 H 1.080474 2.854692 3.539706 4.812789 5.838535 34 H 4.377367 2.655991 1.924537 2.487251 3.074898 35 H 4.871916 2.749838 2.166449 1.092095 2.154446 36 H 8.144893 5.732944 5.869138 4.953807 5.683830 37 H 8.579870 6.488068 6.780954 6.303453 7.067000 38 H 10.040588 8.262513 8.509985 8.263266 8.882846 39 H 8.603983 7.243291 6.914091 7.064309 7.216220 40 H 6.853654 5.129605 4.619135 4.608366 4.789437 41 H 3.914884 3.808133 2.725532 3.871165 3.833131 42 H 5.362805 6.109108 5.433930 6.185437 6.093711 43 H 4.885535 5.066541 4.698368 5.102201 5.371523 44 H 2.733055 1.090353 2.190388 2.807509 4.226511 45 H 3.308901 1.090306 2.180507 2.762171 4.198938 46 H 6.024495 4.220782 2.782032 2.169589 1.092042 47 H 6.795269 4.715254 3.510884 2.171452 1.092338 48 H 5.800463 4.242323 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227526 0.000000 21 C 4.716916 3.034751 2.503540 3.719555 1.400270 22 C 5.972902 4.411612 3.775450 2.453541 2.420886 23 C 6.316405 5.202676 4.266711 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421042 25 C 4.155921 3.756648 2.486863 3.720024 1.399888 26 C 3.866644 6.243114 5.748416 10.258330 6.749355 27 C 4.882134 7.240730 6.554651 10.497530 7.363629 28 C 6.137797 8.534623 7.908689 11.833297 8.745131 29 C 6.585757 8.991467 8.551208 12.879046 9.538998 30 C 5.874260 8.214332 7.955352 12.693646 9.079826 31 C 4.527888 6.848522 6.598279 11.451037 7.747304 32 H 6.813590 8.023865 7.121837 8.900228 7.202440 33 H 5.697551 7.608579 7.193671 11.236381 8.050515 34 H 2.452001 4.194244 3.174510 7.071608 3.771579 35 H 2.120066 4.267416 4.329159 9.789925 5.699100 36 H 3.489656 1.079784 2.208826 6.611451 2.940127 37 H 4.822882 2.753560 2.729250 4.584709 2.161174 38 H 6.859452 5.077056 4.648563 2.675477 3.403655 39 H 6.179953 5.875693 4.633375 2.675763 3.404001 40 H 3.778790 4.023067 2.686564 4.593498 2.150984 41 H 4.904002 7.143182 6.283067 9.739460 6.904966 42 H 7.650928 10.059267 9.629035 13.897653 10.610877 43 H 6.517918 8.773552 8.655006 13.585547 9.854565 44 H 3.355894 5.095291 4.950994 9.787784 6.059345 45 H 2.579880 3.931276 3.509409 8.029909 4.423654 46 H 2.771798 4.805581 4.202191 8.590286 5.102650 47 H 2.697381 4.500998 4.416693 9.468552 5.611707 48 H 3.440364 5.716441 5.412407 10.249476 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005683 9.042174 8.997689 7.904393 6.702298 27 C 8.678494 9.580651 9.337009 8.131200 7.056148 28 C 10.061690 10.963929 10.697464 9.471486 8.420872 29 C 10.818129 11.820059 11.680443 10.509903 9.377778 30 C 10.293788 11.396288 11.419275 10.342835 9.121051 31 C 8.937348 10.064304 10.147514 9.121736 7.867525 32 H 7.961010 8.394948 8.119186 7.370114 6.881507 33 H 9.047382 10.006056 10.068905 9.184561 8.136896 34 H 5.091065 5.977844 5.817869 4.708866 3.526310 35 H 6.793407 8.061474 8.385649 7.534650 6.162428 36 H 2.942679 4.262041 5.272454 5.281621 4.281393 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873299 3.408708 2.157098 1.083981 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083569 41 H 8.238504 9.025727 8.650156 7.391608 6.418404 42 H 11.896117 12.886894 12.719256 11.529060 10.418874 43 H 11.021554 12.176229 12.282551 11.252426 9.997895 44 H 6.996631 8.149005 8.469374 7.717575 6.493410 45 H 5.341916 6.429274 6.724735 6.024461 4.851823 46 H 6.461396 7.448562 7.318917 6.159285 4.927796 47 H 6.817035 7.974657 8.117549 7.145104 5.828703 48 H 7.844016 8.946145 8.937914 7.824530 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558371 5.490982 6.267670 7.034773 7.088526 33 H 3.050992 3.546354 3.921111 3.901384 3.445892 34 H 3.196725 3.609197 4.993516 5.876999 5.634875 35 H 2.758588 4.040288 4.998817 5.055933 4.099683 36 H 7.296775 8.315932 9.604801 10.031295 9.209691 37 H 8.304491 9.118031 10.486878 11.128961 10.480287 38 H 10.013495 10.596793 11.980962 12.806976 12.337486 39 H 8.131367 8.173714 9.460906 10.592103 10.566673 40 H 5.897913 6.136964 7.479930 8.485702 8.319982 41 H 2.146071 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753123 3.993516 4.929164 4.988493 4.059696 45 H 3.461372 4.469059 5.690010 6.121759 5.431181 46 H 3.332416 3.678407 4.770489 5.475866 5.248014 47 H 4.010065 4.742928 5.666529 5.989635 5.425116 48 H 2.668691 3.205899 3.956519 4.270600 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397953 0.000000 33 H 2.983411 4.162814 0.000000 34 H 4.434692 5.028129 4.942268 0.000000 35 H 2.824036 7.125558 4.716781 3.490234 0.000000 36 H 7.846212 8.838171 8.537183 5.234520 5.212477 37 H 9.101650 8.418691 9.218613 5.621538 6.806366 38 H 10.990847 9.141520 10.837574 6.998560 8.928209 39 H 9.422081 7.417942 9.465162 4.995641 8.072097 40 H 7.124496 6.528275 7.565094 2.751883 5.623880 41 H 3.367036 5.153619 4.130086 3.169737 4.522751 42 H 3.386796 7.792914 4.663361 6.930434 6.063190 43 H 2.135623 7.880950 3.960705 6.556434 4.572397 44 H 2.822176 5.161154 2.695146 3.633988 2.562052 45 H 4.114047 4.606100 3.796247 2.540243 3.070556 46 H 4.258798 7.390747 6.181460 2.647057 3.061419 47 H 4.432373 8.587005 6.758015 3.887982 2.512292 48 H 3.076397 7.833008 5.641100 3.742173 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336633 0.000000 38 H 4.726894 2.457287 0.000000 39 H 6.291964 4.957421 4.303630 0.000000 40 H 4.747585 4.298184 4.956597 2.472027 0.000000 41 H 8.218917 8.789538 10.064180 7.331643 5.454529 42 H 11.095216 12.212028 13.878323 11.570477 9.507086 43 H 9.719881 11.124376 13.085674 11.528640 9.238321 44 H 5.985335 7.000011 8.945141 8.242323 6.076019 45 H 4.836749 5.447686 7.241228 6.598987 4.561669 46 H 5.816435 6.898891 8.475471 6.380526 4.040483 47 H 5.392967 7.007417 8.908432 7.556097 5.157905 48 H 6.714263 8.125769 9.936622 8.085508 5.700045 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476360 5.985464 4.539451 0.000000 45 H 4.538419 7.176933 6.087828 1.771894 0.000000 46 H 3.518062 6.435688 6.082405 4.762044 4.411713 47 H 4.911846 6.909026 6.005480 4.906286 4.853276 48 H 3.563984 5.171783 4.573258 4.423878 4.756472 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4655426919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4230860251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000002 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3632 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000000214 0.000001920 0.000001288 2 9 0.000000522 0.000001870 0.000001184 3 9 -0.000001579 -0.000000599 -0.000000709 4 8 -0.000000590 -0.000000546 -0.000000162 5 7 0.000001838 -0.000000378 0.000000453 6 7 0.000001839 -0.000001420 -0.000000172 7 7 0.000002385 -0.000001458 -0.000000350 8 7 -0.000000266 0.000000367 0.000000517 9 7 -0.000000575 -0.000003115 -0.000002146 10 6 0.000001516 -0.000001616 -0.000000954 11 6 0.000002047 -0.000000214 -0.000000007 12 6 0.000001293 0.000000266 0.000000309 13 6 -0.000000400 0.000000251 0.000000243 14 6 -0.000000483 0.000001127 0.000000617 15 6 -0.000001721 0.000001258 0.000000520 16 6 -0.000000128 0.000001469 0.000000562 17 6 0.000000376 0.000001331 0.000000875 18 6 0.000000037 0.000000380 0.000000070 19 6 0.000000435 -0.000002430 -0.000001397 20 6 -0.000000418 -0.000000209 -0.000000201 21 6 0.000000383 -0.000000291 -0.000000098 22 6 0.000000447 -0.000001001 -0.000000367 23 6 0.000000018 -0.000001806 -0.000001123 24 6 -0.000000615 -0.000001656 -0.000001486 25 6 -0.000000130 -0.000001097 -0.000000778 26 6 -0.000000484 0.000000682 0.000000354 27 6 -0.000000689 -0.000000143 -0.000000304 28 6 -0.000001133 0.000000015 -0.000000272 29 6 -0.000000865 0.000000830 0.000000278 30 6 -0.000000232 0.000001354 0.000000825 31 6 -0.000000320 0.000001294 0.000000641 32 1 0.000002152 -0.000002474 -0.000001084 33 1 0.000001583 0.000000060 0.000000150 34 1 -0.000000308 -0.000000386 -0.000000398 35 1 -0.000000336 0.000001723 0.000001165 36 1 0.000000464 0.000001509 0.000001030 37 1 0.000000962 0.000000152 0.000000384 38 1 0.000000879 -0.000001109 -0.000000424 39 1 -0.000001009 -0.000002257 -0.000001651 40 1 -0.000000950 -0.000000969 -0.000000779 41 1 -0.000001113 -0.000000664 -0.000000627 42 1 -0.000001023 0.000000744 0.000000266 43 1 -0.000000110 0.000001850 0.000001169 44 1 0.000001301 0.000000888 0.000000853 45 1 0.000001288 0.000000268 0.000000512 46 1 -0.000002130 0.000000842 0.000000053 47 1 -0.000001982 0.000001913 0.000000735 48 1 -0.000001961 0.000001476 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000602 RMS 0.000000120 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 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -2.23D-11 DEPred=-6.79D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00010 0.00053 0.00143 0.00214 Eigenvalues --- 0.00282 0.00414 0.00806 0.00886 0.01011 Eigenvalues --- 0.01240 0.01317 0.01447 0.01544 0.01678 Eigenvalues --- 0.01768 0.01850 0.01964 0.02035 0.02051 Eigenvalues --- 0.02106 0.02125 0.02145 0.02160 0.02190 Eigenvalues --- 0.02233 0.02305 0.02376 0.02531 0.02619 Eigenvalues --- 0.02841 0.03186 0.03249 0.03407 0.03759 Eigenvalues --- 0.04266 0.04382 0.04512 0.05036 0.05222 Eigenvalues --- 0.05281 0.05415 0.05789 0.06118 0.06923 Eigenvalues --- 0.07020 0.07140 0.07390 0.08162 0.09363 Eigenvalues --- 0.10812 0.11528 0.12139 0.12445 0.13264 Eigenvalues --- 0.13653 0.14162 0.14376 0.14611 0.15011 Eigenvalues --- 0.15122 0.15454 0.15657 0.15738 0.15856 Eigenvalues --- 0.16404 0.16763 0.17571 0.17671 0.18722 Eigenvalues --- 0.19165 0.19832 0.20481 0.20988 0.21461 Eigenvalues --- 0.21858 0.22069 0.22144 0.22610 0.23200 Eigenvalues --- 0.23415 0.23897 0.24517 0.24730 0.25274 Eigenvalues --- 0.26023 0.27188 0.28315 0.28623 0.29411 Eigenvalues --- 0.29969 0.30283 0.31713 0.32357 0.33119 Eigenvalues --- 0.33668 0.33941 0.34337 0.34361 0.34623 Eigenvalues --- 0.34829 0.35019 0.35153 0.35234 0.35425 Eigenvalues --- 0.35538 0.35595 0.35663 0.35840 0.36003 Eigenvalues --- 0.36420 0.36793 0.36984 0.37595 0.38316 Eigenvalues --- 0.38840 0.39824 0.40749 0.42394 0.43705 Eigenvalues --- 0.44004 0.45330 0.45757 0.46464 0.46951 Eigenvalues --- 0.47653 0.48193 0.48794 0.48884 0.49794 Eigenvalues --- 0.51186 0.52486 0.53013 0.54012 0.57647 Eigenvalues --- 0.59106 0.64372 1.26055 Eigenvalue 1 is 2.20D-07 Eigenvector: D73 D70 D74 D89 D94 1 0.29859 0.18864 0.18728 -0.18529 0.17875 D14 D91 D72 D15 D59 1 -0.16612 -0.16322 0.15432 -0.15269 -0.14833 Eigenvalue 2 is 9.82D-05 Eigenvector: D76 D48 D65 D75 D67 1 0.26136 -0.23745 0.21839 0.21036 0.20442 D74 D63 D50 D66 D68 1 0.20066 0.18948 -0.18351 0.17755 0.16358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-7.59400250D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.07367 -0.01975 0.05254 0.00808 1.03279 Iteration 1 RMS(Cart)= 0.00008146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 -0.00001 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00001 0.00001 2.65428 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 0.00003 0.00003 2.55565 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73585 0.00000 0.00000 0.00002 0.00002 2.73588 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 -0.00002 -0.00002 2.56894 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49747 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04250 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93578 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00002 0.00002 2.06378 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71254 R33 2.64613 0.00000 0.00000 0.00002 0.00002 2.64614 R34 2.64540 0.00000 0.00000 -0.00001 0.00000 2.64540 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00001 0.00001 2.64508 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00002 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11320 A5 2.25531 0.00000 0.00000 0.00002 0.00002 2.25533 A6 1.78844 0.00000 0.00000 -0.00002 -0.00002 1.78842 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00002 0.00002 2.00888 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00003 0.00004 1.95452 A16 1.90045 0.00000 0.00000 0.00001 0.00000 1.90045 A17 1.86046 0.00000 0.00000 -0.00003 -0.00003 1.86043 A18 1.93142 0.00000 0.00000 -0.00002 -0.00002 1.93140 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00001 0.00001 1.89704 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91493 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A27 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94417 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00003 0.00003 1.88492 A30 1.91482 0.00000 0.00000 0.00003 0.00004 1.91485 A31 1.90217 0.00000 0.00000 -0.00003 -0.00003 1.90214 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88996 A33 1.92295 0.00000 0.00000 0.00003 0.00003 1.92297 A34 1.92521 0.00000 0.00000 -0.00002 -0.00002 1.92519 A35 1.92880 0.00000 0.00000 0.00001 0.00001 1.92881 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 -0.00001 -0.00001 1.89077 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24737 0.00000 0.00000 0.00001 0.00001 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 -0.00002 -0.00002 2.08174 A47 2.20843 0.00000 0.00000 0.00002 0.00002 2.20845 A48 2.11334 0.00000 0.00000 0.00000 0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 -0.00001 -0.00001 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00002 -0.00002 2.07641 A54 2.08790 0.00000 0.00000 0.00000 -0.00001 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 -0.00001 -0.00001 2.09277 A59 2.09856 0.00000 0.00000 0.00001 0.00001 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13973 0.00000 0.00000 -0.00001 -0.00001 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06882 A73 2.07605 0.00000 0.00000 0.00001 0.00001 2.07606 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 -0.00001 -0.00001 2.11856 A78 2.08166 0.00000 0.00000 0.00001 0.00001 2.08166 A79 2.11823 0.00000 0.00000 -0.00001 -0.00001 2.11822 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08372 A82 2.05172 0.00000 0.00000 0.00002 0.00002 2.05174 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 0.00004 0.00004 3.14161 A85 3.14181 0.00000 0.00000 -0.00005 -0.00005 3.14176 D1 0.00028 0.00000 0.00000 0.00004 0.00004 0.00032 D2 3.12757 0.00000 0.00000 0.00002 0.00001 3.12759 D3 0.00806 0.00000 0.00000 -0.00001 -0.00001 0.00804 D4 -3.11316 0.00000 0.00000 -0.00001 -0.00001 -3.11317 D5 1.26608 0.00000 0.00000 0.00001 0.00001 1.26609 D6 -0.84723 0.00000 0.00000 0.00003 0.00003 -0.84720 D7 -2.94835 0.00000 0.00000 0.00001 0.00001 -2.94834 D8 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08677 0.00000 0.00000 0.00004 0.00004 3.08681 D10 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D11 -3.13994 0.00000 0.00000 0.00004 0.00004 -3.13991 D12 -3.08142 0.00000 0.00000 -0.00004 -0.00004 -3.08147 D13 0.06782 0.00000 0.00000 0.00000 0.00000 0.06782 D14 -1.58160 0.00000 0.00000 -0.00012 -0.00012 -1.58171 D15 2.56000 0.00000 0.00000 -0.00012 -0.00012 2.55988 D16 0.51637 0.00000 0.00000 -0.00012 -0.00012 0.51625 D17 1.48720 0.00000 0.00000 -0.00007 -0.00007 1.48712 D18 -0.65439 0.00000 0.00000 -0.00008 -0.00008 -0.65447 D19 -2.69802 0.00000 0.00000 -0.00008 -0.00008 -2.69810 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D23 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13528 D24 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D25 3.13763 0.00000 0.00000 -0.00004 -0.00004 3.13759 D26 -0.00855 0.00000 0.00000 -0.00006 -0.00006 -0.00861 D27 -3.13580 0.00000 0.00000 -0.00003 -0.00003 -3.13583 D28 0.01517 0.00000 0.00000 0.00005 0.00005 0.01522 D29 -3.13626 0.00000 0.00000 -0.00004 -0.00004 -3.13630 D30 0.95377 0.00000 0.00000 0.00001 0.00002 0.95379 D31 3.07582 0.00000 0.00000 0.00001 0.00001 3.07583 D32 -1.09104 0.00000 0.00000 0.00001 0.00002 -1.09102 D33 3.07767 0.00000 0.00000 0.00003 0.00003 3.07771 D34 -1.08346 0.00000 0.00000 0.00002 0.00003 -1.08343 D35 1.03286 0.00000 0.00000 0.00003 0.00004 1.03290 D36 -1.11038 0.00000 0.00000 0.00003 0.00003 -1.11035 D37 1.01167 0.00000 0.00000 0.00003 0.00003 1.01169 D38 3.12799 0.00000 0.00000 0.00003 0.00003 3.12803 D39 -1.04274 0.00000 0.00000 0.00001 0.00001 -1.04273 D40 1.08906 0.00000 0.00000 0.00004 0.00004 1.08909 D41 -3.13099 0.00000 0.00000 0.00004 0.00004 -3.13095 D42 3.12802 0.00000 0.00000 0.00002 0.00002 3.12804 D43 -1.02337 0.00000 0.00000 0.00005 0.00005 -1.02332 D44 1.03978 0.00000 0.00000 0.00005 0.00005 1.03983 D45 1.02343 0.00000 0.00000 0.00002 0.00002 1.02345 D46 -3.12795 0.00000 0.00000 0.00005 0.00005 -3.12791 D47 -1.06481 0.00000 0.00000 0.00005 0.00005 -1.06476 D48 -0.02860 0.00000 0.00000 0.00007 0.00007 -0.02853 D49 -3.13841 0.00000 0.00000 0.00005 0.00005 -3.13836 D50 2.04361 0.00000 0.00000 0.00007 0.00007 2.04368 D51 -1.06621 0.00000 0.00000 0.00005 0.00005 -1.06616 D52 -2.13092 0.00000 0.00001 0.00005 0.00006 -2.13086 D53 1.04245 0.00000 0.00000 0.00004 0.00004 1.04249 D54 1.00724 0.00000 0.00000 -0.00004 -0.00004 1.00720 D55 3.10365 0.00000 0.00000 -0.00004 -0.00004 3.10361 D56 -1.08912 0.00000 0.00000 -0.00006 -0.00006 -1.08919 D57 -1.13136 0.00000 0.00000 -0.00005 -0.00005 -1.13141 D58 0.96506 0.00000 0.00000 -0.00005 -0.00005 0.96501 D59 3.05547 0.00000 0.00000 -0.00007 -0.00007 3.05539 D60 3.08521 0.00000 0.00000 -0.00004 -0.00004 3.08517 D61 -1.10156 0.00000 0.00000 -0.00004 -0.00004 -1.10160 D62 0.98885 0.00000 0.00000 -0.00006 -0.00006 0.98878 D63 2.36970 0.00000 0.00001 0.00000 0.00001 2.36971 D64 -0.78755 0.00000 0.00001 -0.00003 -0.00002 -0.78758 D65 -1.76448 0.00000 0.00001 -0.00001 0.00000 -1.76448 D66 1.36145 0.00000 0.00001 -0.00003 -0.00003 1.36142 D67 0.30967 0.00000 0.00001 -0.00003 -0.00002 0.30965 D68 -2.84758 0.00000 0.00001 -0.00006 -0.00005 -2.84763 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01467 D70 3.13761 0.00000 0.00000 0.00008 0.00008 3.13769 D71 3.10451 0.00000 0.00000 -0.00002 -0.00002 3.10449 D72 -0.02641 0.00000 0.00000 0.00007 0.00007 -0.02634 D73 2.83191 0.00000 -0.00001 0.00013 0.00011 2.83202 D74 -0.30744 0.00000 -0.00001 0.00007 0.00006 -0.30738 D75 -0.32085 0.00000 -0.00001 0.00003 0.00002 -0.32083 D76 2.82299 0.00000 -0.00001 -0.00003 -0.00004 2.82295 D77 3.13268 0.00000 0.00000 -0.00004 -0.00004 3.13264 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02739 D79 -0.01115 0.00000 0.00000 0.00002 0.00002 -0.01113 D80 3.11197 0.00000 0.00000 0.00005 0.00005 3.11203 D81 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D82 -0.00131 0.00000 0.00000 0.00000 0.00001 -0.00130 D83 0.00747 0.00000 0.00000 -0.00005 -0.00005 0.00742 D84 -3.14070 0.00000 0.00000 -0.00005 -0.00005 -3.14074 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00731 D86 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 -0.00002 -0.00002 0.01584 D89 3.13789 0.00000 0.00000 -0.00011 -0.00011 3.13778 D90 0.00034 0.00000 0.00000 -0.00005 -0.00005 0.00029 D91 0.00593 0.00000 0.00000 -0.00009 -0.00009 0.00584 D92 -3.13162 0.00000 0.00000 -0.00003 -0.00003 -3.13166 D93 -3.14150 0.00000 0.00000 0.00008 0.00008 -3.14143 D94 0.00330 0.00000 0.00000 0.00011 0.00011 0.00340 D95 -0.00395 0.00000 0.00000 0.00002 0.00002 -0.00393 D96 3.14085 0.00000 0.00000 0.00005 0.00005 3.14090 D97 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D98 -3.13500 0.00000 0.00000 0.00003 0.00003 -3.13498 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 -0.00001 -0.00001 -3.10974 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00002 0.00002 3.13885 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00001 0.00001 3.10884 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13911 0.00000 0.00000 -0.00002 -0.00002 3.13910 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 -0.00003 -0.00003 0.00207 D112 -3.13748 0.00000 0.00000 -0.00002 -0.00002 -3.13750 D113 -3.14039 0.00000 0.00000 0.00002 0.00002 -3.14037 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 -0.00001 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D121 3.13174 0.00000 0.00000 0.00002 0.00002 3.13176 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.876214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992849 7.928294 6.677948 2 9 0 -2.006060 10.812874 2.835818 3 9 0 2.412707 9.467971 0.000548 4 8 0 1.072968 8.393262 4.472200 5 7 0 1.117150 11.170495 5.083949 6 7 0 2.152916 10.907433 5.912773 7 7 0 2.697921 12.553110 4.460933 8 7 0 -0.511528 7.358202 6.486456 9 7 0 3.790184 4.280836 11.977602 10 6 0 3.071624 11.761095 5.500692 11 6 0 1.462201 12.146947 4.227136 12 6 0 -0.104676 10.396323 5.145713 13 6 0 -0.064362 9.169097 4.193962 14 6 0 -1.365304 8.319883 4.372656 15 6 0 -1.374323 7.104758 3.433942 16 6 0 -1.499569 7.859701 5.800843 17 6 0 -2.209202 7.235960 8.041020 18 6 0 -0.890987 7.007104 7.765594 19 6 0 2.997970 4.743205 11.267725 20 6 0 0.109630 6.428592 8.681417 21 6 0 -0.108264 6.397951 10.064299 22 6 0 0.832967 5.842809 10.916222 23 6 0 2.017486 5.315234 10.389175 24 6 0 2.251070 5.347992 9.010041 25 6 0 1.300336 5.901935 8.167091 26 6 0 0.062940 9.652232 2.751852 27 6 0 1.188382 9.324764 1.997712 28 6 0 1.313863 9.798735 0.702079 29 6 0 0.353881 10.599533 0.106086 30 6 0 -0.774571 10.932353 0.847046 31 6 0 -0.898474 10.457815 2.141572 32 1 0 4.043257 11.818713 5.970628 33 1 0 0.791435 12.526612 3.469920 34 1 0 0.903470 7.945321 5.320697 35 1 0 -2.219735 8.957701 4.136382 36 1 0 -2.757703 7.022466 8.946278 37 1 0 -1.011309 6.825112 10.486138 38 1 0 0.658462 5.824562 11.985785 39 1 0 3.169574 4.939270 8.604685 40 1 0 1.474966 5.923530 7.097906 41 1 0 1.961389 8.704375 2.430737 42 1 0 0.486456 10.952857 -0.909206 43 1 0 -1.557647 11.555804 0.432542 44 1 0 -0.946319 11.045076 4.901521 45 1 0 -0.209452 10.061714 6.178106 46 1 0 -0.495452 6.482371 3.614978 47 1 0 -2.271194 6.503821 3.600385 48 1 0 -1.365592 7.427209 2.390377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904744 0.000000 3 F 8.728019 5.419688 0.000000 4 O 4.648912 4.244135 4.790154 0.000000 5 N 5.472183 3.864766 5.515253 2.844154 0.000000 6 N 5.994969 5.174328 6.090480 3.092344 1.352391 7 N 7.660870 5.272272 5.430880 4.465975 2.190573 8 N 2.553160 5.243619 7.420868 2.763911 4.376436 9 N 9.348786 12.642633 13.124543 8.979218 10.106185 10 C 7.270085 5.812362 5.995346 4.049040 2.083856 11 C 6.606889 3.967915 5.093567 3.781761 1.344116 12 C 4.096394 3.020660 5.802739 2.419239 1.447763 13 C 4.035568 2.883877 4.879541 1.404584 2.488703 14 C 2.848968 2.997906 5.891247 2.441406 3.846362 15 C 3.717717 3.808801 5.631568 2.954227 5.045808 16 C 1.733177 4.215345 7.178848 2.944134 4.280480 17 C 1.717962 6.318995 9.539030 4.984823 5.940493 18 C 2.539564 6.326923 8.790119 4.077376 5.343936 19 C 8.191504 11.531619 12.231730 7.950327 9.115186 20 C 3.986021 7.607174 9.481533 4.743991 6.036764 21 C 4.704269 8.680098 10.819399 6.053771 7.005905 22 C 6.078575 9.902249 11.609880 6.934538 7.904455 23 C 6.760528 10.171831 11.194864 6.736242 7.952365 24 C 6.292479 9.279499 9.908144 5.590491 7.113474 25 C 4.975451 7.966934 8.980335 4.462132 6.107131 26 C 5.265362 2.373794 3.622848 2.358975 2.975762 27 C 6.429419 3.622341 2.346943 2.646528 3.596756 28 C 7.599824 4.074703 1.344994 4.030781 4.595781 29 C 7.843818 3.614730 2.351666 4.944459 5.068303 30 C 6.924200 2.342233 3.608284 4.796054 4.646145 31 C 5.600320 1.354544 4.065427 3.685212 3.637064 32 H 8.071087 6.887160 6.620161 4.775103 3.125458 33 H 6.764375 3.341401 4.901056 4.262442 2.133127 34 H 4.125981 4.781510 5.735873 0.974334 3.240903 35 H 2.849025 2.275695 6.230972 3.357568 4.114503 36 H 2.453801 7.229791 10.617896 6.047355 6.865728 37 H 4.432360 8.684420 11.342671 6.555208 7.252333 38 H 6.777233 10.756618 12.649021 7.951352 8.742125 39 H 7.114916 9.724517 9.752597 5.779554 7.445548 40 H 4.914958 7.361292 7.988423 3.627052 5.631581 41 H 6.571573 4.511154 2.587003 2.248034 3.719411 42 H 8.877976 4.500827 2.596725 5.987910 6.030178 43 H 7.363677 2.555143 4.506592 5.765470 5.379459 44 H 4.130171 2.333258 6.147345 3.360648 2.075310 45 H 3.542404 3.868194 6.737245 2.708957 2.046081 46 H 4.208262 4.652126 5.516820 2.616538 5.170770 47 H 3.467175 4.384381 6.609383 3.938714 5.954803 48 H 4.613277 3.474384 4.914421 3.348705 5.237512 6 7 8 9 10 6 N 0.000000 7 N 2.261221 0.000000 8 N 4.474976 6.433535 0.000000 9 N 9.130968 11.230488 7.624145 0.000000 10 C 1.320067 1.359426 5.761613 9.920735 0.000000 11 C 2.203374 1.321602 5.650860 11.285607 2.088317 12 C 2.438511 3.602111 3.345638 9.962119 3.475270 13 C 3.300370 4.376416 2.955474 9.966829 4.273220 14 C 4.630901 5.868372 2.474251 10.036342 5.727193 15 C 5.748596 6.879129 3.182216 10.375008 6.761611 16 C 4.758345 6.437574 1.302993 8.884937 6.017207 17 C 6.085821 8.072729 2.305148 7.760288 7.403867 18 C 5.283072 7.386421 1.379656 6.861990 6.590334 19 C 8.208978 10.364220 6.481922 1.159877 9.083770 20 C 5.648046 7.875370 2.463304 5.387408 6.879390 21 C 6.533263 8.783983 3.726347 4.831231 7.726676 22 C 7.240662 9.496154 4.871027 3.508763 8.328605 23 C 7.164440 9.380505 5.079453 2.595292 8.158284 24 C 6.364753 8.532747 4.247513 3.509147 7.356408 25 C 5.555525 7.741252 2.868466 4.831904 6.676594 26 C 3.991861 4.275415 4.420391 11.307463 4.588639 27 C 4.331612 4.332249 5.187089 11.480801 4.664030 28 C 5.393009 4.861191 6.538140 12.795186 5.474237 29 C 6.086784 5.317488 7.208626 13.880454 6.151189 30 C 5.850846 5.267374 6.681819 13.746598 6.093969 31 C 4.871867 4.764845 5.351200 12.525417 5.361334 32 H 2.099325 2.151382 6.395959 9.641959 1.080846 33 H 3.231548 2.148836 6.124513 12.221537 3.147906 34 H 3.268910 5.019060 1.925077 8.128712 4.392428 35 H 5.106574 6.100462 3.316507 10.930550 6.141567 36 H 6.957679 8.970517 3.347946 7.718826 8.264849 37 H 6.898792 9.103375 4.065885 5.634904 8.117201 38 H 8.059184 10.298357 5.827825 3.491538 9.117139 39 H 6.625628 8.681226 4.887600 3.492171 7.495443 40 H 5.167538 7.238824 2.525533 5.645362 6.259200 41 H 4.124890 4.413267 4.937242 10.679645 4.472223 42 H 7.022717 6.024100 8.283317 14.882886 6.958673 43 H 6.649931 5.944107 7.440706 14.656496 6.867200 44 H 3.262948 3.968471 4.036596 10.874756 4.124992 45 H 2.523177 4.196254 2.737756 9.113166 3.756627 46 H 5.645784 6.911377 3.002120 9.651264 6.644161 47 H 6.656702 7.875693 3.486517 10.576376 7.732775 48 H 6.074466 6.861064 4.184741 11.331221 6.938698 11 12 13 14 15 11 C 0.000000 12 C 2.522613 0.000000 13 C 3.346504 1.553557 0.000000 14 C 4.760502 2.549196 1.563824 0.000000 15 C 5.839409 3.921296 2.560298 1.535512 0.000000 16 C 5.443264 2.968058 2.521191 1.506491 2.487539 17 C 7.220991 4.774905 4.810116 3.917135 4.683952 18 C 6.669045 4.355325 4.256063 3.668841 4.359628 19 C 10.331693 8.891747 8.888448 8.909139 9.276962 20 C 7.373578 5.318836 5.260978 4.931312 5.495026 21 C 8.342049 6.338728 6.491689 6.137489 6.787055 22 C 9.213141 7.410292 7.553686 7.333931 7.902478 23 C 9.216907 7.603612 7.587293 7.527927 7.942419 24 C 8.350107 6.779986 6.569375 6.589054 6.879141 25 C 7.385772 5.594846 5.321889 5.229708 5.568059 26 C 3.218385 2.512437 1.526207 2.538117 3.003431 27 C 3.606941 3.567934 2.533202 3.629250 3.682206 28 C 4.238175 4.702685 3.806467 4.778919 4.684755 29 C 4.539374 5.064525 4.351069 5.133811 5.125891 30 C 4.231241 4.383450 3.849067 4.427628 4.658564 31 C 3.574288 3.107854 2.562975 3.125126 3.624864 32 H 3.131988 4.461953 5.200917 6.636855 7.616188 33 H 1.080485 2.854721 3.539708 4.812797 5.838519 34 H 4.377410 2.656009 1.924541 2.487250 3.074855 35 H 4.871979 2.749883 2.166480 1.092103 2.154424 36 H 8.144827 5.732866 5.869124 4.953796 5.683869 37 H 8.579935 6.488117 6.781036 6.303516 7.067068 38 H 10.040677 8.262564 8.510047 8.263292 8.882857 39 H 8.603991 7.243247 6.914062 7.064257 7.216157 40 H 6.853642 5.129542 4.619105 4.608322 4.789403 41 H 3.915040 3.808203 2.725545 3.871146 3.833037 42 H 5.362829 6.109110 5.433924 6.185437 6.093710 43 H 4.885476 5.066508 4.698356 5.102223 5.371575 44 H 2.733109 1.090354 2.190385 2.807476 4.226474 45 H 3.308913 1.090310 2.180515 2.762177 4.198923 46 H 6.024497 4.220766 2.782006 2.169601 1.092041 47 H 6.795287 4.715231 3.510860 2.171433 1.092340 48 H 5.800520 4.242337 2.824941 2.174005 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431259 0.000000 18 C 2.226553 1.365989 0.000000 19 C 7.734804 6.613629 5.702117 0.000000 20 C 3.596568 2.537505 1.474667 4.227531 0.000000 21 C 4.716937 3.034775 2.503551 3.719557 1.400278 22 C 5.972912 4.411626 3.775454 2.453552 2.420890 23 C 6.316389 5.202683 4.266710 1.435415 2.792117 24 C 5.538494 4.939377 3.764813 2.453724 2.421044 25 C 4.155893 3.756644 2.486864 3.720019 1.399886 26 C 3.866646 6.243100 5.748416 10.258316 6.749354 27 C 4.882141 7.240736 6.554676 10.497544 7.363656 28 C 6.137805 8.534626 7.908717 11.833320 8.745163 29 C 6.585759 8.991451 8.551216 12.879051 9.539010 30 C 5.874260 8.214302 7.955340 12.693627 9.079816 31 C 4.527889 6.848492 6.598263 11.451013 7.747289 32 H 6.813627 8.023801 7.121814 8.900262 7.202444 33 H 5.697540 7.608533 7.193630 11.236368 8.050491 34 H 2.452033 4.194291 3.174562 7.071606 3.771616 35 H 2.120065 4.267400 4.329154 9.789916 5.699094 36 H 3.489645 1.079781 2.208819 6.611498 2.940142 37 H 4.822941 2.753606 2.729278 4.584706 2.161191 38 H 6.859475 5.077077 4.648571 2.675489 3.403663 39 H 6.179914 5.875690 4.633375 2.675756 3.404001 40 H 3.778755 4.023063 2.686573 4.593484 2.150986 41 H 4.904011 7.143203 6.283110 9.739493 6.905013 42 H 7.650927 10.059247 9.629043 13.897666 10.610892 43 H 6.517915 8.773512 8.654984 13.585519 9.854545 44 H 3.355813 5.095164 4.950878 9.787724 6.059255 45 H 2.579844 3.931201 3.509309 8.029839 4.423568 46 H 2.771876 4.805692 4.202309 8.590298 5.102727 47 H 2.697375 4.501012 4.416699 9.468471 5.611672 48 H 3.440390 5.716469 5.412458 10.249481 6.538403 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407619 1.399714 0.000000 24 C 2.789324 2.426806 1.399159 0.000000 25 C 2.414453 2.789202 2.407525 1.386114 0.000000 26 C 8.005719 9.042211 8.997694 7.904386 6.702290 27 C 8.678557 9.580717 9.337044 8.131222 7.056170 28 C 10.061756 10.964001 10.697508 9.471520 8.420904 29 C 10.818173 11.820109 11.680467 10.509920 9.377793 30 C 10.293810 11.396313 11.419275 10.342827 9.121042 31 C 8.937367 10.064325 10.147507 9.121720 7.867508 32 H 7.961025 8.395016 8.119270 7.370224 6.881593 33 H 9.047418 10.006116 10.068925 9.184555 8.136875 34 H 5.091141 5.977911 5.817891 4.708864 3.526314 35 H 6.793440 8.061499 8.385644 7.534630 6.162404 36 H 2.942706 4.262063 5.272478 5.281641 4.281402 37 H 1.084392 2.133365 3.385666 3.873482 3.402049 38 H 2.146801 1.083860 2.157667 3.408603 3.873037 39 H 3.873299 3.408712 2.157095 1.083982 2.147618 40 H 3.395759 3.872753 3.390694 2.142391 1.083568 41 H 8.238587 9.025816 8.650211 7.391648 6.418444 42 H 11.896162 12.886947 12.719287 11.529086 10.418896 43 H 11.021565 12.176243 12.282541 11.252410 9.997877 44 H 6.996598 8.148992 8.469331 7.717513 6.493328 45 H 5.341900 6.429272 6.724688 6.024384 4.851730 46 H 6.461484 7.448617 7.318934 6.159293 4.927828 47 H 6.817012 7.974598 8.117461 7.145011 5.828627 48 H 7.844063 8.946173 8.937921 7.824534 6.542481 26 27 28 29 30 26 C 0.000000 27 C 1.393765 0.000000 28 C 2.405792 1.385300 0.000000 29 C 2.825261 2.428925 1.384937 0.000000 30 C 2.443035 2.785958 2.380685 1.390394 0.000000 31 C 1.394891 2.378964 2.720471 2.394093 1.384319 32 H 5.558514 5.491279 6.267974 7.034966 7.088596 33 H 3.050965 3.546377 3.921120 3.901342 3.445795 34 H 3.196717 3.609192 4.993515 5.876994 5.634868 35 H 2.758605 4.040286 4.998809 5.055927 4.099693 36 H 7.296754 8.315933 9.604797 10.031269 9.209647 37 H 8.304565 9.118129 10.486976 11.129037 10.480342 38 H 10.013553 10.596879 11.981053 12.807044 12.337530 39 H 8.131349 8.173724 9.460932 10.592114 10.566659 40 H 5.897900 6.136978 7.479957 8.485716 8.319975 41 H 2.146079 1.081634 2.145966 3.402897 3.867485 42 H 3.908239 3.404932 2.147753 1.083159 2.162182 43 H 3.410144 3.868846 3.377205 2.162167 1.083380 44 H 2.753125 3.993560 4.929208 4.988509 4.059676 45 H 3.461372 4.469086 5.690036 6.121766 5.431167 46 H 3.332387 3.678321 4.770416 5.475829 5.248018 47 H 4.010073 4.742884 5.666504 5.989658 5.425187 48 H 2.668726 3.205883 3.956509 4.270622 3.875205 31 32 33 34 35 31 C 0.000000 32 H 6.398001 0.000000 33 H 2.983324 4.162812 0.000000 34 H 4.434688 5.028303 4.942282 0.000000 35 H 2.824064 7.125652 4.716825 3.490261 0.000000 36 H 7.846170 8.838073 8.537125 5.234567 5.212451 37 H 9.101705 8.418700 9.218693 5.621657 6.806440 38 H 10.990888 9.141597 10.837671 6.998646 8.928253 39 H 9.422058 7.418107 9.465152 4.995613 8.072061 40 H 7.124479 6.528404 7.565064 2.751858 5.623845 41 H 3.367044 5.154037 4.130156 3.169736 4.522742 42 H 3.386790 7.793115 4.663310 6.930430 6.063174 43 H 2.135620 7.880966 3.960595 6.556427 4.572410 44 H 2.822141 5.161140 2.695221 3.633993 2.562062 45 H 4.114031 4.606042 3.796283 2.540249 3.070622 46 H 4.258815 7.390906 6.181421 2.647013 3.061417 47 H 4.432444 8.587107 6.758012 3.887915 2.512264 48 H 3.076471 7.833208 5.641107 3.742173 2.473965 36 37 38 39 40 36 H 0.000000 37 H 2.336666 0.000000 38 H 4.726919 2.457270 0.000000 39 H 6.291979 4.957423 4.303634 0.000000 40 H 4.747592 4.298201 4.956596 2.472013 0.000000 41 H 8.218937 8.789656 10.064288 7.331668 5.454555 42 H 11.095185 12.212103 13.878394 11.570500 9.507109 43 H 9.719825 11.124420 13.085706 11.528619 9.238308 44 H 5.985196 7.000019 8.945160 8.242261 6.075933 45 H 4.836672 5.447725 7.241262 6.598904 4.561564 46 H 5.816549 6.899015 8.475532 6.380497 4.040499 47 H 5.392982 7.007434 8.908379 7.555977 5.157820 48 H 6.714286 8.125847 9.936657 8.085493 5.700057 41 42 43 44 45 41 H 0.000000 42 H 4.287927 0.000000 43 H 4.950459 2.518371 0.000000 44 H 4.476429 5.985474 4.539420 0.000000 45 H 4.538468 7.176937 6.087811 1.771904 0.000000 46 H 3.517925 6.435653 6.082424 4.762011 4.411702 47 H 4.911749 6.909050 6.005574 4.906246 4.853250 48 H 3.563929 5.171801 4.573325 4.423867 4.756488 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774686 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318812 0.0729693 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4595290778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4170726604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000079 0.000003 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3671 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000002496 0.000006629 0.000000140 2 9 -0.000002433 0.000003815 -0.000000363 3 9 -0.000001702 -0.000001125 -0.000002618 4 8 -0.000004056 0.000003886 -0.000003506 5 7 0.000004203 -0.000006318 0.000002122 6 7 -0.000008138 0.000002323 -0.000010589 7 7 -0.000002781 0.000002219 -0.000006793 8 7 0.000002312 0.000006365 0.000001594 9 7 0.000002867 -0.000006693 0.000003228 10 6 0.000007805 -0.000005946 0.000005511 11 6 -0.000006086 -0.000000877 0.000000000 12 6 0.000004725 0.000001798 0.000001730 13 6 0.000004031 0.000005609 0.000009328 14 6 -0.000001632 0.000006230 -0.000003619 15 6 -0.000006930 -0.000004078 -0.000001937 16 6 -0.000000472 -0.000004392 -0.000004741 17 6 -0.000004446 0.000002205 0.000004610 18 6 0.000008780 -0.000008307 -0.000005330 19 6 -0.000006590 0.000001176 -0.000010502 20 6 -0.000003602 -0.000002142 0.000007641 21 6 -0.000006101 0.000000718 -0.000005476 22 6 0.000007936 -0.000001414 0.000001141 23 6 0.000002529 -0.000002329 0.000009626 24 6 -0.000001339 -0.000003621 -0.000004332 25 6 0.000000476 0.000000083 -0.000003241 26 6 0.000002643 -0.000000877 -0.000007871 27 6 -0.000006428 0.000002068 0.000000554 28 6 -0.000001167 0.000000403 0.000004639 29 6 -0.000000491 0.000001306 0.000001775 30 6 -0.000002684 0.000000073 0.000000721 31 6 0.000004682 -0.000002701 0.000002669 32 1 0.000005088 -0.000002999 0.000000440 33 1 0.000007780 -0.000003310 0.000004675 34 1 -0.000001629 -0.000001439 0.000004173 35 1 0.000006098 0.000001941 0.000002727 36 1 -0.000000031 0.000000833 0.000003293 37 1 0.000002238 0.000000578 -0.000002356 38 1 0.000001493 -0.000000445 -0.000001608 39 1 -0.000000655 -0.000000723 -0.000001143 40 1 -0.000001605 0.000000206 -0.000001232 41 1 -0.000000744 -0.000000112 -0.000000088 42 1 0.000000151 0.000000448 -0.000001351 43 1 -0.000000926 0.000003390 0.000001004 44 1 0.000003087 0.000000726 0.000002337 45 1 -0.000000026 0.000000708 -0.000002369 46 1 -0.000001329 0.000001328 0.000001290 47 1 -0.000001205 0.000000911 -0.000000237 48 1 -0.000001199 0.000001871 0.000004334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010589 RMS 0.000003960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010530 RMS 0.000002342 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 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 3.72D-09 DEPred=-4.88D-11 R=-7.62D+01 Trust test=-7.62D+01 RLast= 5.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00038 0.00157 0.00192 0.00244 Eigenvalues --- 0.00307 0.00580 0.00624 0.00972 0.01259 Eigenvalues --- 0.01277 0.01416 0.01475 0.01597 0.01624 Eigenvalues --- 0.01769 0.01918 0.01978 0.01996 0.02073 Eigenvalues --- 0.02098 0.02141 0.02166 0.02167 0.02215 Eigenvalues --- 0.02244 0.02338 0.02419 0.02521 0.02664 Eigenvalues --- 0.02832 0.03253 0.03381 0.03694 0.04078 Eigenvalues --- 0.04289 0.04336 0.04688 0.04862 0.05087 Eigenvalues --- 0.05283 0.05381 0.05745 0.05860 0.06433 Eigenvalues --- 0.06998 0.07321 0.08058 0.08168 0.09829 Eigenvalues --- 0.11294 0.11774 0.12165 0.12917 0.13187 Eigenvalues --- 0.13531 0.13936 0.14226 0.14462 0.14706 Eigenvalues --- 0.15095 0.15271 0.15573 0.15712 0.16206 Eigenvalues --- 0.16850 0.17190 0.17479 0.18322 0.18808 Eigenvalues --- 0.19077 0.19704 0.20383 0.21127 0.21369 Eigenvalues --- 0.21839 0.22203 0.22424 0.22763 0.22971 Eigenvalues --- 0.23504 0.23771 0.24185 0.24580 0.25466 Eigenvalues --- 0.25921 0.26831 0.28038 0.28338 0.29787 Eigenvalues --- 0.30196 0.31486 0.31790 0.32343 0.32886 Eigenvalues --- 0.33212 0.33576 0.34427 0.34493 0.34538 Eigenvalues --- 0.34655 0.34887 0.35165 0.35424 0.35435 Eigenvalues --- 0.35568 0.35587 0.35712 0.35798 0.36008 Eigenvalues --- 0.36225 0.36342 0.37314 0.37688 0.38529 Eigenvalues --- 0.39413 0.40255 0.40740 0.42074 0.44095 Eigenvalues --- 0.44470 0.44542 0.45510 0.46056 0.47227 Eigenvalues --- 0.47656 0.48110 0.48497 0.48879 0.50091 Eigenvalues --- 0.50486 0.51525 0.52834 0.54511 0.57546 Eigenvalues --- 0.58970 0.63045 1.25397 Eigenvalue 1 is 8.64D-07 Eigenvector: D48 D52 D16 D50 D74 1 -0.28709 -0.23532 0.22516 -0.21120 0.20022 D73 D76 D15 D75 D6 1 0.18910 0.18405 0.17535 0.17292 -0.16932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-2.68979705D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00655 0.69304 0.27531 0.04281 -0.01771 Iteration 1 RMS(Cart)= 0.00012447 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 3.27523 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24648 0.00000 0.00001 0.00000 0.00002 3.24649 R3 2.55972 0.00000 0.00001 0.00000 0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65428 -0.00001 -0.00002 0.00001 -0.00001 2.65427 R6 1.84122 0.00000 0.00001 0.00000 0.00001 1.84123 R7 2.55565 -0.00001 -0.00003 0.00001 -0.00002 2.55563 R8 2.54001 0.00000 -0.00001 0.00000 0.00000 2.54001 R9 2.73588 -0.00001 -0.00002 0.00001 -0.00002 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56894 0.00001 0.00002 0.00000 0.00002 2.56896 R12 2.49747 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46230 0.00000 0.00000 0.00000 0.00001 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00001 0.00001 0.00000 0.00000 2.19185 R16 2.04250 0.00000 0.00001 0.00000 0.00001 2.04251 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93580 -0.00001 -0.00001 -0.00001 -0.00003 2.93577 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06039 0.00000 -0.00001 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00001 0.00000 2.95520 R22 2.88411 0.00000 0.00002 0.00000 0.00002 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06378 -0.00001 -0.00002 0.00000 -0.00002 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06411 R29 2.58134 0.00001 0.00001 0.00000 0.00002 2.58136 R30 2.04049 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71254 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64614 -0.00001 -0.00001 0.00000 -0.00001 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00001 2.64541 R35 2.61839 0.00001 0.00001 0.00000 0.00002 2.61841 R36 2.04920 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64508 0.00000 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 0.00000 0.00001 0.00000 0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 -0.00001 -0.00001 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 -0.00001 0.00001 0.00000 2.63597 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11320 0.00000 0.00001 0.00001 0.00002 2.11321 A5 2.25533 0.00000 -0.00002 -0.00001 -0.00002 2.25531 A6 1.78842 0.00000 0.00002 0.00000 0.00002 1.78844 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78575 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00888 -0.00001 -0.00002 -0.00001 -0.00002 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00002 2.15151 A12 1.92893 0.00000 0.00000 -0.00001 0.00000 1.92892 A13 2.14437 0.00000 0.00001 0.00000 0.00001 2.14438 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95452 -0.00001 -0.00003 0.00001 -0.00002 1.95450 A16 1.90045 0.00000 0.00000 -0.00001 -0.00002 1.90043 A17 1.86043 0.00000 0.00003 0.00000 0.00003 1.86046 A18 1.93140 0.00000 0.00002 0.00000 0.00001 1.93142 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89704 0.00000 -0.00001 0.00002 0.00001 1.89704 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91493 0.00000 0.00001 -0.00001 0.00001 1.91494 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A26 1.92758 0.00000 -0.00001 0.00001 0.00000 1.92758 A27 1.94417 0.00000 0.00002 0.00001 0.00003 1.94421 A28 1.92661 0.00000 0.00000 0.00001 0.00001 1.92662 A29 1.88492 0.00000 -0.00003 0.00000 -0.00003 1.88489 A30 1.91485 0.00000 -0.00004 0.00000 -0.00004 1.91481 A31 1.90214 0.00000 0.00003 -0.00001 0.00002 1.90216 A32 1.88996 0.00000 0.00001 0.00000 0.00001 1.88997 A33 1.92297 0.00000 -0.00003 0.00000 -0.00002 1.92295 A34 1.92519 0.00000 0.00002 0.00000 0.00002 1.92521 A35 1.92881 0.00000 -0.00001 0.00001 0.00000 1.92880 A36 1.89862 0.00000 0.00000 -0.00001 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89077 0.00000 0.00001 0.00000 0.00001 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14654 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 -0.00001 1.92594 A43 2.10965 0.00000 0.00001 0.00001 0.00001 2.10966 A44 2.24737 0.00000 -0.00001 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00002 0.00000 0.00002 2.08176 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20843 A48 2.11335 0.00000 -0.00001 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09042 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 -0.00001 2.10629 A52 2.10034 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07641 0.00000 0.00002 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00001 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00001 0.00000 0.00000 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0.00000 -0.00003 -0.00003 -0.00006 0.00726 D86 3.13924 0.00000 -0.00001 -0.00001 -0.00002 3.13922 D87 -3.11609 0.00000 0.00000 -0.00001 -0.00001 -3.11610 D88 0.01584 0.00000 0.00002 0.00001 0.00003 0.01586 D89 3.13778 0.00000 0.00011 0.00003 0.00014 3.13792 D90 0.00029 0.00000 0.00005 0.00001 0.00007 0.00035 D91 0.00584 0.00000 0.00009 0.00001 0.00010 0.00594 D92 -3.13166 0.00000 0.00003 0.00000 0.00003 -3.13163 D93 -3.14143 0.00000 -0.00008 0.00000 -0.00008 -3.14151 D94 0.00340 0.00000 -0.00011 -0.00002 -0.00013 0.00327 D95 -0.00393 0.00000 -0.00002 0.00001 -0.00001 -0.00395 D96 3.14090 0.00000 -0.00005 -0.00001 -0.00006 3.14084 D97 0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00003 D98 -3.13498 0.00000 -0.00003 -0.00001 -0.00004 -3.13502 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10974 0.00000 0.00001 -0.00002 -0.00001 -3.10975 D102 0.02731 0.00000 0.00000 -0.00001 -0.00001 0.02730 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D104 3.13885 0.00000 -0.00002 0.00001 -0.00001 3.13884 D105 -0.02203 0.00000 0.00000 0.00002 0.00001 -0.02202 D106 3.10884 0.00000 -0.00001 0.00002 0.00001 3.10885 D107 -3.13282 0.00000 0.00002 -0.00001 0.00001 -3.13281 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13910 0.00000 0.00002 0.00001 0.00002 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00047 D111 0.00207 0.00000 0.00003 0.00000 0.00003 0.00210 D112 -3.13750 0.00000 0.00002 0.00000 0.00001 -3.13749 D113 -3.14037 0.00000 -0.00002 -0.00001 -0.00002 -3.14040 D114 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 -0.00001 -0.00082 D116 3.14027 0.00000 0.00001 0.00001 0.00002 3.14028 D117 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14117 0.00000 -0.00002 0.00001 -0.00001 3.14116 D119 -3.14038 0.00000 0.00000 -0.00001 -0.00002 -3.14039 D120 0.00010 0.00000 -0.00003 -0.00001 -0.00004 0.00007 D121 3.13176 0.00000 -0.00002 0.00001 -0.00001 3.13174 D122 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13980 0.00000 0.00001 0.00000 0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000556 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-4.085190D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.928227 6.677998 2 9 0 -2.006075 10.812897 2.835712 3 9 0 2.412818 9.467889 0.000691 4 8 0 1.072919 8.393315 4.472301 5 7 0 1.117138 11.170549 5.083919 6 7 0 2.152966 10.907453 5.912635 7 7 0 2.697878 12.553122 4.460767 8 7 0 -0.511550 7.358216 6.486474 9 7 0 3.790123 4.280718 11.977618 10 6 0 3.071674 11.761082 5.500487 11 6 0 1.462133 12.146996 4.227080 12 6 0 -0.104690 10.396400 5.145745 13 6 0 -0.064390 9.169162 4.194030 14 6 0 -1.365351 8.319974 4.372716 15 6 0 -1.374456 7.104859 3.433980 16 6 0 -1.499609 7.859718 5.800882 17 6 0 -2.209238 7.235782 8.041020 18 6 0 -0.891010 7.006976 7.765569 19 6 0 2.997990 4.743185 11.267710 20 6 0 0.109619 6.428497 8.681397 21 6 0 -0.108311 6.397795 10.064264 22 6 0 0.832975 5.842741 10.916200 23 6 0 2.017539 5.315266 10.389168 24 6 0 2.251158 5.348101 9.010035 25 6 0 1.300409 5.902009 8.167080 26 6 0 0.062951 9.652254 2.751898 27 6 0 1.188426 9.324773 1.997823 28 6 0 1.313952 9.798685 0.702178 29 6 0 0.353991 10.599444 0.106104 30 6 0 -0.774501 10.932279 0.847000 31 6 0 -0.898448 10.457800 2.141544 32 1 0 4.043355 11.818659 5.970334 33 1 0 0.791333 12.526660 3.469910 34 1 0 0.903402 7.945387 5.320806 35 1 0 -2.219743 8.957848 4.136493 36 1 0 -2.757726 7.022212 8.946273 37 1 0 -1.011400 6.824877 10.486081 38 1 0 0.658453 5.824463 11.985759 39 1 0 3.169726 4.939506 8.604698 40 1 0 1.475075 5.923701 7.097901 41 1 0 1.961429 8.704422 2.430910 42 1 0 0.486609 10.952703 -0.909208 43 1 0 -1.557564 11.555712 0.432440 44 1 0 -0.946318 11.045169 4.901545 45 1 0 -0.209464 10.061807 6.178142 46 1 0 -0.495615 6.482431 3.615014 47 1 0 -2.271353 6.503960 3.600413 48 1 0 -1.365701 7.427327 2.390424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904925 0.000000 3 F 8.728040 5.419686 0.000000 4 O 4.648895 4.244173 4.790129 0.000000 5 N 5.472302 3.864816 5.515164 2.844127 0.000000 6 N 5.995117 5.174361 6.090234 3.092241 1.352380 7 N 7.660981 5.272225 5.430673 4.465941 2.190564 8 N 2.553165 5.243709 7.420783 2.763849 4.376490 9 N 9.348774 12.642772 13.124423 8.979222 10.106319 10 C 7.270232 5.812367 5.995046 4.048956 2.083860 11 C 6.606985 3.967894 5.093503 3.781764 1.344114 12 C 4.096509 3.020759 5.802720 2.419223 1.447754 13 C 4.035609 2.883926 4.879538 1.404581 2.488666 14 C 2.848979 2.997928 5.891254 2.441405 3.846341 15 C 3.717651 3.808729 5.631591 2.954297 5.045807 16 C 1.733182 4.215449 7.178824 2.944105 4.280538 17 C 1.717970 6.319197 9.539003 4.984796 5.940674 18 C 2.539571 6.327076 8.790034 4.077323 5.344085 19 C 8.191496 11.531724 12.231556 7.950278 9.115255 20 C 3.986022 7.607309 9.481417 4.743937 6.036886 21 C 4.704235 8.680242 10.819291 6.053714 7.006051 22 C 6.078558 9.902370 11.609734 6.934467 7.904542 23 C 6.760530 10.171928 11.194685 6.736171 7.952404 24 C 6.292497 9.279563 9.907929 5.590403 7.113458 25 C 4.975476 7.967004 8.980137 4.462034 6.107126 26 C 5.265426 2.373812 3.622845 2.358972 2.975709 27 C 6.429448 3.622348 2.346946 2.646506 3.596658 28 C 7.599865 4.074699 1.344997 4.030756 4.595694 29 C 7.843904 3.614725 2.351658 4.944446 5.068254 30 C 6.924314 2.342222 3.608279 4.796051 4.646133 31 C 5.600433 1.354548 4.065422 3.685216 3.637055 32 H 8.071247 6.887163 6.619774 4.774995 3.125464 33 H 6.764449 3.341359 4.901100 4.262467 2.133123 34 H 4.125939 4.781565 5.735850 0.974339 3.240905 35 H 2.849058 2.275718 6.231020 3.357542 4.114417 36 H 2.453821 7.230023 10.617876 6.047329 6.865934 37 H 4.432290 8.684575 11.342583 6.555146 7.252510 38 H 6.777202 10.756744 12.648882 7.951279 8.742221 39 H 7.114948 9.724548 9.752338 5.779455 7.445461 40 H 4.914995 7.361311 7.988180 3.626913 5.631488 41 H 6.571570 4.511166 2.587005 2.248002 3.719282 42 H 8.878067 4.500827 2.596704 5.987893 6.030140 43 H 7.363818 2.555123 4.506589 5.765473 5.379464 44 H 4.130324 2.333388 6.147355 3.360640 2.075291 45 H 3.542526 3.868305 6.737210 2.708923 2.046095 46 H 4.208158 4.652069 5.516817 2.616623 5.170793 47 H 3.467086 4.384299 6.609412 3.938782 5.954805 48 H 4.613236 3.474255 4.914460 3.348762 5.237472 6 7 8 9 10 6 N 0.000000 7 N 2.261212 0.000000 8 N 4.475044 6.433581 0.000000 9 N 9.131150 11.230703 7.624175 0.000000 10 C 1.320066 1.359437 5.761675 9.920949 0.000000 11 C 2.203364 1.321596 5.650902 11.285774 2.088329 12 C 2.438505 3.602088 3.345691 9.962209 3.475268 13 C 3.300292 4.376353 2.955465 9.966864 4.273146 14 C 4.630870 5.868316 2.474252 10.036385 5.727153 15 C 5.748579 6.879082 3.182218 10.375085 6.761578 16 C 4.758412 6.437613 1.302997 8.884963 6.017268 17 C 6.086050 8.072924 2.305156 7.760253 7.404099 18 C 5.283263 7.386580 1.379653 6.861985 6.590522 19 C 8.209085 10.364345 6.481935 1.159879 9.083896 20 C 5.648217 7.875521 2.463315 5.387405 6.879565 21 C 6.533484 8.784187 3.726338 4.831223 7.726915 22 C 7.240811 9.496299 4.871025 3.508738 8.328774 23 C 7.164512 9.380584 5.079465 2.595287 8.158367 24 C 6.364740 8.532745 4.247527 3.509168 7.356392 25 C 5.555524 7.741252 2.868480 4.831920 6.676589 26 C 3.991734 4.275290 4.420375 11.307480 4.588497 27 C 4.331393 4.332064 5.187027 11.480749 4.663784 28 C 5.392790 4.860985 6.538075 12.795113 5.473971 29 C 6.086624 5.317308 7.208595 13.880423 6.150982 30 C 5.850755 5.267244 6.681821 13.746624 6.093843 31 C 4.871802 4.764739 5.351217 12.525469 5.361242 32 H 2.099332 2.151403 6.396023 9.642206 1.080849 33 H 3.231530 2.148817 6.124539 12.221677 3.147906 34 H 3.268869 5.019067 1.925004 8.128720 4.392404 35 H 5.106488 6.100340 3.316497 10.930566 6.141473 36 H 6.957941 8.970749 3.347957 7.718753 8.265121 37 H 6.899061 9.103623 4.065853 5.634895 8.117498 38 H 8.059354 10.298525 5.827817 3.491500 9.117337 39 H 6.625511 8.681126 4.887620 3.492203 7.495308 40 H 5.167415 7.238712 2.525542 5.645393 6.259064 41 H 4.124614 4.413069 4.937154 10.679555 4.471926 42 H 7.022559 6.023926 8.283282 14.882837 6.958464 43 H 6.649874 5.943992 7.440728 14.656548 6.867105 44 H 3.262949 3.968423 4.036662 10.874855 4.124988 45 H 2.523229 4.196268 2.737832 9.113265 3.756677 46 H 5.645783 6.911367 3.002088 9.651332 6.644149 47 H 6.656705 7.875648 3.486546 10.576476 7.732758 48 H 6.074394 6.860960 4.184731 11.331281 6.938604 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346469 1.553543 0.000000 14 C 4.760459 2.549193 1.563825 0.000000 15 C 5.839382 3.921311 2.560331 1.535517 0.000000 16 C 5.443301 2.968124 2.521204 1.506492 2.487509 17 C 7.221158 4.775064 4.810162 3.917151 4.683889 18 C 6.669182 4.355452 4.256082 3.668843 4.359583 19 C 10.331783 8.891789 8.888441 8.909158 9.277020 20 C 7.373700 5.318930 5.260987 4.931324 5.495028 21 C 8.342202 6.338824 6.491691 6.137479 6.787027 22 C 9.213240 7.410342 7.553668 7.333928 7.902487 23 C 9.216959 7.603635 7.587271 7.527942 7.942475 24 C 8.350101 6.779976 6.569336 6.589074 6.879220 25 C 7.385771 5.594848 5.321851 5.229726 5.568123 26 C 3.218323 2.512441 1.526217 2.538123 3.003431 27 C 3.606860 3.567904 2.533197 3.629258 3.682245 28 C 4.238096 4.702669 3.806463 4.778923 4.684760 29 C 4.539311 5.064544 4.351080 5.133819 5.125857 30 C 4.231194 4.383494 3.849084 4.427631 4.658492 31 C 3.574239 3.107901 2.562994 3.125128 3.624801 32 H 3.132004 4.461956 5.200832 6.636813 7.616146 33 H 1.080474 2.854696 3.539690 4.812749 5.838481 34 H 4.377434 2.656004 1.924544 2.487254 3.074937 35 H 4.871866 2.749812 2.166451 1.092095 2.154438 36 H 8.145023 5.733040 5.869179 4.953818 5.683805 37 H 8.580117 6.488227 6.781033 6.303478 7.066989 38 H 10.040788 8.262614 8.510027 8.263279 8.882852 39 H 8.603913 7.243193 6.914007 7.064287 7.216278 40 H 6.853553 5.129484 4.619031 4.608339 4.789497 41 H 3.914950 3.808145 2.725531 3.871159 3.833128 42 H 5.362782 6.109137 5.433936 6.185446 6.093664 43 H 4.885436 5.066566 4.698377 5.102227 5.371486 44 H 2.733050 1.090355 2.190383 2.807479 4.226475 45 H 3.308911 1.090308 2.180495 2.762176 4.198948 46 H 6.024508 4.220795 2.782039 2.169589 1.092040 47 H 6.795254 4.715248 3.510893 2.171450 1.092339 48 H 5.800450 4.242327 2.824959 2.174006 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226557 1.365998 0.000000 19 C 7.734816 6.613606 5.702110 0.000000 20 C 3.596578 2.537497 1.474666 4.227526 0.000000 21 C 4.716923 3.034738 2.503542 3.719559 1.400270 22 C 5.972907 4.411607 3.775453 2.453543 2.420888 23 C 6.316402 5.202675 4.266710 1.435408 2.792118 24 C 5.538514 4.939379 3.764809 2.453727 2.421043 25 C 4.155914 3.756656 2.486862 3.720021 1.399890 26 C 3.866663 6.243155 5.748428 10.258287 6.749351 27 C 4.882128 7.240733 6.554626 10.497441 7.363586 28 C 6.137793 8.534632 7.908665 11.833196 8.745086 29 C 6.585775 8.991510 8.551214 12.878973 9.538982 30 C 5.874297 8.214407 7.955386 12.693611 9.079840 31 C 4.527933 6.848604 6.598325 11.451024 7.747332 32 H 6.813691 8.024052 7.122017 8.900410 7.202637 33 H 5.697561 7.608670 7.193739 11.236436 8.050585 34 H 2.451994 4.194237 3.174491 7.071567 3.771554 35 H 2.120065 4.267429 4.329160 9.789912 5.699096 36 H 3.489664 1.079784 2.208828 6.611452 2.940123 37 H 4.822897 2.753540 2.729257 4.584713 2.161177 38 H 6.859461 5.077050 4.648568 2.675480 3.403658 39 H 6.179944 5.875701 4.633373 2.675756 3.404002 40 H 3.778779 4.023082 2.686564 4.593494 2.150988 41 H 4.903980 7.143157 6.283018 9.739347 6.904898 42 H 7.650943 10.059307 9.629036 13.897570 10.610856 43 H 6.517967 8.773651 8.655060 13.585531 9.854599 44 H 3.355896 5.095360 4.951029 9.787779 6.059368 45 H 2.579922 3.931390 3.509476 8.029894 4.423691 46 H 2.771812 4.805576 4.202212 8.590343 5.102691 47 H 2.697356 4.500934 4.416661 9.468566 5.611696 48 H 3.440366 5.716422 5.412412 10.249518 6.538392 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407627 1.399709 0.000000 24 C 2.789328 2.426804 1.399165 0.000000 25 C 2.414457 2.789205 2.407533 1.386113 0.000000 26 C 8.005719 9.042187 8.997653 7.904319 6.702226 27 C 8.678490 9.580623 9.336929 8.131078 7.056032 28 C 10.061687 10.963899 10.697376 9.471354 8.420751 29 C 10.818158 11.820060 11.680383 10.509797 9.377684 30 C 10.293848 11.396322 11.419251 10.342765 9.120989 31 C 8.937419 10.064352 10.147509 9.121689 7.867483 32 H 7.961304 8.395221 8.119369 7.370202 6.881584 33 H 9.047533 10.006185 10.068958 9.184541 8.136865 34 H 5.091071 5.977835 5.817828 4.708795 3.526228 35 H 6.793415 8.061477 8.385637 7.534630 6.162407 36 H 2.942652 4.262029 5.272453 5.281632 4.281408 37 H 1.084389 2.133380 3.385674 3.873482 3.402046 38 H 2.146807 1.083859 2.157662 3.408602 3.873039 39 H 3.873302 3.408707 2.157096 1.083981 2.147618 40 H 3.395760 3.872757 3.390707 2.142399 1.083569 41 H 8.238473 9.025673 8.650052 7.391463 6.418264 42 H 11.896142 12.886890 12.719188 11.528945 10.418771 43 H 11.021637 12.176286 12.282547 11.252375 9.997851 44 H 6.996715 8.149062 8.469371 7.717521 6.493351 45 H 5.342019 6.429338 6.724726 6.024393 4.851754 46 H 6.461423 7.448601 7.318973 6.159360 4.927869 47 H 6.816993 7.974635 8.117560 7.145148 5.828746 48 H 7.844029 8.946169 8.937953 7.824583 6.542514 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825261 2.428924 1.384935 0.000000 30 C 2.443036 2.785955 2.380681 1.390395 0.000000 31 C 1.394893 2.378959 2.720463 2.394093 1.384318 32 H 5.558349 5.490986 6.267648 7.034706 7.088438 33 H 3.050949 3.546379 3.921138 3.901362 3.445801 34 H 3.196723 3.609177 4.993495 5.876988 5.634875 35 H 2.758622 4.040316 4.998852 5.055984 4.099739 36 H 7.296822 8.315939 9.604815 10.031349 9.209779 37 H 8.304570 9.118072 10.486924 11.129042 10.480399 38 H 10.013531 10.596788 11.980957 12.807004 12.337548 39 H 8.131255 8.173549 9.460726 10.591948 10.566557 40 H 5.897792 6.136796 7.479756 8.485555 8.319869 41 H 2.146074 1.081635 2.145962 3.402894 3.867483 42 H 3.908241 3.404928 2.147747 1.083161 2.162193 43 H 3.410148 3.868846 3.377204 2.162172 1.083382 44 H 2.753147 3.993556 4.929222 4.988560 4.059754 45 H 3.461370 4.469046 5.690010 6.121779 5.431211 46 H 3.332379 3.678343 4.770397 5.475772 5.247936 47 H 4.010076 4.742926 5.666515 5.989625 5.425113 48 H 2.668710 3.205932 3.956520 4.270572 3.875095 31 32 33 34 35 31 C 0.000000 32 H 6.397890 0.000000 33 H 2.983304 4.162815 0.000000 34 H 4.434703 5.028263 4.942311 0.000000 35 H 2.824092 7.125560 4.716707 3.490231 0.000000 36 H 7.846306 8.838372 8.537290 5.234512 5.212494 37 H 9.101769 8.419049 9.218831 5.621573 6.806389 38 H 10.990920 9.141843 10.837748 6.998566 8.928219 39 H 9.421994 7.417941 9.465079 4.995547 8.072070 40 H 7.124405 6.528247 7.564979 2.751744 5.623849 41 H 3.367041 5.153679 4.130152 3.169709 4.522768 42 H 3.386797 7.792844 4.663354 6.930421 6.063240 43 H 2.135622 7.880844 3.960592 6.556441 4.572459 44 H 2.822216 5.161147 2.695149 3.633991 2.561996 45 H 4.114077 4.606103 3.796263 2.540222 3.070550 46 H 4.258750 7.390880 6.181424 2.647115 3.061413 47 H 4.432382 8.587088 6.757958 3.887999 2.512292 48 H 3.076367 7.833099 5.641036 3.742239 2.473993 36 37 38 39 40 36 H 0.000000 37 H 2.336580 0.000000 38 H 4.726876 2.457289 0.000000 39 H 6.291981 4.957423 4.303629 0.000000 40 H 4.747611 4.298190 4.956599 2.472026 0.000000 41 H 8.218893 8.789550 10.064147 7.331455 5.454334 42 H 11.095268 12.212108 13.878348 11.570309 9.506931 43 H 9.719998 11.124513 13.085761 11.528541 9.238226 44 H 5.985416 7.000154 8.945231 8.242226 6.075901 45 H 4.836871 5.447858 7.241325 6.598868 4.561530 46 H 5.816427 6.898903 8.475504 6.380617 4.040582 47 H 5.392899 7.007346 8.908396 7.556171 5.157990 48 H 6.714239 8.125770 9.936641 8.085576 5.700109 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950459 2.518389 0.000000 44 H 4.476397 5.985539 4.539513 0.000000 45 H 4.538393 7.176958 6.087874 1.771907 0.000000 46 H 3.518012 6.435580 6.082326 4.762025 4.411738 47 H 4.911844 6.909005 6.005476 4.906245 4.853282 48 H 3.564043 5.171740 4.573191 4.423844 4.756487 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774683 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318799 0.0729695 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4599846287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4175279599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000047 -0.000027 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3670 3558. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3661 3473. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000001896 0.000000944 2 9 0.000001262 0.000000616 0.000002410 3 9 -0.000001608 -0.000000716 -0.000000543 4 8 -0.000001460 0.000000812 -0.000001719 5 7 0.000002769 -0.000002933 0.000000605 6 7 -0.000002026 -0.000002881 -0.000001561 7 7 0.000008223 0.000001701 -0.000003198 8 7 -0.000002022 0.000000010 -0.000000483 9 7 0.000002023 -0.000003354 -0.000000483 10 6 -0.000000757 -0.000000425 -0.000001665 11 6 0.000000178 -0.000002587 0.000003734 12 6 0.000001148 0.000002532 0.000001775 13 6 0.000002124 -0.000002840 0.000000593 14 6 -0.000000748 0.000003236 -0.000000299 15 6 -0.000002280 0.000000681 -0.000001152 16 6 0.000002050 0.000001614 0.000001872 17 6 0.000001172 0.000002100 -0.000001216 18 6 -0.000000850 0.000001030 0.000002497 19 6 -0.000002824 -0.000002169 -0.000002716 20 6 0.000002182 -0.000000418 -0.000000851 21 6 0.000003340 0.000000124 0.000000537 22 6 -0.000001896 -0.000001457 -0.000001367 23 6 0.000000667 -0.000002278 0.000000093 24 6 -0.000000017 0.000000083 -0.000002308 25 6 -0.000002562 -0.000001985 -0.000000062 26 6 -0.000003293 -0.000000078 -0.000001343 27 6 -0.000002346 0.000000350 -0.000000043 28 6 0.000001255 -0.000000345 -0.000000468 29 6 -0.000003319 0.000000866 0.000001127 30 6 -0.000000502 0.000002125 -0.000001516 31 6 0.000001897 -0.000000544 0.000002611 32 1 0.000002790 -0.000002388 -0.000000778 33 1 0.000001530 0.000000108 0.000000508 34 1 -0.000001387 -0.000000322 0.000000629 35 1 -0.000000708 0.000002799 0.000000781 36 1 0.000000308 0.000001535 -0.000000064 37 1 0.000001126 -0.000000079 0.000000248 38 1 0.000000971 -0.000001013 -0.000000902 39 1 -0.000000918 -0.000002734 -0.000001903 40 1 -0.000001137 -0.000001052 -0.000000294 41 1 -0.000001314 -0.000000467 -0.000000421 42 1 -0.000000710 0.000001180 0.000000177 43 1 0.000000054 0.000001820 0.000001597 44 1 0.000001589 -0.000000426 0.000002233 45 1 0.000000413 0.000001970 -0.000000518 46 1 -0.000000708 0.000000286 0.000000570 47 1 -0.000001853 0.000002186 0.000000678 48 1 -0.000001795 0.000001833 0.000001657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008223 RMS 0.000001772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004323 RMS 0.000001035 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 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= -3.12D-09 DEPred=-4.09D-09 R= 7.64D-01 Trust test= 7.64D-01 RLast= 5.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00189 0.00231 0.00258 0.00411 Eigenvalues --- 0.00467 0.00679 0.00731 0.01061 0.01305 Eigenvalues --- 0.01329 0.01405 0.01554 0.01685 0.01767 Eigenvalues --- 0.01780 0.01896 0.01996 0.02013 0.02120 Eigenvalues --- 0.02130 0.02153 0.02190 0.02201 0.02242 Eigenvalues --- 0.02273 0.02384 0.02451 0.02516 0.02614 Eigenvalues --- 0.02838 0.03306 0.03505 0.03972 0.04132 Eigenvalues --- 0.04367 0.04460 0.04778 0.05161 0.05209 Eigenvalues --- 0.05351 0.05413 0.05709 0.05930 0.06517 Eigenvalues --- 0.07117 0.07356 0.07913 0.08230 0.10018 Eigenvalues --- 0.11270 0.11806 0.12465 0.13334 0.13667 Eigenvalues --- 0.13832 0.14198 0.14584 0.14674 0.15054 Eigenvalues --- 0.15191 0.15566 0.15751 0.16258 0.16330 Eigenvalues --- 0.16697 0.17328 0.18221 0.18878 0.19246 Eigenvalues --- 0.19572 0.20204 0.20841 0.21228 0.21441 Eigenvalues --- 0.22098 0.22376 0.22531 0.22842 0.23222 Eigenvalues --- 0.23545 0.24064 0.24412 0.24775 0.25516 Eigenvalues --- 0.26703 0.27020 0.28167 0.28585 0.29787 Eigenvalues --- 0.30257 0.31242 0.31856 0.32552 0.33150 Eigenvalues --- 0.33559 0.34172 0.34430 0.34503 0.34689 Eigenvalues --- 0.34809 0.35115 0.35391 0.35414 0.35507 Eigenvalues --- 0.35583 0.35637 0.35901 0.36042 0.36239 Eigenvalues --- 0.36450 0.36538 0.37657 0.37865 0.38811 Eigenvalues --- 0.39846 0.41112 0.41550 0.42050 0.43728 Eigenvalues --- 0.44346 0.44628 0.45547 0.45637 0.47277 Eigenvalues --- 0.47611 0.47745 0.48412 0.49011 0.49965 Eigenvalues --- 0.50696 0.51235 0.52696 0.54719 0.57610 Eigenvalues --- 0.58797 0.61782 1.24682 Eigenvalue 1 is 1.38D-06 Eigenvector: D48 D52 D16 D50 D6 1 -0.26206 -0.21098 0.21095 -0.19255 -0.18281 D7 D5 D62 D60 D61 1 -0.17019 -0.16945 0.16518 0.16392 0.16038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-5.01123590D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03467 0.00744 0.61622 0.32663 0.01504 Iteration 1 RMS(Cart)= 0.00009465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 -0.00001 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49745 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00000 2.63383 R44 2.63597 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00001 0.00000 0.00001 2.61715 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 -0.00001 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-0.00001 -0.00001 -0.00875 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-8.443940D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.928244 6.677955 2 9 0 -2.006144 10.812799 2.835745 3 9 0 2.412808 9.468123 0.000662 4 8 0 1.072931 8.393287 4.472234 5 7 0 1.117137 11.170485 5.083931 6 7 0 2.152951 10.907330 5.912641 7 7 0 2.697929 12.553030 4.460825 8 7 0 -0.511529 7.358198 6.486452 9 7 0 3.790089 4.280753 11.977678 10 6 0 3.071687 11.760945 5.500527 11 6 0 1.462165 12.146951 4.227129 12 6 0 -0.104703 10.396357 5.145725 13 6 0 -0.064388 9.169125 4.193992 14 6 0 -1.365326 8.319914 4.372670 15 6 0 -1.374375 7.104781 3.433954 16 6 0 -1.499580 7.859689 5.800844 17 6 0 -2.209214 7.235850 8.041003 18 6 0 -0.890990 7.007012 7.765564 19 6 0 2.997955 4.743199 11.267757 20 6 0 0.109630 6.428536 8.681405 21 6 0 -0.108268 6.397932 10.064279 22 6 0 0.832993 5.842859 10.916227 23 6 0 2.017518 5.315282 10.389203 24 6 0 2.251112 5.348032 9.010062 25 6 0 1.300374 5.901939 8.167096 26 6 0 0.062921 9.652249 2.751869 27 6 0 1.188415 9.324855 1.997783 28 6 0 1.313923 9.798829 0.702160 29 6 0 0.353919 10.599566 0.106119 30 6 0 -0.774588 10.932314 0.847024 31 6 0 -0.898512 10.457772 2.141550 32 1 0 4.043373 11.818467 5.970374 33 1 0 0.791379 12.526655 3.469966 34 1 0 0.903431 7.945375 5.320753 35 1 0 -2.219733 8.957760 4.136427 36 1 0 -2.757709 7.022313 8.946258 37 1 0 -1.011322 6.825094 10.486093 38 1 0 0.658485 5.824652 11.985790 39 1 0 3.169647 4.939361 8.604725 40 1 0 1.475022 5.923559 7.097913 41 1 0 1.961449 8.704529 2.430850 42 1 0 0.486528 10.952883 -0.909174 43 1 0 -1.557681 11.555731 0.432497 44 1 0 -0.946322 11.045131 4.901515 45 1 0 -0.209508 10.061777 6.178121 46 1 0 -0.495534 6.482367 3.615043 47 1 0 -2.271275 6.503878 3.600352 48 1 0 -1.365568 7.427235 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728045 5.419685 0.000000 4 O 4.648889 4.244154 4.790146 0.000000 5 N 5.472217 3.864863 5.515108 2.844109 0.000000 6 N 5.995005 5.174389 6.090183 3.092188 1.352376 7 N 7.660904 5.272342 5.430561 4.465894 2.190569 8 N 2.553166 5.243644 7.420849 2.763873 4.376431 9 N 9.348782 12.642741 13.124581 8.979286 10.106277 10 C 7.270126 5.812436 5.994970 4.048893 2.083857 11 C 6.606915 3.968007 5.093414 3.781742 1.344112 12 C 4.096436 3.020747 5.802684 2.419235 1.447752 13 C 4.035571 2.883906 4.879540 1.404578 2.488661 14 C 2.848969 2.997877 5.891276 2.441392 3.846333 15 C 3.717679 3.808725 5.631664 2.954248 5.045791 16 C 1.733183 4.215362 7.178854 2.944103 4.280484 17 C 1.717969 6.319059 9.539036 4.984801 5.940558 18 C 2.539574 6.326982 8.790099 4.077348 5.343991 19 C 8.191502 11.531690 12.231710 7.950345 9.115217 20 C 3.986027 7.607234 9.481509 4.743977 6.036801 21 C 4.704247 8.680132 10.819347 6.053729 7.005908 22 C 6.078567 9.902283 11.609820 6.934501 7.904430 23 C 6.760537 10.171887 11.194826 6.736236 7.952358 24 C 6.292496 9.279553 9.908106 5.590489 7.113463 25 C 4.975475 7.966989 8.980301 4.462123 6.107132 26 C 5.265375 2.373803 3.622846 2.358975 2.975723 27 C 6.429435 3.622343 2.346945 2.646520 3.596629 28 C 7.599845 4.074698 1.344996 4.030768 4.595659 29 C 7.843849 3.614724 2.351661 4.944453 5.068241 30 C 6.924229 2.342226 3.608279 4.796054 4.646152 31 C 5.600339 1.354548 4.065421 3.685210 3.637087 32 H 8.071131 6.887229 6.619691 4.774914 3.125463 33 H 6.764398 3.341508 4.900992 4.262458 2.133119 34 H 4.125944 4.781528 5.735882 0.974340 3.240847 35 H 2.849035 2.275646 6.231008 3.357534 4.114440 36 H 2.453815 7.229869 10.617906 6.047336 6.865809 37 H 4.432309 8.684428 11.342597 6.555138 7.252318 38 H 6.777209 10.756634 12.648945 7.951300 8.742079 39 H 7.114943 9.724568 9.752558 5.779559 7.445515 40 H 4.914991 7.361336 7.988388 3.627040 5.631557 41 H 6.571587 4.511157 2.587008 2.248018 3.719226 42 H 8.878015 4.500828 2.596703 5.987901 6.030118 43 H 7.363706 2.555126 4.506592 5.765471 5.379489 44 H 4.130262 2.333369 6.147281 3.360646 2.075295 45 H 3.542439 3.868257 6.737207 2.708977 2.046087 46 H 4.208164 4.652085 5.516969 2.616577 5.170764 47 H 3.467153 4.384258 6.609474 3.938751 5.954794 48 H 4.613271 3.474294 4.914486 3.348670 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.474936 6.433511 0.000000 9 N 9.131069 11.230603 7.624182 0.000000 10 C 1.320065 1.359438 5.761568 9.920830 0.000000 11 C 2.203359 1.321600 5.650854 11.285712 2.088325 12 C 2.438494 3.602093 3.345663 9.962208 3.475261 13 C 3.300258 4.376346 2.955464 9.966893 4.273118 14 C 4.630822 5.868312 2.474256 10.036397 5.727115 15 C 5.748504 6.879065 3.182211 10.375068 6.761513 16 C 4.758319 6.437560 1.302995 8.884968 6.017182 17 C 6.085900 8.072801 2.305153 7.760261 7.403946 18 C 5.283123 7.386471 1.379656 6.861990 6.590379 19 C 8.209008 10.364255 6.481942 1.159880 9.083785 20 C 5.648081 7.875405 2.463316 5.387409 6.879416 21 C 6.533291 8.784001 3.726335 4.831225 7.726698 22 C 7.240652 9.496136 4.871027 3.508742 8.328584 23 C 7.164423 9.380491 5.079473 2.595287 8.158248 24 C 6.364703 8.532713 4.247536 3.509171 7.356333 25 C 5.555483 7.741228 2.868492 4.831921 6.676533 26 C 3.991733 4.275316 4.420381 11.307533 4.588507 27 C 4.331359 4.332011 5.187071 11.480853 4.663739 28 C 5.392759 4.860932 6.538118 12.795229 5.473935 29 C 6.086619 5.317318 7.208614 13.880511 6.150992 30 C 5.850776 5.267320 6.681815 13.746672 6.093895 31 C 4.871822 4.764822 5.351195 12.525492 5.361293 32 H 2.099333 2.151404 6.395894 9.642043 1.080850 33 H 3.231524 2.148820 6.124517 12.221633 3.147903 34 H 3.268762 5.018982 1.925031 8.128770 4.392292 35 H 5.106479 6.100377 3.316501 10.930580 6.141477 36 H 6.957786 8.970615 3.347954 7.718764 8.264960 37 H 6.898822 9.103386 4.065848 5.634896 8.117232 38 H 8.059168 10.298325 5.827814 3.491509 9.117114 39 H 6.625530 8.681151 4.887628 3.492209 7.495309 40 H 5.167440 7.238758 2.525560 5.645392 6.259078 41 H 4.124545 4.412954 4.937220 10.679684 4.471826 42 H 7.022549 6.023923 8.283306 14.882936 6.958468 43 H 6.649902 5.944094 7.440705 14.656574 6.867175 44 H 3.262952 3.968442 4.036650 10.874856 4.124997 45 H 2.523223 4.196265 2.737813 9.113280 3.756667 46 H 5.645683 6.911332 3.002053 9.651286 6.644058 47 H 6.656640 7.875636 3.486566 10.576484 7.732701 48 H 6.074311 6.860937 4.184714 11.331247 6.938530 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346476 1.553550 0.000000 14 C 4.760472 2.549196 1.563818 0.000000 15 C 5.839397 3.921313 2.560320 1.535518 0.000000 16 C 5.443264 2.968088 2.521185 1.506490 2.487515 17 C 7.221049 4.774977 4.810127 3.917142 4.683912 18 C 6.669095 4.355395 4.256070 3.668846 4.359594 19 C 10.331729 8.891791 8.888471 8.909171 9.277004 20 C 7.373614 5.318888 5.260988 4.931328 5.495026 21 C 8.342049 6.338737 6.491665 6.137477 6.787037 22 C 9.213113 7.410284 7.553661 7.333931 7.902489 23 C 9.216901 7.603631 7.587298 7.527956 7.942464 24 C 8.350100 6.780011 6.569386 6.589090 6.879193 25 C 7.385775 5.594883 5.321902 5.229744 5.568100 26 C 3.218355 2.512437 1.526215 2.538110 3.003440 27 C 3.606819 3.567886 2.533200 3.629269 3.682284 28 C 4.238049 4.702638 3.806463 4.778934 4.684820 29 C 4.539310 5.064510 4.351074 5.133817 5.125916 30 C 4.231255 4.383472 3.849079 4.427616 4.658536 31 C 3.574319 3.107888 2.562984 3.125100 3.624818 32 H 3.132002 4.461947 5.200793 6.636758 7.616052 33 H 1.080474 2.854698 3.539712 4.812788 5.838537 34 H 4.377377 2.655989 1.924534 2.487247 3.074900 35 H 4.871913 2.749835 2.166449 1.092095 2.154445 36 H 8.144902 5.732946 5.869141 4.953808 5.683829 37 H 8.579913 6.488097 6.780981 6.303471 7.067014 38 H 10.040626 8.262532 8.510004 8.263276 8.882857 39 H 8.603963 7.243262 6.914077 7.064305 7.216235 40 H 6.853624 5.129570 4.619117 4.608366 4.789462 41 H 3.914866 3.808124 2.725534 3.871179 3.833163 42 H 5.362767 6.109098 5.433930 6.185448 6.093736 43 H 4.885514 5.066539 4.698367 5.102203 5.371527 44 H 2.733058 1.090353 2.190387 2.807500 4.226503 45 H 3.308898 1.090307 2.180517 2.762183 4.198951 46 H 6.024512 4.220788 2.782039 2.169589 1.092041 47 H 6.795270 4.715252 3.510883 2.171452 1.092338 48 H 5.800464 4.242323 2.824927 2.174003 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226559 1.365997 0.000000 19 C 7.734821 6.613612 5.702113 0.000000 20 C 3.596580 2.537500 1.474666 4.227529 0.000000 21 C 4.716923 3.034753 2.503542 3.719559 1.400270 22 C 5.972909 4.411617 3.775454 2.453545 2.420889 23 C 6.316409 5.202681 4.266714 1.435407 2.792122 24 C 5.538519 4.939377 3.764810 2.453729 2.421043 25 C 4.155920 3.756651 2.486864 3.720021 1.399890 26 C 3.866643 6.243117 5.748422 10.258340 6.749363 27 C 4.882141 7.240741 6.554664 10.497544 7.363644 28 C 6.137804 8.534633 7.908702 11.833309 8.745144 29 C 6.585764 8.991475 8.551219 12.879058 9.539010 30 C 5.874263 8.214336 7.955359 12.693656 9.079834 31 C 4.527886 6.848522 6.598283 11.451046 7.747309 32 H 6.813588 8.023884 7.121850 8.900258 7.202457 33 H 5.697549 7.608584 7.193677 11.236401 8.050524 34 H 2.451997 4.194251 3.174520 7.071621 3.771592 35 H 2.120063 4.267411 4.329158 9.789926 5.699099 36 H 3.489659 1.079784 2.208826 6.611458 2.940127 37 H 4.822897 2.753567 2.729258 4.584712 2.161178 38 H 6.859459 5.077059 4.648565 2.675487 3.403657 39 H 6.179947 5.875695 4.633373 2.675761 3.404002 40 H 3.778788 4.023073 2.686566 4.593492 2.150986 41 H 4.904012 7.143197 6.283084 9.739477 6.904985 42 H 7.650936 10.059275 9.629046 13.897665 10.610889 43 H 6.517918 8.773552 8.655010 13.585554 9.854569 44 H 3.355880 5.095282 4.950984 9.787783 6.059336 45 H 2.579886 3.931286 3.509413 8.029911 4.423654 46 H 2.771795 4.805575 4.202196 8.590297 5.102660 47 H 2.697388 4.501002 4.416709 9.468573 5.611727 48 H 3.440368 5.716444 5.412416 10.249485 6.538380 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407628 1.399711 0.000000 24 C 2.789326 2.426805 1.399168 0.000000 25 C 2.414454 2.789204 2.407535 1.386112 0.000000 26 C 8.005699 9.042190 8.997699 7.904393 6.702297 27 C 8.678515 9.580672 9.337025 8.131206 7.056154 28 C 10.061710 10.963949 10.697479 9.471492 8.420879 29 C 10.818147 11.820077 11.680456 10.509907 9.377784 30 C 10.293803 11.396303 11.419285 10.342836 9.121052 31 C 8.937361 10.064318 10.147522 9.121734 7.867523 32 H 7.961054 8.394993 8.119209 7.370104 6.881492 33 H 9.047407 10.006082 10.068920 9.184558 8.136889 34 H 5.091086 5.977865 5.817883 4.708868 3.526310 35 H 6.793411 8.061479 8.385651 7.534647 6.162426 36 H 2.942679 4.262045 5.272460 5.281626 4.281399 37 H 1.084389 2.133378 3.385674 3.873481 3.402044 38 H 2.146804 1.083859 2.157665 3.408605 3.873038 39 H 3.873301 3.408710 2.157100 1.083982 2.147617 40 H 3.395756 3.872755 3.390707 2.142396 1.083568 41 H 8.238529 9.025752 8.650175 7.391617 6.418415 42 H 11.896135 12.886912 12.719269 11.529065 10.418880 43 H 11.021566 12.176241 12.282559 11.252424 9.997893 44 H 6.996637 8.149010 8.469370 7.717556 6.493388 45 H 5.341931 6.429287 6.724735 6.024444 4.851805 46 H 6.461404 7.448573 7.318931 6.159302 4.927815 47 H 6.817050 7.974676 8.117574 7.145133 5.828736 48 H 7.844027 8.946157 8.937928 7.824542 6.542480 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405785 1.385295 0.000000 29 C 2.825259 2.428922 1.384937 0.000000 30 C 2.443036 2.785956 2.380683 1.390392 0.000000 31 C 1.394887 2.378956 2.720463 2.394091 1.384321 32 H 5.558351 5.490934 6.267608 7.034719 7.088493 33 H 3.050988 3.546334 3.921077 3.901348 3.445868 34 H 3.196723 3.609198 4.993515 5.876998 5.634873 35 H 2.758591 4.040301 4.998831 5.055947 4.099692 36 H 7.296778 8.315944 9.604811 10.031303 9.209695 37 H 8.304518 9.118062 10.486906 11.128988 10.480312 38 H 10.013515 10.596818 11.980985 12.806996 12.337504 39 H 8.131358 8.173710 9.460903 10.592099 10.566665 40 H 5.897902 6.136961 7.479929 8.485700 8.319975 41 H 2.146075 1.081635 2.145962 3.402895 3.867484 42 H 3.908239 3.404925 2.147747 1.083161 2.162191 43 H 3.410144 3.868846 3.377208 2.162173 1.083382 44 H 2.753120 3.993509 4.929154 4.988485 4.059695 45 H 3.461377 4.469057 5.690003 6.121755 5.431183 46 H 3.332431 3.678446 4.770530 5.475898 5.248031 47 H 4.010066 4.742952 5.666557 5.989655 5.425120 48 H 2.668695 3.205923 3.956548 4.270625 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.397937 0.000000 33 H 2.983404 4.162815 0.000000 34 H 4.434689 5.028129 4.942276 0.000000 35 H 2.824039 7.125553 4.716776 3.490230 0.000000 36 H 7.846212 8.838196 8.537189 5.234528 5.212471 37 H 9.101674 8.418755 9.218653 5.621570 6.806377 38 H 10.990864 9.141582 10.837609 6.998585 8.928214 39 H 9.422070 7.417904 9.465144 4.995631 8.072090 40 H 7.124485 6.528224 7.565067 2.751864 5.623877 41 H 3.367036 5.153566 4.130070 3.169741 4.522766 42 H 3.386796 7.792852 4.663321 6.930433 6.063205 43 H 2.135622 7.880921 3.960682 6.556431 4.572402 44 H 2.822177 5.161159 2.695153 3.633983 2.562041 45 H 4.114054 4.606096 3.796249 2.540250 3.070565 46 H 4.258805 7.390753 6.181474 2.647063 3.061418 47 H 4.432365 8.587004 6.758010 3.887988 2.512284 48 H 3.076397 7.832995 5.641098 3.742168 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.336633 0.000000 38 H 4.726894 2.457281 0.000000 39 H 6.291970 4.957423 4.303635 0.000000 40 H 4.747594 4.298189 4.956597 2.472020 0.000000 41 H 8.218933 8.789572 10.064208 7.331642 5.454529 42 H 11.095225 12.212055 13.878344 11.570473 9.507085 43 H 9.719881 11.124398 13.085688 11.528630 9.238313 44 H 5.985327 7.000032 8.945153 8.242293 6.075983 45 H 4.836761 5.447719 7.241247 6.598958 4.561634 46 H 5.816428 6.898900 8.475479 6.380544 4.040512 47 H 5.392969 7.007431 8.908447 7.556130 5.157950 48 H 6.714266 8.125785 9.936633 8.085518 5.700063 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950459 2.518392 0.000000 44 H 4.476353 5.985455 4.539449 0.000000 45 H 4.538416 7.176927 6.087829 1.771892 0.000000 46 H 3.518109 6.435722 6.082416 4.762042 4.411729 47 H 4.911879 6.909048 6.005476 4.906273 4.853290 48 H 3.564010 5.171809 4.573265 4.423874 4.756485 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729696 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4648771455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4224204668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000049 0.000023 -0.000033 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2210 1157. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000001006 0.000002563 0.000001368 2 9 0.000000270 0.000001618 0.000000772 3 9 -0.000001372 -0.000000734 -0.000000824 4 8 -0.000001614 0.000000843 0.000001334 5 7 0.000001989 -0.000001256 0.000000305 6 7 0.000000349 -0.000002432 0.000000675 7 7 0.000002444 -0.000000889 -0.000000052 8 7 0.000000206 0.000000263 -0.000000240 9 7 -0.000000601 -0.000003085 -0.000002461 10 6 0.000002917 -0.000000932 -0.000002748 11 6 0.000002655 -0.000000896 -0.000000540 12 6 0.000001577 0.000001181 0.000000904 13 6 0.000000461 -0.000000017 -0.000000264 14 6 -0.000000891 0.000001183 0.000000622 15 6 -0.000001598 0.000001524 -0.000000054 16 6 -0.000001967 0.000000020 0.000002227 17 6 0.000000039 0.000000505 0.000000811 18 6 -0.000000550 0.000001533 -0.000000541 19 6 0.000000354 -0.000001993 -0.000000435 20 6 0.000001289 -0.000000476 0.000000203 21 6 0.000000905 -0.000000513 0.000000535 22 6 0.000000302 -0.000001374 -0.000001462 23 6 -0.000000782 -0.000001595 -0.000001949 24 6 0.000000104 -0.000001776 -0.000000096 25 6 -0.000001862 -0.000000174 -0.000000976 26 6 0.000001683 0.000000357 -0.000000576 27 6 -0.000002455 -0.000000563 0.000001802 28 6 -0.000000791 0.000000488 -0.000001270 29 6 -0.000000520 0.000000242 -0.000000109 30 6 -0.000002043 0.000001709 0.000002051 31 6 0.000000208 0.000002110 0.000000391 32 1 0.000001695 -0.000002148 -0.000000783 33 1 0.000001524 0.000000218 0.000000671 34 1 0.000000375 -0.000000553 -0.000000589 35 1 -0.000000324 0.000001974 0.000000994 36 1 0.000000553 0.000001467 0.000000723 37 1 0.000001308 0.000000021 -0.000000268 38 1 0.000001305 -0.000001241 -0.000000719 39 1 -0.000001335 -0.000002431 -0.000001381 40 1 -0.000001310 -0.000001021 -0.000001190 41 1 -0.000001250 -0.000000556 -0.000000516 42 1 -0.000000975 0.000000915 0.000000044 43 1 0.000000107 0.000001880 0.000001021 44 1 0.000001497 0.000000747 0.000000762 45 1 0.000001045 -0.000000649 -0.000000417 46 1 -0.000001605 0.000000513 0.000000161 47 1 -0.000002287 0.000001798 0.000000871 48 1 -0.000002037 0.000001635 0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003085 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 0.000001758 RMS 0.000000422 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 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= -5.60D-10 DEPred=-8.44D-10 R= 6.63D-01 Trust test= 6.63D-01 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00004 0.00188 0.00239 0.00340 0.00508 Eigenvalues --- 0.00565 0.00684 0.00885 0.00898 0.01188 Eigenvalues --- 0.01348 0.01545 0.01644 0.01722 0.01825 Eigenvalues --- 0.01942 0.01965 0.02028 0.02087 0.02128 Eigenvalues --- 0.02168 0.02184 0.02205 0.02227 0.02251 Eigenvalues --- 0.02292 0.02379 0.02394 0.02618 0.02754 Eigenvalues --- 0.02996 0.03408 0.03705 0.04021 0.04317 Eigenvalues --- 0.04569 0.04598 0.05014 0.05225 0.05278 Eigenvalues --- 0.05359 0.05536 0.05888 0.06280 0.06540 Eigenvalues --- 0.06933 0.07340 0.08149 0.08629 0.11158 Eigenvalues --- 0.11398 0.11921 0.12461 0.13476 0.13720 Eigenvalues --- 0.13804 0.14061 0.14438 0.14757 0.15138 Eigenvalues --- 0.15328 0.15348 0.15648 0.15865 0.16549 Eigenvalues --- 0.16692 0.17576 0.18037 0.19093 0.19387 Eigenvalues --- 0.19895 0.20386 0.21019 0.21144 0.21543 Eigenvalues --- 0.22127 0.22356 0.22582 0.22842 0.23268 Eigenvalues --- 0.23776 0.23925 0.24222 0.24683 0.25343 Eigenvalues --- 0.26161 0.27461 0.28326 0.29262 0.29993 Eigenvalues --- 0.30488 0.30955 0.32372 0.33117 0.33458 Eigenvalues --- 0.33891 0.34345 0.34467 0.34570 0.34719 Eigenvalues --- 0.34830 0.35042 0.35344 0.35450 0.35556 Eigenvalues --- 0.35642 0.35706 0.35856 0.36064 0.36206 Eigenvalues --- 0.36582 0.36813 0.37659 0.38146 0.38437 Eigenvalues --- 0.39453 0.41164 0.42355 0.42541 0.43772 Eigenvalues --- 0.43993 0.44026 0.45527 0.46479 0.47088 Eigenvalues --- 0.47912 0.48003 0.49143 0.49460 0.50100 Eigenvalues --- 0.50816 0.51293 0.52729 0.54638 0.58185 Eigenvalues --- 0.58400 0.61146 1.25859 Eigenvalue 1 is 4.09D-05 Eigenvector: D106 D105 D33 D6 D35 1 0.18916 0.18196 -0.18154 -0.17780 -0.17565 D15 D113 D102 D63 D67 1 0.15794 0.15610 -0.15308 -0.15282 -0.15113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-9.23226785D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20075 0.05741 0.00809 0.27228 0.46148 Iteration 1 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00001 0.00000 2.95518 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00001 0.00001 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00000 -0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00000 0.00001 0.00001 1.93142 A19 1.91789 0.00000 -0.00001 -0.00001 -0.00001 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91345 A22 1.92946 0.00000 0.00001 -0.00001 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00000 2.14654 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2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 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0.00001 0.00000 3.07583 D32 -1.09103 0.00000 0.00000 0.00001 0.00001 -1.09102 D33 3.07768 0.00000 0.00000 0.00002 0.00001 3.07770 D34 -1.08345 0.00000 0.00000 0.00001 0.00001 -1.08344 D35 1.03287 0.00000 0.00000 0.00001 0.00001 1.03289 D36 -1.11038 0.00000 0.00000 0.00001 0.00001 -1.11037 D37 1.01167 0.00000 0.00000 0.00001 0.00000 1.01168 D38 3.12800 0.00000 0.00000 0.00001 0.00001 3.12801 D39 -1.04274 0.00000 -0.00001 -0.00001 -0.00002 -1.04275 D40 1.08906 0.00000 -0.00001 -0.00001 -0.00002 1.08904 D41 -3.13098 0.00000 -0.00001 -0.00001 -0.00002 -3.13100 D42 3.12802 0.00000 0.00000 -0.00001 -0.00001 3.12801 D43 -1.02336 0.00000 0.00000 -0.00001 -0.00001 -1.02338 D44 1.03977 0.00000 0.00000 -0.00001 -0.00001 1.03977 D45 1.02343 0.00000 0.00000 -0.00001 -0.00001 1.02342 D46 -3.12795 0.00000 -0.00001 -0.00001 -0.00001 -3.12796 D47 -1.06481 0.00000 0.00000 -0.00001 -0.00001 -1.06482 D48 -0.02862 0.00000 0.00002 0.00001 0.00003 -0.02859 D49 -3.13843 0.00000 0.00001 0.00001 0.00003 -3.13840 D50 2.04359 0.00000 0.00002 0.00001 0.00002 2.04361 D51 -1.06622 0.00000 0.00001 0.00001 0.00002 -1.06620 D52 -2.13095 0.00000 0.00002 0.00001 0.00003 -2.13092 D53 1.04244 0.00000 0.00001 0.00001 0.00002 1.04246 D54 1.00725 0.00000 -0.00001 -0.00002 -0.00003 1.00723 D55 3.10366 0.00000 -0.00001 -0.00002 -0.00003 3.10364 D56 -1.08911 0.00000 -0.00001 -0.00002 -0.00003 -1.08914 D57 -1.13134 0.00000 -0.00001 -0.00002 -0.00003 -1.13137 D58 0.96507 0.00000 -0.00001 -0.00001 -0.00002 0.96504 D59 3.05548 0.00000 -0.00001 -0.00001 -0.00002 3.05545 D60 3.08523 0.00000 -0.00001 -0.00002 -0.00003 3.08520 D61 -1.10155 0.00000 -0.00001 -0.00002 -0.00003 -1.10158 D62 0.98886 0.00000 -0.00001 -0.00002 -0.00003 0.98884 D63 2.36972 0.00000 -0.00001 0.00001 0.00000 2.36973 D64 -0.78754 0.00000 0.00000 0.00000 -0.00001 -0.78755 D65 -1.76446 0.00000 -0.00001 0.00001 0.00000 -1.76446 D66 1.36146 0.00000 -0.00001 -0.00001 -0.00001 1.36145 D67 0.30969 0.00000 -0.00001 0.00001 0.00000 0.30970 D68 -2.84757 0.00000 0.00000 0.00000 -0.00001 -2.84758 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01465 D70 3.13762 0.00000 -0.00001 0.00000 0.00000 3.13762 D71 3.10451 0.00000 0.00000 -0.00001 0.00000 3.10451 D72 -0.02640 0.00000 0.00000 0.00000 0.00000 -0.02640 D73 2.83192 0.00000 -0.00001 -0.00001 -0.00001 2.83191 D74 -0.30742 0.00000 -0.00001 -0.00001 -0.00002 -0.30744 D75 -0.32084 0.00000 0.00000 -0.00001 -0.00002 -0.32085 D76 2.82301 0.00000 -0.00001 -0.00001 -0.00002 2.82299 D77 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D78 -0.02738 0.00000 0.00000 0.00000 0.00000 -0.02738 D79 -0.01115 0.00000 0.00000 -0.00001 -0.00001 -0.01115 D80 3.11197 0.00000 0.00000 0.00000 0.00000 3.11197 D81 -3.13632 0.00000 0.00000 0.00001 0.00001 -3.13631 D82 -0.00130 0.00000 -0.00001 0.00000 0.00000 -0.00131 D83 0.00748 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D87 -3.11609 0.00000 0.00000 -0.00001 -0.00001 -3.11610 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00001 0.00000 3.13791 D90 0.00035 0.00000 0.00000 0.00001 0.00000 0.00035 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D94 0.00328 0.00000 0.00001 0.00000 0.00001 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14084 0.00000 0.00001 0.00000 0.00001 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00001 0.00001 0.00001 -3.13500 D99 3.13837 0.00000 -0.00001 -0.00001 -0.00002 3.13835 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 -0.00001 0.00001 0.00000 -3.10972 D102 0.02732 0.00000 -0.00001 0.00001 0.00001 0.02733 D103 0.00179 0.00000 0.00000 0.00000 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D105 -0.02203 0.00000 0.00000 -0.00002 -0.00002 -0.02205 D106 3.10882 0.00000 0.00001 -0.00002 -0.00001 3.10881 D107 -3.13279 0.00000 -0.00001 -0.00001 -0.00002 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13913 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00002 -0.00002 -3.14041 D114 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00068 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00001 0.00008 D121 3.13173 0.00000 0.00001 0.00001 0.00002 3.13175 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.306737D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992854 7.928244 6.677968 2 9 0 -2.006131 10.812821 2.835734 3 9 0 2.412790 9.468040 0.000650 4 8 0 1.072928 8.393308 4.472256 5 7 0 1.117127 11.170509 5.083918 6 7 0 2.152932 10.907380 5.912645 7 7 0 2.697902 12.553071 4.460811 8 7 0 -0.511519 7.358200 6.486451 9 7 0 3.790039 4.280699 11.977714 10 6 0 3.071659 11.761004 5.500525 11 6 0 1.462147 12.146970 4.227106 12 6 0 -0.104709 10.396376 5.145717 13 6 0 -0.064392 9.169138 4.193995 14 6 0 -1.365327 8.319926 4.372678 15 6 0 -1.374372 7.104792 3.433963 16 6 0 -1.499575 7.859698 5.800852 17 6 0 -2.209198 7.235840 8.041008 18 6 0 -0.890974 7.007009 7.765565 19 6 0 2.997936 4.743162 11.267768 20 6 0 0.109648 6.428530 8.681404 21 6 0 -0.108247 6.397938 10.064276 22 6 0 0.833006 5.842854 10.916224 23 6 0 2.017521 5.315258 10.389200 24 6 0 2.251117 5.347999 9.010060 25 6 0 1.300385 5.901917 8.167093 26 6 0 0.062923 9.652249 2.751868 27 6 0 1.188405 9.324826 1.997781 28 6 0 1.313921 9.798791 0.702153 29 6 0 0.353935 10.599552 0.106114 30 6 0 -0.774565 10.932326 0.847021 31 6 0 -0.898497 10.457787 2.141546 32 1 0 4.043331 11.818554 5.970394 33 1 0 0.791360 12.526657 3.469934 34 1 0 0.903420 7.945378 5.320763 35 1 0 -2.219735 8.957772 4.136436 36 1 0 -2.757690 7.022295 8.946262 37 1 0 -1.011295 6.825110 10.486086 38 1 0 0.658500 5.824649 11.985787 39 1 0 3.169641 4.939302 8.604724 40 1 0 1.475025 5.923523 7.097908 41 1 0 1.961424 8.704480 2.430848 42 1 0 0.486551 10.952865 -0.909181 43 1 0 -1.557647 11.555755 0.432491 44 1 0 -0.946333 11.045147 4.901516 45 1 0 -0.209510 10.061789 6.178111 46 1 0 -0.495513 6.482396 3.615033 47 1 0 -2.271256 6.503870 3.600377 48 1 0 -1.365594 7.427251 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904811 0.000000 3 F 8.728031 5.419686 0.000000 4 O 4.648874 4.244154 4.790150 0.000000 5 N 5.472222 3.864843 5.515138 2.844104 0.000000 6 N 5.995004 5.174372 6.090230 3.092198 1.352374 7 N 7.660908 5.272312 5.430630 4.465905 2.190569 8 N 2.553165 5.243663 7.420823 2.763856 4.376447 9 N 9.348771 12.642785 13.124610 8.979318 10.106353 10 C 7.270126 5.812410 5.995032 4.048906 2.083853 11 C 6.606920 3.967974 5.093458 3.781741 1.344113 12 C 4.096443 3.020737 5.802699 2.419227 1.447752 13 C 4.035570 2.883906 4.879540 1.404578 2.488661 14 C 2.848968 2.997891 5.891262 2.441391 3.846331 15 C 3.717678 3.808737 5.631622 2.954251 5.045788 16 C 1.733180 4.215383 7.178837 2.944091 4.280489 17 C 1.717969 6.319090 9.539016 4.984784 5.940576 18 C 2.539574 6.327006 8.790075 4.077330 5.344009 19 C 8.191494 11.531723 12.231713 7.950359 9.115275 20 C 3.986027 7.607258 9.481485 4.743963 6.036827 21 C 4.704240 8.680149 10.819322 6.053707 7.005923 22 C 6.078558 9.902302 11.609799 6.934486 7.904456 23 C 6.760532 10.171913 11.194812 6.736236 7.952402 24 C 6.292500 9.279587 9.908094 5.590501 7.113519 25 C 4.975479 7.967020 8.980281 4.462127 6.107177 26 C 5.265379 2.373803 3.622845 2.358978 2.975721 27 C 6.429426 3.622340 2.346947 2.646524 3.596646 28 C 7.599843 4.074698 1.344996 4.030773 4.595672 29 C 7.843861 3.614723 2.351664 4.944458 5.068233 30 C 6.924251 2.342224 3.608284 4.796058 4.646130 31 C 5.600361 1.354547 4.065422 3.685213 3.637068 32 H 8.071125 6.887205 6.619775 4.774937 3.125456 33 H 6.764403 3.341467 4.901031 4.262453 2.133120 34 H 4.125924 4.781536 5.735878 0.974340 3.240870 35 H 2.849039 2.275667 6.231002 3.357532 4.114435 36 H 2.453814 7.229902 10.617886 6.047317 6.865828 37 H 4.432295 8.684436 11.342566 6.555104 7.252317 38 H 6.777200 10.756654 12.648926 7.951284 8.742103 39 H 7.114949 9.724612 9.752557 5.779589 7.445591 40 H 4.914997 7.361372 7.988371 3.627060 5.631617 41 H 6.571563 4.511155 2.587009 2.248022 3.719262 42 H 8.878030 4.500829 2.596708 5.987907 6.030109 43 H 7.363738 2.555125 4.506596 5.765475 5.379461 44 H 4.130268 2.333368 6.147313 3.360644 2.075295 45 H 3.542439 3.868253 6.737211 2.708951 2.046090 46 H 4.208178 4.652080 5.516888 2.616567 5.170748 47 H 3.467148 4.384293 6.609434 3.938745 5.954792 48 H 4.613259 3.474289 4.914461 3.348694 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474956 6.433528 0.000000 9 N 9.131161 11.230705 7.624197 0.000000 10 C 1.320067 1.359437 5.761588 9.920938 0.000000 11 C 2.203362 1.321600 5.650868 11.285797 2.088323 12 C 2.438492 3.602091 3.345680 9.962266 3.475257 13 C 3.300268 4.376353 2.955465 9.966933 4.273126 14 C 4.630828 5.868315 2.474256 10.036420 5.727120 15 C 5.748514 6.879069 3.182203 10.375082 6.761522 16 C 4.758326 6.437567 1.302997 8.884980 6.017189 17 C 6.085911 8.072818 2.305153 7.760243 7.403959 18 C 5.283141 7.386490 1.379657 6.861986 6.590398 19 C 8.209078 10.364331 6.481951 1.159880 9.083867 20 C 5.648109 7.875434 2.463321 5.387404 6.879446 21 C 6.533303 8.784018 3.726334 4.831209 7.726714 22 C 7.240679 9.496168 4.871027 3.508723 8.328617 23 C 7.164476 9.380547 5.079479 2.595286 8.158308 24 C 6.364773 8.532781 4.247548 3.509185 7.356409 25 C 5.555540 7.741280 2.868503 4.831931 6.676593 26 C 3.991741 4.275321 4.420380 11.307572 4.588513 27 C 4.331391 4.332052 5.187053 11.480888 4.663778 28 C 5.392785 4.860965 6.538105 12.795263 5.473965 29 C 6.086620 5.317312 7.208612 13.880548 6.150989 30 C 5.850761 5.267288 6.681822 13.746712 6.093870 31 C 4.871810 4.764798 5.351205 12.525533 5.361273 32 H 2.099329 2.151403 6.395915 9.642163 1.080850 33 H 3.231527 2.148823 6.124525 12.221711 3.147902 34 H 3.268801 5.019016 1.925008 8.128803 4.392332 35 H 5.106477 6.100374 3.316505 10.930601 6.141474 36 H 6.957797 8.970633 3.347953 7.718731 8.264974 37 H 6.898814 9.103385 4.065838 5.634873 8.117228 38 H 8.059190 10.298354 5.827814 3.491473 9.117142 39 H 6.625628 8.681246 4.887646 3.492236 7.495416 40 H 5.167518 7.238827 2.525576 5.645411 6.259158 41 H 4.124603 4.413027 4.937189 10.679716 4.471898 42 H 7.022549 6.023915 8.283304 14.882973 6.958462 43 H 6.649878 5.944048 7.440718 14.656615 6.867137 44 H 3.262943 3.968438 4.036665 10.874905 4.124987 45 H 2.523217 4.196266 2.737824 9.113330 3.756664 46 H 5.645686 6.911320 3.002055 9.651314 6.644058 47 H 6.656645 7.875641 3.486542 10.576462 7.732707 48 H 6.074330 6.860949 4.184711 11.331276 6.938550 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346476 1.553549 0.000000 14 C 4.760469 2.549194 1.563816 0.000000 15 C 5.839390 3.921310 2.560316 1.535519 0.000000 16 C 5.443268 2.968094 2.521184 1.506490 2.487514 17 C 7.221067 4.774994 4.810129 3.917142 4.683906 18 C 6.669113 4.355413 4.256072 3.668847 4.359588 19 C 10.331792 8.891835 8.888497 8.909184 9.277008 20 C 7.373640 5.318912 5.260994 4.931333 5.495023 21 C 8.342066 6.338749 6.491662 6.137473 6.787030 22 C 9.213142 7.410305 7.553665 7.333931 7.902483 23 C 9.216948 7.603666 7.587313 7.527963 7.942462 24 C 8.350157 6.780057 6.569412 6.589107 6.879197 25 C 7.385820 5.594922 5.321922 5.229758 5.568101 26 C 3.218351 2.512437 1.526216 2.538111 3.003433 27 C 3.606844 3.567894 2.533198 3.629257 3.682254 28 C 4.238067 4.702646 3.806464 4.778929 4.684798 29 C 4.539297 5.064508 4.351075 5.133823 5.125912 30 C 4.231219 4.383462 3.849079 4.427629 4.658547 31 C 3.574289 3.107880 2.562985 3.125113 3.624827 32 H 3.132000 4.461941 5.200807 6.636767 7.616072 33 H 1.080475 2.854695 3.539704 4.812778 5.838519 34 H 4.377400 2.656004 1.924541 2.487240 3.074888 35 H 4.871905 2.749830 2.166447 1.092094 2.154447 36 H 8.144922 5.732964 5.869143 4.953806 5.683821 37 H 8.579915 6.488095 6.780967 6.303457 7.067000 38 H 10.040653 8.262550 8.510007 8.263275 8.882851 39 H 8.604042 7.243324 6.914117 7.064330 7.216243 40 H 6.853682 5.129622 4.619148 4.608386 4.789463 41 H 3.914914 3.808140 2.725532 3.871158 3.833116 42 H 5.362753 6.109096 5.433932 6.185455 6.093734 43 H 4.885468 5.066527 4.698368 5.102221 5.371545 44 H 2.733059 1.090353 2.190392 2.807500 4.226504 45 H 3.308902 1.090306 2.180505 2.762171 4.198939 46 H 6.024488 4.220777 2.782021 2.169589 1.092042 47 H 6.795268 4.715252 3.510880 2.171455 1.092338 48 H 5.800460 4.242320 2.824930 2.173999 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226560 1.365997 0.000000 19 C 7.734828 6.613598 5.702110 0.000000 20 C 3.596584 2.537500 1.474667 4.227523 0.000000 21 C 4.716919 3.034748 2.503539 3.719549 1.400268 22 C 5.972908 4.411608 3.775450 2.453534 2.420885 23 C 6.316413 5.202672 4.266712 1.435406 2.792118 24 C 5.538532 4.939375 3.764814 2.453734 2.421044 25 C 4.155933 3.756650 2.486867 3.720024 1.399890 26 C 3.866644 6.243121 5.748423 10.258362 6.749366 27 C 4.882129 7.240729 6.554649 10.497557 7.363631 28 C 6.137798 8.534627 7.908691 11.833321 8.745134 29 C 6.585768 8.991482 8.551220 12.879075 9.539009 30 C 5.874276 8.214355 7.955370 12.693679 9.079844 31 C 4.527900 6.848542 6.598296 11.451072 7.747322 32 H 6.813596 8.023891 7.121866 8.900348 7.202485 33 H 5.697548 7.608600 7.193692 11.236457 8.050546 34 H 2.451980 4.194230 3.174498 7.071637 3.771578 35 H 2.120065 4.267416 4.329163 9.789940 5.699106 36 H 3.489657 1.079783 2.208825 6.611435 2.940125 37 H 4.822884 2.753558 2.729249 4.584700 2.161173 38 H 6.859456 5.077051 4.648562 2.675467 3.403654 39 H 6.179966 5.875693 4.633378 2.675772 3.404003 40 H 3.778805 4.023072 2.686570 4.593500 2.150987 41 H 4.903988 7.143170 6.283056 9.739484 6.904960 42 H 7.650942 10.059284 9.629048 13.897681 10.610889 43 H 6.517938 8.773580 8.655029 13.585580 9.854586 44 H 3.355885 5.095298 4.951000 9.787821 6.059356 45 H 2.579883 3.931301 3.509429 8.029951 4.423676 46 H 2.771806 4.805585 4.202205 8.590313 5.102670 47 H 2.697379 4.500981 4.416686 9.468545 5.611703 48 H 3.440364 5.716433 5.412412 10.249502 6.538382 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399710 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414454 2.789203 2.407533 1.386114 0.000000 26 C 8.005695 9.042192 8.997710 7.904412 6.702310 27 C 8.678498 9.580661 9.337022 8.131209 7.056150 28 C 10.061695 10.963939 10.697476 9.471494 8.420874 29 C 10.818141 11.820075 11.680460 10.509918 9.377789 30 C 10.293807 11.396309 11.419299 10.342856 9.121068 31 C 8.937367 10.064327 10.147540 9.121759 7.867543 32 H 7.961065 8.395023 8.119274 7.370188 6.881557 33 H 9.047421 10.006107 10.068961 9.184607 8.136926 34 H 5.091066 5.977855 5.817887 4.708882 3.526316 35 H 6.793410 8.061480 8.385660 7.534666 6.162441 36 H 2.942674 4.262034 5.272446 5.281618 4.281393 37 H 1.084388 2.133376 3.385671 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408603 3.873037 39 H 3.873301 3.408710 2.157100 1.083982 2.147619 40 H 3.395756 3.872755 3.390707 2.142399 1.083569 41 H 8.238502 9.025732 8.650165 7.391611 6.418398 42 H 11.896130 12.886910 12.719272 11.529074 10.418883 43 H 11.021576 12.176253 12.282577 11.252449 9.997915 44 H 6.996645 8.149025 8.469400 7.717598 6.493423 45 H 5.341942 6.429306 6.724767 6.024487 4.851841 46 H 6.461413 7.448582 7.318941 6.159315 4.927825 47 H 6.817024 7.974647 8.117544 7.145108 5.828709 48 H 7.844023 8.946158 8.937936 7.824558 6.542492 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825259 2.428924 1.384939 0.000000 30 C 2.443036 2.785957 2.380686 1.390394 0.000000 31 C 1.394888 2.378955 2.720463 2.394090 1.384320 32 H 5.558366 5.490987 6.267654 7.034728 7.088475 33 H 3.050976 3.546350 3.921089 3.901328 3.445821 34 H 3.196728 3.609197 4.993517 5.877001 5.634879 35 H 2.758597 4.040296 4.998834 5.055959 4.099712 36 H 7.296783 8.315931 9.604805 10.031312 9.209714 37 H 8.304504 9.118036 10.486885 11.128976 10.480307 38 H 10.013516 10.596807 11.980976 12.806994 12.337510 39 H 8.131389 8.173727 9.460917 10.592120 10.566695 40 H 5.897923 6.136962 7.479928 8.485710 8.319997 41 H 2.146072 1.081635 2.145964 3.402897 3.867485 42 H 3.908240 3.404928 2.147749 1.083162 2.162193 43 H 3.410146 3.868847 3.377210 2.162173 1.083382 44 H 2.753134 3.993530 4.929178 4.988500 4.059700 45 H 3.461370 4.469054 5.690002 6.121749 5.431173 46 H 3.332397 3.678381 4.770470 5.475860 5.248013 47 H 4.010069 4.742927 5.666542 5.989668 5.425153 48 H 2.668695 3.205909 3.956538 4.270628 3.875165 31 32 33 34 35 31 C 0.000000 32 H 6.397924 0.000000 33 H 2.983363 4.162815 0.000000 34 H 4.434696 5.028176 4.942291 0.000000 35 H 2.824058 7.125551 4.716764 3.490225 0.000000 36 H 7.846233 8.838200 8.537208 5.234506 5.212475 37 H 9.101671 8.418742 9.218654 5.621539 6.806367 38 H 10.990873 9.141605 10.837634 6.998573 8.928214 39 H 9.422106 7.418027 9.465212 4.995663 8.072117 40 H 7.124512 6.528313 7.565115 2.751885 5.623898 41 H 3.367035 5.153657 4.130107 3.169735 4.522751 42 H 3.386797 7.792859 4.663301 6.930437 6.063220 43 H 2.135623 7.880888 3.960625 6.556438 4.572427 44 H 2.822183 5.161144 2.695157 3.633995 2.562038 45 H 4.114046 4.606086 3.796252 2.540247 3.070553 46 H 4.258790 7.390766 6.181438 2.647045 3.061419 47 H 4.432394 8.587017 6.758002 3.887961 2.512299 48 H 3.076403 7.833028 5.641079 3.742175 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.726883 2.457284 0.000000 39 H 6.291960 4.957421 4.303633 0.000000 40 H 4.747588 4.298186 4.956597 2.472025 0.000000 41 H 8.218906 8.789537 10.064189 7.331651 5.454517 42 H 11.095235 12.212044 13.878342 11.570492 9.507093 43 H 9.719911 11.124401 13.085700 11.528664 9.238340 44 H 5.985343 7.000026 8.945166 8.242350 6.076030 45 H 4.836777 5.447716 7.241264 6.599014 4.561681 46 H 5.816438 6.898903 8.475489 6.380557 4.040517 47 H 5.392947 7.007402 8.908418 7.556104 5.157920 48 H 6.714252 8.125770 9.936631 8.085542 5.700078 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476379 5.985471 4.539451 0.000000 45 H 4.538416 7.176923 6.087821 1.771890 0.000000 46 H 3.518024 6.435685 6.082407 4.762035 4.411715 47 H 4.911829 6.909064 6.005521 4.906280 4.853277 48 H 3.563986 5.171814 4.573277 4.423870 4.756473 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729691 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4634413664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4209847036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000022 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3640 3504. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3106 1485. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000098 0.000002569 0.000001772 2 9 0.000000104 0.000002075 0.000001644 3 9 -0.000001903 0.000000183 -0.000000379 4 8 -0.000000113 0.000000521 -0.000001165 5 7 -0.000000800 -0.000001020 -0.000000445 6 7 0.000002037 -0.000000666 -0.000001510 7 7 0.000002291 -0.000001559 -0.000000451 8 7 -0.000000830 0.000001021 0.000000635 9 7 -0.000000760 -0.000002407 -0.000003418 10 6 0.000003673 -0.000001023 0.000000490 11 6 0.000001792 -0.000001535 0.000000291 12 6 0.000000744 0.000000354 0.000001094 13 6 0.000001029 0.000000830 0.000000719 14 6 -0.000000712 0.000000253 0.000000258 15 6 -0.000001521 0.000002162 0.000000267 16 6 -0.000000266 -0.000000916 0.000002259 17 6 0.000000204 0.000001125 0.000000631 18 6 0.000000010 0.000000923 -0.000001481 19 6 0.000001516 -0.000003512 0.000000431 20 6 0.000001080 0.000000049 -0.000002021 21 6 0.000000315 -0.000000749 0.000000515 22 6 0.000000323 -0.000001514 -0.000000666 23 6 -0.000000080 -0.000001417 -0.000001334 24 6 -0.000001258 -0.000001758 -0.000000978 25 6 -0.000001565 -0.000001068 -0.000001009 26 6 0.000000735 0.000000008 0.000000285 27 6 -0.000000819 -0.000000257 -0.000000466 28 6 -0.000001987 -0.000000007 -0.000000588 29 6 -0.000000011 0.000000102 0.000000135 30 6 -0.000000158 0.000000891 0.000000461 31 6 -0.000000522 0.000001522 0.000000631 32 1 0.000002726 -0.000002245 -0.000001353 33 1 0.000002152 -0.000000093 0.000001019 34 1 -0.000000470 0.000000015 -0.000000203 35 1 -0.000000697 0.000001934 0.000000994 36 1 0.000000274 0.000001433 0.000001272 37 1 0.000000344 0.000000694 0.000000485 38 1 0.000001099 -0.000000939 -0.000000621 39 1 -0.000000930 -0.000002031 -0.000001483 40 1 -0.000001143 -0.000000729 -0.000000584 41 1 -0.000001138 -0.000000473 -0.000000463 42 1 -0.000001197 0.000000591 0.000000726 43 1 -0.000000008 0.000002032 0.000001181 44 1 0.000001326 0.000000691 0.000000204 45 1 0.000001427 0.000000178 0.000000506 46 1 -0.000001945 0.000000665 0.000000190 47 1 -0.000002476 0.000001744 0.000000901 48 1 -0.000001986 0.000001352 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001957 RMS 0.000000479 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 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= 1.27D-11 DEPred=-1.31D-10 R=-9.74D-02 Trust test=-9.74D-02 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00240 0.00243 0.00469 0.00523 Eigenvalues --- 0.00641 0.00735 0.00878 0.01171 0.01363 Eigenvalues --- 0.01449 0.01517 0.01612 0.01745 0.01792 Eigenvalues --- 0.01947 0.01959 0.02014 0.02106 0.02127 Eigenvalues --- 0.02158 0.02178 0.02215 0.02249 0.02289 Eigenvalues --- 0.02325 0.02378 0.02459 0.02667 0.02778 Eigenvalues --- 0.03103 0.03516 0.03753 0.04153 0.04504 Eigenvalues --- 0.04575 0.04721 0.05148 0.05222 0.05357 Eigenvalues --- 0.05388 0.05525 0.05864 0.06320 0.06716 Eigenvalues --- 0.07256 0.07616 0.08237 0.08473 0.11300 Eigenvalues --- 0.11533 0.11855 0.12495 0.13683 0.13704 Eigenvalues --- 0.13839 0.14466 0.14642 0.14796 0.15186 Eigenvalues --- 0.15326 0.15586 0.15718 0.15940 0.16607 Eigenvalues --- 0.16991 0.17504 0.18227 0.19025 0.19447 Eigenvalues --- 0.19983 0.20386 0.20876 0.21483 0.21986 Eigenvalues --- 0.22115 0.22354 0.22531 0.22856 0.23304 Eigenvalues --- 0.23787 0.24037 0.24591 0.25447 0.26348 Eigenvalues --- 0.26967 0.27852 0.28531 0.29332 0.30279 Eigenvalues --- 0.30554 0.31334 0.32293 0.32929 0.33521 Eigenvalues --- 0.34013 0.34165 0.34458 0.34552 0.34792 Eigenvalues --- 0.34854 0.35022 0.35411 0.35487 0.35548 Eigenvalues --- 0.35669 0.35701 0.35774 0.36066 0.36112 Eigenvalues --- 0.36749 0.37145 0.38103 0.38423 0.38548 Eigenvalues --- 0.40075 0.41570 0.42359 0.42819 0.43166 Eigenvalues --- 0.43931 0.44655 0.45864 0.46569 0.47465 Eigenvalues --- 0.47876 0.48313 0.48888 0.49605 0.50203 Eigenvalues --- 0.50930 0.51222 0.52652 0.54439 0.58341 Eigenvalues --- 0.59018 0.61915 1.26861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-1.14471966D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.15016 0.08072 0.02894 0.00586 0.73433 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 -0.00001 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14654 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09278 0.00000 -0.00001 0.00000 -0.00001 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14155 0.00000 0.00002 0.00000 0.00001 3.14156 A85 3.14182 0.00000 -0.00001 0.00000 0.00000 3.14182 D1 0.00029 0.00000 -0.00001 0.00000 -0.00001 0.00028 D2 3.12756 0.00000 0.00001 0.00000 0.00001 3.12757 D3 0.00805 0.00000 0.00000 0.00000 0.00001 0.00805 D4 -3.11317 0.00000 0.00000 0.00000 0.00000 -3.11316 D5 1.26609 0.00000 -0.00001 0.00000 -0.00001 1.26608 D6 -0.84721 0.00000 -0.00002 0.00000 -0.00002 -0.84723 D7 -2.94834 0.00000 -0.00001 0.00000 -0.00001 -2.94835 D8 0.00502 0.00000 0.00000 0.00000 0.00000 0.00503 D9 3.08677 0.00000 0.00000 0.00000 0.00000 3.08677 D10 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D11 -3.13995 0.00000 0.00000 0.00000 0.00001 -3.13994 D12 -3.08143 0.00000 0.00000 0.00000 0.00000 -3.08143 D13 0.06781 0.00000 0.00001 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D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13791 0.00000 -0.00001 0.00000 -0.00001 3.13790 D90 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00001 0.00000 0.00001 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 -0.00001 0.00000 -0.00001 -3.13500 D99 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10972 0.00000 -0.00001 0.00000 -0.00001 -3.10973 D102 0.02733 0.00000 -0.00001 0.00000 -0.00001 0.02731 D103 0.00180 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13884 0.00000 -0.00001 0.00000 -0.00001 3.13883 D105 -0.02205 0.00000 0.00002 0.00000 0.00002 -0.02203 D106 3.10881 0.00000 0.00002 0.00000 0.00002 3.10883 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13913 0.00000 -0.00001 0.00000 -0.00001 3.13912 D110 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D111 0.00212 0.00000 -0.00001 0.00000 -0.00001 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14041 0.00000 0.00001 0.00000 0.00001 -3.14040 D114 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13175 0.00000 -0.00001 0.00000 -0.00001 3.13174 D122 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.579865D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.928264 6.677964 2 9 0 -2.006133 10.812814 2.835746 3 9 0 2.412789 9.468070 0.000649 4 8 0 1.072939 8.393312 4.472253 5 7 0 1.117134 11.170500 5.083932 6 7 0 2.152947 10.907359 5.912648 7 7 0 2.697912 12.553065 4.460832 8 7 0 -0.511525 7.358198 6.486449 9 7 0 3.790065 4.280721 11.977681 10 6 0 3.071675 11.760986 5.500534 11 6 0 1.462154 12.146969 4.227132 12 6 0 -0.104704 10.396370 5.145726 13 6 0 -0.064384 9.169137 4.193997 14 6 0 -1.365321 8.319919 4.372673 15 6 0 -1.374355 7.104783 3.433960 16 6 0 -1.499579 7.859694 5.800847 17 6 0 -2.209206 7.235857 8.041005 18 6 0 -0.890984 7.007015 7.765561 19 6 0 2.997942 4.743178 11.267755 20 6 0 0.109636 6.428534 8.681399 21 6 0 -0.108259 6.397939 10.064274 22 6 0 0.832997 5.842857 10.916220 23 6 0 2.017514 5.315266 10.389195 24 6 0 2.251104 5.348004 9.010053 25 6 0 1.300369 5.901918 8.167086 26 6 0 0.062927 9.652252 2.751872 27 6 0 1.188410 9.324838 1.997782 28 6 0 1.313914 9.798798 0.702151 29 6 0 0.353914 10.599539 0.106110 30 6 0 -0.774586 10.932307 0.847020 31 6 0 -0.898504 10.457779 2.141551 32 1 0 4.043353 11.818525 5.970392 33 1 0 0.791362 12.526672 3.469973 34 1 0 0.903438 7.945389 5.320765 35 1 0 -2.219729 8.957761 4.136422 36 1 0 -2.757699 7.022319 8.946262 37 1 0 -1.011307 6.825115 10.486084 38 1 0 0.658495 5.824655 11.985784 39 1 0 3.169630 4.939312 8.604717 40 1 0 1.475007 5.923526 7.097902 41 1 0 1.961439 8.704508 2.430851 42 1 0 0.486520 10.952846 -0.909187 43 1 0 -1.557676 11.555727 0.432490 44 1 0 -0.946325 11.045143 4.901517 45 1 0 -0.209511 10.061780 6.178118 46 1 0 -0.495504 6.482382 3.615049 47 1 0 -2.271246 6.503868 3.600361 48 1 0 -1.365557 7.427238 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904782 0.000000 3 F 8.728032 5.419685 0.000000 4 O 4.648884 4.244152 4.790151 0.000000 5 N 5.472207 3.864852 5.515139 2.844095 0.000000 6 N 5.994998 5.174380 6.090221 3.092181 1.352376 7 N 7.660894 5.272326 5.430629 4.465895 2.190570 8 N 2.553166 5.243648 7.420834 2.763869 4.376440 9 N 9.348775 12.642750 13.124587 8.979289 10.106305 10 C 7.270119 5.812423 5.995025 4.048893 2.083857 11 C 6.606903 3.967989 5.093463 3.781735 1.344113 12 C 4.096428 3.020739 5.802700 2.419225 1.447752 13 C 4.035568 2.883905 4.879541 1.404577 2.488659 14 C 2.848971 2.997884 5.891261 2.441396 3.846334 15 C 3.717691 3.808739 5.631626 2.954252 5.045788 16 C 1.733181 4.215369 7.178843 2.944105 4.280489 17 C 1.717969 6.319065 9.539022 4.984794 5.940558 18 C 2.539573 6.326984 8.790083 4.077339 5.343994 19 C 8.191497 11.531696 12.231708 7.950344 9.115238 20 C 3.986025 7.607236 9.481493 4.743966 6.036809 21 C 4.704241 8.680130 10.819331 6.053713 7.005907 22 C 6.078559 9.902282 11.609807 6.934487 7.904435 23 C 6.760532 10.171890 11.194816 6.736230 7.952374 24 C 6.292496 9.279563 9.908101 5.590493 7.113492 25 C 4.975474 7.966997 8.980290 4.462125 6.107157 26 C 5.265373 2.373805 3.622844 2.358976 2.975724 27 C 6.429426 3.622342 2.346947 2.646523 3.596647 28 C 7.599836 4.074698 1.344996 4.030772 4.595682 29 C 7.843842 3.614723 2.351661 4.944456 5.068256 30 C 6.924226 2.342225 3.608282 4.796056 4.646156 31 C 5.600340 1.354548 4.065421 3.685211 3.637083 32 H 8.071123 6.887216 6.619759 4.774921 3.125461 33 H 6.764383 3.341487 4.901049 4.262454 2.133119 34 H 4.125941 4.781532 5.735881 0.974340 3.240848 35 H 2.849040 2.275654 6.230992 3.357536 4.114443 36 H 2.453815 7.229876 10.617892 6.047327 6.865808 37 H 4.432297 8.684417 11.342575 6.555112 7.252302 38 H 6.777203 10.756633 12.648932 7.951284 8.742080 39 H 7.114945 9.724586 9.752561 5.779575 7.445560 40 H 4.914990 7.361348 7.988381 3.627056 5.631597 41 H 6.571573 4.511156 2.587011 2.248021 3.719248 42 H 8.878008 4.500828 2.596705 5.987904 6.030135 43 H 7.363706 2.555127 4.506594 5.765473 5.379491 44 H 4.130253 2.333363 6.147301 3.360640 2.075296 45 H 3.542422 3.868249 6.737215 2.708955 2.046091 46 H 4.208182 4.652091 5.516918 2.616575 5.170751 47 H 3.467170 4.384283 6.609434 3.938753 5.954793 48 H 4.613276 3.474305 4.914450 3.348681 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474952 6.433526 0.000000 9 N 9.131107 11.230650 7.624184 0.000000 10 C 1.320067 1.359437 5.761587 9.920881 0.000000 11 C 2.203360 1.321600 5.650863 11.285746 2.088324 12 C 2.438497 3.602092 3.345673 9.962229 3.475262 13 C 3.300262 4.376351 2.955464 9.966902 4.273123 14 C 4.630828 5.868318 2.474252 10.036398 5.727123 15 C 5.748507 6.879070 3.182197 10.375054 6.761518 16 C 4.758329 6.437569 1.302995 8.884969 6.017194 17 C 6.085902 8.072803 2.305154 7.760252 7.403950 18 C 5.283132 7.386479 1.379654 6.861987 6.590390 19 C 8.209039 10.364292 6.481943 1.159880 9.083826 20 C 5.648095 7.875420 2.463316 5.387406 6.879434 21 C 6.533293 8.784004 3.726333 4.831219 7.726705 22 C 7.240662 9.496149 4.871024 3.508736 8.328600 23 C 7.164448 9.380520 5.079472 2.595287 8.158282 24 C 6.364745 8.532758 4.247539 3.509175 7.356385 25 C 5.555521 7.741266 2.868494 4.831925 6.676578 26 C 3.991739 4.275325 4.420378 11.307541 4.588514 27 C 4.331383 4.332051 5.187059 11.480859 4.663773 28 C 5.392787 4.860979 6.538108 12.795237 5.473973 29 C 6.086638 5.317349 7.208606 13.880519 6.151016 30 C 5.850782 5.267327 6.681811 13.746682 6.093901 31 C 4.871821 4.764818 5.351195 12.525502 5.361290 32 H 2.099332 2.151403 6.395917 9.642104 1.080850 33 H 3.231524 2.148820 6.124522 12.221663 3.147901 34 H 3.268771 5.018994 1.925028 8.128773 4.392306 35 H 5.106486 6.100380 3.316502 10.930585 6.141483 36 H 6.957786 8.970614 3.347953 7.718749 8.264962 37 H 6.898807 9.103372 4.065839 5.634889 8.117220 38 H 8.059171 10.298331 5.827812 3.491494 9.117122 39 H 6.625591 8.681217 4.887635 3.492216 7.495384 40 H 5.167496 7.238814 2.525564 5.645401 6.259143 41 H 4.124577 4.413005 4.937203 10.679688 4.471871 42 H 7.022569 6.023958 8.283297 14.882945 6.958495 43 H 6.649904 5.944093 7.440705 14.656585 6.867174 44 H 3.262952 3.968437 4.036659 10.874875 4.124994 45 H 2.523228 4.196269 2.737816 9.113298 3.756673 46 H 5.645677 6.911328 3.002041 9.651272 6.644056 47 H 6.656642 7.875642 3.486545 10.576454 7.732707 48 H 6.074317 6.860945 4.184702 11.331237 6.938539 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346476 1.553548 0.000000 14 C 4.760474 2.549199 1.563820 0.000000 15 C 5.839396 3.921313 2.560320 1.535518 0.000000 16 C 5.443268 2.968094 2.521188 1.506490 2.487513 17 C 7.221048 4.774978 4.810125 3.917141 4.683911 18 C 6.669098 4.355399 4.256067 3.668842 4.359584 19 C 10.331755 8.891807 8.888476 8.909169 9.276988 20 C 7.373622 5.318895 5.260985 4.931324 5.495012 21 C 8.342049 6.338736 6.491657 6.137470 6.787023 22 C 9.213120 7.410288 7.553656 7.333924 7.902473 23 C 9.216920 7.603643 7.587298 7.527951 7.942445 24 C 8.350133 6.780034 6.569395 6.589090 6.879175 25 C 7.385803 5.594904 5.321909 5.229742 5.568080 26 C 3.218360 2.512439 1.526216 2.538110 3.003435 27 C 3.606849 3.567895 2.533199 3.629257 3.682257 28 C 4.238085 4.702651 3.806464 4.778923 4.684793 29 C 4.539335 5.064518 4.351074 5.133809 5.125897 30 C 4.231260 4.383473 3.849079 4.427614 4.658531 31 C 3.574313 3.107886 2.562984 3.125103 3.624822 32 H 3.132000 4.461948 5.200802 6.636769 7.616063 33 H 1.080474 2.854693 3.539711 4.812788 5.838536 34 H 4.377382 2.655993 1.924537 2.487250 3.074897 35 H 4.871913 2.749839 2.166450 1.092095 2.154446 36 H 8.144899 5.732946 5.869139 4.953807 5.683829 37 H 8.579897 6.488083 6.780963 6.303457 7.066999 38 H 10.040628 8.262533 8.509997 8.263270 8.882843 39 H 8.604014 7.243298 6.914096 7.064310 7.216217 40 H 6.853666 5.129602 4.619132 4.608366 4.789437 41 H 3.914901 3.808135 2.725532 3.871164 3.833128 42 H 5.362794 6.109107 5.433931 6.185440 6.093716 43 H 4.885513 5.066539 4.698368 5.102204 5.371529 44 H 2.733054 1.090353 2.190388 2.807504 4.226508 45 H 3.308900 1.090306 2.180506 2.762175 4.198940 46 H 6.024502 4.220782 2.782032 2.169589 1.092042 47 H 6.795271 4.715255 3.510884 2.171453 1.092338 48 H 5.800465 4.242323 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734821 6.613604 5.702111 0.000000 20 C 3.596578 2.537499 1.474666 4.227526 0.000000 21 C 4.716917 3.034749 2.503540 3.719555 1.400270 22 C 5.972904 4.411610 3.775451 2.453540 2.420887 23 C 6.316406 5.202674 4.266712 1.435407 2.792119 24 C 5.538521 4.939373 3.764811 2.453731 2.421042 25 C 4.155922 3.756648 2.486864 3.720024 1.399888 26 C 3.866644 6.243115 5.748418 10.258343 6.749358 27 C 4.882134 7.240731 6.554652 10.497544 7.363632 28 C 6.137797 8.534625 7.908690 11.833310 8.745134 29 C 6.585758 8.991469 8.551210 12.879060 9.539001 30 C 5.874262 8.214334 7.955354 12.693660 9.079830 31 C 4.527889 6.848524 6.598281 11.451051 7.747308 32 H 6.813603 8.023888 7.121864 8.900308 7.202478 33 H 5.697549 7.608579 7.193676 11.236422 8.050528 34 H 2.452001 4.194245 3.174511 7.071619 3.771582 35 H 2.120065 4.267416 4.329159 9.789929 5.699101 36 H 3.489656 1.079784 2.208826 6.611446 2.940126 37 H 4.822885 2.753558 2.729251 4.584708 2.161175 38 H 6.859454 5.077054 4.648564 2.675476 3.403656 39 H 6.179954 5.875693 4.633375 2.675765 3.404001 40 H 3.778791 4.023069 2.686565 4.593498 2.150985 41 H 4.904001 7.143182 6.283067 9.739473 6.904968 42 H 7.650930 10.059269 9.629037 13.897667 10.610881 43 H 6.517920 8.773555 8.655009 13.585560 9.854569 44 H 3.355885 5.095283 4.950988 9.787798 6.059343 45 H 2.579882 3.931281 3.509412 8.029925 4.423658 46 H 2.771799 4.805579 4.202189 8.590280 5.102647 47 H 2.697383 4.500997 4.416692 9.468543 5.611704 48 H 3.440365 5.716440 5.412406 10.249473 6.538367 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005691 9.042184 8.997698 7.904398 6.702300 27 C 8.678501 9.580661 9.337018 8.131205 7.056149 28 C 10.061697 10.963939 10.697473 9.471491 8.420874 29 C 10.818137 11.820069 11.680451 10.509908 9.377780 30 C 10.293796 11.396298 11.419285 10.342841 9.121053 31 C 8.937356 10.064314 10.147523 9.121741 7.867528 32 H 7.961062 8.395011 8.119250 7.370166 6.881545 33 H 9.047403 10.006084 10.068935 9.184586 8.136911 34 H 5.091072 5.977853 5.817877 4.708871 3.526312 35 H 6.793410 8.061478 8.385652 7.534652 6.162428 36 H 2.942675 4.262037 5.272451 5.281620 4.281394 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873300 3.408709 2.157098 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238510 9.025736 8.650164 7.391612 6.418405 42 H 11.896125 12.886904 12.719264 11.529066 10.418875 43 H 11.021562 12.176238 12.282560 11.252431 9.997897 44 H 6.996636 8.149013 8.469382 7.717578 6.493407 45 H 5.341928 6.429289 6.724746 6.024465 4.851823 46 H 6.461393 7.448558 7.318912 6.159282 4.927793 47 H 6.817030 7.974650 8.117542 7.145099 5.828701 48 H 7.844014 8.946143 8.937912 7.824528 6.542465 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558364 5.490975 6.267655 7.034750 7.088502 33 H 3.050996 3.546369 3.921121 3.901382 3.445878 34 H 3.196725 3.609197 4.993516 5.876999 5.634876 35 H 2.758589 4.040289 4.998819 5.055936 4.099686 36 H 7.296777 8.315933 9.604802 10.031297 9.209693 37 H 8.304501 9.118040 10.486886 11.128970 10.480296 38 H 10.013508 10.596805 11.980974 12.806988 12.337499 39 H 8.131372 8.173718 9.460911 10.592108 10.566678 40 H 5.897911 6.136961 7.479927 8.485700 8.319980 41 H 2.146071 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753127 3.993522 4.929171 4.988499 4.059701 45 H 3.461372 4.469057 5.690008 6.121757 5.431181 46 H 3.332416 3.678407 4.770490 5.475869 5.248018 47 H 4.010066 4.742927 5.666530 5.989640 5.425122 48 H 2.668692 3.205898 3.956520 4.270605 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397938 0.000000 33 H 2.983399 4.162813 0.000000 34 H 4.434693 5.028148 4.942282 0.000000 35 H 2.824040 7.125560 4.716773 3.490234 0.000000 36 H 7.846214 8.838196 8.537182 5.234521 5.212476 37 H 9.101660 8.418742 9.218633 5.621547 6.806370 38 H 10.990860 9.141591 10.837607 6.998570 8.928214 39 H 9.422086 7.417994 9.465188 4.995645 8.072099 40 H 7.124494 6.528300 7.565103 2.751879 5.623879 41 H 3.367036 5.153622 4.130108 3.169737 4.522751 42 H 3.386796 7.792887 4.663357 6.930434 6.063194 43 H 2.135623 7.880923 3.960684 6.556435 4.572401 44 H 2.822180 5.161153 2.695145 3.633987 2.562048 45 H 4.114049 4.606099 3.796247 2.540240 3.070563 46 H 4.258801 7.390757 6.181465 2.647054 3.061419 47 H 4.432377 8.587014 6.758014 3.887980 2.512292 48 H 3.076402 7.833010 5.641100 3.742171 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726889 2.457286 0.000000 39 H 6.291963 4.957421 4.303631 0.000000 40 H 4.747587 4.298186 4.956597 2.472026 0.000000 41 H 8.218917 8.789546 10.064192 7.331647 5.454525 42 H 11.095218 12.212038 13.878336 11.570482 9.507084 43 H 9.719884 11.124386 13.085686 11.528644 9.238320 44 H 5.985327 7.000018 8.945154 8.242326 6.076011 45 H 4.836756 5.447702 7.241246 6.598989 4.561661 46 H 5.816433 6.898888 8.475466 6.380522 4.040483 47 H 5.392966 7.007412 8.908424 7.556093 5.157907 48 H 6.714262 8.125769 9.936620 8.085506 5.700045 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476366 5.985470 4.539454 0.000000 45 H 4.538416 7.176932 6.087829 1.771893 0.000000 46 H 3.518059 6.435692 6.082410 4.762040 4.411713 47 H 4.911843 6.909031 6.005487 4.906282 4.853280 48 H 3.563981 5.171788 4.573264 4.423878 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729694 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4644515511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4219948926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000013 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3656 3561. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3656 3561. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000107 0.000001902 0.000001269 2 9 0.000000388 0.000001841 0.000001201 3 9 -0.000001559 -0.000000590 -0.000000745 4 8 -0.000000435 -0.000000406 -0.000000124 5 7 0.000001491 -0.000000280 0.000000080 6 7 0.000001570 -0.000000995 -0.000000405 7 7 0.000002233 -0.000001284 -0.000000534 8 7 -0.000000423 0.000000442 -0.000000156 9 7 -0.000000129 -0.000003078 -0.000001862 10 6 0.000002007 -0.000002073 -0.000000565 11 6 0.000001777 -0.000000803 -0.000000004 12 6 0.000001221 0.000000343 0.000000414 13 6 -0.000000221 0.000000314 -0.000000035 14 6 -0.000000462 0.000001316 0.000000698 15 6 -0.000001604 0.000001422 0.000000561 16 6 -0.000000121 0.000001250 0.000000656 17 6 0.000000022 0.000001269 0.000000830 18 6 0.000000040 0.000000433 0.000000461 19 6 0.000000026 -0.000002458 -0.000001586 20 6 -0.000000098 -0.000000384 0.000000240 21 6 0.000000619 -0.000000327 -0.000000462 22 6 0.000000641 -0.000001077 -0.000000661 23 6 -0.000000315 -0.000001771 -0.000001091 24 6 -0.000000671 -0.000001638 -0.000001337 25 6 -0.000000511 -0.000000979 -0.000000615 26 6 -0.000000689 0.000000832 0.000000256 27 6 -0.000001038 -0.000000095 -0.000000087 28 6 -0.000001089 -0.000000068 -0.000000302 29 6 -0.000000913 0.000000834 0.000000215 30 6 -0.000000280 0.000001324 0.000000849 31 6 0.000000171 0.000001057 0.000000916 32 1 0.000002334 -0.000002347 -0.000000987 33 1 0.000001725 -0.000000058 0.000000275 34 1 -0.000000388 -0.000000331 -0.000000390 35 1 -0.000000317 0.000001807 0.000001110 36 1 0.000000474 0.000001480 0.000001030 37 1 0.000000981 0.000000191 0.000000316 38 1 0.000000958 -0.000001082 -0.000000492 39 1 -0.000001005 -0.000002250 -0.000001628 40 1 -0.000000994 -0.000000959 -0.000000831 41 1 -0.000001043 -0.000000736 -0.000000668 42 1 -0.000001023 0.000000771 0.000000269 43 1 -0.000000063 0.000001949 0.000001141 44 1 0.000001460 0.000000880 0.000000849 45 1 0.000001261 0.000000244 0.000000572 46 1 -0.000002107 0.000000781 0.000000000 47 1 -0.000002045 0.000001902 0.000000824 48 1 -0.000001962 0.000001482 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000385 RMS 0.000000090 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 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= -2.02D-10 DEPred=-1.58D-10 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00067 0.00109 0.00183 Eigenvalues --- 0.00586 0.00647 0.00706 0.00723 0.00838 Eigenvalues --- 0.01102 0.01356 0.01402 0.01470 0.01578 Eigenvalues --- 0.01746 0.01779 0.01944 0.01990 0.02020 Eigenvalues --- 0.02083 0.02102 0.02146 0.02187 0.02205 Eigenvalues --- 0.02229 0.02317 0.02415 0.02507 0.02713 Eigenvalues --- 0.02928 0.03236 0.03597 0.03658 0.03887 Eigenvalues --- 0.04123 0.04195 0.04944 0.05044 0.05125 Eigenvalues --- 0.05226 0.05304 0.05586 0.05829 0.05876 Eigenvalues --- 0.06838 0.07312 0.07896 0.08163 0.09604 Eigenvalues --- 0.10089 0.10956 0.12055 0.12604 0.13087 Eigenvalues --- 0.13633 0.13882 0.13990 0.14506 0.14819 Eigenvalues --- 0.15213 0.15423 0.15602 0.15780 0.16223 Eigenvalues --- 0.16410 0.16971 0.17428 0.18023 0.18759 Eigenvalues --- 0.18990 0.19738 0.20143 0.20576 0.21218 Eigenvalues --- 0.21739 0.21970 0.22343 0.22736 0.23138 Eigenvalues --- 0.23385 0.23675 0.24100 0.24340 0.24809 Eigenvalues --- 0.25355 0.27106 0.27544 0.27946 0.28881 Eigenvalues --- 0.29278 0.29786 0.31036 0.32220 0.32969 Eigenvalues --- 0.33199 0.34069 0.34233 0.34509 0.34553 Eigenvalues --- 0.34724 0.35061 0.35170 0.35182 0.35485 Eigenvalues --- 0.35545 0.35621 0.35765 0.35823 0.35935 Eigenvalues --- 0.36405 0.36679 0.37127 0.37358 0.37810 Eigenvalues --- 0.38965 0.39935 0.41810 0.42492 0.42915 Eigenvalues --- 0.43435 0.44421 0.45631 0.45664 0.46748 Eigenvalues --- 0.47425 0.47698 0.48228 0.48769 0.50130 Eigenvalues --- 0.50679 0.51941 0.53159 0.56190 0.57650 Eigenvalues --- 0.59246 0.63509 1.25817 Eigenvalue 1 is 1.15D-10 Eigenvector: D73 D74 D16 D75 D15 1 0.39056 0.30675 -0.30224 0.25861 -0.24515 D14 D13 D76 D72 A85 1 -0.24458 -0.21382 0.17480 0.15220 0.12402 Eigenvalue 2 is 1.46D-05 Eigenvector: D76 D33 D36 D74 D75 1 0.30409 -0.21884 -0.21459 0.19290 0.19081 D34 D37 D35 D38 A84 1 -0.19023 -0.18598 -0.17874 -0.17449 0.14570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-5.50955890D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51677 0.07510 0.29318 0.09194 0.02301 Iteration 1 RMS(Cart)= 0.00013009 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 3.27524 0.00000 0.00000 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 -0.00002 -0.00002 3.24647 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 -0.00001 0.00000 2.65426 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84123 R7 2.55562 0.00000 0.00000 -0.00001 -0.00001 2.55561 R8 2.54000 0.00000 0.00000 -0.00001 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00003 0.00002 2.49749 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 -0.00001 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04049 R31 2.78672 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00002 0.00002 2.64615 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63383 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 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0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000694 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-6.965880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992851 7.928215 6.677966 2 9 0 -2.006168 10.812856 2.835775 3 9 0 2.412683 9.468096 0.000579 4 8 0 1.072927 8.393317 4.472183 5 7 0 1.117203 11.170456 5.083872 6 7 0 2.152984 10.907319 5.912620 7 7 0 2.698059 12.552911 4.460715 8 7 0 -0.511513 7.358168 6.486478 9 7 0 3.790032 4.280727 11.977761 10 6 0 3.071761 11.760880 5.500477 11 6 0 1.462274 12.146853 4.227016 12 6 0 -0.104678 10.396392 5.145691 13 6 0 -0.064403 9.169145 4.193972 14 6 0 -1.365320 8.319913 4.372692 15 6 0 -1.374329 7.104793 3.433969 16 6 0 -1.499559 7.859667 5.800866 17 6 0 -2.209226 7.235785 8.040999 18 6 0 -0.890997 7.006968 7.765575 19 6 0 2.997908 4.743228 11.267865 20 6 0 0.109621 6.428503 8.681431 21 6 0 -0.108370 6.397757 10.064298 22 6 0 0.832885 5.842707 10.916264 23 6 0 2.017508 5.315315 10.389281 24 6 0 2.251202 5.348214 9.010165 25 6 0 1.300459 5.902080 8.167167 26 6 0 0.062867 9.652252 2.751843 27 6 0 1.188323 9.324818 1.997717 28 6 0 1.313824 9.798829 0.702107 29 6 0 0.353853 10.599645 0.106118 30 6 0 -0.774631 10.932405 0.847050 31 6 0 -0.898554 10.457819 2.141559 32 1 0 4.043429 11.818421 5.970358 33 1 0 0.791513 12.526547 3.469822 34 1 0 0.903459 7.945433 5.320716 35 1 0 -2.219747 8.957742 4.136454 36 1 0 -2.757727 7.022266 8.946251 37 1 0 -1.011489 6.824801 10.486087 38 1 0 0.658306 5.824392 11.985811 39 1 0 3.169811 4.939680 8.604864 40 1 0 1.475188 5.923825 7.098002 41 1 0 1.961340 8.704451 2.430756 42 1 0 0.486462 10.953010 -0.909156 43 1 0 -1.557704 11.555865 0.432554 44 1 0 -0.946265 11.045186 4.901444 45 1 0 -0.209515 10.061837 6.178089 46 1 0 -0.495424 6.482449 3.615014 47 1 0 -2.271171 6.503812 3.600408 48 1 0 -1.365604 7.427255 2.390415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904807 0.000000 3 F 8.728032 5.419683 0.000000 4 O 4.648909 4.244152 4.790129 0.000000 5 N 5.472277 3.864876 5.515086 2.844051 0.000000 6 N 5.995034 5.174403 6.090241 3.092182 1.352370 7 N 7.660971 5.272378 5.430501 4.465804 2.190573 8 N 2.553167 5.243710 7.420890 2.763941 4.376478 9 N 9.348770 12.642806 13.124739 8.979407 10.106338 10 C 7.270166 5.812465 5.995008 4.048852 2.083856 11 C 6.606981 3.968021 5.093308 3.781631 1.344108 12 C 4.096500 3.020731 5.802673 2.419231 1.447754 13 C 4.035584 2.883910 4.879537 1.404575 2.488646 14 C 2.848960 2.997926 5.891265 2.441380 3.846335 15 C 3.717682 3.808777 5.631591 2.954191 5.045743 16 C 1.733184 4.215417 7.178859 2.944124 4.280519 17 C 1.717960 6.319100 9.539057 4.984863 5.940654 18 C 2.539563 6.327031 8.790144 4.077425 5.344065 19 C 8.191490 11.531752 12.231868 7.950471 9.115266 20 C 3.986018 7.607286 9.481583 4.744072 6.036868 21 C 4.704230 8.680223 10.819479 6.053881 7.006092 22 C 6.078550 9.902369 11.609970 6.934653 7.904590 23 C 6.760532 10.171940 11.194949 6.736348 7.952395 24 C 6.292507 9.279580 9.908186 5.590551 7.113384 25 C 4.975486 7.967010 8.980350 4.462168 6.107051 26 C 5.265374 2.373806 3.622845 2.358963 2.975723 27 C 6.429420 3.622343 2.346945 2.646505 3.596636 28 C 7.599839 4.074695 1.344997 4.030753 4.595638 29 C 7.843861 3.614718 2.351663 4.944438 5.068192 30 C 6.924250 2.342221 3.608281 4.796043 4.646113 31 C 5.600354 1.354547 4.065419 3.685202 3.637078 32 H 8.071162 6.887263 6.619790 4.774908 3.125462 33 H 6.764485 3.341523 4.900813 4.262336 2.133123 34 H 4.125974 4.781524 5.735863 0.974335 3.240764 35 H 2.849017 2.275704 6.230998 3.357528 4.114480 36 H 2.453802 7.229891 10.617922 6.047394 6.865896 37 H 4.432280 8.684540 11.342744 6.555309 7.252584 38 H 6.777185 10.756735 12.649119 7.951471 8.742296 39 H 7.114962 9.724575 9.752617 5.779584 7.445345 40 H 4.915016 7.361321 7.988377 3.627000 5.631341 41 H 6.571556 4.511156 2.587011 2.248000 3.719243 42 H 8.878031 4.500817 2.596712 5.987886 6.030050 43 H 7.363740 2.555123 4.506590 5.765460 5.379445 44 H 4.130382 2.333316 6.147213 3.360626 2.075301 45 H 3.542482 3.868211 6.737216 2.709010 2.046101 46 H 4.208213 4.652095 5.516822 2.616463 5.170640 47 H 3.467147 4.384375 6.609405 3.938681 5.954772 48 H 4.613241 3.474329 4.914448 3.348651 5.237423 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474967 6.433539 0.000000 9 N 9.131133 11.230646 7.624180 0.000000 10 C 1.320068 1.359438 5.761590 9.920877 0.000000 11 C 2.203357 1.321614 5.650886 11.285762 2.088331 12 C 2.438496 3.602097 3.345748 9.962294 3.475264 13 C 3.300273 4.376325 2.955525 9.966979 4.273121 14 C 4.630822 5.868310 2.474274 10.036421 5.727114 15 C 5.748465 6.878992 3.182210 10.375084 6.761458 16 C 4.758333 6.437588 1.302997 8.884966 6.017196 17 C 6.085970 8.072900 2.305156 7.760255 7.404023 18 C 5.283181 7.386536 1.379652 6.861992 6.590432 19 C 8.209054 10.364282 6.481944 1.159880 9.083812 20 C 5.648136 7.875458 2.463311 5.387408 6.879461 21 C 6.533475 8.784197 3.726353 4.831221 7.726886 22 C 7.240815 9.496306 4.871040 3.508743 8.328750 23 C 7.164451 9.380503 5.079475 2.595281 8.158257 24 C 6.364596 8.532575 4.247529 3.509153 7.356188 25 C 5.555376 7.741100 2.868475 4.831913 6.676397 26 C 3.991778 4.275313 4.420433 11.307634 4.588544 27 C 4.331437 4.332003 5.187111 11.480985 4.663804 28 C 5.392809 4.860886 6.538167 12.795368 5.473970 29 C 6.086625 5.317242 7.208677 13.880632 6.150984 30 C 5.850774 5.267275 6.681882 13.746770 6.093889 31 C 4.871841 4.764821 5.351258 12.525581 5.361315 32 H 2.099339 2.151399 6.395915 9.642092 1.080850 33 H 3.231526 2.148832 6.124560 12.221689 3.147909 34 H 3.268705 5.018869 1.925104 8.128876 4.392207 35 H 5.106505 6.100426 3.316521 10.930600 6.141514 36 H 6.957847 8.970712 3.347954 7.718759 8.265031 37 H 6.899090 9.103686 4.065874 5.634892 8.117518 38 H 8.059396 10.298575 5.827831 3.491514 9.117357 39 H 6.625318 8.680888 4.887616 3.492180 7.495039 40 H 5.167180 7.238472 2.525526 5.645381 6.258781 41 H 4.124649 4.412950 4.937242 10.679829 4.471910 42 H 7.022536 6.023816 8.283372 14.883063 6.958435 43 H 6.649883 5.944047 7.440778 14.656661 6.867155 44 H 3.262947 3.968447 4.036761 10.874956 4.124995 45 H 2.523235 4.196285 2.737907 9.113386 3.756684 46 H 5.645576 6.911154 3.002073 9.651334 6.643915 47 H 6.656601 7.875593 3.486505 10.576404 7.732654 48 H 6.074309 6.860893 4.184731 11.331303 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522581 0.000000 13 C 3.346428 1.553553 0.000000 14 C 4.760460 2.549217 1.563816 0.000000 15 C 5.839315 3.921304 2.560285 1.535513 0.000000 16 C 5.443291 2.968151 2.521212 1.506495 2.487513 17 C 7.221147 4.775078 4.810172 3.917140 4.683902 18 C 6.669161 4.355490 4.256127 3.668850 4.359587 19 C 10.331765 8.891868 8.888557 8.909200 9.277035 20 C 7.373670 5.318978 5.261054 4.931340 5.495028 21 C 8.342235 6.338911 6.491783 6.137506 6.787033 22 C 9.213274 7.410438 7.553775 7.333961 7.902493 23 C 9.216925 7.603700 7.587371 7.527979 7.942491 24 C 8.349994 6.780002 6.569417 6.589110 6.879244 25 C 7.385673 5.594870 5.321921 5.229755 5.568140 26 C 3.218308 2.512433 1.526213 2.538109 3.003394 27 C 3.606758 3.567893 2.533198 3.629247 3.682188 28 C 4.237953 4.702624 3.806460 4.778933 4.684769 29 C 4.539191 5.064470 4.351071 5.133847 5.125933 30 C 4.231170 4.383430 3.849078 4.427661 4.658583 31 C 3.574280 3.107865 2.562985 3.125135 3.624840 32 H 3.132007 4.461954 5.200816 6.636765 7.616013 33 H 1.080477 2.854690 3.539652 4.812782 5.838456 34 H 4.377257 2.655970 1.924520 2.487236 3.074867 35 H 4.871951 2.749871 2.166450 1.092099 2.154446 36 H 8.144997 5.733032 5.869177 4.953799 5.683824 37 H 8.580193 6.488328 6.781123 6.303503 7.066995 38 H 10.040855 8.262722 8.510137 8.263308 8.882851 39 H 8.603754 7.243195 6.914079 7.064324 7.216307 40 H 6.853379 5.129459 4.619072 4.608366 4.789527 41 H 3.914811 3.808144 2.725529 3.871131 3.833018 42 H 5.362624 6.109046 5.433926 6.185485 6.093771 43 H 4.885436 5.066490 4.698367 5.102263 5.371606 44 H 2.733054 1.090348 2.190371 2.807542 4.226513 45 H 3.308905 1.090305 2.180522 2.762181 4.198940 46 H 6.024334 4.220735 2.781961 2.169578 1.092045 47 H 6.795231 4.715270 3.510860 2.171454 1.092340 48 H 5.800397 4.242317 2.824911 2.173997 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226550 1.365995 0.000000 19 C 7.734822 6.613603 5.702117 0.000000 20 C 3.596574 2.537500 1.474669 4.227528 0.000000 21 C 4.716931 3.034737 2.503551 3.719543 1.400281 22 C 5.972915 4.411605 3.775462 2.453528 2.420898 23 C 6.316410 5.202683 4.266723 1.435401 2.792127 24 C 5.538520 4.939395 3.764822 2.453729 2.421045 25 C 4.155915 3.756671 2.486873 3.720026 1.399887 26 C 3.866662 6.243147 5.748469 10.258440 6.749426 27 C 4.882142 7.240763 6.554707 10.497676 7.363713 28 C 6.137819 8.534660 7.908749 11.833448 8.745217 29 C 6.585800 8.991510 8.551273 12.879178 9.539081 30 C 5.874311 8.214375 7.955412 12.693752 9.079898 31 C 4.527927 6.848559 6.598333 11.451132 7.747369 32 H 6.813602 8.023952 7.121899 8.900284 7.202498 33 H 5.697591 7.608696 7.193754 11.236445 8.050589 34 H 2.452018 4.194323 3.174607 7.071733 3.771692 35 H 2.120072 4.267402 4.329159 9.789947 5.699107 36 H 3.489653 1.079780 2.208825 6.611447 2.940130 37 H 4.822909 2.753532 2.729265 4.584690 2.161186 38 H 6.859466 5.077038 4.648571 2.675462 3.403665 39 H 6.179947 5.875720 4.633384 2.675764 3.404001 40 H 3.778778 4.023107 2.686575 4.593500 2.150981 41 H 4.903990 7.143208 6.283118 9.739622 6.905052 42 H 7.650977 10.059313 9.629102 13.897791 10.610963 43 H 6.517978 8.773597 8.655066 13.585639 9.854633 44 H 3.355983 5.095430 4.951111 9.787874 6.059451 45 H 2.579934 3.931393 3.509524 8.030005 4.423764 46 H 2.771816 4.805619 4.202232 8.590365 5.102702 47 H 2.697359 4.500941 4.416635 9.468513 5.611651 48 H 3.440364 5.716420 5.412416 10.249554 6.538400 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407623 1.399708 0.000000 24 C 2.789321 2.426800 1.399163 0.000000 25 C 2.414456 2.789209 2.407538 1.386118 0.000000 26 C 8.005814 9.042308 8.997783 7.904438 6.702325 27 C 8.678641 9.580809 9.337130 8.131267 7.056190 28 C 10.061836 10.964087 10.697589 9.471562 8.420924 29 C 10.818265 11.820202 11.680553 10.509972 9.377830 30 C 10.293910 11.396412 11.419366 10.342886 9.121090 31 C 8.937465 10.064422 10.147595 9.121775 7.867552 32 H 7.961242 8.395162 8.119213 7.369945 6.881348 33 H 9.047594 10.006244 10.068954 9.184473 8.136808 34 H 5.091234 5.978009 5.817987 4.708927 3.526356 35 H 6.793436 8.061503 8.385669 7.534662 6.162432 36 H 2.942640 4.262019 5.272464 5.281657 4.281432 37 H 1.084388 2.133372 3.385667 3.873475 3.402045 38 H 2.146800 1.083856 2.157659 3.408597 3.873039 39 H 3.873294 3.408702 2.157092 1.083979 2.147619 40 H 3.395759 3.872759 3.390710 2.142403 1.083567 41 H 8.238658 9.025898 8.650290 7.391682 6.418447 42 H 11.896253 12.887039 12.719371 11.529136 10.418931 43 H 11.021667 12.176340 12.282631 11.252471 9.997931 44 H 6.996836 8.149185 8.469458 7.717568 6.493401 45 H 5.342128 6.429460 6.724823 6.024452 4.851807 46 H 6.461443 7.448619 7.318997 6.159391 4.927892 47 H 6.816951 7.974583 8.117517 7.145119 5.828714 48 H 7.844041 8.946186 8.937986 7.824627 6.542547 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443038 2.785958 2.380683 1.390391 0.000000 31 C 1.394889 2.378957 2.720461 2.394088 1.384320 32 H 5.558416 5.491044 6.267692 7.034749 7.088512 33 H 3.050900 3.546212 3.920906 3.901154 3.445726 34 H 3.196707 3.609178 4.993499 5.876984 5.634862 35 H 2.758590 4.040282 4.998829 5.055974 4.099735 36 H 7.296798 8.315959 9.604829 10.031327 9.209718 37 H 8.304652 9.118206 10.487049 11.129122 10.480436 38 H 10.013652 10.596976 11.981145 12.807140 12.337629 39 H 8.131377 8.173746 9.460951 10.592144 10.566696 40 H 5.897874 6.136933 7.479918 8.485701 8.319973 41 H 2.146071 1.081635 2.145966 3.402898 3.867486 42 H 3.908238 3.404928 2.147750 1.083159 2.162185 43 H 3.410146 3.868847 3.377205 2.162168 1.083380 44 H 2.753070 3.993465 4.929082 4.988383 4.059592 45 H 3.461374 4.469078 5.690002 6.121720 5.431134 46 H 3.332327 3.678276 4.770407 5.475849 5.248018 47 H 4.010046 4.742867 5.666522 5.989713 5.425223 48 H 2.668665 3.205853 3.956524 4.270667 3.875216 31 32 33 34 35 31 C 0.000000 32 H 6.397979 0.000000 33 H 2.983328 4.162820 0.000000 34 H 4.434679 5.028069 4.942160 0.000000 35 H 2.824073 7.125592 4.716827 3.490224 0.000000 36 H 7.846234 8.838256 8.537300 5.234599 5.212450 37 H 9.101798 8.419041 9.218931 5.621735 6.806406 38 H 10.990985 9.141834 10.837836 6.998743 8.928240 39 H 9.422090 7.417609 9.464962 4.995652 8.072103 40 H 7.124470 6.527917 7.564855 2.751821 5.623875 41 H 3.367036 5.153705 4.129960 3.169714 4.522726 42 H 3.386790 7.792859 4.663103 6.930419 6.063237 43 H 2.135622 7.880920 3.960561 6.556422 4.572463 44 H 2.822099 5.161154 2.695152 3.633969 2.562106 45 H 4.114019 4.606112 3.796256 2.540269 3.070559 46 H 4.258773 7.390631 6.181295 2.647001 3.061416 47 H 4.432436 8.586961 6.757989 3.887931 2.512322 48 H 3.076423 7.833005 5.641015 3.742168 2.473986 36 37 38 39 40 36 H 0.000000 37 H 2.336543 0.000000 38 H 4.726850 2.457276 0.000000 39 H 6.292012 4.957413 4.303623 0.000000 40 H 4.747649 4.298190 4.956597 2.472028 0.000000 41 H 8.218942 8.789718 10.064378 7.331679 5.454485 42 H 11.095250 12.212188 13.878488 11.570527 9.507095 43 H 9.719908 11.124515 13.085803 11.528659 9.238317 44 H 5.985461 7.000295 8.945367 8.242245 6.075906 45 H 4.836848 5.447973 7.241456 6.598908 4.561536 46 H 5.816485 6.898925 8.475516 6.380650 4.040616 47 H 5.392918 7.007311 8.908335 7.556148 5.157980 48 H 6.714240 8.125777 9.936650 8.085629 5.700156 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950460 2.518380 0.000000 44 H 4.476327 5.985339 4.539343 0.000000 45 H 4.538459 7.176881 6.087767 1.771890 0.000000 46 H 3.517876 6.435692 6.082437 4.762009 4.411702 47 H 4.911726 6.909130 6.005628 4.906337 4.853288 48 H 3.563904 5.171872 4.573351 4.423860 4.756474 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774687 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318889 0.0729688 0.0655479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4610132395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4185565001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000143 -0.000038 0.000044 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3671 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000001521 0.000002759 -0.000002638 2 9 -0.000000190 0.000001258 0.000002517 3 9 -0.000002334 -0.000000497 -0.000000862 4 8 0.000000365 -0.000000148 0.000002945 5 7 -0.000004420 -0.000000061 -0.000000165 6 7 0.000004282 -0.000002280 0.000003302 7 7 -0.000009060 -0.000005616 -0.000000359 8 7 -0.000001484 0.000004361 -0.000005599 9 7 -0.000000562 -0.000001721 0.000000102 10 6 0.000001390 0.000000457 -0.000003898 11 6 0.000014134 0.000006407 -0.000000315 12 6 0.000003700 -0.000004035 -0.000004274 13 6 -0.000000480 0.000000725 0.000001810 14 6 -0.000002023 0.000003271 0.000000080 15 6 -0.000002688 -0.000004947 0.000001871 16 6 -0.000001021 0.000003726 0.000000201 17 6 0.000001346 0.000003666 0.000001715 18 6 0.000005717 -0.000003454 0.000003712 19 6 0.000005451 -0.000005716 -0.000003716 20 6 -0.000001274 0.000000509 0.000008419 21 6 0.000001523 0.000000670 -0.000006948 22 6 -0.000001133 0.000001776 -0.000003278 23 6 -0.000004004 -0.000002294 0.000000210 24 6 -0.000002582 -0.000001349 -0.000004478 25 6 0.000000806 0.000000138 0.000002250 26 6 -0.000000512 0.000001932 -0.000002835 27 6 -0.000002399 0.000001439 0.000001757 28 6 0.000000640 0.000000772 -0.000000799 29 6 -0.000000188 -0.000001255 -0.000000102 30 6 -0.000000831 0.000000681 0.000001775 31 6 0.000000757 0.000001629 0.000001425 32 1 0.000001934 -0.000003846 -0.000001016 33 1 0.000002927 -0.000001293 0.000001790 34 1 0.000001379 -0.000003626 0.000002680 35 1 0.000001071 0.000000931 0.000002222 36 1 -0.000000651 -0.000000233 0.000002661 37 1 0.000000022 -0.000000381 -0.000000101 38 1 0.000000491 -0.000001476 0.000001109 39 1 0.000000247 -0.000002900 -0.000002338 40 1 -0.000000900 -0.000002215 -0.000001718 41 1 -0.000000830 -0.000000544 -0.000001195 42 1 -0.000000414 0.000000524 -0.000001111 43 1 -0.000000976 0.000002790 0.000001046 44 1 -0.000000588 0.000003978 0.000001862 45 1 0.000002149 -0.000000710 0.000001517 46 1 -0.000004196 0.000001642 -0.000001055 47 1 -0.000001462 0.000002600 0.000000547 48 1 -0.000001609 0.000001958 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014134 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011369 RMS 0.000001934 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 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= 2.43D-09 DEPred=-6.97D-11 R=-3.49D+01 Trust test=-3.49D+01 RLast= 4.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00052 0.00111 0.00192 0.00245 Eigenvalues --- 0.00371 0.00454 0.00662 0.00725 0.00960 Eigenvalues --- 0.01137 0.01334 0.01431 0.01605 0.01774 Eigenvalues --- 0.01836 0.01905 0.01927 0.01980 0.02015 Eigenvalues --- 0.02065 0.02113 0.02166 0.02177 0.02186 Eigenvalues --- 0.02277 0.02296 0.02412 0.02443 0.02549 Eigenvalues --- 0.02798 0.03195 0.03561 0.03878 0.04002 Eigenvalues --- 0.04262 0.04567 0.04856 0.04985 0.05210 Eigenvalues --- 0.05290 0.05312 0.05550 0.05993 0.06432 Eigenvalues --- 0.07181 0.07441 0.07897 0.08381 0.09597 Eigenvalues --- 0.10311 0.11320 0.11994 0.12520 0.12859 Eigenvalues --- 0.13286 0.13866 0.14110 0.14597 0.14899 Eigenvalues --- 0.14952 0.15388 0.15521 0.15707 0.16263 Eigenvalues --- 0.16314 0.17045 0.17802 0.18421 0.18911 Eigenvalues --- 0.19017 0.19641 0.20398 0.20874 0.21667 Eigenvalues --- 0.21952 0.22171 0.22184 0.22489 0.22894 Eigenvalues --- 0.23129 0.23483 0.24140 0.24518 0.24833 Eigenvalues --- 0.25985 0.26916 0.27108 0.27920 0.29151 Eigenvalues --- 0.29282 0.30079 0.30771 0.32745 0.33095 Eigenvalues --- 0.33224 0.34154 0.34290 0.34445 0.34491 Eigenvalues --- 0.34597 0.34976 0.35204 0.35383 0.35445 Eigenvalues --- 0.35598 0.35688 0.35722 0.35959 0.36055 Eigenvalues --- 0.36386 0.36734 0.37010 0.37486 0.38423 Eigenvalues --- 0.39738 0.40319 0.41451 0.41884 0.42677 Eigenvalues --- 0.43833 0.44696 0.44897 0.45851 0.46342 Eigenvalues --- 0.46825 0.47745 0.47915 0.48574 0.49079 Eigenvalues --- 0.50360 0.50618 0.52508 0.55597 0.58290 Eigenvalues --- 0.58831 0.61291 1.24631 Eigenvalue 1 is 6.26D-10 Eigenvector: D13 D16 D73 D15 D12 1 0.27098 0.23964 -0.23413 0.18854 0.18040 D14 D33 D72 D66 D9 1 0.17033 -0.16384 -0.15800 -0.15686 -0.14971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-1.75832076D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00783 0.48293 0.15022 0.36840 -0.00938 Iteration 1 RMS(Cart)= 0.00014645 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 3.27524 0.00000 0.00000 0.00000 -0.00001 3.27524 R2 3.24647 0.00000 0.00002 0.00001 0.00002 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00001 0.00001 2.54168 R5 2.65426 0.00001 0.00001 0.00000 0.00001 2.65427 R6 1.84123 0.00000 0.00001 0.00001 0.00002 1.84125 R7 2.55561 0.00000 0.00001 0.00001 0.00002 2.55563 R8 2.54000 0.00000 0.00001 0.00000 0.00001 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49749 -0.00001 -0.00002 0.00000 -0.00003 2.49746 R13 2.46231 0.00000 0.00000 0.00000 -0.00001 2.46230 R14 2.60717 0.00000 0.00001 -0.00001 0.00000 2.60716 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93579 0.00000 -0.00001 0.00003 0.00002 2.93581 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00001 2.06038 R21 2.95518 0.00000 0.00000 -0.00002 -0.00002 2.95516 R22 2.88412 0.00000 0.00000 0.00001 0.00002 2.88414 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84686 -0.00001 -0.00001 0.00001 0.00000 2.84687 R25 2.06377 0.00000 -0.00001 0.00001 0.00000 2.06377 R26 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 -0.00001 2.06422 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78672 0.00000 -0.00001 -0.00001 -0.00001 2.78671 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64615 -0.00001 -0.00002 0.00000 -0.00003 2.64612 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00000 0.00001 0.00002 2.61842 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64505 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00001 0.00001 0.00001 2.64405 R40 2.61938 0.00000 -0.00001 -0.00001 -0.00002 2.61937 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 0.00000 0.00000 0.00000 2.63383 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61715 0.00000 0.00000 -0.00002 -0.00002 2.61714 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86040 0.00001 0.00001 0.00003 0.00004 1.86044 A3 1.91280 0.00000 -0.00001 0.00001 0.00000 1.91280 A4 2.11321 0.00000 -0.00001 -0.00002 -0.00002 2.11319 A5 2.25530 0.00000 0.00001 0.00000 0.00001 2.25532 A6 1.78844 0.00000 0.00000 -0.00001 -0.00002 1.78843 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78574 A8 1.95760 0.00000 0.00001 -0.00001 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00001 0.00001 2.00887 A10 2.12280 0.00000 -0.00001 -0.00001 -0.00002 2.12278 A11 2.15150 0.00000 0.00001 0.00001 0.00002 2.15152 A12 1.92892 0.00000 0.00000 0.00000 0.00000 1.92892 A13 2.14438 0.00000 -0.00001 -0.00001 -0.00002 2.14437 A14 2.20985 0.00000 0.00001 0.00001 0.00002 2.20987 A15 1.95447 0.00000 0.00002 0.00002 0.00004 1.95451 A16 1.90046 0.00000 -0.00001 -0.00003 -0.00004 1.90042 A17 1.86047 0.00000 -0.00002 0.00000 -0.00002 1.86045 A18 1.93140 0.00000 0.00002 0.00000 0.00002 1.93142 A19 1.91789 0.00000 -0.00001 0.00001 0.00000 1.91789 A20 1.89703 0.00000 -0.00001 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92945 0.00000 0.00001 0.00002 0.00003 1.92947 A23 1.86971 0.00000 0.00001 0.00000 0.00001 1.86972 A24 1.91496 0.00000 -0.00002 0.00001 -0.00001 1.91495 A25 1.90812 0.00000 0.00001 -0.00002 -0.00001 1.90811 A26 1.92757 0.00000 0.00000 0.00000 -0.00001 1.92757 A27 1.94416 0.00001 0.00003 -0.00001 0.00002 1.94419 A28 1.92663 -0.00001 -0.00003 -0.00001 -0.00004 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92293 0.00000 0.00001 -0.00001 0.00000 1.92294 A34 1.92522 0.00000 -0.00001 -0.00001 -0.00001 1.92521 A35 1.92880 0.00000 0.00000 0.00000 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00001 1.89863 A37 1.89674 0.00000 0.00000 0.00001 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00001 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00001 0.00002 1.98481 A40 2.14652 0.00001 0.00002 0.00001 0.00003 2.14655 A41 2.15177 -0.00001 -0.00002 -0.00002 -0.00004 2.15173 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00001 2.10966 A44 2.24737 0.00000 -0.00001 0.00000 -0.00001 2.24736 A45 1.99296 0.00000 -0.00001 0.00001 0.00000 1.99296 A46 2.08175 0.00000 0.00001 0.00001 0.00002 2.08177 A47 2.20843 0.00000 0.00000 -0.00002 -0.00002 2.20841 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07941 0.00000 0.00001 0.00001 0.00001 2.07942 A51 2.10629 0.00000 0.00000 -0.00001 -0.00001 2.10628 A52 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10033 A53 2.07641 0.00000 0.00001 0.00001 0.00002 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00001 -0.00001 0.00000 2.09184 A58 2.09278 0.00000 -0.00001 0.00000 -0.00001 2.09278 A59 2.09856 0.00000 0.00000 0.00001 0.00001 2.09856 A60 2.08782 0.00000 0.00000 -0.00001 -0.00001 2.08780 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00001 0.00000 2.09152 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 -0.00001 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00000 0.00001 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 -0.00001 0.00001 0.00000 2.10267 A77 2.11857 0.00000 0.00001 -0.00001 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 -0.00001 -0.00001 2.11822 A80 2.08330 0.00000 0.00000 0.00001 0.00001 2.08331 A81 2.08373 0.00000 0.00000 0.00000 -0.00001 2.08373 A82 2.05172 0.00000 0.00000 0.00001 0.00001 2.05173 A83 2.14768 0.00000 0.00000 0.00000 -0.00001 2.14768 A84 3.14162 0.00000 -0.00005 0.00002 -0.00004 3.14158 A85 3.14185 0.00000 -0.00004 0.00000 -0.00004 3.14181 D1 0.00027 0.00000 0.00001 0.00001 0.00002 0.00029 D2 3.12755 0.00000 0.00002 -0.00003 -0.00001 3.12754 D3 0.00807 0.00000 -0.00002 -0.00001 -0.00003 0.00804 D4 -3.11321 0.00000 0.00004 0.00001 0.00005 -3.11316 D5 1.26605 0.00000 0.00002 0.00002 0.00005 1.26610 D6 -0.84728 0.00000 0.00004 0.00000 0.00005 -0.84723 D7 -2.94839 0.00000 0.00004 0.00000 0.00004 -2.94835 D8 0.00503 0.00000 0.00000 0.00004 0.00004 0.00507 D9 3.08678 0.00000 -0.00001 -0.00007 -0.00008 3.08670 D10 -0.00600 0.00000 0.00000 -0.00004 -0.00004 -0.00604 D11 -3.13994 0.00000 -0.00001 0.00000 -0.00001 -3.13995 D12 -3.08143 0.00000 0.00001 0.00008 0.00009 -3.08134 D13 0.06782 0.00000 0.00000 0.00012 0.00012 0.06794 D14 -1.58165 0.00000 0.00005 0.00006 0.00011 -1.58154 D15 2.55998 0.00000 0.00002 0.00007 0.00008 2.56007 D16 0.51634 0.00000 0.00004 0.00008 0.00012 0.51646 D17 1.48715 0.00000 0.00004 -0.00007 -0.00003 1.48712 D18 -0.65440 0.00000 0.00001 -0.00006 -0.00006 -0.65446 D19 -2.69805 0.00000 0.00003 -0.00005 -0.00002 -2.69807 D20 -0.00262 0.00000 0.00001 -0.00003 -0.00002 -0.00264 D21 3.13197 0.00000 0.00002 -0.00004 -0.00002 3.13196 D22 -0.00081 0.00000 -0.00001 0.00001 0.00000 -0.00081 D23 -3.13527 0.00000 -0.00002 0.00001 -0.00001 -3.13528 D24 0.00404 0.00000 0.00000 0.00002 0.00003 0.00407 D25 3.13762 0.00000 0.00002 -0.00002 0.00000 3.13762 D26 -0.00855 0.00000 0.00000 0.00000 -0.00001 -0.00856 D27 -3.13578 0.00000 -0.00001 0.00003 0.00003 -3.13576 D28 0.01518 0.00000 -0.00001 -0.00001 -0.00002 0.01516 D29 -3.13624 0.00000 -0.00002 0.00004 0.00002 -3.13622 D30 0.95372 0.00000 0.00006 -0.00006 0.00000 0.95372 D31 3.07577 0.00000 0.00006 -0.00003 0.00002 3.07579 D32 -1.09107 0.00000 0.00004 -0.00005 0.00000 -1.09108 D33 3.07761 0.00000 0.00008 -0.00008 0.00000 3.07760 D34 -1.08353 0.00000 0.00008 -0.00006 0.00002 -1.08351 D35 1.03281 0.00000 0.00006 -0.00007 -0.00001 1.03281 D36 -1.11045 0.00000 0.00007 -0.00007 0.00000 -1.11045 D37 1.01160 0.00000 0.00007 -0.00005 0.00003 1.01163 D38 3.12794 0.00000 0.00006 -0.00006 0.00000 3.12794 D39 -1.04273 0.00000 -0.00001 0.00001 0.00000 -1.04273 D40 1.08906 0.00000 -0.00001 0.00001 0.00000 1.08906 D41 -3.13096 0.00000 -0.00002 0.00000 -0.00002 -3.13099 D42 3.12802 0.00000 0.00000 0.00000 0.00000 3.12802 D43 -1.02337 0.00000 0.00000 -0.00001 0.00000 -1.02337 D44 1.03979 0.00000 -0.00002 -0.00001 -0.00003 1.03976 D45 1.02342 0.00000 0.00001 0.00002 0.00002 1.02345 D46 -3.12796 0.00000 0.00001 0.00001 0.00002 -3.12794 D47 -1.06480 0.00000 -0.00001 0.00001 0.00000 -1.06480 D48 -0.02859 0.00000 -0.00002 0.00004 0.00002 -0.02856 D49 -3.13837 0.00000 -0.00004 0.00003 -0.00002 -3.13839 D50 2.04361 0.00000 -0.00001 0.00003 0.00002 2.04363 D51 -1.06617 0.00000 -0.00003 0.00001 -0.00002 -1.06619 D52 -2.13089 0.00000 -0.00004 0.00003 -0.00001 -2.13090 D53 1.04251 0.00000 -0.00006 0.00001 -0.00005 1.04246 D54 1.00720 0.00000 0.00005 -0.00004 0.00000 1.00720 D55 3.10360 0.00000 0.00005 -0.00005 0.00001 3.10361 D56 -1.08917 0.00000 0.00005 -0.00004 0.00000 -1.08916 D57 -1.13141 0.00000 0.00006 -0.00003 0.00003 -1.13138 D58 0.96499 0.00000 0.00007 -0.00003 0.00003 0.96502 D59 3.05541 0.00000 0.00006 -0.00003 0.00003 3.05544 D60 3.08515 0.00000 0.00006 -0.00004 0.00003 3.08518 D61 -1.10163 0.00000 0.00007 -0.00004 0.00003 -1.10160 D62 0.98879 0.00000 0.00006 -0.00004 0.00003 0.98881 D63 2.36972 0.00000 0.00000 -0.00002 -0.00003 2.36969 D64 -0.78755 0.00000 0.00000 -0.00006 -0.00006 -0.78761 D65 -1.76449 0.00000 0.00002 -0.00003 -0.00002 -1.76450 D66 1.36143 0.00000 0.00002 -0.00007 -0.00005 1.36138 D67 0.30967 0.00000 0.00001 -0.00002 -0.00001 0.30967 D68 -2.84760 0.00000 0.00002 -0.00006 -0.00004 -2.84764 D69 -0.01467 0.00000 0.00002 0.00001 0.00004 -0.01464 D70 3.13759 0.00000 0.00003 -0.00004 -0.00001 3.13758 D71 3.10456 0.00000 -0.00004 -0.00001 -0.00005 3.10450 D72 -0.02637 0.00000 -0.00004 -0.00006 -0.00010 -0.02646 D73 2.83204 0.00000 -0.00012 -0.00010 -0.00022 2.83182 D74 -0.30728 0.00000 -0.00014 -0.00005 -0.00020 -0.30748 D75 -0.32071 0.00000 -0.00013 -0.00005 -0.00018 -0.32089 D76 2.82315 0.00000 -0.00015 0.00000 -0.00015 2.82300 D77 3.13269 0.00000 -0.00001 0.00002 0.00001 3.13270 D78 -0.02739 0.00000 0.00000 0.00005 0.00006 -0.02733 D79 -0.01116 0.00000 0.00001 -0.00003 -0.00002 -0.01118 D80 3.11195 0.00000 0.00002 0.00000 0.00003 3.11198 D81 -3.13635 0.00000 0.00003 -0.00006 -0.00003 -3.13638 D82 -0.00130 0.00000 0.00000 -0.00001 -0.00002 -0.00131 D83 0.00747 0.00000 0.00001 -0.00001 0.00000 0.00747 D84 -3.14067 0.00000 -0.00002 0.00004 0.00001 -3.14065 D85 0.00729 0.00000 -0.00002 0.00004 0.00002 0.00732 D86 3.13923 0.00000 0.00000 0.00002 0.00002 3.13925 D87 -3.11606 0.00000 -0.00003 0.00001 -0.00002 -3.11609 D88 0.01587 0.00000 -0.00001 -0.00001 -0.00002 0.01585 D89 3.13793 0.00000 -0.00003 0.00000 -0.00003 3.13791 D90 0.00034 0.00000 0.00001 -0.00001 0.00000 0.00033 D91 0.00598 0.00000 -0.00005 0.00002 -0.00003 0.00596 D92 -3.13161 0.00000 -0.00001 0.00001 0.00000 -3.13162 D93 -3.14156 0.00000 0.00005 -0.00004 0.00001 -3.14155 D94 0.00325 0.00000 0.00004 -0.00002 0.00002 0.00327 D95 -0.00396 0.00000 0.00001 -0.00003 -0.00002 -0.00398 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D97 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00002 D98 -3.13502 0.00000 0.00002 -0.00001 0.00001 -3.13502 D99 3.13837 0.00000 -0.00001 0.00001 0.00001 3.13838 D100 0.00335 0.00000 0.00002 -0.00003 -0.00001 0.00334 D101 -3.10967 0.00000 -0.00005 -0.00002 -0.00008 -3.10974 D102 0.02735 0.00000 -0.00003 0.00000 -0.00003 0.02732 D103 0.00182 0.00000 -0.00003 -0.00001 -0.00004 0.00179 D104 3.13884 0.00000 -0.00001 0.00002 0.00001 3.13885 D105 -0.02208 0.00000 0.00005 0.00003 0.00008 -0.02200 D106 3.10876 0.00000 0.00006 0.00001 0.00007 3.10883 D107 -3.13282 0.00000 0.00002 0.00002 0.00004 -3.13278 D108 -0.00198 0.00000 0.00004 -0.00001 0.00003 -0.00195 D109 3.13910 0.00000 0.00002 -0.00003 -0.00001 3.13909 D110 -0.00047 0.00000 0.00000 0.00002 0.00002 -0.00045 D111 0.00212 0.00000 -0.00001 -0.00005 -0.00006 0.00206 D112 -3.13745 0.00000 -0.00003 0.00000 -0.00003 -3.13749 D113 -3.14040 0.00000 0.00001 0.00003 0.00004 -3.14037 D114 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D115 -0.00084 0.00000 0.00003 -0.00002 0.00001 -0.00083 D116 3.14025 0.00000 0.00002 -0.00002 0.00000 3.14025 D117 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00070 D118 3.14118 0.00000 -0.00002 -0.00001 -0.00003 3.14115 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D121 3.13173 0.00000 0.00000 -0.00001 -0.00001 3.13172 D122 0.00071 0.00000 -0.00002 0.00001 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00002 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000772 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-2.481437D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992854 7.928278 6.677970 2 9 0 -2.006134 10.812846 2.835764 3 9 0 2.412771 9.468082 0.000645 4 8 0 1.072938 8.393335 4.472261 5 7 0 1.117103 11.170525 5.083983 6 7 0 2.152889 10.907325 5.912719 7 7 0 2.697972 12.552971 4.460870 8 7 0 -0.511527 7.358170 6.486421 9 7 0 3.790087 4.280807 11.977680 10 6 0 3.071665 11.760901 5.500605 11 6 0 1.462201 12.146934 4.227147 12 6 0 -0.104743 10.396397 5.145722 13 6 0 -0.064403 9.169138 4.194001 14 6 0 -1.365321 8.319915 4.372664 15 6 0 -1.374320 7.104777 3.433957 16 6 0 -1.499580 7.859702 5.800848 17 6 0 -2.209198 7.235837 8.040995 18 6 0 -0.890985 7.006966 7.765523 19 6 0 2.997953 4.743246 11.267758 20 6 0 0.109625 6.428488 8.681367 21 6 0 -0.108242 6.397985 10.064245 22 6 0 0.833024 5.842925 10.916206 23 6 0 2.017525 5.315314 10.389184 24 6 0 2.251103 5.347991 9.010035 25 6 0 1.300346 5.901841 8.167058 26 6 0 0.062908 9.652263 2.751873 27 6 0 1.188389 9.324841 1.997778 28 6 0 1.313881 9.798793 0.702142 29 6 0 0.353896 10.599543 0.106110 30 6 0 -0.774599 10.932320 0.847025 31 6 0 -0.898522 10.457790 2.141554 32 1 0 4.043328 11.818405 5.970499 33 1 0 0.791438 12.526649 3.469973 34 1 0 0.903463 7.945395 5.320775 35 1 0 -2.219739 8.957749 4.136408 36 1 0 -2.757686 7.022281 8.946253 37 1 0 -1.011287 6.825190 10.486043 38 1 0 0.658543 5.824776 11.985772 39 1 0 3.169627 4.939284 8.604710 40 1 0 1.474970 5.923417 7.097871 41 1 0 1.961414 8.704494 2.430841 42 1 0 0.486498 10.952859 -0.909183 43 1 0 -1.557670 11.555761 0.432492 44 1 0 -0.946329 11.045190 4.901456 45 1 0 -0.209608 10.061838 6.178120 46 1 0 -0.495440 6.482418 3.615040 47 1 0 -2.271183 6.503827 3.600380 48 1 0 -1.365550 7.427230 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904783 0.000000 3 F 8.728027 5.419687 0.000000 4 O 4.648882 4.244154 4.790155 0.000000 5 N 5.472175 3.864845 5.515197 2.844106 0.000000 6 N 5.994914 5.174364 6.090286 3.092145 1.352380 7 N 7.660863 5.272344 5.430606 4.465808 2.190565 8 N 2.553174 5.243656 7.420818 2.763863 4.376450 9 N 9.348758 12.642719 13.124565 8.979260 10.106241 10 C 7.270047 5.812420 5.995058 4.048815 2.083850 11 C 6.606898 3.968007 5.093442 3.781681 1.344111 12 C 4.096411 3.020699 5.802712 2.419244 1.447754 13 C 4.035549 2.883904 4.879549 1.404580 2.488690 14 C 2.848978 2.997900 5.891250 2.441397 3.846346 15 C 3.717718 3.808779 5.631599 2.954240 5.045799 16 C 1.733180 4.215374 7.178839 2.944106 4.280476 17 C 1.717972 6.319071 9.539012 4.984785 5.940536 18 C 2.539575 6.326990 8.790064 4.077326 5.343996 19 C 8.191481 11.531672 12.231695 7.950322 9.115184 20 C 3.986019 7.607240 9.481485 4.743962 6.036812 21 C 4.704216 8.680088 10.819291 6.053668 7.005827 22 C 6.078543 9.902245 11.609773 6.934448 7.904356 23 C 6.760517 10.171865 11.194796 6.736204 7.952321 24 C 6.292496 9.279565 9.908098 5.590491 7.113490 25 C 4.975480 7.967024 8.980305 4.462150 6.107206 26 C 5.265363 2.373799 3.622849 2.358982 2.975767 27 C 6.429415 3.622341 2.346949 2.646525 3.596706 28 C 7.599823 4.074695 1.345001 4.030776 4.595748 29 C 7.843834 3.614727 2.351658 4.944457 5.068306 30 C 6.924221 2.342228 3.608279 4.796058 4.646191 31 C 5.600333 1.354546 4.065425 3.685217 3.637118 32 H 8.071026 6.887213 6.619811 4.774834 3.125453 33 H 6.764401 3.341519 4.900998 4.262406 2.133110 34 H 4.125962 4.781559 5.735885 0.974345 3.240860 35 H 2.849045 2.275672 6.230981 3.357541 4.114461 36 H 2.453823 7.229889 10.617885 6.047320 6.865788 37 H 4.432250 8.684348 11.342515 6.555048 7.252188 38 H 6.777182 10.756579 12.648885 7.951231 8.741968 39 H 7.114955 9.724606 9.752578 5.779594 7.445585 40 H 4.915002 7.361396 7.988413 3.627113 5.631692 41 H 6.571559 4.511158 2.587015 2.248022 3.719319 42 H 8.877999 4.500827 2.596704 5.987905 6.030181 43 H 7.363721 2.555144 4.506584 5.765481 5.379516 44 H 4.130303 2.333292 6.147257 3.360653 2.075278 45 H 3.542371 3.868186 6.737256 2.709019 2.046089 46 H 4.208221 4.652104 5.516860 2.616532 5.170729 47 H 3.467193 4.384350 6.609412 3.938726 5.954799 48 H 4.613290 3.474347 4.914438 3.348692 5.237482 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.474901 6.433483 0.000000 9 N 9.130986 11.230488 7.624171 0.000000 10 C 1.320069 1.359437 5.761523 9.920708 0.000000 11 C 2.203369 1.321598 5.650857 11.285645 2.088322 12 C 2.438490 3.602089 3.345709 9.962218 3.475252 13 C 3.300253 4.376330 2.955455 9.966872 4.273099 14 C 4.630795 5.868295 2.474245 10.036379 5.727083 15 C 5.748464 6.879021 3.182163 10.375024 6.761458 16 C 4.758261 6.437527 1.302994 8.884949 6.017124 17 C 6.085818 8.072765 2.305158 7.760227 7.403871 18 C 5.283072 7.386441 1.379650 6.861971 6.590322 19 C 8.208924 10.364146 6.481934 1.159877 9.083666 20 C 5.648036 7.875368 2.463316 5.387394 6.879358 21 C 6.533148 8.783878 3.726315 4.831216 7.726545 22 C 7.240515 9.496005 4.871014 3.508727 8.328426 23 C 7.164332 9.380384 5.079461 2.595284 8.158126 24 C 6.364684 8.532663 4.247538 3.509169 7.356279 25 C 5.555514 7.741235 2.868505 4.831915 6.676536 26 C 3.991761 4.275318 4.420372 11.307516 4.588519 27 C 4.331429 4.332030 5.187044 11.480834 4.663787 28 C 5.392855 4.860991 6.538091 12.795214 5.474021 29 C 6.086692 5.317378 7.208594 13.880491 6.151064 30 C 5.850817 5.267364 6.681807 13.746653 6.093939 31 C 4.871845 4.764848 5.351194 12.525476 5.361315 32 H 2.099326 2.151407 6.395825 9.641874 1.080850 33 H 3.231527 2.148823 6.124528 12.221574 3.147899 34 H 3.268713 5.018909 1.925036 8.128726 4.392212 35 H 5.106466 6.100391 3.316505 10.930570 6.141470 36 H 6.957703 8.970585 3.347958 7.718715 8.264886 37 H 6.898632 9.103230 4.065809 5.634897 8.117041 38 H 8.058992 10.298157 5.827798 3.491486 9.116915 39 H 6.625562 8.681135 4.887643 3.492204 7.495300 40 H 5.167542 7.238818 2.525581 5.645394 6.259147 41 H 4.124634 4.412971 4.937181 10.679662 4.471882 42 H 7.022626 6.023989 8.283284 14.882917 6.958548 43 H 6.649933 5.944135 7.440715 14.656563 6.867211 44 H 3.262945 3.968432 4.036741 10.874901 4.124985 45 H 2.523227 4.196273 2.737887 9.113330 3.756673 46 H 5.645598 6.911217 3.002004 9.651248 6.643943 47 H 6.656584 7.875601 3.486478 10.576388 7.732639 48 H 6.074308 6.860924 4.184678 11.331220 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346474 1.553565 0.000000 14 C 4.760476 2.549206 1.563805 0.000000 15 C 5.839379 3.921318 2.560300 1.535518 0.000000 16 C 5.443256 2.968094 2.521173 1.506496 2.487524 17 C 7.221044 4.774985 4.810110 3.917142 4.683909 18 C 6.669097 4.355431 4.256053 3.668831 4.359546 19 C 10.331667 8.891803 8.888452 8.909155 9.276963 20 C 7.373612 5.318932 5.260979 4.931317 5.494978 21 C 8.341967 6.338705 6.491608 6.137439 6.786990 22 C 9.213028 7.410263 7.553615 7.333903 7.902449 23 C 9.216839 7.603639 7.587271 7.527934 7.942417 24 C 8.350091 6.780069 6.569392 6.589087 6.879146 25 C 7.385816 5.594978 5.321931 5.229751 5.568047 26 C 3.218360 2.512440 1.526222 2.538100 3.003423 27 C 3.606836 3.567909 2.533205 3.629242 3.682224 28 C 4.238092 4.702661 3.806469 4.778905 4.684758 29 C 4.539350 5.064514 4.351079 5.133800 5.125884 30 C 4.231286 4.383459 3.849082 4.427611 4.658537 31 C 3.574341 3.107874 2.562990 3.125102 3.624829 32 H 3.132000 4.461934 5.200771 6.636716 7.615987 33 H 1.080471 2.854688 3.539712 4.812803 5.838536 34 H 4.377343 2.656037 1.924560 2.487280 3.074902 35 H 4.871941 2.749842 2.166443 1.092098 2.154455 36 H 8.144905 5.732958 5.869128 4.953812 5.683830 37 H 8.579795 6.488018 6.780891 6.303408 7.066958 38 H 10.040509 8.262483 8.509942 8.263242 8.882820 39 H 8.603986 7.243354 6.914113 7.064321 7.216197 40 H 6.853713 5.129710 4.619181 4.608385 4.789398 41 H 3.914884 3.808165 2.725539 3.871143 3.833074 42 H 5.362807 6.109099 5.433934 6.185429 6.093705 43 H 4.885541 5.066524 4.698379 5.102221 5.371561 44 H 2.733048 1.090351 2.190401 2.807543 4.226533 45 H 3.308907 1.090308 2.180534 2.762180 4.198952 46 H 6.024431 4.220765 2.781987 2.169581 1.092040 47 H 6.795266 4.715257 3.510861 2.171448 1.092337 48 H 5.800467 4.242334 2.824926 2.173998 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431260 0.000000 18 C 2.226543 1.365999 0.000000 19 C 7.734805 6.613580 5.702098 0.000000 20 C 3.596568 2.537485 1.474662 4.227517 0.000000 21 C 4.716884 3.034725 2.503532 3.719550 1.400267 22 C 5.972882 4.411594 3.775447 2.453528 2.420887 23 C 6.316389 5.202652 4.266699 1.435407 2.792110 24 C 5.538520 4.939362 3.764801 2.453735 2.421039 25 C 4.155930 3.756639 2.486858 3.720020 1.399889 26 C 3.866638 6.243108 5.748408 10.258325 6.749356 27 C 4.882125 7.240718 6.554633 10.497526 7.363623 28 C 6.137788 8.534611 7.908671 11.833296 8.745125 29 C 6.585753 8.991461 8.551196 12.879039 9.538994 30 C 5.874261 8.214333 7.955348 12.693638 9.079827 31 C 4.527887 6.848522 6.598278 11.451032 7.747308 32 H 6.813512 8.023775 7.121763 8.900092 7.202363 33 H 5.697555 7.608597 7.193691 11.236348 8.050531 34 H 2.452026 4.194250 3.174506 7.071581 3.771573 35 H 2.120070 4.267422 4.329159 9.789919 5.699101 36 H 3.489653 1.079786 2.208830 6.611411 2.940106 37 H 4.822831 2.753522 2.729240 4.584711 2.161174 38 H 6.859425 5.077037 4.648561 2.675461 3.403656 39 H 6.179965 5.875686 4.633369 2.675767 3.404000 40 H 3.778812 4.023062 2.686556 4.593500 2.150983 41 H 4.903988 7.143164 6.283042 9.739456 6.904955 42 H 7.650924 10.059260 9.629021 13.897647 10.610872 43 H 6.517935 8.773571 8.655019 13.585546 9.854580 44 H 3.355939 5.095362 4.951080 9.787832 6.059431 45 H 2.579877 3.931278 3.509468 8.029962 4.423730 46 H 2.771816 4.805588 4.202155 8.590262 5.102615 47 H 2.697374 4.500971 4.416618 9.468481 5.611627 48 H 3.440373 5.716434 5.412375 10.249461 6.538343 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407623 1.399703 0.000000 24 C 2.789329 2.426808 1.399171 0.000000 25 C 2.414456 2.789206 2.407530 1.386109 0.000000 26 C 8.005649 9.042149 8.997677 7.904401 6.702324 27 C 8.678458 9.580625 9.336995 8.131202 7.056166 28 C 10.061655 10.963905 10.697452 9.471489 8.420890 29 C 10.818093 11.820032 11.680427 10.509904 9.377797 30 C 10.293754 11.396262 11.419261 10.342840 9.121074 31 C 8.937315 10.064281 10.147502 9.121745 7.867553 32 H 7.960857 8.394785 8.119043 7.370014 6.881465 33 H 9.047340 10.006012 10.068869 9.184554 8.136933 34 H 5.091025 5.977808 5.817838 4.708852 3.526324 35 H 6.793384 8.061461 8.385640 7.534655 6.162444 36 H 2.942652 4.262017 5.272421 5.281599 4.281373 37 H 1.084393 2.133393 3.385677 3.873488 3.402045 38 H 2.146810 1.083857 2.157655 3.408605 3.873038 39 H 3.873303 3.408708 2.157101 1.083981 2.147618 40 H 3.395756 3.872758 3.390708 2.142398 1.083569 41 H 8.238466 9.025700 8.650140 7.391605 6.418416 42 H 11.896080 12.886866 12.719240 11.529062 10.418891 43 H 11.021532 12.176213 12.282546 11.252440 9.997929 44 H 6.996663 8.149041 8.469420 7.717647 6.493516 45 H 5.341916 6.429290 6.724781 6.024550 4.851950 46 H 6.461370 7.448543 7.318890 6.159253 4.927757 47 H 6.816970 7.974598 8.117478 7.145026 5.828616 48 H 7.843986 8.946125 8.937895 7.824514 6.542448 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825257 2.428921 1.384929 0.000000 30 C 2.443032 2.785955 2.380677 1.390394 0.000000 31 C 1.394887 2.378959 2.720462 2.394092 1.384319 32 H 5.558370 5.490997 6.267719 7.034813 7.088551 33 H 3.050987 3.546336 3.921100 3.901378 3.445897 34 H 3.196747 3.609205 4.993525 5.877011 5.634896 35 H 2.758580 4.040276 4.998800 5.055926 4.099682 36 H 7.296774 8.315924 9.604793 10.031295 9.209698 37 H 8.304435 9.117976 10.486822 11.128903 10.480230 38 H 10.013458 10.596755 11.980926 12.806936 12.337447 39 H 8.131394 8.173736 9.460930 10.592123 10.566696 40 H 5.897958 6.136999 7.479962 8.485734 8.320020 41 H 2.146078 1.081638 2.145970 3.402896 3.867486 42 H 3.908236 3.404925 2.147743 1.083159 2.162187 43 H 3.410148 3.868846 3.377196 2.162166 1.083382 44 H 2.753092 3.993491 4.929127 4.988440 4.059635 45 H 3.461385 4.469096 5.690039 6.121762 5.431162 46 H 3.332375 3.678340 4.770426 5.475827 5.247996 47 H 4.010061 4.742899 5.666504 5.989646 5.425152 48 H 2.668693 3.205882 3.956497 4.270601 3.875161 31 32 33 34 35 31 C 0.000000 32 H 6.397967 0.000000 33 H 2.983427 4.162815 0.000000 34 H 4.434718 5.028031 4.942256 0.000000 35 H 2.824036 7.125535 4.716817 3.490269 0.000000 36 H 7.846219 8.838083 8.537212 5.234524 5.212489 37 H 9.101594 8.418520 9.218552 5.621488 6.806324 38 H 10.990810 9.141328 10.837509 6.998514 8.928189 39 H 9.422108 7.417865 9.465168 4.995641 8.072115 40 H 7.124541 6.528270 7.565152 2.751924 5.623905 41 H 3.367042 5.153639 4.130073 3.169733 4.522735 42 H 3.386793 7.792961 4.663347 6.930445 6.063181 43 H 2.135629 7.880970 3.960710 6.556465 4.572417 44 H 2.822124 5.161143 2.695125 3.634045 2.562085 45 H 4.114030 4.606094 3.796241 2.540334 3.070542 46 H 4.258781 7.390627 6.181409 2.647029 3.061420 47 H 4.432403 8.586924 6.758035 3.887963 2.512311 48 H 3.076415 7.832975 5.641112 3.742196 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726871 2.457305 0.000000 39 H 6.291944 4.957428 4.303629 0.000000 40 H 4.747568 4.298184 4.956598 2.472032 0.000000 41 H 8.218902 8.789484 10.064143 7.331660 5.454556 42 H 11.095215 12.211969 13.878282 11.570498 9.507117 43 H 9.719908 11.124331 13.085644 11.528671 9.238370 44 H 5.985415 7.000017 8.945159 8.242407 6.076141 45 H 4.836752 5.447641 7.241216 6.599101 4.561828 46 H 5.816446 6.898860 8.475454 6.380500 4.040434 47 H 5.392944 7.007352 8.908379 7.556026 5.157808 48 H 6.714259 8.125727 9.936601 8.085504 5.700027 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950462 2.518373 0.000000 44 H 4.476356 5.985403 4.539390 0.000000 45 H 4.538482 7.176931 6.087801 1.771894 0.000000 46 H 3.517966 6.435654 6.082414 4.762043 4.411726 47 H 4.911785 6.909041 6.005552 4.906324 4.853275 48 H 3.563948 5.171786 4.573300 4.423889 4.756490 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774686 1.771130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318851 0.0729699 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4673287697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4248720733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000135 0.000044 -0.000046 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3632 726. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3669 3557. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 0.000002886 0.000001608 0.000002914 2 9 -0.000001680 0.000001695 0.000000234 3 9 -0.000004739 -0.000001323 0.000000259 4 8 -0.000002378 -0.000001092 0.000002367 5 7 0.000001362 -0.000014385 -0.000001778 6 7 -0.000000576 0.000007432 -0.000004240 7 7 0.000004852 -0.000000629 0.000000351 8 7 -0.000001089 -0.000000359 0.000001240 9 7 0.000003451 -0.000005574 0.000002070 10 6 0.000004692 -0.000004110 0.000001652 11 6 -0.000000128 -0.000000887 0.000004994 12 6 0.000001252 0.000000467 -0.000000221 13 6 0.000007723 0.000011904 0.000001616 14 6 -0.000004605 0.000001666 0.000005536 15 6 -0.000003079 0.000002432 0.000001844 16 6 -0.000001245 -0.000000534 -0.000008780 17 6 -0.000000887 -0.000000579 -0.000001232 18 6 -0.000004509 0.000002988 0.000006956 19 6 -0.000001737 0.000000547 -0.000006160 20 6 0.000002845 0.000001935 -0.000000062 21 6 -0.000000043 -0.000004693 0.000003748 22 6 -0.000006380 0.000004057 -0.000003874 23 6 0.000003812 -0.000004691 -0.000003200 24 6 -0.000001415 -0.000005140 0.000003009 25 6 0.000000320 0.000002800 -0.000002346 26 6 0.000004134 -0.000004067 0.000000911 27 6 -0.000003676 -0.000001722 0.000000266 28 6 0.000008997 -0.000001742 0.000002752 29 6 -0.000006045 0.000003032 -0.000001069 30 6 -0.000001794 0.000002398 -0.000000333 31 6 0.000001912 0.000003077 0.000001070 32 1 0.000003008 -0.000001834 -0.000002428 33 1 0.000001363 0.000001072 -0.000001810 34 1 -0.000002641 0.000003365 -0.000005380 35 1 0.000001489 0.000000546 0.000000846 36 1 0.000001444 0.000002389 -0.000000503 37 1 0.000004279 -0.000000607 0.000000016 38 1 0.000000481 -0.000001169 0.000000344 39 1 -0.000000768 -0.000002190 -0.000001855 40 1 -0.000001303 -0.000002054 -0.000000749 41 1 -0.000002410 0.000001385 -0.000001270 42 1 -0.000000415 0.000000898 -0.000000686 43 1 -0.000000675 0.000001299 0.000002229 44 1 -0.000001045 -0.000000817 0.000001120 45 1 0.000001224 -0.000000743 -0.000000993 46 1 -0.000001542 -0.000000152 -0.000000251 47 1 -0.000002662 0.000001142 0.000000034 48 1 -0.000002060 0.000000956 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014385 RMS 0.000003290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008188 RMS 0.000001729 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 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= -4.18D-10 DEPred=-2.48D-09 R= 1.69D-01 Trust test= 1.69D-01 RLast= 5.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00070 0.00143 0.00209 0.00281 Eigenvalues --- 0.00446 0.00592 0.00711 0.00935 0.00980 Eigenvalues --- 0.01151 0.01382 0.01520 0.01734 0.01780 Eigenvalues --- 0.01862 0.01931 0.01962 0.02011 0.02062 Eigenvalues --- 0.02110 0.02134 0.02159 0.02176 0.02246 Eigenvalues --- 0.02252 0.02302 0.02398 0.02443 0.02716 Eigenvalues --- 0.03008 0.03374 0.03567 0.03945 0.03998 Eigenvalues --- 0.04311 0.04674 0.04949 0.05060 0.05219 Eigenvalues --- 0.05275 0.05480 0.05641 0.06140 0.06575 Eigenvalues --- 0.07416 0.07504 0.08090 0.08757 0.09327 Eigenvalues --- 0.10344 0.11156 0.12437 0.12790 0.13445 Eigenvalues --- 0.13468 0.13868 0.14198 0.14532 0.14830 Eigenvalues --- 0.15149 0.15472 0.15629 0.15706 0.16079 Eigenvalues --- 0.16490 0.17289 0.17847 0.18565 0.19219 Eigenvalues --- 0.19412 0.19743 0.20467 0.20972 0.21689 Eigenvalues --- 0.21913 0.22081 0.22333 0.22717 0.23072 Eigenvalues --- 0.23152 0.23682 0.24466 0.24800 0.26035 Eigenvalues --- 0.26218 0.26780 0.27025 0.28206 0.28782 Eigenvalues --- 0.29893 0.30679 0.30947 0.32706 0.33259 Eigenvalues --- 0.33358 0.34261 0.34321 0.34387 0.34483 Eigenvalues --- 0.34718 0.34923 0.35328 0.35345 0.35500 Eigenvalues --- 0.35583 0.35681 0.35696 0.36021 0.36069 Eigenvalues --- 0.36245 0.36774 0.37067 0.37762 0.38566 Eigenvalues --- 0.39982 0.40239 0.41637 0.42542 0.43095 Eigenvalues --- 0.43879 0.44301 0.44869 0.45388 0.46236 Eigenvalues --- 0.47292 0.47630 0.48084 0.48878 0.49351 Eigenvalues --- 0.50152 0.50634 0.52566 0.55235 0.58317 Eigenvalues --- 0.59336 0.61178 1.24437 Eigenvalue 1 is 6.79D-08 Eigenvector: D19 D17 D18 D16 D48 1 -0.33380 -0.29543 -0.28651 -0.21414 0.18303 D14 D32 D15 D50 D107 1 -0.17576 -0.17195 -0.16685 0.16680 -0.15808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-1.47243656D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.01165 -0.01712 0.99771 0.78329 -0.75222 Iteration 1 RMS(Cart)= 0.00066233 RMS(Int)= 0.00000014 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 3.27524 0.00000 0.00000 0.00004 0.00004 3.27527 R2 3.24650 0.00000 -0.00001 0.00002 0.00001 3.24651 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 -0.00001 0.00002 0.00002 2.54170 R5 2.65427 -0.00001 -0.00001 -0.00001 -0.00002 2.65425 R6 1.84125 -0.00001 -0.00001 0.00001 0.00001 1.84125 R7 2.55563 0.00000 -0.00001 0.00008 0.00007 2.55569 R8 2.54000 0.00000 0.00000 0.00005 0.00005 2.54005 R9 2.73586 0.00000 -0.00001 0.00004 0.00003 2.73589 R10 2.49457 0.00000 0.00000 -0.00006 -0.00006 2.49451 R11 2.56896 0.00000 0.00000 -0.00004 -0.00004 2.56892 R12 2.49746 0.00000 0.00000 -0.00004 -0.00003 2.49742 R13 2.46230 0.00000 0.00001 -0.00003 -0.00003 2.46227 R14 2.60716 0.00000 0.00001 0.00002 0.00003 2.60719 R15 2.19185 0.00001 0.00001 0.00003 0.00003 2.19188 R16 2.04251 0.00000 0.00000 -0.00003 -0.00004 2.04247 R17 2.04179 0.00000 0.00001 -0.00003 -0.00002 2.04177 R18 2.93581 -0.00001 -0.00003 -0.00007 -0.00011 2.93571 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00005 0.00004 2.06043 R21 2.95516 0.00001 0.00003 0.00007 0.00009 2.95526 R22 2.88414 0.00000 -0.00001 -0.00009 -0.00011 2.88404 R23 2.90171 0.00000 0.00000 -0.00007 -0.00007 2.90164 R24 2.84687 0.00000 -0.00001 -0.00002 -0.00003 2.84684 R25 2.06377 0.00000 -0.00001 0.00002 0.00001 2.06378 R26 2.06366 0.00000 0.00000 -0.00002 -0.00002 2.06364 R27 2.06422 0.00000 0.00000 0.00003 0.00003 2.06425 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58136 0.00000 0.00000 -0.00002 -0.00003 2.58134 R30 2.04050 0.00000 -0.00001 -0.00002 -0.00002 2.04048 R31 2.78671 0.00000 0.00001 0.00009 0.00010 2.78680 R32 2.71253 0.00000 0.00000 0.00002 0.00002 2.71254 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61842 0.00000 -0.00002 0.00004 0.00003 2.61845 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04919 R37 2.64505 0.00000 0.00001 -0.00005 -0.00004 2.64502 R38 2.04819 0.00000 0.00000 -0.00002 -0.00002 2.04818 R39 2.64405 0.00000 -0.00001 -0.00003 -0.00003 2.64401 R40 2.61937 0.00000 0.00001 0.00007 0.00008 2.61945 R41 2.04843 0.00000 0.00000 -0.00003 -0.00003 2.04840 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63383 0.00000 -0.00001 -0.00004 -0.00005 2.63377 R44 2.63596 0.00000 0.00000 0.00004 0.00004 2.63600 R45 2.61783 0.00000 0.00000 -0.00001 0.00000 2.61783 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61714 0.00001 0.00002 0.00001 0.00003 2.61717 R48 2.62746 0.00000 0.00000 0.00004 0.00005 2.62751 R49 2.04687 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61598 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56335 0.00000 0.00001 -0.00001 0.00000 1.56335 A2 1.86044 -0.00001 -0.00001 -0.00014 -0.00015 1.86029 A3 1.91280 0.00000 -0.00001 -0.00003 -0.00003 1.91277 A4 2.11319 0.00000 0.00002 -0.00008 -0.00006 2.11313 A5 2.25532 0.00000 0.00000 0.00009 0.00008 2.25540 A6 1.78843 0.00001 0.00001 0.00003 0.00004 1.78846 A7 1.78574 0.00000 0.00000 0.00009 0.00009 1.78582 A8 1.95760 0.00000 0.00001 0.00002 0.00003 1.95762 A9 2.00887 0.00000 0.00000 -0.00004 -0.00004 2.00883 A10 2.12278 0.00000 0.00001 0.00003 0.00003 2.12281 A11 2.15152 0.00000 -0.00001 0.00001 0.00001 2.15152 A12 1.92892 0.00000 0.00000 -0.00005 -0.00005 1.92887 A13 2.14437 0.00000 0.00001 0.00006 0.00007 2.14443 A14 2.20987 0.00000 -0.00001 -0.00001 -0.00002 2.20985 A15 1.95451 -0.00001 -0.00002 -0.00014 -0.00016 1.95435 A16 1.90042 0.00000 0.00003 0.00015 0.00018 1.90060 A17 1.86045 0.00000 0.00001 -0.00009 -0.00008 1.86038 A18 1.93142 0.00000 0.00001 -0.00005 -0.00004 1.93138 A19 1.91789 0.00000 -0.00003 0.00005 0.00003 1.91792 A20 1.89703 0.00000 0.00000 0.00008 0.00008 1.89711 A21 1.91345 0.00000 -0.00001 -0.00010 -0.00011 1.91335 A22 1.92947 0.00000 -0.00001 0.00010 0.00009 1.92956 A23 1.86972 0.00000 0.00000 0.00007 0.00008 1.86980 A24 1.91495 0.00000 -0.00001 -0.00003 -0.00004 1.91491 A25 1.90811 0.00000 0.00002 0.00004 0.00006 1.90817 A26 1.92757 0.00000 0.00000 -0.00008 -0.00008 1.92749 A27 1.94419 0.00000 0.00001 0.00009 0.00010 1.94429 A28 1.92660 0.00000 0.00001 -0.00010 -0.00009 1.92651 A29 1.88490 0.00000 0.00000 -0.00001 -0.00002 1.88488 A30 1.91482 0.00000 -0.00001 0.00010 0.00009 1.91492 A31 1.90218 0.00000 -0.00001 -0.00011 -0.00012 1.90206 A32 1.88997 0.00000 0.00001 0.00002 0.00002 1.88999 A33 1.92294 0.00000 0.00001 0.00015 0.00016 1.92310 A34 1.92521 0.00000 0.00001 -0.00012 -0.00012 1.92509 A35 1.92879 0.00000 0.00000 0.00008 0.00008 1.92887 A36 1.89863 0.00000 0.00000 -0.00006 -0.00007 1.89856 A37 1.89674 0.00000 0.00000 -0.00002 -0.00002 1.89672 A38 1.89079 0.00000 -0.00001 -0.00003 -0.00004 1.89075 A39 1.98481 0.00000 -0.00001 -0.00001 -0.00002 1.98479 A40 2.14655 0.00000 0.00000 0.00007 0.00006 2.14661 A41 2.15173 0.00000 0.00001 -0.00006 -0.00004 2.15169 A42 1.92594 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00007 0.00007 2.10973 A44 2.24736 0.00000 0.00000 -0.00007 -0.00007 2.24729 A45 1.99296 0.00000 -0.00001 -0.00001 -0.00002 1.99294 A46 2.08177 0.00000 -0.00001 0.00005 0.00004 2.08181 A47 2.20841 0.00000 0.00002 -0.00004 -0.00002 2.20839 A48 2.11334 0.00000 0.00000 0.00001 0.00001 2.11335 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 -0.00001 -0.00002 2.07940 A51 2.10628 0.00000 0.00000 0.00002 0.00002 2.10630 A52 2.10033 0.00000 0.00000 -0.00003 -0.00003 2.10030 A53 2.07643 0.00000 -0.00001 0.00001 0.00000 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 -0.00003 -0.00002 2.09912 A56 2.09610 0.00000 0.00000 0.00003 0.00002 2.09612 A57 2.09184 0.00000 0.00000 0.00006 0.00006 2.09190 A58 2.09278 0.00000 0.00001 -0.00006 -0.00005 2.09272 A59 2.09856 0.00000 -0.00001 0.00000 -0.00001 2.09856 A60 2.08780 0.00000 0.00000 0.00001 0.00002 2.08782 A61 2.09581 0.00000 0.00000 -0.00001 0.00000 2.09581 A62 2.09957 0.00000 -0.00001 -0.00001 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 -0.00002 -0.00002 2.10633 A64 2.08530 0.00000 0.00000 -0.00002 -0.00001 2.08529 A65 2.09152 0.00000 0.00000 0.00003 0.00003 2.09155 A66 2.09929 0.00000 0.00000 0.00004 0.00004 2.09933 A67 2.13974 0.00000 0.00000 -0.00005 -0.00005 2.13969 A68 2.04374 0.00000 0.00000 0.00001 0.00001 2.04376 A69 2.09302 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08889 0.00000 0.00000 0.00007 0.00006 2.08895 A71 2.10127 0.00000 0.00000 -0.00007 -0.00007 2.10120 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 -0.00002 -0.00001 2.07604 A74 2.13831 0.00000 -0.00001 0.00002 0.00002 2.13833 A75 2.06195 0.00000 0.00000 -0.00003 -0.00003 2.06192 A76 2.10267 0.00000 -0.00001 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0.00012 0.00014 0.01530 D29 -3.13622 0.00000 -0.00004 0.00023 0.00019 -3.13603 D30 0.95372 0.00000 0.00006 -0.00049 -0.00043 0.95330 D31 3.07579 0.00000 0.00004 -0.00045 -0.00041 3.07538 D32 -1.09108 0.00000 0.00005 -0.00054 -0.00049 -1.09157 D33 3.07760 0.00000 0.00009 -0.00043 -0.00034 3.07727 D34 -1.08351 0.00000 0.00007 -0.00039 -0.00032 -1.08383 D35 1.03281 0.00000 0.00008 -0.00049 -0.00040 1.03240 D36 -1.11045 0.00000 0.00008 -0.00032 -0.00025 -1.11069 D37 1.01163 0.00000 0.00005 -0.00028 -0.00023 1.01140 D38 3.12794 0.00000 0.00007 -0.00038 -0.00031 3.12763 D39 -1.04273 0.00000 -0.00002 -0.00022 -0.00024 -1.04298 D40 1.08906 0.00000 -0.00002 -0.00009 -0.00012 1.08895 D41 -3.13099 0.00000 -0.00001 -0.00013 -0.00015 -3.13113 D42 3.12802 0.00000 0.00000 -0.00014 -0.00014 3.12787 D43 -1.02337 0.00000 0.00000 -0.00001 -0.00001 -1.02339 D44 1.03976 0.00000 0.00001 -0.00006 -0.00005 1.03972 D45 1.02345 0.00000 -0.00002 -0.00012 -0.00014 1.02330 D46 -3.12794 0.00000 -0.00002 0.00001 -0.00002 -3.12796 D47 -1.06480 0.00000 -0.00001 -0.00004 -0.00005 -1.06485 D48 -0.02856 0.00000 -0.00001 0.00043 0.00042 -0.02815 D49 -3.13839 0.00000 0.00000 0.00033 0.00033 -3.13806 D50 2.04363 0.00000 -0.00001 0.00037 0.00037 2.04400 D51 -1.06619 0.00000 0.00000 0.00028 0.00028 -1.06591 D52 -2.13090 0.00000 0.00000 0.00031 0.00031 -2.13059 D53 1.04246 0.00000 0.00001 0.00022 0.00022 1.04268 D54 1.00720 0.00000 0.00002 0.00003 0.00005 1.00725 D55 3.10361 0.00000 0.00003 -0.00003 0.00000 3.10360 D56 -1.08916 0.00000 0.00002 -0.00010 -0.00008 -1.08924 D57 -1.13138 0.00000 0.00001 0.00002 0.00003 -1.13135 D58 0.96502 0.00000 0.00002 -0.00004 -0.00002 0.96500 D59 3.05544 0.00000 0.00001 -0.00011 -0.00010 3.05534 D60 3.08518 0.00000 0.00001 0.00000 0.00001 3.08519 D61 -1.10160 0.00000 0.00002 -0.00006 -0.00004 -1.10164 D62 0.98881 0.00000 0.00001 -0.00013 -0.00011 0.98870 D63 2.36969 0.00000 0.00002 -0.00037 -0.00035 2.36934 D64 -0.78761 0.00000 0.00005 -0.00024 -0.00019 -0.78780 D65 -1.76450 0.00000 0.00002 -0.00025 -0.00022 -1.76473 D66 1.36138 0.00000 0.00006 -0.00012 -0.00006 1.36132 D67 0.30967 0.00000 0.00001 -0.00031 -0.00029 0.30937 D68 -2.84764 0.00000 0.00005 -0.00018 -0.00013 -2.84777 D69 -0.01464 0.00000 -0.00002 -0.00017 -0.00019 -0.01483 D70 3.13758 0.00000 0.00003 -0.00028 -0.00025 3.13733 D71 3.10450 0.00000 0.00000 0.00006 0.00007 3.10457 D72 -0.02646 0.00000 0.00006 -0.00005 0.00001 -0.02645 D73 2.83182 0.00000 0.00009 -0.00012 -0.00003 2.83179 D74 -0.30748 0.00000 0.00003 -0.00012 -0.00009 -0.30757 D75 -0.32089 0.00000 0.00003 0.00000 0.00003 -0.32086 D76 2.82300 0.00000 -0.00003 0.00000 -0.00003 2.82297 D77 3.13270 0.00000 -0.00003 0.00016 0.00013 3.13283 D78 -0.02733 0.00000 -0.00006 0.00007 0.00001 -0.02732 D79 -0.01118 0.00000 0.00002 0.00016 0.00019 -0.01099 D80 3.11198 0.00000 0.00000 0.00007 0.00007 3.11205 D81 -3.13638 0.00000 0.00007 -0.00014 -0.00008 -3.13645 D82 -0.00131 0.00000 0.00001 -0.00012 -0.00011 -0.00143 D83 0.00747 0.00000 0.00001 -0.00014 -0.00013 0.00734 D84 -3.14065 0.00000 -0.00005 -0.00012 -0.00017 -3.14082 D85 0.00732 0.00000 -0.00003 -0.00004 -0.00008 0.00724 D86 3.13925 0.00000 -0.00001 -0.00009 -0.00011 3.13914 D87 -3.11609 0.00000 -0.00001 0.00005 0.00004 -3.11605 D88 0.01585 0.00000 0.00001 0.00000 0.00001 0.01585 D89 3.13791 0.00000 0.00000 -0.00023 -0.00023 3.13767 D90 0.00033 0.00000 0.00001 -0.00010 -0.00009 0.00024 D91 0.00596 0.00000 -0.00002 -0.00018 -0.00020 0.00575 D92 -3.13162 0.00000 -0.00001 -0.00005 -0.00006 -3.13168 D93 -3.14155 0.00000 0.00004 0.00025 0.00029 -3.14126 D94 0.00327 0.00000 0.00003 0.00035 0.00038 0.00365 D95 -0.00398 0.00000 0.00003 0.00012 0.00015 -0.00384 D96 3.14084 0.00000 0.00002 0.00022 0.00024 3.14108 D97 0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00001 D98 -3.13502 0.00000 0.00002 -0.00002 0.00000 -3.13501 D99 3.13838 0.00000 -0.00003 -0.00010 -0.00012 3.13825 D100 0.00334 0.00000 0.00003 -0.00012 -0.00009 0.00325 D101 -3.10974 0.00000 0.00002 0.00006 0.00008 -3.10966 D102 0.02732 0.00000 0.00000 0.00004 0.00003 0.02735 D103 0.00179 0.00000 0.00001 0.00015 0.00016 0.00195 D104 3.13885 0.00000 -0.00001 0.00012 0.00012 3.13896 D105 -0.02200 0.00000 -0.00004 -0.00029 -0.00033 -0.02233 D106 3.10883 0.00000 -0.00001 -0.00018 -0.00019 3.10864 D107 -3.13278 0.00000 -0.00004 -0.00038 -0.00041 -3.13319 D108 -0.00195 0.00000 0.00000 -0.00027 -0.00027 -0.00222 D109 3.13909 0.00000 0.00004 -0.00009 -0.00006 3.13903 D110 -0.00045 0.00000 -0.00002 0.00005 0.00003 -0.00043 D111 0.00206 0.00000 0.00006 -0.00007 -0.00001 0.00205 D112 -3.13749 0.00000 0.00000 0.00007 0.00007 -3.13741 D113 -3.14037 0.00000 -0.00004 0.00001 -0.00003 -3.14040 D114 0.00072 0.00000 -0.00004 0.00003 -0.00001 0.00071 D115 -0.00083 0.00000 0.00001 -0.00013 -0.00012 -0.00095 D116 3.14025 0.00000 0.00002 -0.00011 -0.00010 3.14016 D117 0.00070 0.00000 0.00000 0.00002 0.00001 0.00072 D118 3.14115 0.00000 0.00002 0.00003 0.00005 3.14120 D119 -3.14038 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00007 0.00000 0.00001 0.00001 0.00003 0.00009 D121 3.13172 0.00000 0.00003 0.00029 0.00032 3.13205 D122 0.00071 0.00000 -0.00001 0.00019 0.00019 0.00089 D123 -0.00874 0.00000 0.00001 0.00028 0.00029 -0.00845 D124 -3.13976 0.00000 -0.00002 0.00017 0.00015 -3.13961 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003998 0.000006 NO RMS Displacement 0.000662 0.000004 NO Predicted change in Energy=-3.590530D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992889 7.928403 6.677884 2 9 0 -2.006350 10.812775 2.835744 3 9 0 2.412496 9.467945 0.000530 4 8 0 1.072880 8.393591 4.472391 5 7 0 1.116919 11.170147 5.084411 6 7 0 2.152090 10.906984 5.913985 7 7 0 2.698742 12.551639 4.461716 8 7 0 -0.511676 7.357948 6.486048 9 7 0 3.790960 4.282271 11.977585 10 6 0 3.071444 11.760004 5.502109 11 6 0 1.463003 12.145979 4.227275 12 6 0 -0.105161 10.396321 5.145681 13 6 0 -0.064550 9.169169 4.193925 14 6 0 -1.365459 8.319800 4.372399 15 6 0 -1.374468 7.104800 3.433572 16 6 0 -1.499725 7.859562 5.800557 17 6 0 -2.209171 7.235827 8.040811 18 6 0 -0.891001 7.006900 7.765246 19 6 0 2.998578 4.744329 11.267663 20 6 0 0.109709 6.428556 8.681148 21 6 0 -0.108043 6.398275 10.064049 22 6 0 0.833358 5.843495 10.916065 23 6 0 2.017840 5.315861 10.389073 24 6 0 2.251234 5.348126 9.009901 25 6 0 1.300363 5.901765 8.166842 26 6 0 0.062789 9.652293 2.751858 27 6 0 1.188135 9.324714 1.997682 28 6 0 1.313673 9.798775 0.702093 29 6 0 0.353856 10.599841 0.106176 30 6 0 -0.774594 10.932693 0.847172 31 6 0 -0.898615 10.457949 2.141616 32 1 0 4.042797 11.817397 5.972615 33 1 0 0.793012 12.525518 3.469348 34 1 0 0.903218 7.945715 5.320905 35 1 0 -2.219897 8.957603 4.136108 36 1 0 -2.757491 7.022419 8.946191 37 1 0 -1.011063 6.825537 10.485823 38 1 0 0.658968 5.825627 11.985642 39 1 0 3.169644 4.939205 8.604578 40 1 0 1.474833 5.923025 7.097619 41 1 0 1.961099 8.704192 2.430589 42 1 0 0.486519 10.953318 -0.909060 43 1 0 -1.557541 11.556332 0.432704 44 1 0 -0.946613 11.045181 4.901093 45 1 0 -0.210373 10.061718 6.178054 46 1 0 -0.495673 6.482289 3.614483 47 1 0 -2.271379 6.503902 3.600029 48 1 0 -1.365789 7.427291 2.390030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904580 0.000000 3 F 8.727854 5.419706 0.000000 4 O 4.648772 4.244140 4.790236 0.000000 5 N 5.471616 3.865104 5.515601 2.843549 0.000000 6 N 5.993856 5.174656 6.091600 3.091930 1.352415 7 N 7.660312 5.273075 5.430772 4.464628 2.190533 8 N 2.553162 5.243529 7.420567 2.763727 4.376045 9 N 9.348888 12.642371 13.124071 8.978799 10.104908 10 C 7.269096 5.812981 5.996259 4.048125 2.083884 11 C 6.606694 3.968652 5.093012 3.780568 1.344137 12 C 4.096003 3.020556 5.802850 2.419097 1.447771 13 C 4.035434 2.883866 4.879507 1.404568 2.488523 14 C 2.849032 2.997828 5.891045 2.441503 3.846250 15 C 3.717952 3.808641 5.631281 2.954596 5.045723 16 C 1.733200 4.215241 7.178627 2.944063 4.280148 17 C 1.717978 6.318894 9.538778 4.984566 5.939869 18 C 2.539579 6.326823 8.789805 4.077086 5.343337 19 C 8.191586 11.531375 12.231285 7.949915 9.113967 20 C 3.986066 7.607090 9.481236 4.743700 6.036031 21 C 4.704226 8.679849 10.818984 6.053305 7.004862 22 C 6.078585 9.901983 11.609445 6.934067 7.903279 23 C 6.760599 10.171673 11.194525 6.735910 7.951337 24 C 6.292612 9.279527 9.907961 5.590382 7.112810 25 C 4.975568 7.966993 8.980153 4.462052 6.106626 26 C 5.265230 2.373835 3.622832 2.358994 2.975882 27 C 6.429225 3.622348 2.346954 2.646594 3.597024 28 C 7.599661 4.074705 1.345010 4.030840 4.596094 29 C 7.843764 3.614755 2.351669 4.944530 5.068564 30 C 6.924146 2.342226 3.608300 4.796084 4.646332 31 C 5.600207 1.354545 4.065441 3.685224 3.637257 32 H 8.069855 6.887772 6.621450 4.774257 3.125476 33 H 6.764704 3.342361 4.899406 4.261132 2.133161 34 H 4.125693 4.781385 5.735983 0.974348 3.240147 35 H 2.849104 2.275568 6.230772 3.357615 4.114483 36 H 2.453861 7.229701 10.617637 6.047044 6.864987 37 H 4.432195 8.684029 11.342154 6.554614 7.251151 38 H 6.777169 10.756216 12.648488 7.950766 8.740743 39 H 7.115073 9.724668 9.752559 5.779633 7.445125 40 H 4.915105 7.361513 7.988389 3.627269 5.631465 41 H 6.571404 4.511200 2.586942 2.248191 3.719723 42 H 8.877956 4.500856 2.596742 5.987991 6.030432 43 H 7.363720 2.555173 4.506587 5.765512 5.379615 44 H 4.130199 2.332964 6.147097 3.360516 2.075424 45 H 3.541647 3.867901 6.737493 2.708998 2.046063 46 H 4.208534 4.652063 5.516544 2.617144 5.170798 47 H 3.467415 4.384148 6.609132 3.939036 5.954644 48 H 4.613487 3.474260 4.914205 3.349190 5.237604 6 7 8 9 10 6 N 0.000000 7 N 2.261151 0.000000 8 N 4.474211 6.432661 0.000000 9 N 9.129072 11.227808 7.624267 0.000000 10 C 1.320037 1.359416 5.760641 9.917962 0.000000 11 C 2.203393 1.321580 5.650368 11.283820 2.088364 12 C 2.438494 3.602093 3.345676 9.961741 3.475269 13 C 3.300318 4.375911 2.955380 9.966549 4.272965 14 C 4.630676 5.868063 2.474190 10.036391 5.726898 15 C 5.748536 6.878675 3.182154 10.375379 6.761354 16 C 4.757668 6.437019 1.302979 8.885045 6.016486 17 C 6.084520 8.071889 2.305144 7.760364 7.402572 18 C 5.281878 7.385371 1.379664 6.862081 6.588988 19 C 8.207115 10.361704 6.482032 1.159894 9.081113 20 C 5.646665 7.873934 2.463403 5.387452 6.877681 21 C 6.531439 8.782259 3.726390 4.831284 7.724543 22 C 7.238700 9.494076 4.871113 3.508796 8.326165 23 C 7.162757 9.378362 5.079584 2.595310 8.155947 24 C 6.363602 8.530935 4.247693 3.509124 7.354558 25 C 5.554550 7.739783 2.868628 4.831935 6.675065 26 C 3.992302 4.275286 4.420204 11.307097 4.588936 27 C 4.332460 4.332024 5.186805 11.480392 4.664601 28 C 5.393967 4.861217 6.537864 12.794744 5.475065 29 C 6.087580 5.317775 7.208452 13.880048 6.152021 30 C 5.851388 5.267825 6.681680 13.746218 6.094662 31 C 4.872289 4.765225 5.351057 12.525070 5.361868 32 H 2.099300 2.151374 6.394804 9.638527 1.080831 33 H 3.231562 2.148786 6.124253 12.220021 3.147917 34 H 3.268109 5.017633 1.924825 8.128423 4.391223 35 H 5.106389 6.100502 3.316494 10.930594 6.141475 36 H 6.956156 8.969575 3.347920 7.718806 8.263347 37 H 6.896771 9.101690 4.065839 5.634978 8.115000 38 H 8.056961 10.296085 5.827860 3.491616 9.114442 39 H 6.624884 8.679527 4.887801 3.492102 7.493881 40 H 5.167157 7.237711 2.525716 5.645404 6.258206 41 H 4.125872 4.412759 4.936976 10.679274 4.472705 42 H 7.023547 6.024433 8.283157 14.882466 6.959574 43 H 6.650373 5.944705 7.440648 14.656150 6.867887 44 H 3.262976 3.968763 4.036947 10.874662 4.125164 45 H 2.522982 4.196245 2.737885 9.113025 3.756514 46 H 5.645909 6.910796 3.002152 9.651775 6.643925 47 H 6.656470 7.875260 3.486409 10.576910 7.732417 48 H 6.074701 6.860848 4.184696 11.331568 6.938766 11 12 13 14 15 11 C 0.000000 12 C 2.522679 0.000000 13 C 3.346032 1.553510 0.000000 14 C 4.760347 2.549168 1.563856 0.000000 15 C 5.839066 3.921297 2.560399 1.535481 0.000000 16 C 5.443009 2.967966 2.521124 1.506481 2.487564 17 C 7.220631 4.774658 4.809963 3.917154 4.684074 18 C 6.668487 4.355209 4.255910 3.668819 4.359671 19 C 10.330028 8.891394 8.888180 8.909180 9.277303 20 C 7.372741 5.318727 5.260845 4.931353 5.495193 21 C 8.340996 6.338354 6.491387 6.137445 6.787211 22 C 9.211822 7.409884 7.553378 7.333925 7.902727 23 C 9.215536 7.603379 7.587106 7.527996 7.942736 24 C 8.348990 6.780050 6.569388 6.589214 6.879467 25 C 7.384907 5.594993 5.321935 5.229847 5.568291 26 C 3.218062 2.512405 1.526166 2.538027 3.003358 27 C 3.606407 3.568032 2.533159 3.629045 3.681946 28 C 4.237755 4.702726 3.806414 4.778730 4.684504 29 C 4.539186 5.064458 4.351043 5.133740 5.125815 30 C 4.231312 4.383266 3.849018 4.427591 4.658549 31 C 3.574445 3.107696 2.562926 3.125062 3.624802 32 H 3.132015 4.461932 5.200687 6.636498 7.615909 33 H 1.080458 2.854871 3.539139 4.812750 5.838102 34 H 4.376254 2.655749 1.924448 2.487267 3.075227 35 H 4.872146 2.749774 2.166478 1.092104 2.154341 36 H 8.144422 5.732534 5.868944 4.953840 5.684057 37 H 8.578900 6.487548 6.780596 6.303362 7.067128 38 H 10.039202 8.261973 8.509618 8.263212 8.883076 39 H 8.602964 7.243510 6.914222 7.064483 7.216513 40 H 6.853041 5.129993 4.619371 4.608537 4.789609 41 H 3.914343 3.808472 2.725584 3.870964 3.832758 42 H 5.362639 6.109028 5.433904 6.185389 6.093669 43 H 4.885708 5.066280 4.698336 5.102278 5.371672 44 H 2.733502 1.090359 2.190329 2.807606 4.226497 45 H 3.309059 1.090331 2.180522 2.762045 4.198888 46 H 6.024061 4.220986 2.782256 2.169657 1.092031 47 H 6.795004 4.715132 3.510905 2.171343 1.092353 48 H 5.800306 4.242398 2.825137 2.174019 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431275 0.000000 18 C 2.226562 1.365985 0.000000 19 C 7.734898 6.613681 5.702190 0.000000 20 C 3.596645 2.537503 1.474713 4.227558 0.000000 21 C 4.716937 3.034753 2.503586 3.719585 1.400267 22 C 5.972957 4.411650 3.775524 2.453561 2.420913 23 C 6.316498 5.202712 4.266782 1.435416 2.792143 24 C 5.538672 4.939409 3.764882 2.453687 2.421061 25 C 4.156052 3.756652 2.486902 3.720038 1.399885 26 C 3.866511 6.242927 5.748207 10.257968 6.749160 27 C 4.881918 7.240479 6.554378 10.497151 7.363385 28 C 6.137597 8.534396 7.908431 11.832903 8.744896 29 C 6.585657 8.991337 8.551039 12.878679 9.538835 30 C 5.874179 8.214212 7.955197 12.693279 9.079671 31 C 4.527781 6.848367 6.598107 11.450690 7.747141 32 H 6.812754 8.022177 7.120167 8.896978 7.200342 33 H 5.697572 7.608693 7.193455 11.234997 8.050013 34 H 2.451861 4.193899 3.174177 7.071304 3.771294 35 H 2.120079 4.267474 4.329186 9.789956 5.699169 36 H 3.489669 1.079773 2.208768 6.611449 2.940027 37 H 4.822832 2.753522 2.729257 4.584749 2.161152 38 H 6.859454 5.077063 4.648607 2.675532 3.403658 39 H 6.180131 5.875708 4.633430 2.675680 3.404002 40 H 3.778960 4.023051 2.686574 4.593516 2.150973 41 H 4.903813 7.142957 6.282821 9.739135 6.904755 42 H 7.650847 10.059159 9.628882 13.897286 10.610727 43 H 6.517922 8.773522 8.654929 13.585211 9.854473 44 H 3.356060 5.095396 4.951180 9.787670 6.059526 45 H 2.579617 3.930740 3.509181 8.029702 4.423550 46 H 2.771989 4.805858 4.202420 8.590777 5.102986 47 H 2.697330 4.501126 4.416728 9.468957 5.611865 48 H 3.440421 5.716580 5.412495 10.249798 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385622 0.000000 23 C 2.407620 1.399683 0.000000 24 C 2.789305 2.426772 1.399152 0.000000 25 C 2.414440 2.789214 2.407564 1.386153 0.000000 26 C 8.005371 9.041847 8.997439 7.904319 6.702246 27 C 8.678156 9.580308 9.336742 8.131092 7.056041 28 C 10.061356 10.963583 10.697193 9.471376 8.420768 29 C 10.817844 11.819748 11.680208 10.509847 9.377747 30 C 10.293496 11.395967 11.419035 10.342784 9.121034 31 C 8.937052 10.063989 10.147281 9.121687 7.867507 32 H 7.958403 8.392002 8.116373 7.367922 6.879700 33 H 9.046828 10.005231 10.067867 9.183632 8.136213 34 H 5.090641 5.977459 5.817631 4.708854 3.526303 35 H 6.793421 8.061505 8.385718 7.534799 6.162564 36 H 2.942574 4.261979 5.272384 5.281538 4.281289 37 H 1.084386 2.133402 3.385666 3.873457 3.402017 38 H 2.146800 1.083848 2.157643 3.408570 3.873037 39 H 3.873263 3.408657 2.157068 1.083965 2.147637 40 H 3.395741 3.872769 3.390748 2.142459 1.083572 41 H 8.238222 9.025446 8.649940 7.391529 6.418315 42 H 11.895841 12.886588 12.719027 11.529015 10.418854 43 H 11.021317 12.175951 12.282350 11.252418 9.997932 44 H 6.996646 8.148971 8.469416 7.717834 6.493747 45 H 5.341558 6.428960 6.724639 6.024684 4.852093 46 H 6.461750 7.448991 7.319382 6.159737 4.928156 47 H 6.817238 7.974955 8.117878 7.145387 5.828867 48 H 7.844193 8.946392 8.938220 7.824863 6.542718 26 27 28 29 30 26 C 0.000000 27 C 1.393733 0.000000 28 C 2.405764 1.385296 0.000000 29 C 2.825279 2.428944 1.384946 0.000000 30 C 2.443044 2.785960 2.380689 1.390419 0.000000 31 C 1.394910 2.378962 2.720469 2.394125 1.384323 32 H 5.558904 5.492054 6.269079 7.036038 7.089438 33 H 3.050154 3.545006 3.919683 3.900259 3.445329 34 H 3.196675 3.609242 4.993569 5.877039 5.634837 35 H 2.758514 4.040089 4.998615 5.055839 4.099632 36 H 7.296573 8.315666 9.604565 10.031166 9.209573 37 H 8.304091 9.117614 10.486463 11.128587 10.479897 38 H 10.013070 10.596365 11.980526 12.806558 12.337047 39 H 8.131425 8.173747 9.460936 10.592181 10.566753 40 H 5.898046 6.137022 7.479984 8.485840 8.320144 41 H 2.146087 1.081633 2.145919 3.402883 3.867486 42 H 3.908264 3.404962 2.147782 1.083166 2.162217 43 H 3.410178 3.868852 3.377196 2.162160 1.083382 44 H 2.752860 3.993363 4.928896 4.988063 4.059128 45 H 3.461368 4.469284 5.690167 6.121735 5.430953 46 H 3.332406 3.678130 4.770203 5.475780 5.248039 47 H 4.010000 4.742650 5.666288 5.989623 5.425199 48 H 2.668780 3.205726 3.956334 4.270625 3.875276 31 32 33 34 35 31 C 0.000000 32 H 6.398609 0.000000 33 H 2.983172 4.162797 0.000000 34 H 4.434614 5.027087 4.941154 0.000000 35 H 2.823973 7.125484 4.717225 3.490202 0.000000 36 H 7.846051 8.836169 8.537329 5.234115 5.212566 37 H 9.101255 8.416009 9.218210 5.621000 6.806311 38 H 10.990419 9.138276 10.836686 6.998081 8.928176 39 H 9.422162 7.416141 9.464201 4.995828 8.072292 40 H 7.124658 6.527150 7.564532 2.752223 5.624077 41 H 3.367065 5.154751 4.128678 3.169909 4.522581 42 H 3.386829 7.794305 4.662211 6.930496 6.063108 43 H 2.135653 7.881787 3.960509 6.556402 4.572452 44 H 2.821676 5.161268 2.695846 3.633841 2.562116 45 H 4.113819 4.605873 3.796601 2.540129 3.070310 46 H 4.258823 7.390661 6.180809 2.647714 3.061409 47 H 4.432374 8.586688 6.757768 3.888226 2.512107 48 H 3.076499 7.833310 5.640680 3.742618 2.473893 36 37 38 39 40 36 H 0.000000 37 H 2.336502 0.000000 38 H 4.726814 2.457291 0.000000 39 H 6.291852 4.957382 4.303583 0.000000 40 H 4.747467 4.298154 4.956600 2.472086 0.000000 41 H 8.218668 8.789191 10.063831 7.331701 5.454586 42 H 11.095113 12.211662 13.877906 11.570566 9.507235 43 H 9.719862 11.124040 13.085269 11.528754 9.238536 44 H 5.985375 6.999911 8.944969 8.242712 6.076562 45 H 4.836087 5.447095 7.240738 6.599444 4.562269 46 H 5.816757 6.899185 8.475889 6.380964 4.040780 47 H 5.393200 7.007567 8.908731 7.556356 5.157970 48 H 6.714462 8.125873 9.936837 8.085872 5.700294 41 42 43 44 45 41 H 0.000000 42 H 4.287914 0.000000 43 H 4.950463 2.518360 0.000000 44 H 4.476428 5.984996 4.538834 0.000000 45 H 4.538905 7.176893 6.087511 1.771970 0.000000 46 H 3.517696 6.435623 6.082533 4.762215 4.411984 47 H 4.911489 6.909065 6.005711 4.906219 4.853041 48 H 3.563748 5.171837 4.573497 4.423830 4.756503 46 47 48 46 H 0.000000 47 H 1.775896 0.000000 48 H 1.774660 1.771112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318806 0.0729785 0.0655545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5136437312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4711859723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000329 -0.000062 0.000168 Rot= 1.000000 0.000003 -0.000002 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.70D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3587 1033. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775720 A.U. after 7 cycles NFock= 7 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 0.000001515 -0.000010133 -0.000003843 2 9 0.000007729 0.000012529 0.000003995 3 9 -0.000011402 -0.000002431 0.000004793 4 8 -0.000017247 -0.000014424 -0.000007290 5 7 0.000018798 0.000000211 0.000002807 6 7 -0.000048694 -0.000010548 0.000003025 7 7 0.000028711 0.000035703 -0.000026185 8 7 0.000020187 -0.000006805 0.000028637 9 7 -0.000024401 0.000014740 -0.000024130 10 6 -0.000006331 -0.000000755 -0.000014627 11 6 0.000000173 -0.000027700 0.000036816 12 6 0.000012938 0.000016211 0.000007008 13 6 -0.000020129 -0.000017341 0.000008782 14 6 0.000008806 0.000022572 0.000005429 15 6 -0.000021993 -0.000025574 0.000002610 16 6 -0.000018563 -0.000004456 -0.000002487 17 6 0.000003737 0.000017221 0.000000679 18 6 0.000014882 -0.000012054 0.000010495 19 6 0.000014057 -0.000026799 0.000020927 20 6 -0.000011128 -0.000001676 -0.000022654 21 6 0.000008817 0.000000276 0.000007245 22 6 -0.000027725 0.000017119 -0.000007666 23 6 0.000022185 -0.000004201 -0.000001373 24 6 -0.000032353 0.000007973 -0.000034799 25 6 0.000018098 -0.000012016 0.000016858 26 6 -0.000023350 0.000010170 -0.000010917 27 6 0.000016992 0.000000760 -0.000012131 28 6 0.000005881 0.000015672 -0.000019075 29 6 -0.000008238 -0.000002759 0.000021298 30 6 0.000011951 -0.000004758 -0.000011206 31 6 0.000008116 -0.000006751 -0.000013793 32 1 0.000014324 -0.000001492 0.000005037 33 1 -0.000008723 0.000004429 -0.000002819 34 1 0.000012471 -0.000012613 -0.000005776 35 1 0.000006663 0.000003072 0.000008735 36 1 -0.000010049 0.000001718 0.000003414 37 1 0.000000496 -0.000000383 0.000004907 38 1 0.000000906 -0.000001320 0.000006775 39 1 0.000011864 0.000001336 -0.000006558 40 1 0.000003009 -0.000001414 0.000001614 41 1 -0.000002018 0.000000161 0.000007714 42 1 -0.000000236 -0.000001740 0.000004432 43 1 -0.000004768 -0.000001167 0.000004605 44 1 0.000012969 0.000007348 0.000013347 45 1 -0.000002765 0.000007033 -0.000017356 46 1 0.000009735 0.000003873 0.000008569 47 1 0.000004943 0.000001944 -0.000005964 48 1 -0.000000839 0.000009240 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048694 RMS 0.000013985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037288 RMS 0.000009842 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 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= 6.67D-08 DEPred=-3.59D-09 R=-1.86D+01 Trust test=-1.86D+01 RLast= 2.65D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00094 0.00193 0.00234 0.00345 Eigenvalues --- 0.00564 0.00710 0.00837 0.00952 0.01024 Eigenvalues --- 0.01346 0.01488 0.01533 0.01763 0.01842 Eigenvalues --- 0.01885 0.01943 0.01992 0.02038 0.02062 Eigenvalues --- 0.02119 0.02141 0.02160 0.02214 0.02238 Eigenvalues --- 0.02265 0.02301 0.02406 0.02466 0.02726 Eigenvalues --- 0.03048 0.03455 0.03588 0.03956 0.04292 Eigenvalues --- 0.04396 0.04659 0.04945 0.05101 0.05237 Eigenvalues --- 0.05315 0.05446 0.05953 0.06140 0.06608 Eigenvalues --- 0.07459 0.07522 0.08097 0.08789 0.10342 Eigenvalues --- 0.10756 0.11751 0.12492 0.13164 0.13430 Eigenvalues --- 0.13562 0.14195 0.14486 0.14690 0.14896 Eigenvalues --- 0.15287 0.15565 0.15679 0.15911 0.16086 Eigenvalues --- 0.16878 0.17595 0.18350 0.19185 0.19304 Eigenvalues --- 0.19479 0.19884 0.20509 0.20917 0.21822 Eigenvalues --- 0.21976 0.22370 0.22511 0.22715 0.23114 Eigenvalues --- 0.23435 0.23850 0.24492 0.24837 0.26119 Eigenvalues --- 0.26592 0.26835 0.27477 0.28670 0.29598 Eigenvalues --- 0.29887 0.30864 0.30991 0.32492 0.33300 Eigenvalues --- 0.33767 0.34044 0.34340 0.34390 0.34629 Eigenvalues --- 0.34672 0.34936 0.35324 0.35355 0.35515 Eigenvalues --- 0.35607 0.35688 0.35719 0.36055 0.36096 Eigenvalues --- 0.36578 0.36871 0.37206 0.38040 0.38592 Eigenvalues --- 0.40302 0.40453 0.41941 0.42581 0.42999 Eigenvalues --- 0.43947 0.44381 0.44844 0.45250 0.46508 Eigenvalues --- 0.47319 0.47579 0.48131 0.48903 0.49449 Eigenvalues --- 0.50206 0.50705 0.52576 0.55265 0.58794 Eigenvalues --- 0.59472 0.61097 1.25273 Eigenvalue 1 is 3.10D-06 Eigenvector: D36 D33 D37 D34 D38 1 -0.23957 -0.23950 -0.22785 -0.22778 -0.21820 D35 D30 D31 D65 D32 1 -0.21813 -0.20602 -0.19430 -0.19008 -0.18465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-4.61625868D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01103 0.07018 0.06074 0.89727 -0.03921 Iteration 1 RMS(Cart)= 0.00050009 RMS(Int)= 0.00000009 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 3.27527 -0.00001 -0.00004 0.00000 -0.00004 3.27523 R2 3.24651 -0.00001 -0.00002 0.00000 -0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54170 -0.00001 -0.00002 0.00000 -0.00003 2.54167 R5 2.65425 0.00001 0.00002 0.00001 0.00002 2.65427 R6 1.84125 0.00000 -0.00001 -0.00001 -0.00002 1.84123 R7 2.55569 -0.00004 -0.00007 -0.00001 -0.00008 2.55561 R8 2.54005 -0.00001 -0.00005 -0.00001 -0.00006 2.53999 R9 2.73589 -0.00001 -0.00003 -0.00001 -0.00005 2.73584 R10 2.49451 0.00003 0.00006 0.00000 0.00006 2.49457 R11 2.56892 0.00001 0.00004 0.00001 0.00005 2.56897 R12 2.49742 0.00002 0.00004 0.00001 0.00005 2.49747 R13 2.46227 0.00002 0.00003 0.00000 0.00003 2.46230 R14 2.60719 -0.00001 -0.00002 0.00000 -0.00002 2.60716 R15 2.19188 -0.00004 -0.00003 0.00000 -0.00003 2.19186 R16 2.04247 0.00001 0.00004 0.00001 0.00004 2.04252 R17 2.04177 0.00001 0.00003 0.00001 0.00004 2.04181 R18 2.93571 0.00003 0.00008 0.00000 0.00008 2.93579 R19 2.06048 -0.00001 -0.00001 -0.00001 -0.00002 2.06046 R20 2.06043 -0.00002 -0.00005 0.00000 -0.00004 2.06038 R21 2.95526 0.00000 -0.00007 0.00002 -0.00005 2.95521 R22 2.88404 0.00003 0.00009 0.00001 0.00010 2.88414 R23 2.90164 0.00001 0.00007 0.00000 0.00007 2.90171 R24 2.84684 0.00001 0.00002 -0.00001 0.00001 2.84685 R25 2.06378 -0.00001 -0.00002 0.00000 -0.00001 2.06376 R26 2.06364 0.00001 0.00002 0.00001 0.00003 2.06367 R27 2.06425 -0.00001 -0.00003 0.00000 -0.00003 2.06422 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58134 0.00001 0.00002 0.00001 0.00003 2.58137 R30 2.04048 0.00001 0.00002 0.00000 0.00002 2.04050 R31 2.78680 -0.00003 -0.00009 0.00000 -0.00008 2.78672 R32 2.71254 0.00000 -0.00002 0.00000 -0.00002 2.71252 R33 2.64612 0.00000 0.00001 -0.00003 -0.00002 2.64610 R34 2.64540 0.00000 0.00001 0.00000 0.00000 2.64540 R35 2.61845 -0.00002 -0.00004 0.00000 -0.00004 2.61841 R36 2.04919 0.00000 0.00001 0.00000 0.00000 2.04919 R37 2.64502 0.00002 0.00005 -0.00001 0.00003 2.64505 R38 2.04818 0.00001 0.00002 0.00000 0.00002 2.04819 R39 2.64401 0.00001 0.00003 0.00000 0.00003 2.64404 R40 2.61945 -0.00004 -0.00007 -0.00001 -0.00009 2.61936 R41 2.04840 0.00001 0.00003 0.00000 0.00003 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63377 0.00002 0.00005 0.00000 0.00005 2.63383 R44 2.63600 -0.00001 -0.00004 0.00000 -0.00004 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61717 -0.00001 -0.00002 0.00000 -0.00001 2.61716 R48 2.62751 -0.00002 -0.00005 -0.00001 -0.00005 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04687 R50 2.61599 -0.00001 -0.00001 0.00001 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00001 0.00000 0.00001 1.56336 A2 1.86029 0.00003 0.00013 -0.00001 0.00012 1.86040 A3 1.91277 0.00001 0.00003 -0.00001 0.00002 1.91279 A4 2.11313 0.00000 0.00008 -0.00001 0.00007 2.11320 A5 2.25540 -0.00001 -0.00008 0.00002 -0.00007 2.25533 A6 1.78846 -0.00001 -0.00002 0.00001 -0.00002 1.78844 A7 1.78582 -0.00003 -0.00009 -0.00002 -0.00010 1.78572 A8 1.95762 -0.00001 -0.00002 0.00001 -0.00001 1.95761 A9 2.00883 0.00001 0.00003 0.00000 0.00003 2.00886 A10 2.12281 0.00000 -0.00002 0.00001 -0.00001 2.12280 A11 2.15152 0.00000 -0.00001 -0.00001 -0.00002 2.15150 A12 1.92887 0.00002 0.00005 0.00002 0.00007 1.92894 A13 2.14443 -0.00001 -0.00006 -0.00002 -0.00008 2.14436 A14 2.20985 -0.00001 0.00000 0.00000 0.00001 2.20986 A15 1.95435 0.00003 0.00014 -0.00001 0.00013 1.95447 A16 1.90060 -0.00002 -0.00015 0.00001 -0.00014 1.90045 A17 1.86038 0.00000 0.00008 0.00001 0.00010 1.86047 A18 1.93138 0.00001 0.00004 0.00000 0.00003 1.93141 A19 1.91792 -0.00001 -0.00004 0.00002 -0.00002 1.91789 A20 1.89711 0.00000 -0.00008 -0.00001 -0.00009 1.89701 A21 1.91335 0.00002 0.00010 -0.00001 0.00009 1.91344 A22 1.92956 -0.00001 -0.00010 0.00002 -0.00008 1.92948 A23 1.86980 -0.00001 -0.00008 0.00000 -0.00008 1.86972 A24 1.91491 0.00000 0.00003 0.00000 0.00003 1.91494 A25 1.90817 0.00000 -0.00004 0.00000 -0.00005 1.90812 A26 1.92749 0.00001 0.00008 0.00000 0.00008 1.92757 A27 1.94429 -0.00002 -0.00009 0.00000 -0.00010 1.94419 A28 1.92651 0.00002 0.00010 0.00001 0.00010 1.92661 A29 1.88488 0.00000 0.00001 -0.00001 0.00001 1.88489 A30 1.91492 -0.00001 -0.00010 0.00000 -0.00010 1.91482 A31 1.90206 0.00001 0.00011 0.00000 0.00011 1.90217 A32 1.88999 -0.00001 -0.00002 0.00000 -0.00002 1.88997 A33 1.92310 -0.00002 -0.00015 0.00001 -0.00014 1.92296 A34 1.92509 0.00002 0.00012 0.00001 0.00013 1.92522 A35 1.92887 -0.00001 -0.00008 -0.00001 -0.00009 1.92878 A36 1.89856 0.00000 0.00006 0.00000 0.00006 1.89862 A37 1.89672 0.00001 0.00002 0.00000 0.00002 1.89674 A38 1.89075 0.00000 0.00003 -0.00001 0.00003 1.89078 A39 1.98479 0.00000 0.00001 0.00000 0.00001 1.98480 A40 2.14661 -0.00002 -0.00007 -0.00001 -0.00007 2.14654 A41 2.15169 0.00002 0.00006 0.00001 0.00006 2.15175 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10973 -0.00001 -0.00007 0.00002 -0.00005 2.10968 A44 2.24729 0.00001 0.00007 -0.00002 0.00005 2.24734 A45 1.99294 0.00001 0.00001 -0.00001 0.00000 1.99294 A46 2.08181 -0.00002 -0.00005 0.00000 -0.00006 2.08176 A47 2.20839 0.00001 0.00004 0.00001 0.00005 2.20844 A48 2.11335 0.00000 -0.00001 0.00001 0.00000 2.11335 A49 2.09043 -0.00001 0.00000 -0.00001 -0.00001 2.09042 A50 2.07940 0.00001 0.00001 0.00000 0.00002 2.07942 A51 2.10630 -0.00001 -0.00002 0.00000 -0.00002 2.10629 A52 2.10030 0.00001 0.00003 0.00000 0.00003 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09912 0.00000 0.00002 0.00001 0.00004 2.09916 A56 2.09612 0.00000 -0.00002 -0.00001 -0.00004 2.09609 A57 2.09190 -0.00001 -0.00005 0.00000 -0.00005 2.09185 A58 2.09272 0.00001 0.00005 0.00000 0.00005 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08782 0.00000 -0.00001 -0.00001 -0.00002 2.08781 A61 2.09581 0.00000 0.00001 0.00000 0.00000 2.09581 A62 2.09955 0.00000 0.00001 0.00001 0.00002 2.09957 A63 2.10633 0.00000 0.00002 0.00000 0.00002 2.10635 A64 2.08529 0.00000 0.00002 0.00000 0.00001 2.08530 A65 2.09155 -0.00001 -0.00003 0.00000 -0.00003 2.09152 A66 2.09933 -0.00001 -0.00004 -0.00002 -0.00005 2.09928 A67 2.13969 0.00002 0.00005 0.00002 0.00006 2.13975 A68 2.04376 -0.00001 -0.00001 0.00000 -0.00001 2.04375 A69 2.09303 0.00000 -0.00001 0.00000 -0.00001 2.09302 A70 2.08895 -0.00001 -0.00006 -0.00001 -0.00008 2.08887 A71 2.10120 0.00001 0.00007 0.00001 0.00008 2.10128 A72 2.06882 0.00000 0.00000 0.00000 0.00001 2.06883 A73 2.07604 0.00000 0.00002 0.00000 0.00002 2.07605 A74 2.13833 0.00000 -0.00002 0.00000 -0.00002 2.13830 A75 2.06192 0.00001 0.00003 0.00000 0.00004 2.06196 A76 2.10270 -0.00001 -0.00004 0.00000 -0.00004 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08167 0.00000 -0.00001 0.00000 -0.00001 2.08166 A79 2.11817 0.00000 0.00006 0.00001 0.00007 2.11824 A80 2.08334 -0.00001 -0.00004 -0.00001 -0.00005 2.08329 A81 2.08375 0.00000 -0.00002 0.00000 -0.00002 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14766 0.00000 0.00002 0.00000 0.00002 2.14768 A84 3.14160 0.00000 -0.00003 -0.00002 -0.00004 3.14155 A85 3.14186 -0.00001 -0.00004 -0.00001 -0.00006 3.14181 D1 0.00021 0.00000 0.00007 0.00001 0.00007 0.00029 D2 3.12761 0.00000 -0.00004 0.00009 0.00004 3.12765 D3 0.00819 -0.00001 -0.00013 0.00000 -0.00013 0.00806 D4 -3.11324 0.00000 0.00007 0.00002 0.00009 -3.11315 D5 1.26605 0.00001 0.00003 0.00001 0.00004 1.26609 D6 -0.84722 0.00000 -0.00001 0.00001 0.00000 -0.84722 D7 -2.94835 0.00000 -0.00001 0.00000 -0.00001 -2.94835 D8 0.00514 0.00000 -0.00011 0.00000 -0.00011 0.00503 D9 3.08658 0.00000 0.00018 0.00000 0.00019 3.08677 D10 -0.00611 0.00000 0.00010 -0.00001 0.00010 -0.00601 D11 -3.14010 0.00000 0.00015 0.00003 0.00018 -3.13991 D12 -3.08119 0.00000 -0.00022 -0.00001 -0.00024 -3.08143 D13 0.06800 0.00000 -0.00017 0.00002 -0.00015 0.06785 D14 -1.58205 0.00000 0.00045 -0.00014 0.00030 -1.58174 D15 2.55959 -0.00001 0.00041 -0.00013 0.00028 2.55987 D16 0.51584 0.00000 0.00053 -0.00012 0.00041 0.51625 D17 1.48638 0.00001 0.00080 -0.00014 0.00067 1.48705 D18 -0.65517 -0.00001 0.00076 -0.00012 0.00064 -0.65453 D19 -2.69892 0.00001 0.00089 -0.00012 0.00077 -2.69815 D20 -0.00269 0.00000 0.00008 0.00001 0.00009 -0.00260 D21 3.13196 0.00000 0.00003 -0.00004 -0.00001 3.13195 D22 -0.00080 0.00000 -0.00002 -0.00002 -0.00004 -0.00083 D23 -3.13532 0.00000 0.00003 0.00003 0.00006 -3.13525 D24 0.00410 0.00000 -0.00005 0.00001 -0.00004 0.00406 D25 3.13774 0.00000 -0.00010 -0.00002 -0.00013 3.13761 D26 -0.00857 0.00000 0.00002 -0.00002 0.00001 -0.00857 D27 -3.13592 0.00000 0.00013 -0.00009 0.00004 -3.13588 D28 0.01530 0.00000 -0.00013 0.00002 -0.00011 0.01518 D29 -3.13603 -0.00001 -0.00022 0.00001 -0.00022 -3.13625 D30 0.95330 0.00000 0.00047 -0.00017 0.00030 0.95360 D31 3.07538 0.00000 0.00043 -0.00016 0.00027 3.07566 D32 -1.09157 0.00001 0.00053 -0.00016 0.00036 -1.09120 D33 3.07727 0.00000 0.00040 -0.00018 0.00022 3.07749 D34 -1.08383 0.00000 0.00037 -0.00017 0.00020 -1.08363 D35 1.03240 0.00001 0.00046 -0.00017 0.00029 1.03269 D36 -1.11069 0.00000 0.00030 -0.00019 0.00012 -1.11057 D37 1.01140 -0.00001 0.00027 -0.00017 0.00009 1.01149 D38 3.12763 0.00000 0.00036 -0.00018 0.00018 3.12781 D39 -1.04298 0.00002 0.00023 -0.00003 0.00021 -1.04277 D40 1.08895 0.00001 0.00011 -0.00003 0.00008 1.08903 D41 -3.13113 0.00001 0.00015 -0.00002 0.00012 -3.13101 D42 3.12787 0.00000 0.00014 -0.00002 0.00012 3.12800 D43 -1.02339 0.00000 0.00002 -0.00002 0.00000 -1.02339 D44 1.03972 0.00000 0.00006 -0.00002 0.00004 1.03976 D45 1.02330 0.00000 0.00013 -0.00001 0.00011 1.02342 D46 -3.12796 -0.00001 0.00000 -0.00001 -0.00001 -3.12797 D47 -1.06485 0.00000 0.00004 -0.00001 0.00003 -1.06482 D48 -0.02815 -0.00001 -0.00044 0.00001 -0.00043 -0.02858 D49 -3.13806 -0.00001 -0.00034 0.00002 -0.00033 -3.13838 D50 2.04400 0.00000 -0.00038 0.00000 -0.00039 2.04361 D51 -1.06591 0.00000 -0.00029 0.00000 -0.00028 -1.06620 D52 -2.13059 0.00000 -0.00032 -0.00001 -0.00033 -2.13092 D53 1.04268 0.00001 -0.00022 0.00000 -0.00023 1.04245 D54 1.00725 0.00000 -0.00001 -0.00009 -0.00011 1.00715 D55 3.10360 0.00001 0.00004 -0.00008 -0.00004 3.10357 D56 -1.08924 0.00001 0.00011 -0.00009 0.00002 -1.08922 D57 -1.13135 -0.00001 -0.00001 -0.00010 -0.00010 -1.13146 D58 0.96500 -0.00001 0.00005 -0.00008 -0.00003 0.96497 D59 3.05534 0.00000 0.00012 -0.00009 0.00003 3.05537 D60 3.08519 0.00000 0.00001 -0.00010 -0.00008 3.08511 D61 -1.10164 0.00000 0.00007 -0.00008 -0.00001 -1.10165 D62 0.98870 0.00000 0.00014 -0.00010 0.00004 0.98874 D63 2.36934 0.00001 0.00036 -0.00003 0.00033 2.36967 D64 -0.78780 0.00001 0.00024 0.00005 0.00029 -0.78751 D65 -1.76473 0.00000 0.00024 -0.00004 0.00021 -1.76452 D66 1.36132 0.00000 0.00012 0.00005 0.00017 1.36149 D67 0.30937 0.00000 0.00030 -0.00003 0.00027 0.30964 D68 -2.84777 0.00000 0.00018 0.00005 0.00023 -2.84753 D69 -0.01483 0.00001 0.00017 -0.00001 0.00017 -0.01467 D70 3.13733 0.00001 0.00028 0.00000 0.00028 3.13761 D71 3.10457 0.00000 -0.00006 -0.00003 -0.00008 3.10449 D72 -0.02645 0.00000 0.00005 -0.00002 0.00003 -0.02642 D73 2.83179 0.00000 0.00013 -0.00008 0.00006 2.83184 D74 -0.30757 0.00000 0.00014 -0.00005 0.00009 -0.30747 D75 -0.32086 0.00000 0.00002 -0.00009 -0.00007 -0.32093 D76 2.82297 0.00000 0.00003 -0.00006 -0.00003 2.82295 D77 3.13283 0.00000 -0.00015 0.00003 -0.00012 3.13271 D78 -0.02732 0.00000 -0.00006 0.00002 -0.00004 -0.02736 D79 -0.01099 0.00000 -0.00016 0.00000 -0.00016 -0.01115 D80 3.11205 0.00000 -0.00007 -0.00001 -0.00008 3.11197 D81 -3.13645 0.00000 0.00013 -0.00004 0.00009 -3.13637 D82 -0.00143 0.00000 0.00012 -0.00003 0.00010 -0.00133 D83 0.00734 0.00000 0.00014 -0.00001 0.00013 0.00746 D84 -3.14082 0.00000 0.00013 0.00000 0.00013 -3.14069 D85 0.00724 0.00000 0.00004 0.00000 0.00005 0.00729 D86 3.13914 0.00000 0.00009 -0.00003 0.00006 3.13920 D87 -3.11605 0.00000 -0.00004 0.00001 -0.00003 -3.11608 D88 0.01585 0.00000 0.00000 -0.00002 -0.00002 0.01584 D89 3.13767 0.00000 0.00023 -0.00007 0.00016 3.13783 D90 0.00024 0.00000 0.00010 0.00000 0.00010 0.00034 D91 0.00575 0.00000 0.00018 -0.00004 0.00015 0.00590 D92 -3.13168 0.00000 0.00005 0.00003 0.00008 -3.13159 D93 -3.14126 0.00000 -0.00025 0.00006 -0.00019 -3.14146 D94 0.00365 -0.00001 -0.00036 0.00002 -0.00034 0.00331 D95 -0.00384 0.00000 -0.00012 -0.00001 -0.00013 -0.00397 D96 3.14108 0.00000 -0.00023 -0.00005 -0.00028 3.14080 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13500 D99 3.13825 0.00000 0.00011 0.00006 0.00017 3.13842 D100 0.00325 0.00000 0.00012 0.00004 0.00016 0.00341 D101 -3.10966 0.00000 -0.00006 0.00001 -0.00005 -3.10971 D102 0.02735 0.00000 -0.00004 0.00000 -0.00004 0.02731 D103 0.00195 0.00000 -0.00015 0.00000 -0.00015 0.00180 D104 3.13896 0.00000 -0.00013 -0.00001 -0.00014 3.13883 D105 -0.02233 0.00001 0.00030 0.00001 0.00031 -0.02203 D106 3.10864 0.00000 0.00018 0.00003 0.00021 3.10885 D107 -3.13319 0.00001 0.00039 0.00002 0.00041 -3.13279 D108 -0.00222 0.00000 0.00028 0.00004 0.00031 -0.00191 D109 3.13903 0.00000 0.00008 -0.00005 0.00003 3.13906 D110 -0.00043 0.00000 -0.00005 -0.00006 -0.00011 -0.00053 D111 0.00205 0.00000 0.00006 -0.00003 0.00002 0.00207 D112 -3.13741 0.00000 -0.00007 -0.00005 -0.00012 -3.13753 D113 -3.14040 0.00000 0.00001 0.00006 0.00006 -3.14034 D114 0.00071 0.00000 -0.00001 0.00003 0.00002 0.00072 D115 -0.00095 0.00000 0.00013 0.00007 0.00020 -0.00075 D116 3.14016 0.00000 0.00011 0.00004 0.00016 3.14031 D117 0.00072 0.00000 -0.00001 -0.00003 -0.00004 0.00068 D118 3.14120 0.00000 -0.00004 -0.00004 -0.00008 3.14112 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00009 0.00000 -0.00002 -0.00001 -0.00003 0.00006 D121 3.13205 -0.00001 -0.00031 -0.00001 -0.00031 3.13173 D122 0.00089 0.00000 -0.00019 -0.00003 -0.00022 0.00067 D123 -0.00845 -0.00001 -0.00028 0.00000 -0.00028 -0.00873 D124 -3.13961 0.00000 -0.00017 -0.00002 -0.00019 -3.13979 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002791 0.000006 NO RMS Displacement 0.000500 0.000004 NO Predicted change in Energy=-6.878870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.928198 6.677903 2 9 0 -2.006195 10.812848 2.835709 3 9 0 2.412802 9.468194 0.000677 4 8 0 1.072890 8.393314 4.472206 5 7 0 1.117138 11.170331 5.084089 6 7 0 2.152739 10.907163 5.913055 7 7 0 2.698211 12.552667 4.461191 8 7 0 -0.511586 7.358133 6.486372 9 7 0 3.790317 4.281193 11.977613 10 6 0 3.071658 11.760641 5.501053 11 6 0 1.462458 12.146667 4.227266 12 6 0 -0.104789 10.396337 5.145710 13 6 0 -0.064454 9.169120 4.193958 14 6 0 -1.365395 8.319886 4.372615 15 6 0 -1.374425 7.104786 3.433856 16 6 0 -1.499649 7.859608 5.800770 17 6 0 -2.209240 7.235841 8.040958 18 6 0 -0.891014 7.006999 7.765504 19 6 0 2.998124 4.743516 11.267675 20 6 0 0.109634 6.428561 8.681343 21 6 0 -0.108177 6.398095 10.064219 22 6 0 0.833128 5.843087 10.916160 23 6 0 2.017608 5.315453 10.389116 24 6 0 2.251120 5.348068 9.009958 25 6 0 1.300332 5.901893 8.167004 26 6 0 0.062857 9.652271 2.751841 27 6 0 1.188354 9.324868 1.997765 28 6 0 1.313887 9.798861 0.702147 29 6 0 0.353870 10.599570 0.106087 30 6 0 -0.774636 10.932334 0.846985 31 6 0 -0.898562 10.457812 2.141521 32 1 0 4.043233 11.818151 5.971138 33 1 0 0.791852 12.526375 3.469940 34 1 0 0.903385 7.945376 5.320706 35 1 0 -2.219805 8.957740 4.136391 36 1 0 -2.757703 7.022308 8.946234 37 1 0 -1.011194 6.825320 10.486043 38 1 0 0.658716 5.825000 11.985739 39 1 0 3.169644 4.939380 8.604614 40 1 0 1.474900 5.923409 7.097807 41 1 0 1.961373 8.704529 2.430849 42 1 0 0.486481 10.952873 -0.909209 43 1 0 -1.557724 11.555757 0.432458 44 1 0 -0.946305 11.045195 4.901388 45 1 0 -0.209788 10.061755 6.178087 46 1 0 -0.495520 6.482424 3.614840 47 1 0 -2.271267 6.503808 3.600294 48 1 0 -1.365732 7.427294 2.390314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904822 0.000000 3 F 8.728041 5.419689 0.000000 4 O 4.648892 4.244176 4.790126 0.000000 5 N 5.472130 3.864999 5.515169 2.843973 0.000000 6 N 5.994746 5.174523 6.090523 3.092176 1.352373 7 N 7.660838 5.272627 5.430618 4.465647 2.190581 8 N 2.553164 5.243687 7.420825 2.763879 4.376299 9 N 9.348786 12.642646 13.124386 8.979147 10.105780 10 C 7.269914 5.812655 5.995293 4.048764 2.083860 11 C 6.606925 3.968256 5.093272 3.781457 1.344107 12 C 4.096413 3.020751 5.802678 2.419222 1.447746 13 C 4.035561 2.883928 4.879534 1.404581 2.488642 14 C 2.848963 2.997927 5.891284 2.441422 3.846323 15 C 3.717709 3.808758 5.631652 2.954290 5.045772 16 C 1.733179 4.215425 7.178851 2.944126 4.280431 17 C 1.717971 6.319084 9.539013 4.984787 5.940376 18 C 2.539581 6.327006 8.790064 4.077327 5.343781 19 C 8.191505 11.531611 12.231534 7.950217 9.114757 20 C 3.986037 7.607243 9.481451 4.743938 6.036529 21 C 4.704260 8.680085 10.819229 6.053629 7.005521 22 C 6.078579 9.902221 11.609674 6.934384 7.904002 23 C 6.760538 10.171839 11.194691 6.736137 7.951966 24 C 6.292492 9.279542 9.908013 5.590433 7.113165 25 C 4.975470 7.967014 8.980256 4.462112 6.106911 26 C 5.265371 2.373804 3.622848 2.358982 2.975802 27 C 6.429416 3.622344 2.346950 2.646505 3.596694 28 C 7.599841 4.074702 1.344996 4.030755 4.595765 29 C 7.843849 3.614724 2.351664 4.944447 5.068417 30 C 6.924247 2.342229 3.608282 4.796061 4.646342 31 C 5.600359 1.354547 4.065426 3.685222 3.637229 32 H 8.070850 6.887461 6.620196 4.774855 3.125469 33 H 6.764520 3.341780 4.900585 4.262126 2.133107 34 H 4.125946 4.781554 5.735854 0.974337 3.240681 35 H 2.849024 2.275705 6.231030 3.357557 4.114472 36 H 2.453831 7.229901 10.617884 6.047315 6.865613 37 H 4.432324 8.684355 11.342461 6.555017 7.251898 38 H 6.777239 10.756553 12.648770 7.951160 8.741595 39 H 7.114941 9.724567 9.752471 5.779518 7.445242 40 H 4.914964 7.361394 7.988393 3.627096 5.631451 41 H 6.571539 4.511154 2.587027 2.247976 3.719219 42 H 8.878014 4.500828 2.596705 5.987892 6.030310 43 H 7.363732 2.555123 4.506598 5.765479 5.379695 44 H 4.130410 2.333320 6.147153 3.360627 2.075291 45 H 3.542271 3.868166 6.737260 2.709056 2.046094 46 H 4.208277 4.652070 5.516822 2.616579 5.170670 47 H 3.467180 4.384368 6.609488 3.938763 5.954777 48 H 4.613247 3.474270 4.914566 3.348783 5.237499 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.474699 6.433299 0.000000 9 N 9.130389 11.229718 7.624150 0.000000 10 C 1.320069 1.359441 5.761299 9.919902 0.000000 11 C 2.203348 1.321606 5.650705 11.285056 2.088319 12 C 2.438481 3.602100 3.345675 9.962015 3.475256 13 C 3.300308 4.376313 2.955463 9.966764 4.273134 14 C 4.630790 5.868319 2.474252 10.036354 5.727094 15 C 5.748511 6.879040 3.182221 10.375116 6.761505 16 C 4.758165 6.437491 1.302994 8.884941 6.017037 17 C 6.085510 8.072573 2.305150 7.760276 7.403567 18 C 5.282734 7.386166 1.379652 6.861977 6.589964 19 C 8.208360 10.363446 6.481909 1.159881 9.082917 20 C 5.647616 7.874965 2.463314 5.387394 6.878874 21 C 6.532656 8.783421 3.726312 4.831212 7.725978 22 C 7.239979 9.495452 4.871000 3.508726 8.327776 23 C 7.163840 9.379807 5.079447 2.595287 8.157489 24 C 6.364277 8.532140 4.247516 3.509178 7.355732 25 C 5.555143 7.740795 2.868485 4.831918 6.676063 26 C 3.991946 4.275426 4.420382 11.307401 4.588712 27 C 4.331650 4.332069 5.187045 11.480690 4.663995 28 C 5.393103 4.861091 6.538101 12.795057 5.474288 29 C 6.086988 5.317655 7.208604 13.880353 6.151432 30 C 5.851087 5.267696 6.681825 13.746539 6.094293 31 C 4.872044 4.765087 5.351213 12.525370 5.361572 32 H 2.099343 2.151403 6.395592 9.640926 1.080854 33 H 3.231513 2.148831 6.124422 12.221061 3.147901 34 H 3.268630 5.018694 1.925039 8.128655 4.392059 35 H 5.106459 6.100481 3.316499 10.930527 6.141509 36 H 6.957349 8.970366 3.347945 7.718778 8.264533 37 H 6.898125 9.102803 4.065817 5.634879 8.116477 38 H 8.058410 10.297566 5.827790 3.491466 9.116210 39 H 6.625181 8.680572 4.887615 3.492215 7.494751 40 H 5.167292 7.238459 2.525552 5.645399 6.258797 41 H 4.124800 4.412866 4.937162 10.679496 4.471991 42 H 7.022947 6.024308 8.283291 14.882770 6.958957 43 H 6.650200 5.944536 7.440721 14.656447 6.867592 44 H 3.262912 3.968468 4.036778 10.874754 4.124983 45 H 2.523190 4.196287 2.737826 9.113191 3.756657 46 H 5.645651 6.911155 3.002136 9.651414 6.643954 47 H 6.656593 7.875630 3.486516 10.576497 7.732660 48 H 6.074441 6.861021 4.184739 11.331332 6.938661 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346395 1.553551 0.000000 14 C 4.760476 2.549206 1.563829 0.000000 15 C 5.839347 3.921318 2.560323 1.535519 0.000000 16 C 5.443240 2.968119 2.521200 1.506488 2.487513 17 C 7.220929 4.774925 4.810101 3.917137 4.683960 18 C 6.668894 4.355351 4.256044 3.668843 4.359636 19 C 10.331131 8.891620 8.888354 8.909128 9.277042 20 C 7.373308 5.318827 5.260950 4.931324 5.495073 21 C 8.341642 6.338587 6.491568 6.137445 6.787085 22 C 9.212626 7.410119 7.553552 7.333895 7.902535 23 C 9.216403 7.603503 7.587207 7.527922 7.942496 24 C 8.349676 6.779951 6.569336 6.589069 6.879211 25 C 7.385460 5.594873 5.321890 5.229739 5.568121 26 C 3.218350 2.512439 1.526219 2.538122 3.003432 27 C 3.606710 3.567888 2.533190 3.629261 3.682249 28 C 4.238010 4.702645 3.806461 4.778939 4.684794 29 C 4.539449 5.064531 4.351078 5.133819 5.125872 30 C 4.231488 4.383494 3.849092 4.427635 4.658516 31 C 3.574490 3.107894 2.562998 3.125130 3.624825 32 H 3.131998 4.461946 5.200849 6.636745 7.616077 33 H 1.080478 2.854686 3.539580 4.812805 5.838466 34 H 4.377102 2.655983 1.924532 2.487266 3.074933 35 H 4.872020 2.749833 2.166456 1.092097 2.154451 36 H 8.144781 5.732888 5.869115 4.953808 5.683887 37 H 8.579509 6.487904 6.780859 6.303427 7.067063 38 H 10.040089 8.262328 8.509874 8.263240 8.882917 39 H 8.603525 7.243225 6.914042 7.064291 7.216252 40 H 6.853401 5.129638 4.619155 4.608367 4.789451 41 H 3.914632 3.808111 2.725504 3.871148 3.833112 42 H 5.362933 6.109123 5.433933 6.185446 6.093682 43 H 4.885821 5.066560 4.698380 5.102224 5.371511 44 H 2.733097 1.090348 2.190382 2.807587 4.226554 45 H 3.308922 1.090308 2.180524 2.762112 4.198911 46 H 6.024316 4.220776 2.782001 2.169602 1.092045 47 H 6.795267 4.715265 3.510890 2.171457 1.092338 48 H 5.800477 4.242335 2.824963 2.173992 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226558 1.366002 0.000000 19 C 7.734794 6.613624 5.702100 0.000000 20 C 3.596580 2.537513 1.474668 4.227513 0.000000 21 C 4.716907 3.034777 2.503535 3.719549 1.400256 22 C 5.972890 4.411639 3.775445 2.453533 2.420874 23 C 6.316386 5.202690 4.266702 1.435406 2.792107 24 C 5.538500 4.939378 3.764800 2.453729 2.421036 25 C 4.155912 3.756647 2.486857 3.720013 1.399887 26 C 3.866657 6.243101 5.748405 10.258221 6.749332 27 C 4.882130 7.240708 6.554625 10.497395 7.363589 28 C 6.137804 8.534614 7.908672 11.833155 8.745096 29 C 6.585768 8.991462 8.551198 12.878917 9.538972 30 C 5.874289 8.214340 7.955357 12.693540 9.079816 31 C 4.527921 6.848527 6.598284 11.450939 7.747295 32 H 6.813415 8.023411 7.121357 8.899214 7.201812 33 H 5.697584 7.608581 7.193569 11.235889 8.050310 34 H 2.452017 4.194239 3.174501 7.071512 3.771558 35 H 2.120065 4.267398 4.329150 9.789876 5.699089 36 H 3.489658 1.079784 2.208820 6.611469 2.940124 37 H 4.822875 2.753595 2.729246 4.584701 2.161161 38 H 6.859447 5.077100 4.648566 2.675454 3.403647 39 H 6.179933 5.875699 4.633368 2.675758 3.403999 40 H 3.778771 4.023045 2.686547 4.593491 2.150979 41 H 4.903970 7.143134 6.283014 9.739300 6.904899 42 H 7.650936 10.059261 9.629023 13.897517 10.610848 43 H 6.517950 8.773563 8.655015 13.585445 9.854559 44 H 3.356045 5.095398 4.951085 9.787711 6.059404 45 H 2.579837 3.931143 3.509345 8.029836 4.423621 46 H 2.771859 4.805725 4.202334 8.590416 5.102800 47 H 2.697347 4.501023 4.416704 9.468571 5.611720 48 H 3.440355 5.716461 5.412456 10.249558 6.538441 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407620 1.399702 0.000000 24 C 2.789320 2.426799 1.399168 0.000000 25 C 2.414444 2.789192 2.407525 1.386107 0.000000 26 C 8.005610 9.042086 8.997612 7.904346 6.702289 27 C 8.678403 9.580541 9.336908 8.131129 7.056119 28 C 10.061604 10.963820 10.697361 9.471414 8.420845 29 C 10.818054 11.819963 11.680352 10.509841 9.377759 30 C 10.293731 11.396211 11.419205 10.342792 9.121047 31 C 8.937290 10.064230 10.147449 9.121699 7.867526 32 H 7.960183 8.394010 8.118299 7.369401 6.880948 33 H 9.047120 10.005711 10.068509 9.184191 8.136629 34 H 5.090998 5.977764 5.817798 4.708820 3.526302 35 H 6.793372 8.061435 8.385612 7.534624 6.162419 36 H 2.942707 4.262070 5.272462 5.281614 4.281375 37 H 1.084387 2.133379 3.385665 3.873473 3.402030 38 H 2.146812 1.083857 2.157645 3.408591 3.873024 39 H 3.873295 3.408701 2.157097 1.083982 2.147618 40 H 3.395741 3.872743 3.390701 2.142395 1.083568 41 H 8.238386 9.025591 8.650029 7.391512 6.418350 42 H 11.896039 12.886793 12.719159 11.528992 10.418849 43 H 11.021501 12.176157 12.282485 11.252387 9.997893 44 H 6.996629 8.148975 8.469350 7.717586 6.493472 45 H 5.341793 6.429166 6.724689 6.024484 4.851876 46 H 6.461551 7.448714 7.319048 6.159391 4.927911 47 H 6.817071 7.974692 8.117557 7.145081 5.828676 48 H 7.844075 8.946214 8.937991 7.824607 6.542545 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405787 1.385299 0.000000 29 C 2.825258 2.428925 1.384939 0.000000 30 C 2.443037 2.785959 2.380686 1.390391 0.000000 31 C 1.394887 2.378959 2.720468 2.394092 1.384324 32 H 5.558624 5.491310 6.268103 7.035280 7.088968 33 H 3.050832 3.546006 3.920781 3.901271 3.445975 34 H 3.196724 3.609175 4.993496 5.876986 5.634877 35 H 2.758604 4.040304 4.998849 5.055963 4.099723 36 H 7.296764 8.315911 9.604793 10.031295 9.209706 37 H 8.304404 9.117929 10.486781 11.128875 10.480218 38 H 10.013387 10.596661 11.980829 12.806857 12.337390 39 H 8.131324 8.173645 9.460833 10.592040 10.566629 40 H 5.897941 6.136976 7.479941 8.485715 8.320007 41 H 2.146069 1.081638 2.145976 3.402906 3.867490 42 H 3.908236 3.404926 2.147746 1.083159 2.162188 43 H 3.410144 3.868850 3.377213 2.162175 1.083382 44 H 2.753034 3.993410 4.929040 4.988382 4.059605 45 H 3.461383 4.469105 5.690045 6.121776 5.431170 46 H 3.332338 3.678294 4.770376 5.475737 5.247916 47 H 4.010091 4.742938 5.666566 5.989666 5.425169 48 H 2.668725 3.205969 3.956589 4.270605 3.875122 31 32 33 34 35 31 C 0.000000 32 H 6.398267 0.000000 33 H 2.983479 4.162817 0.000000 34 H 4.434699 5.027931 4.941996 0.000000 35 H 2.824076 7.125580 4.716927 3.490243 0.000000 36 H 7.846222 8.837648 8.537206 5.234507 5.212467 37 H 9.101578 8.417836 9.218390 5.621463 6.806324 38 H 10.990754 9.140473 10.837204 6.998466 8.928169 39 H 9.422046 7.417267 9.464738 4.995598 8.072075 40 H 7.124528 6.527917 7.564862 2.751921 5.623877 41 H 3.367037 5.153875 4.129648 3.169688 4.522746 42 H 3.386796 7.793482 4.663272 6.930418 6.063219 43 H 2.135621 7.881405 3.960923 6.556438 4.572435 44 H 2.822085 5.161135 2.695205 3.634014 2.562127 45 H 4.114016 4.606076 3.796274 2.540337 3.070430 46 H 4.258734 7.390697 6.181235 2.647101 3.061431 47 H 4.432436 8.586970 6.758033 3.887975 2.512335 48 H 3.076392 7.833187 5.641045 3.742258 2.473963 36 37 38 39 40 36 H 0.000000 37 H 2.336688 0.000000 38 H 4.726950 2.457300 0.000000 39 H 6.291959 4.957414 4.303614 0.000000 40 H 4.747545 4.298168 4.956583 2.472031 0.000000 41 H 8.218867 8.789410 10.064021 7.331551 5.454519 42 H 11.095216 12.211941 13.878200 11.570406 9.507092 43 H 9.719902 11.124312 13.085583 11.528599 9.238346 44 H 5.985445 6.999995 8.945086 8.242323 6.076116 45 H 4.836605 5.447500 7.241078 6.599039 4.561794 46 H 5.816589 6.899053 8.475637 6.380616 4.040559 47 H 5.393007 7.007474 8.908494 7.556068 5.157832 48 H 6.714289 8.125817 9.936695 8.085596 5.700118 41 42 43 44 45 41 H 0.000000 42 H 4.287931 0.000000 43 H 4.950466 2.518395 0.000000 44 H 4.476256 5.985352 4.539366 0.000000 45 H 4.538478 7.176952 6.087793 1.771883 0.000000 46 H 3.517940 6.435546 6.082313 4.762068 4.411744 47 H 4.911824 6.909051 6.005541 4.906380 4.853215 48 H 3.564070 5.171775 4.573212 4.423870 4.756450 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774685 1.771122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318802 0.0729726 0.0655505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729075875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304509261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000137 0.000060 -0.000175 Rot= 1.000000 -0.000004 0.000004 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 8.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3650 732. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3041 2472. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 0.000000935 0.000004288 2 9 0.000000453 0.000001133 0.000001325 3 9 -0.000002896 -0.000001825 -0.000001225 4 8 -0.000006727 0.000001045 -0.000002638 5 7 0.000007152 0.000000258 0.000003963 6 7 0.000007170 -0.000002136 0.000000867 7 7 -0.000003165 -0.000009546 0.000001884 8 7 0.000003653 0.000002160 -0.000001447 9 7 -0.000002222 -0.000001938 -0.000004571 10 6 0.000001793 0.000002004 0.000001521 11 6 -0.000001940 0.000008369 -0.000006225 12 6 -0.000001950 -0.000001706 -0.000001957 13 6 -0.000001463 0.000000947 0.000002253 14 6 0.000003667 -0.000001317 -0.000002062 15 6 -0.000001455 0.000001859 -0.000001160 16 6 0.000000703 0.000005850 0.000002240 17 6 0.000006169 -0.000001085 0.000002135 18 6 -0.000007972 -0.000001155 -0.000000581 19 6 0.000001913 -0.000005251 0.000002172 20 6 -0.000001615 0.000002339 -0.000009480 21 6 -0.000002379 -0.000001196 0.000008108 22 6 -0.000001039 0.000000231 0.000002685 23 6 0.000005836 -0.000000705 -0.000003594 24 6 0.000003174 -0.000003006 0.000001557 25 6 -0.000000710 -0.000000361 -0.000005244 26 6 0.000002804 -0.000002346 0.000001558 27 6 0.000000221 0.000001329 -0.000000835 28 6 -0.000002655 -0.000001854 0.000001145 29 6 0.000002873 0.000001536 0.000000970 30 6 -0.000002846 0.000000850 0.000005759 31 6 -0.000000638 0.000000882 -0.000001844 32 1 0.000000135 -0.000004704 -0.000002567 33 1 0.000004817 -0.000000775 0.000001049 34 1 -0.000000320 -0.000002407 0.000002778 35 1 0.000000699 0.000001075 0.000001008 36 1 -0.000000952 0.000002548 0.000000232 37 1 -0.000000094 0.000000777 0.000001110 38 1 -0.000001289 -0.000001096 0.000000043 39 1 -0.000002231 -0.000003557 -0.000002320 40 1 -0.000000405 -0.000000689 -0.000001401 41 1 -0.000001929 0.000001410 -0.000002613 42 1 -0.000000633 0.000001686 -0.000000636 43 1 0.000000123 0.000001311 0.000000281 44 1 -0.000001306 0.000002321 0.000000617 45 1 0.000004118 0.000000345 -0.000000625 46 1 -0.000003602 0.000002625 0.000000993 47 1 -0.000002167 0.000001994 0.000001009 48 1 -0.000001330 0.000000839 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009546 RMS 0.000002967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009695 RMS 0.000001717 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 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= -6.61D-08 DEPred=-6.88D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 2.37D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00001 0.00202 0.00217 0.00298 0.00372 Eigenvalues --- 0.00534 0.00718 0.00879 0.01029 0.01276 Eigenvalues --- 0.01340 0.01501 0.01664 0.01742 0.01835 Eigenvalues --- 0.01913 0.01985 0.01999 0.02019 0.02090 Eigenvalues --- 0.02123 0.02153 0.02191 0.02233 0.02257 Eigenvalues --- 0.02289 0.02373 0.02468 0.02499 0.02702 Eigenvalues --- 0.03076 0.03472 0.03630 0.04059 0.04321 Eigenvalues --- 0.04485 0.04694 0.04943 0.05133 0.05238 Eigenvalues --- 0.05395 0.05509 0.06002 0.06187 0.06646 Eigenvalues --- 0.07477 0.07550 0.08167 0.08652 0.10297 Eigenvalues --- 0.11062 0.11511 0.12147 0.12810 0.13502 Eigenvalues --- 0.13826 0.14238 0.14513 0.14682 0.14839 Eigenvalues --- 0.15317 0.15594 0.15735 0.15974 0.16186 Eigenvalues --- 0.16936 0.17585 0.18515 0.19338 0.19420 Eigenvalues --- 0.19545 0.19948 0.20719 0.21009 0.21504 Eigenvalues --- 0.21826 0.22296 0.22481 0.22741 0.23127 Eigenvalues --- 0.23830 0.24301 0.24647 0.24832 0.25998 Eigenvalues --- 0.26656 0.26801 0.27709 0.29097 0.30034 Eigenvalues --- 0.30200 0.30631 0.31894 0.32198 0.33459 Eigenvalues --- 0.33871 0.34293 0.34327 0.34645 0.34692 Eigenvalues --- 0.34796 0.35178 0.35278 0.35388 0.35569 Eigenvalues --- 0.35650 0.35684 0.35792 0.36041 0.36170 Eigenvalues --- 0.36447 0.36755 0.37531 0.38488 0.38988 Eigenvalues --- 0.40117 0.40803 0.41920 0.42135 0.43222 Eigenvalues --- 0.43475 0.44271 0.44811 0.45094 0.46366 Eigenvalues --- 0.47342 0.47872 0.48513 0.48975 0.49509 Eigenvalues --- 0.50695 0.51564 0.52649 0.54818 0.58524 Eigenvalues --- 0.59191 0.61181 1.24744 Eigenvalue 1 is 1.38D-05 Eigenvector: D15 D14 D16 D65 D67 1 -0.31579 -0.29697 -0.28771 0.24823 0.22637 D63 D66 D13 D12 D68 1 0.20151 0.19521 -0.19151 -0.17775 0.17334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-1.45409124D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.08365 0.00401 -0.10743 0.02631 1.16076 Iteration 1 RMS(Cart)= 0.00071192 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 -0.00001 -0.00001 3.27522 R2 3.24649 0.00000 -0.00001 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 -0.00003 -0.00002 2.55970 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 -0.00001 -0.00002 -0.00003 2.65425 R6 1.84123 0.00000 0.00001 0.00008 0.00008 1.84131 R7 2.55561 0.00000 0.00001 -0.00002 -0.00002 2.55560 R8 2.53999 0.00000 0.00001 -0.00001 0.00000 2.53999 R9 2.73584 0.00000 0.00001 0.00005 0.00006 2.73591 R10 2.49457 0.00000 0.00000 -0.00002 -0.00003 2.49454 R11 2.56897 0.00000 -0.00001 0.00004 0.00004 2.56901 R12 2.49747 0.00000 -0.00001 -0.00004 -0.00005 2.49742 R13 2.46230 0.00000 0.00000 0.00003 0.00003 2.46233 R14 2.60716 0.00000 0.00001 0.00002 0.00002 2.60719 R15 2.19186 0.00000 0.00000 0.00003 0.00003 2.19188 R16 2.04252 0.00000 -0.00001 0.00001 0.00000 2.04252 R17 2.04181 0.00000 -0.00001 -0.00008 -0.00009 2.04172 R18 2.93579 0.00000 -0.00001 0.00008 0.00008 2.93586 R19 2.06046 0.00000 0.00001 -0.00002 -0.00001 2.06045 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95521 -0.00001 -0.00002 0.00005 0.00004 2.95525 R22 2.88414 0.00000 -0.00001 0.00009 0.00008 2.88422 R23 2.90171 0.00000 0.00000 0.00004 0.00004 2.90175 R24 2.84685 0.00000 0.00000 0.00001 0.00002 2.84687 R25 2.06376 0.00000 -0.00001 -0.00003 -0.00004 2.06373 R26 2.06367 0.00000 -0.00001 -0.00002 -0.00003 2.06364 R27 2.06422 0.00000 0.00000 -0.00003 -0.00003 2.06419 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58137 -0.00001 -0.00001 0.00003 0.00002 2.58139 R30 2.04050 0.00000 0.00000 0.00004 0.00004 2.04053 R31 2.78672 0.00000 0.00000 0.00002 0.00002 2.78674 R32 2.71252 0.00000 0.00000 -0.00005 -0.00005 2.71248 R33 2.64610 0.00001 0.00003 -0.00001 0.00002 2.64612 R34 2.64540 0.00000 0.00000 0.00010 0.00010 2.64551 R35 2.61841 0.00000 0.00000 0.00004 0.00004 2.61845 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64505 0.00001 0.00002 -0.00002 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R39 2.64404 0.00000 0.00000 -0.00002 -0.00003 2.64402 R40 2.61936 0.00001 0.00002 -0.00005 -0.00004 2.61932 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63383 0.00000 -0.00001 0.00002 0.00001 2.63384 R44 2.63596 0.00000 0.00000 -0.00004 -0.00004 2.63592 R45 2.61783 0.00000 0.00000 -0.00003 -0.00003 2.61780 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61716 0.00000 0.00000 0.00005 0.00005 2.61720 R48 2.62746 0.00000 0.00001 -0.00001 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00003 0.00003 2.04691 R50 2.61599 0.00000 -0.00001 -0.00001 -0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00002 0.00003 1.56338 A2 1.86040 0.00000 0.00001 -0.00006 -0.00005 1.86035 A3 1.91279 0.00000 0.00001 0.00007 0.00007 1.91286 A4 2.11320 0.00000 0.00001 -0.00007 -0.00006 2.11314 A5 2.25533 0.00000 -0.00002 0.00004 0.00002 2.25535 A6 1.78844 0.00000 0.00000 -0.00002 -0.00002 1.78842 A7 1.78572 0.00001 0.00002 0.00005 0.00007 1.78579 A8 1.95761 0.00000 -0.00001 -0.00001 -0.00001 1.95760 A9 2.00886 0.00000 0.00000 -0.00004 -0.00004 2.00883 A10 2.12280 0.00000 -0.00001 -0.00001 -0.00002 2.12278 A11 2.15150 0.00000 0.00001 0.00005 0.00006 2.15156 A12 1.92894 -0.00001 -0.00002 -0.00006 -0.00008 1.92886 A13 2.14436 0.00000 0.00002 0.00002 0.00004 2.14440 A14 2.20986 0.00000 -0.00001 0.00004 0.00004 2.20989 A15 1.95447 0.00000 0.00001 0.00003 0.00005 1.95452 A16 1.90045 0.00000 0.00000 0.00007 0.00006 1.90052 A17 1.86047 0.00000 -0.00001 -0.00012 -0.00013 1.86034 A18 1.93141 0.00000 0.00001 0.00000 0.00000 1.93142 A19 1.91789 0.00000 -0.00002 0.00008 0.00006 1.91795 A20 1.89701 0.00000 0.00001 -0.00006 -0.00005 1.89697 A21 1.91344 0.00000 0.00001 0.00003 0.00004 1.91348 A22 1.92948 0.00000 -0.00002 0.00003 0.00001 1.92949 A23 1.86972 0.00000 0.00000 0.00007 0.00007 1.86979 A24 1.91494 0.00000 0.00000 -0.00005 -0.00004 1.91490 A25 1.90812 0.00000 0.00001 -0.00002 -0.00001 1.90811 A26 1.92757 0.00000 0.00000 -0.00006 -0.00006 1.92751 A27 1.94419 0.00000 0.00001 0.00009 0.00009 1.94429 A28 1.92661 0.00000 -0.00001 0.00007 0.00007 1.92668 A29 1.88489 0.00000 0.00000 -0.00009 -0.00009 1.88480 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 -0.00001 -0.00005 -0.00005 1.90212 A32 1.88997 0.00000 0.00000 -0.00002 -0.00002 1.88995 A33 1.92296 0.00000 -0.00001 0.00002 0.00001 1.92297 A34 1.92522 0.00000 0.00000 -0.00002 -0.00002 1.92519 A35 1.92878 0.00000 0.00001 -0.00003 -0.00002 1.92877 A36 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A37 1.89674 0.00000 0.00000 0.00001 0.00001 1.89675 A38 1.89078 0.00000 0.00000 0.00001 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 -0.00001 1.98479 A40 2.14654 0.00000 0.00001 0.00006 0.00006 2.14660 A41 2.15175 0.00000 0.00000 -0.00006 -0.00006 2.15169 A42 1.92595 0.00000 0.00000 -0.00002 -0.00002 1.92593 A43 2.10968 0.00000 -0.00002 -0.00001 -0.00003 2.10965 A44 2.24734 0.00000 0.00003 0.00003 0.00006 2.24740 A45 1.99294 0.00000 0.00001 0.00001 0.00002 1.99296 A46 2.08176 0.00000 0.00000 0.00002 0.00002 2.08178 A47 2.20844 0.00000 -0.00001 -0.00003 -0.00004 2.20840 A48 2.11335 0.00000 -0.00001 0.00001 0.00000 2.11335 A49 2.09042 0.00000 0.00001 -0.00001 0.00001 2.09042 A50 2.07942 0.00000 0.00000 0.00000 -0.00001 2.07941 A51 2.10629 0.00000 0.00000 -0.00002 -0.00002 2.10627 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 A54 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A55 2.09916 0.00000 -0.00001 -0.00005 -0.00006 2.09909 A56 2.09609 0.00000 0.00002 0.00006 0.00008 2.09616 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 -0.00005 -0.00005 2.09273 A59 2.09856 0.00000 0.00000 0.00004 0.00004 2.09860 A60 2.08781 0.00000 0.00001 -0.00001 -0.00001 2.08780 A61 2.09581 0.00000 0.00000 0.00004 0.00004 2.09585 A62 2.09957 0.00000 -0.00001 -0.00002 -0.00003 2.09953 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00001 0.00001 0.00002 2.08531 A65 2.09152 0.00000 0.00000 -0.00001 -0.00002 2.09150 A66 2.09928 0.00001 0.00002 0.00000 0.00002 2.09930 A67 2.13975 0.00000 -0.00002 0.00003 0.00001 2.13976 A68 2.04375 0.00000 0.00000 -0.00003 -0.00003 2.04372 A69 2.09302 0.00000 0.00000 0.00003 0.00003 2.09306 A70 2.08887 0.00000 0.00001 0.00003 0.00004 2.08892 A71 2.10128 0.00000 -0.00001 -0.00006 -0.00007 2.10120 A72 2.06883 0.00000 0.00000 0.00002 0.00002 2.06884 A73 2.07605 0.00000 0.00000 0.00001 0.00001 2.07606 A74 2.13830 0.00000 0.00000 -0.00003 -0.00002 2.13828 A75 2.06196 0.00000 0.00000 -0.00001 -0.00001 2.06195 A76 2.10266 0.00000 0.00000 -0.00002 -0.00002 2.10264 A77 2.11857 0.00000 0.00000 0.00003 0.00003 2.11860 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11824 0.00000 -0.00001 0.00000 -0.00001 2.11823 A80 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A81 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08372 A82 2.05173 0.00000 0.00000 -0.00001 -0.00001 2.05171 A83 2.14768 0.00000 0.00000 0.00002 0.00003 2.14771 A84 3.14155 0.00000 0.00001 -0.00021 -0.00020 3.14135 A85 3.14181 0.00000 0.00001 0.00002 0.00004 3.14184 D1 0.00029 0.00000 -0.00001 0.00011 0.00010 0.00039 D2 3.12765 0.00000 -0.00009 -0.00006 -0.00015 3.12750 D3 0.00806 0.00000 0.00000 -0.00016 -0.00016 0.00790 D4 -3.11315 0.00000 -0.00002 -0.00013 -0.00015 -3.11330 D5 1.26609 0.00000 -0.00001 0.00047 0.00046 1.26655 D6 -0.84722 0.00000 -0.00001 0.00049 0.00048 -0.84674 D7 -2.94835 0.00000 0.00000 0.00051 0.00051 -2.94784 D8 0.00503 0.00000 0.00000 0.00000 -0.00001 0.00502 D9 3.08677 0.00000 0.00001 0.00050 0.00051 3.08728 D10 -0.00601 0.00000 0.00001 -0.00004 -0.00002 -0.00604 D11 -3.13991 0.00000 -0.00003 -0.00008 -0.00011 -3.14002 D12 -3.08143 0.00000 0.00000 -0.00059 -0.00059 -3.08202 D13 0.06785 0.00000 -0.00005 -0.00063 -0.00068 0.06718 D14 -1.58174 0.00000 0.00015 -0.00105 -0.00090 -1.58265 D15 2.55987 0.00000 0.00013 -0.00112 -0.00098 2.55888 D16 0.51625 0.00000 0.00013 -0.00102 -0.00089 0.51536 D17 1.48705 0.00000 0.00017 -0.00044 -0.00027 1.48677 D18 -0.65453 0.00000 0.00015 -0.00051 -0.00035 -0.65488 D19 -2.69815 0.00000 0.00014 -0.00040 -0.00026 -2.69841 D20 -0.00260 0.00000 -0.00001 0.00004 0.00004 -0.00257 D21 3.13195 0.00000 0.00005 0.00008 0.00013 3.13208 D22 -0.00083 0.00000 0.00002 -0.00007 -0.00005 -0.00088 D23 -3.13525 0.00000 -0.00004 -0.00011 -0.00015 -3.13540 D24 0.00406 0.00000 -0.00002 0.00006 0.00004 0.00411 D25 3.13761 0.00000 0.00003 0.00010 0.00013 3.13774 D26 -0.00857 0.00000 0.00002 -0.00003 -0.00001 -0.00858 D27 -3.13588 0.00000 0.00010 0.00014 0.00024 -3.13564 D28 0.01518 0.00000 -0.00002 -0.00010 -0.00012 0.01507 D29 -3.13625 0.00000 -0.00002 -0.00003 -0.00005 -3.13630 D30 0.95360 0.00000 0.00020 -0.00011 0.00009 0.95368 D31 3.07566 0.00000 0.00019 -0.00009 0.00010 3.07576 D32 -1.09120 0.00000 0.00019 -0.00020 -0.00001 -1.09122 D33 3.07749 0.00000 0.00021 -0.00001 0.00020 3.07769 D34 -1.08363 0.00000 0.00020 0.00002 0.00021 -1.08342 D35 1.03269 0.00000 0.00020 -0.00010 0.00010 1.03279 D36 -1.11057 0.00000 0.00022 -0.00004 0.00018 -1.11039 D37 1.01149 0.00000 0.00020 -0.00001 0.00019 1.01168 D38 3.12781 0.00000 0.00021 -0.00013 0.00008 3.12789 D39 -1.04277 0.00000 0.00003 -0.00024 -0.00022 -1.04298 D40 1.08903 0.00000 0.00003 -0.00014 -0.00012 1.08892 D41 -3.13101 0.00000 0.00003 -0.00018 -0.00015 -3.13116 D42 3.12800 0.00000 0.00002 -0.00027 -0.00024 3.12775 D43 -1.02339 0.00000 0.00002 -0.00017 -0.00014 -1.02353 D44 1.03976 0.00000 0.00002 -0.00021 -0.00018 1.03957 D45 1.02342 0.00000 0.00001 -0.00018 -0.00016 1.02325 D46 -3.12797 0.00000 0.00001 -0.00008 -0.00006 -3.12803 D47 -1.06482 0.00000 0.00001 -0.00011 -0.00010 -1.06492 D48 -0.02858 0.00000 -0.00002 0.00051 0.00049 -0.02809 D49 -3.13838 0.00000 -0.00003 0.00042 0.00039 -3.13799 D50 2.04361 0.00000 -0.00001 0.00057 0.00057 2.04418 D51 -1.06620 0.00000 -0.00001 0.00048 0.00047 -1.06573 D52 -2.13092 0.00000 0.00000 0.00047 0.00047 -2.13046 D53 1.04245 0.00000 0.00000 0.00037 0.00037 1.04282 D54 1.00715 0.00000 0.00011 -0.00006 0.00005 1.00719 D55 3.10357 0.00000 0.00009 -0.00005 0.00005 3.10362 D56 -1.08922 0.00000 0.00011 -0.00007 0.00004 -1.08918 D57 -1.13146 0.00000 0.00011 -0.00021 -0.00010 -1.13155 D58 0.96497 0.00000 0.00010 -0.00020 -0.00010 0.96487 D59 3.05537 0.00000 0.00011 -0.00022 -0.00011 3.05526 D60 3.08511 0.00000 0.00011 -0.00015 -0.00003 3.08507 D61 -1.10165 0.00000 0.00010 -0.00014 -0.00004 -1.10169 D62 0.98874 0.00000 0.00011 -0.00016 -0.00005 0.98870 D63 2.36967 0.00000 0.00004 0.00069 0.00073 2.37040 D64 -0.78751 0.00000 -0.00004 0.00050 0.00046 -0.78705 D65 -1.76452 0.00000 0.00005 0.00084 0.00089 -1.76363 D66 1.36149 0.00000 -0.00004 0.00066 0.00062 1.36211 D67 0.30964 0.00000 0.00004 0.00077 0.00081 0.31045 D68 -2.84753 0.00000 -0.00005 0.00058 0.00054 -2.84700 D69 -0.01467 0.00000 0.00001 0.00018 0.00019 -0.01448 D70 3.13761 0.00000 0.00001 0.00011 0.00011 3.13772 D71 3.10449 0.00000 0.00003 0.00015 0.00018 3.10467 D72 -0.02642 0.00000 0.00003 0.00008 0.00010 -0.02632 D73 2.83184 0.00000 0.00010 0.00026 0.00036 2.83220 D74 -0.30747 0.00000 0.00005 0.00022 0.00028 -0.30720 D75 -0.32093 0.00000 0.00010 0.00034 0.00044 -0.32049 D76 2.82295 0.00000 0.00005 0.00030 0.00036 2.82330 D77 3.13271 0.00000 -0.00004 -0.00003 -0.00007 3.13265 D78 -0.02736 0.00000 -0.00004 -0.00006 -0.00009 -0.02745 D79 -0.01115 0.00000 0.00000 0.00001 0.00001 -0.01113 D80 3.11197 0.00000 0.00001 -0.00002 -0.00001 3.11195 D81 -3.13637 0.00000 0.00006 0.00019 0.00024 -3.13612 D82 -0.00133 0.00000 0.00003 0.00004 0.00008 -0.00126 D83 0.00746 0.00000 0.00001 0.00015 0.00016 0.00763 D84 -3.14069 0.00000 -0.00001 0.00001 0.00000 -3.14069 D85 0.00729 0.00000 -0.00001 -0.00016 -0.00017 0.00712 D86 3.13920 0.00000 0.00003 -0.00004 -0.00002 3.13919 D87 -3.11608 0.00000 -0.00001 -0.00013 -0.00014 -3.11622 D88 0.01584 0.00000 0.00002 -0.00001 0.00001 0.01585 D89 3.13783 0.00000 0.00007 0.00023 0.00031 3.13814 D90 0.00034 0.00000 0.00000 0.00014 0.00015 0.00049 D91 0.00590 0.00000 0.00003 0.00012 0.00016 0.00606 D92 -3.13159 0.00000 -0.00004 0.00003 0.00000 -3.13160 D93 -3.14146 0.00000 -0.00005 -0.00008 -0.00013 -3.14159 D94 0.00331 0.00000 -0.00002 -0.00018 -0.00019 0.00311 D95 -0.00397 0.00000 0.00002 0.00001 0.00003 -0.00394 D96 3.14080 0.00000 0.00005 -0.00009 -0.00003 3.14076 D97 0.00001 0.00000 -0.00002 -0.00016 -0.00018 -0.00018 D98 -3.13500 0.00000 0.00000 -0.00002 -0.00002 -3.13502 D99 3.13842 0.00000 -0.00006 -0.00006 -0.00012 3.13830 D100 0.00341 0.00000 -0.00004 0.00008 0.00005 0.00346 D101 -3.10971 0.00000 -0.00001 -0.00003 -0.00005 -3.10976 D102 0.02731 0.00000 0.00000 0.00010 0.00010 0.02741 D103 0.00180 0.00000 -0.00001 0.00005 0.00005 0.00185 D104 3.13883 0.00000 0.00001 0.00019 0.00019 3.13902 D105 -0.02203 0.00000 -0.00001 -0.00012 -0.00013 -0.02215 D106 3.10885 0.00000 -0.00003 -0.00008 -0.00011 3.10874 D107 -3.13279 0.00000 -0.00002 -0.00021 -0.00022 -3.13301 D108 -0.00191 0.00000 -0.00004 -0.00017 -0.00021 -0.00212 D109 3.13906 0.00000 0.00006 0.00023 0.00029 3.13935 D110 -0.00053 0.00000 0.00006 0.00008 0.00014 -0.00039 D111 0.00207 0.00000 0.00005 0.00010 0.00014 0.00221 D112 -3.13753 0.00000 0.00005 -0.00005 -0.00001 -3.13753 D113 -3.14034 0.00000 -0.00007 -0.00025 -0.00032 -3.14065 D114 0.00072 0.00000 -0.00004 -0.00007 -0.00011 0.00062 D115 -0.00075 0.00000 -0.00007 -0.00010 -0.00017 -0.00092 D116 3.14031 0.00000 -0.00004 0.00008 0.00004 3.14035 D117 0.00068 0.00000 0.00003 -0.00002 0.00001 0.00069 D118 3.14112 0.00000 0.00004 0.00014 0.00018 3.14130 D119 -3.14038 0.00000 0.00000 -0.00020 -0.00020 -3.14058 D120 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00004 D121 3.13173 0.00000 0.00001 0.00019 0.00020 3.13193 D122 0.00067 0.00000 0.00003 0.00016 0.00018 0.00085 D123 -0.00873 0.00000 -0.00001 0.00003 0.00003 -0.00871 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003396 0.000006 NO RMS Displacement 0.000712 0.000004 NO Predicted change in Energy=-4.741162D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993071 7.927490 6.677793 2 9 0 -2.005603 10.813620 2.836006 3 9 0 2.411872 9.466398 -0.000149 4 8 0 1.072938 8.393209 4.472232 5 7 0 1.117432 11.170452 5.083931 6 7 0 2.152625 10.907940 5.913598 7 7 0 2.698318 12.553020 4.461371 8 7 0 -0.511472 7.358509 6.486506 9 7 0 3.790065 4.280827 11.977745 10 6 0 3.071496 11.761529 5.501762 11 6 0 1.462861 12.146540 4.226872 12 6 0 -0.104527 10.396455 5.145650 13 6 0 -0.064305 9.169130 4.193966 14 6 0 -1.365372 8.320075 4.372721 15 6 0 -1.374863 7.105023 3.433872 16 6 0 -1.499656 7.859730 5.800861 17 6 0 -2.209296 7.235312 8.040880 18 6 0 -0.890960 7.006942 7.765513 19 6 0 2.998102 4.743348 11.267657 20 6 0 0.109752 6.428656 8.681393 21 6 0 -0.108461 6.397422 10.064202 22 6 0 0.832903 5.842482 10.916155 23 6 0 2.017713 5.315537 10.389161 24 6 0 2.251628 5.348897 9.010103 25 6 0 1.300919 5.902811 8.167151 26 6 0 0.062914 9.652192 2.751766 27 6 0 1.188026 9.324145 1.997381 28 6 0 1.313486 9.797980 0.701718 29 6 0 0.353797 10.599325 0.105924 30 6 0 -0.774335 10.932702 0.847114 31 6 0 -0.898236 10.458163 2.141635 32 1 0 4.042824 11.819445 5.972307 33 1 0 0.792620 12.525631 3.468983 34 1 0 0.903167 7.945007 5.320590 35 1 0 -2.219636 8.958133 4.136614 36 1 0 -2.757818 7.021540 8.946087 37 1 0 -1.011810 6.823999 10.485972 38 1 0 0.658140 5.823832 11.985673 39 1 0 3.170419 4.940773 8.604803 40 1 0 1.475818 5.924911 7.098018 41 1 0 1.960790 8.703306 2.430190 42 1 0 0.486318 10.952464 -0.909459 43 1 0 -1.557223 11.556488 0.432750 44 1 0 -0.946095 11.045268 4.901412 45 1 0 -0.209374 10.062014 6.178080 46 1 0 -0.496104 6.482428 3.614668 47 1 0 -2.271827 6.504288 3.600430 48 1 0 -1.366264 7.427617 2.390351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905524 0.000000 3 F 8.727918 5.419674 0.000000 4 O 4.649067 4.244177 4.790269 0.000000 5 N 5.472973 3.864433 5.516090 2.844158 0.000000 6 N 5.995437 5.174102 6.092427 3.093078 1.352363 7 N 7.661589 5.272020 5.432721 4.466094 2.190496 8 N 2.553167 5.243698 7.420636 2.763740 4.376237 9 N 9.348720 12.642727 13.124767 8.979264 10.106165 10 C 7.270617 5.812204 5.997813 4.049660 2.083823 11 C 6.607778 3.967547 5.094261 3.781499 1.344105 12 C 4.097186 3.020360 5.803147 2.419278 1.447779 13 C 4.035930 2.883928 4.879593 1.404566 2.488740 14 C 2.849014 2.998192 5.890978 2.441435 3.846399 15 C 3.717267 3.809064 5.630982 2.954546 5.045982 16 C 1.733174 4.215663 7.178659 2.944162 4.280656 17 C 1.717969 6.319533 9.538925 4.984880 5.941043 18 C 2.539569 6.327185 8.789945 4.077295 5.344094 19 C 8.191444 11.531609 12.231693 7.950191 9.114991 20 C 3.986029 7.607312 9.481393 4.743863 6.036703 21 C 4.704237 8.680368 10.819513 6.053842 7.006264 22 C 6.078573 9.902431 11.609979 6.934549 7.904623 23 C 6.760511 10.171831 11.194766 6.736076 7.952107 24 C 6.292510 9.279370 9.907782 5.590118 7.112787 25 C 4.975526 7.966822 8.979876 4.461669 6.106387 26 C 5.265675 2.373768 3.622866 2.359066 2.975923 27 C 6.429500 3.622305 2.346947 2.646653 3.597308 28 C 7.599910 4.074686 1.344997 4.030883 4.596293 29 C 7.844087 3.614698 2.351691 4.944569 5.068518 30 C 6.924660 2.342199 3.608298 4.796137 4.646066 31 C 5.600836 1.354534 4.065422 3.685273 3.636946 32 H 8.071483 6.887056 6.623222 4.775934 3.125432 33 H 6.765413 3.340912 4.900589 4.261690 2.133089 34 H 4.125891 4.781531 5.735946 0.974381 3.241205 35 H 2.849214 2.276010 6.230731 3.357502 4.114339 36 H 2.453823 7.230408 10.617824 6.047442 6.866389 37 H 4.432303 8.684854 11.342954 6.555430 7.253094 38 H 6.777190 10.756855 12.649261 7.951450 8.742502 39 H 7.114945 9.724225 9.752019 5.779004 7.444474 40 H 4.915067 7.361013 7.987634 3.626232 5.630336 41 H 6.571512 4.511140 2.586954 2.248194 3.720269 42 H 8.878233 4.500828 2.596728 5.988030 6.030468 43 H 7.364228 2.555100 4.506616 5.765544 5.379246 44 H 4.131123 2.332835 6.147689 3.360671 2.075362 45 H 3.543285 3.867920 6.737671 2.709087 2.046023 46 H 4.207824 4.652325 5.516095 2.616943 5.171054 47 H 3.466391 4.384696 6.608729 3.938974 5.954909 48 H 4.612866 3.474533 4.913800 3.349075 5.237646 6 7 8 9 10 6 N 0.000000 7 N 2.261201 0.000000 8 N 4.474829 6.433262 0.000000 9 N 9.130921 11.230180 7.624241 0.000000 10 C 1.320055 1.359460 5.761420 9.920464 0.000000 11 C 2.203395 1.321577 5.650591 11.285448 2.088368 12 C 2.438462 3.602075 3.345536 9.962242 3.475250 13 C 3.300814 4.376562 2.955342 9.966889 4.273653 14 C 4.631161 5.868497 2.474236 10.036455 5.727489 15 C 5.749295 6.879478 3.182495 10.375467 6.762346 16 C 4.758514 6.437716 1.303011 8.885020 6.017385 17 C 6.086040 8.073139 2.305181 7.760168 7.404088 18 C 5.283066 7.386423 1.379663 6.861967 6.590275 19 C 8.208713 10.363704 6.481943 1.159895 9.083270 20 C 5.647832 7.875092 2.463346 5.387375 6.879063 21 C 6.533361 8.784139 3.726394 4.831161 7.726683 22 C 7.240588 9.496069 4.871085 3.508639 8.328390 23 C 7.164066 9.379929 5.079491 2.595275 8.157692 24 C 6.364048 8.531698 4.247565 3.509196 7.355440 25 C 5.554748 7.740207 2.868516 4.831905 6.675614 26 C 3.992616 4.275851 4.420315 11.307604 4.589482 27 C 4.333084 4.333343 5.186932 11.480998 4.665724 28 C 5.394429 4.862406 6.537986 12.795358 5.475997 29 C 6.087701 5.318235 7.208565 13.880616 6.152371 30 C 5.851237 5.267599 6.681819 13.746714 6.094515 31 C 4.872141 4.764955 5.351200 12.525522 5.361714 32 H 2.099319 2.151454 6.395777 9.641574 1.080854 33 H 3.231514 2.148783 6.124153 12.221313 3.147907 34 H 3.269828 5.019422 1.924720 8.128844 4.393212 35 H 5.106475 6.100405 3.316416 10.930555 6.141558 36 H 6.957913 8.971029 3.348008 7.718628 8.265094 37 H 6.899191 9.103985 4.065928 5.634813 8.117570 38 H 8.059264 10.298515 5.827869 3.491402 9.117107 39 H 6.624619 8.679701 4.887632 3.492310 7.494089 40 H 5.166381 7.237280 2.525564 5.645395 6.257821 41 H 4.126905 4.414741 4.937030 10.679905 4.474477 42 H 7.023722 6.024993 8.283260 14.883061 6.959991 43 H 6.650059 5.944114 7.440739 14.656590 6.867456 44 H 3.262736 3.968462 4.036535 10.874896 4.124862 45 H 2.522813 4.196054 2.737760 9.113383 3.756310 46 H 5.646769 6.911824 3.002533 9.651908 6.645133 47 H 6.657227 7.875958 3.486830 10.576849 7.733353 48 H 6.075237 6.861465 4.184965 11.331731 6.939552 11 12 13 14 15 11 C 0.000000 12 C 2.522629 0.000000 13 C 3.346385 1.553591 0.000000 14 C 4.760464 2.549216 1.563849 0.000000 15 C 5.839386 3.921410 2.560438 1.535538 0.000000 16 C 5.443408 2.968276 2.521283 1.506497 2.487527 17 C 7.221604 4.775483 4.810341 3.917181 4.683777 18 C 6.669178 4.355566 4.256097 3.668845 4.359690 19 C 10.331354 8.891732 8.888362 8.909154 9.277312 20 C 7.373456 5.318912 5.260940 4.931340 5.495273 21 C 8.342412 6.339120 6.491840 6.137538 6.787175 22 C 9.213279 7.410545 7.553767 7.333990 7.902708 23 C 9.216521 7.603554 7.587188 7.527952 7.942788 24 C 8.349216 6.779624 6.569087 6.589075 6.879663 25 C 7.384862 5.594424 5.321549 5.229720 5.568577 26 C 3.218317 2.512498 1.526262 2.538116 3.003422 27 C 3.607226 3.568212 2.533249 3.629083 3.681903 28 C 4.238486 4.702921 3.806515 4.778781 4.684432 29 C 4.539396 5.064589 4.351133 5.133818 5.125783 30 C 4.230983 4.383334 3.849124 4.427760 4.658657 31 C 3.574019 3.107714 2.563027 3.125281 3.624996 32 H 3.132050 4.461926 5.201459 6.637232 7.617136 33 H 1.080430 2.854729 3.539212 4.812523 5.837997 34 H 4.377483 2.656246 1.924516 2.487047 3.074849 35 H 4.871845 2.749656 2.166393 1.092077 2.154415 36 H 8.145598 5.733527 5.869396 4.953865 5.683665 37 H 8.580779 6.488809 6.781353 6.303577 7.067029 38 H 10.041076 8.262957 8.510208 8.263345 8.883009 39 H 8.602622 7.242615 6.913604 7.064248 7.216792 40 H 6.852176 5.128736 4.618490 4.608298 4.790095 41 H 3.915592 3.808676 2.725603 3.870872 3.832554 42 H 5.362962 6.109222 5.434006 6.185439 6.093548 43 H 4.885124 5.066303 4.698407 5.102407 5.371735 44 H 2.733290 1.090344 2.190417 2.807488 4.226470 45 H 3.308902 1.090301 2.180595 2.762246 4.199147 46 H 6.024492 4.221000 2.782158 2.169613 1.092030 47 H 6.795244 4.715279 3.510957 2.171446 1.092322 48 H 5.800431 4.242364 2.825065 2.173999 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431290 0.000000 18 C 2.226571 1.366011 0.000000 19 C 7.734825 6.613544 5.702076 0.000000 20 C 3.596614 2.537505 1.474678 4.227480 0.000000 21 C 4.716974 3.034699 2.503556 3.719542 1.400269 22 C 5.972969 4.411593 3.775476 2.453515 2.420890 23 C 6.316431 5.202649 4.266703 1.435381 2.792100 24 C 5.538560 4.939413 3.764835 2.453663 2.421067 25 C 4.155969 3.756742 2.486916 3.719936 1.399942 26 C 3.866720 6.243314 5.748469 10.258289 6.749360 27 C 4.882069 7.240780 6.554614 10.497528 7.363596 28 C 6.137739 8.534668 7.908646 11.833271 8.745086 29 C 6.585816 8.991638 8.551254 12.879018 9.539010 30 C 5.874424 8.214626 7.955467 12.693586 9.079867 31 C 4.528078 6.848849 6.598408 11.450975 7.747348 32 H 6.813796 8.023857 7.121658 8.899625 7.202000 33 H 5.697615 7.609285 7.193785 11.235987 8.050381 34 H 2.451834 4.194171 3.174352 7.071562 3.771449 35 H 2.120042 4.267495 4.329138 9.789841 5.699063 36 H 3.489697 1.079804 2.208874 6.611389 2.940159 37 H 4.822966 2.753475 2.729280 4.584707 2.161181 38 H 6.859509 5.076993 4.648570 2.675522 3.403646 39 H 6.179967 5.875733 4.633386 2.675717 3.404019 40 H 3.778834 4.023208 2.686630 4.593401 2.151040 41 H 4.903848 7.143141 6.282978 9.739513 6.904920 42 H 7.650980 10.059430 9.629080 13.897638 10.610895 43 H 6.518125 8.773905 8.655154 13.585473 9.854622 44 H 3.356054 5.095852 4.951181 9.787746 6.059388 45 H 2.580151 3.931915 3.509697 8.029938 4.423766 46 H 2.771915 4.805539 4.202445 8.590815 5.103102 47 H 2.697289 4.500656 4.416716 9.468867 5.611937 48 H 3.440362 5.716306 5.412509 10.249856 6.538635 21 22 23 24 25 21 C 0.000000 22 C 1.385622 0.000000 23 C 2.407631 1.399703 0.000000 24 C 2.789364 2.426818 1.399154 0.000000 25 C 2.414496 2.789212 2.407491 1.386087 0.000000 26 C 8.005912 9.042347 8.997646 7.904151 6.702009 27 C 8.678720 9.580847 9.336985 8.130936 7.055802 28 C 10.061900 10.964108 10.697419 9.471204 8.420522 29 C 10.818363 11.820246 11.680411 10.509670 9.377509 30 C 10.294022 11.396454 11.419227 10.342617 9.120825 31 C 8.937585 10.064470 10.147465 9.121518 7.867297 32 H 7.960849 8.394601 8.118528 7.369165 6.880549 33 H 9.047862 10.006322 10.068524 9.183585 8.135902 34 H 5.091195 5.977952 5.817795 4.708572 3.525860 35 H 6.793424 8.061480 8.385582 7.534566 6.162348 36 H 2.942584 4.261997 5.272438 5.281703 4.281547 37 H 1.084388 2.133401 3.385681 3.873519 3.402092 38 H 2.146796 1.083863 2.157696 3.408634 3.873049 39 H 3.873335 3.408726 2.157108 1.083978 2.147577 40 H 3.395800 3.872765 3.390666 2.142369 1.083571 41 H 8.238753 9.025966 8.650170 7.391340 6.418016 42 H 11.896361 12.887094 12.719235 11.528834 10.418610 43 H 11.021785 12.176385 12.282498 11.252223 9.997700 44 H 6.997036 8.149292 8.469319 7.717217 6.492996 45 H 5.342412 6.429631 6.724743 6.024149 4.851429 46 H 6.461732 7.448993 7.319471 6.160003 4.928524 47 H 6.817032 7.974784 8.117892 7.145708 5.829343 48 H 7.844193 8.946414 8.938296 7.825045 6.542959 26 27 28 29 30 26 C 0.000000 27 C 1.393768 0.000000 28 C 2.405801 1.385281 0.000000 29 C 2.825271 2.428917 1.384965 0.000000 30 C 2.443029 2.785935 2.380700 1.390390 0.000000 31 C 1.394868 2.378927 2.720463 2.394083 1.384314 32 H 5.559546 5.493307 6.270145 7.036481 7.089354 33 H 3.050168 3.545627 3.920350 3.900434 3.444847 34 H 3.196774 3.609277 4.993580 5.877070 5.634920 35 H 2.758542 4.040104 4.998680 5.055940 4.099833 36 H 7.297019 8.316020 9.604882 10.031510 9.210037 37 H 8.304918 9.118453 10.487287 11.129392 10.480717 38 H 10.013775 10.597120 11.981276 12.807279 12.337749 39 H 8.130935 8.173240 9.460413 10.591672 10.566269 40 H 5.897358 6.136294 7.479282 8.485190 8.319553 41 H 2.146097 1.081632 2.145910 3.402871 3.867460 42 H 3.908266 3.404929 2.147774 1.083176 2.162217 43 H 3.410135 3.868827 3.377227 2.162168 1.083383 44 H 2.753133 3.993762 4.929388 4.988516 4.059496 45 H 3.461463 4.469387 5.690286 6.121842 5.431066 46 H 3.332342 3.677943 4.769987 5.475625 5.248020 47 H 4.010055 4.742567 5.666163 5.989558 5.425319 48 H 2.668690 3.205564 3.956155 4.270475 3.875253 31 32 33 34 35 31 C 0.000000 32 H 6.398532 0.000000 33 H 2.982494 4.162830 0.000000 34 H 4.434721 5.029259 4.941941 0.000000 35 H 2.824203 7.125678 4.716615 3.490003 0.000000 36 H 7.846591 8.838100 8.538109 5.234486 5.212588 37 H 9.102088 8.418847 9.219691 5.621830 6.806447 38 H 10.991106 9.141337 10.838183 6.998768 8.928223 39 H 9.421681 7.416688 9.463649 4.995189 8.071963 40 H 7.124060 6.527042 7.563475 2.750994 5.623765 41 H 3.367019 5.156722 4.129635 3.169857 4.522475 42 H 3.386813 7.794812 4.662557 6.930517 6.063200 43 H 2.135620 7.881393 3.959761 6.556469 4.572619 44 H 2.821941 5.160957 2.695636 3.634158 2.561827 45 H 4.113921 4.605659 3.796394 2.540622 3.070389 46 H 4.258873 7.392163 6.180804 2.647124 3.061390 47 H 4.432601 8.587870 6.757565 3.887829 2.512284 48 H 3.076543 7.834334 5.640388 3.742233 2.473895 36 37 38 39 40 36 H 0.000000 37 H 2.336410 0.000000 38 H 4.726770 2.457268 0.000000 39 H 6.292063 4.957457 4.303676 0.000000 40 H 4.747803 4.298243 4.956611 2.471963 0.000000 41 H 8.218913 8.789982 10.064568 7.331146 5.453741 42 H 11.095422 12.212472 13.878646 11.570048 9.506581 43 H 9.720294 11.124802 13.085917 11.528258 9.237954 44 H 5.985995 7.000768 8.945598 8.241702 6.075261 45 H 4.837449 5.448539 7.241748 6.598417 4.560897 46 H 5.816358 6.899090 8.475833 6.381342 4.041413 47 H 5.392568 7.007179 8.908425 7.556876 5.158842 48 H 6.714089 8.125827 9.936827 8.086117 5.700674 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950437 2.518418 0.000000 44 H 4.476797 5.985536 4.539137 0.000000 45 H 4.538985 7.177054 6.087608 1.771843 0.000000 46 H 3.517331 6.435379 6.082489 4.762112 4.412112 47 H 4.911231 6.908888 6.005795 4.906182 4.853391 48 H 3.563462 5.171591 4.573428 4.423728 4.756609 46 47 48 46 H 0.000000 47 H 1.775915 0.000000 48 H 1.774687 1.771121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318571 0.0729683 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4168311491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3743759661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000413 -0.000237 0.000237 Rot= 1.000000 0.000007 -0.000007 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 6.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2368 1277. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1620 1401. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775719 A.U. after 7 cycles NFock= 7 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 0.000000422 0.000016891 0.000002717 2 9 -0.000011720 0.000005830 0.000008085 3 9 -0.000000725 0.000007945 0.000004738 4 8 -0.000005468 -0.000010848 0.000017962 5 7 -0.000050093 -0.000026052 0.000007681 6 7 -0.000000828 -0.000002904 -0.000009166 7 7 0.000053324 0.000001776 -0.000000935 8 7 -0.000023297 -0.000006771 0.000003706 9 7 -0.000018245 0.000008769 -0.000030023 10 6 0.000001654 0.000016192 -0.000019447 11 6 0.000018277 -0.000020599 0.000042581 12 6 0.000014165 -0.000013057 -0.000009297 13 6 -0.000022393 0.000010610 0.000002381 14 6 0.000000246 0.000006225 -0.000004021 15 6 0.000006967 0.000024234 -0.000000612 16 6 0.000024870 -0.000009343 0.000003930 17 6 0.000006023 -0.000010766 -0.000005021 18 6 0.000002252 0.000012248 0.000013580 19 6 0.000026270 -0.000015446 0.000050599 20 6 0.000027014 -0.000009947 -0.000018799 21 6 0.000019842 0.000000268 -0.000000577 22 6 -0.000022439 -0.000000119 -0.000009978 23 6 0.000002821 -0.000006748 0.000002461 24 6 0.000003896 0.000009861 -0.000007597 25 6 -0.000051301 0.000010636 -0.000002502 26 6 0.000022685 -0.000017335 0.000017657 27 6 0.000002105 -0.000009064 0.000010776 28 6 -0.000025323 0.000009842 -0.000020969 29 6 0.000015810 -0.000013291 -0.000004968 30 6 0.000000212 -0.000001103 -0.000013974 31 6 -0.000006787 0.000004691 0.000004690 32 1 -0.000000770 0.000003464 -0.000004297 33 1 -0.000017885 0.000015376 -0.000018121 34 1 0.000011277 0.000020964 -0.000020036 35 1 -0.000015268 0.000010057 -0.000003258 36 1 0.000008218 0.000000433 -0.000013209 37 1 0.000002413 0.000000052 0.000001036 38 1 0.000007490 -0.000004850 -0.000003292 39 1 0.000000765 -0.000006805 0.000001599 40 1 -0.000003550 0.000000580 0.000001152 41 1 -0.000000214 -0.000000248 0.000007387 42 1 -0.000002464 0.000001740 0.000012010 43 1 0.000001284 0.000003001 0.000002769 44 1 0.000003614 0.000006113 -0.000004556 45 1 0.000000472 -0.000012316 -0.000001561 46 1 0.000005409 -0.000004140 0.000002176 47 1 -0.000009986 -0.000004317 0.000001555 48 1 -0.000001041 -0.000001730 0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053324 RMS 0.000014571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040963 RMS 0.000009053 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 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= 7.33D-08 DEPred=-4.74D-09 R=-1.55D+01 Trust test=-1.55D+01 RLast= 3.36D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00178 0.00193 0.00278 0.00356 0.00433 Eigenvalues --- 0.00708 0.00782 0.00875 0.01038 0.01319 Eigenvalues --- 0.01390 0.01513 0.01676 0.01760 0.01856 Eigenvalues --- 0.01910 0.01986 0.02003 0.02059 0.02109 Eigenvalues --- 0.02133 0.02171 0.02193 0.02246 0.02273 Eigenvalues --- 0.02292 0.02391 0.02466 0.02515 0.02803 Eigenvalues --- 0.03075 0.03457 0.03663 0.04172 0.04309 Eigenvalues --- 0.04509 0.04687 0.05049 0.05100 0.05244 Eigenvalues --- 0.05379 0.05524 0.06075 0.06267 0.06729 Eigenvalues --- 0.07429 0.07638 0.08206 0.08750 0.10291 Eigenvalues --- 0.11087 0.11822 0.12451 0.12834 0.13535 Eigenvalues --- 0.13977 0.14245 0.14513 0.14710 0.14837 Eigenvalues --- 0.15327 0.15604 0.15730 0.16020 0.16308 Eigenvalues --- 0.16882 0.17690 0.18947 0.19310 0.19411 Eigenvalues --- 0.19712 0.19997 0.20696 0.21368 0.21883 Eigenvalues --- 0.22215 0.22288 0.22495 0.22782 0.23137 Eigenvalues --- 0.23816 0.24308 0.24637 0.24934 0.26188 Eigenvalues --- 0.26538 0.26869 0.28380 0.29181 0.29937 Eigenvalues --- 0.30252 0.30386 0.32035 0.32944 0.33526 Eigenvalues --- 0.34230 0.34322 0.34515 0.34652 0.34680 Eigenvalues --- 0.34857 0.35247 0.35369 0.35438 0.35567 Eigenvalues --- 0.35673 0.35681 0.35897 0.36082 0.36321 Eigenvalues --- 0.36725 0.37023 0.37491 0.38508 0.39002 Eigenvalues --- 0.40376 0.40775 0.42063 0.42463 0.43373 Eigenvalues --- 0.43598 0.44361 0.44817 0.45764 0.46407 Eigenvalues --- 0.47351 0.47988 0.48522 0.49418 0.49740 Eigenvalues --- 0.50702 0.51524 0.52666 0.54844 0.58678 Eigenvalues --- 0.59337 0.61500 1.25236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-4.33631654D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02088 0.28314 0.01591 0.35952 0.32053 Iteration 1 RMS(Cart)= 0.00072184 RMS(Int)= 0.00000017 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 3.27522 0.00000 0.00001 0.00000 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55970 0.00001 0.00002 0.00000 0.00003 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65425 0.00000 0.00002 0.00000 0.00002 2.65427 R6 1.84131 -0.00003 -0.00008 0.00000 -0.00008 1.84124 R7 2.55560 0.00000 0.00002 0.00000 0.00002 2.55562 R8 2.53999 0.00001 0.00001 0.00001 0.00001 2.54000 R9 2.73591 -0.00001 -0.00005 0.00000 -0.00005 2.73585 R10 2.49454 0.00002 0.00002 0.00000 0.00002 2.49457 R11 2.56901 -0.00003 -0.00004 0.00000 -0.00004 2.56896 R12 2.49742 0.00003 0.00005 -0.00001 0.00004 2.49746 R13 2.46233 -0.00001 -0.00003 0.00000 -0.00003 2.46230 R14 2.60719 -0.00001 -0.00002 0.00001 -0.00002 2.60717 R15 2.19188 -0.00003 -0.00003 0.00000 -0.00003 2.19185 R16 2.04252 0.00000 -0.00001 0.00000 -0.00001 2.04251 R17 2.04172 0.00003 0.00008 0.00000 0.00008 2.04180 R18 2.93586 -0.00003 -0.00006 -0.00002 -0.00008 2.93578 R19 2.06045 0.00000 0.00001 0.00001 0.00002 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95525 -0.00002 -0.00006 0.00001 -0.00005 2.95519 R22 2.88422 -0.00003 -0.00008 0.00000 -0.00009 2.88413 R23 2.90175 -0.00001 -0.00004 0.00000 -0.00004 2.90171 R24 2.84687 0.00000 -0.00001 -0.00001 -0.00001 2.84685 R25 2.06373 0.00002 0.00004 -0.00001 0.00003 2.06376 R26 2.06364 0.00001 0.00002 0.00000 0.00002 2.06366 R27 2.06419 0.00001 0.00003 0.00000 0.00003 2.06422 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58139 -0.00001 -0.00002 0.00000 -0.00003 2.58136 R30 2.04053 -0.00002 -0.00004 0.00000 -0.00004 2.04050 R31 2.78674 -0.00001 -0.00002 0.00000 -0.00002 2.78671 R32 2.71248 0.00002 0.00004 0.00000 0.00005 2.71252 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64551 -0.00004 -0.00010 0.00000 -0.00010 2.64541 R35 2.61845 -0.00001 -0.00003 -0.00001 -0.00004 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00000 0.00001 0.00002 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64402 0.00002 0.00002 0.00000 0.00002 2.64404 R40 2.61932 0.00002 0.00005 0.00001 0.00005 2.61938 R41 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63384 -0.00001 -0.00001 0.00000 -0.00002 2.63382 R44 2.63592 0.00001 0.00004 0.00000 0.00004 2.63596 R45 2.61780 0.00001 0.00003 0.00000 0.00003 2.61783 R46 2.04399 0.00000 0.00001 0.00000 0.00000 2.04399 R47 2.61720 -0.00002 -0.00006 0.00000 -0.00005 2.61715 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04691 -0.00001 -0.00003 0.00000 -0.00003 2.04688 R50 2.61597 0.00001 0.00001 0.00000 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56338 -0.00001 -0.00003 0.00000 -0.00002 1.56336 A2 1.86035 0.00000 0.00006 0.00000 0.00006 1.86042 A3 1.91286 -0.00003 -0.00006 -0.00001 -0.00007 1.91279 A4 2.11314 0.00001 0.00006 0.00001 0.00007 2.11321 A5 2.25535 0.00001 -0.00003 0.00000 -0.00004 2.25531 A6 1.78842 0.00001 0.00002 0.00000 0.00002 1.78844 A7 1.78579 -0.00002 -0.00006 0.00000 -0.00005 1.78573 A8 1.95760 0.00001 0.00000 0.00000 0.00001 1.95761 A9 2.00883 0.00001 0.00004 0.00000 0.00004 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A11 2.15156 -0.00001 -0.00005 0.00000 -0.00005 2.15151 A12 1.92886 0.00002 0.00006 0.00000 0.00007 1.92893 A13 2.14440 -0.00001 -0.00003 0.00000 -0.00002 2.14438 A14 2.20989 -0.00001 -0.00004 -0.00001 -0.00004 2.20985 A15 1.95452 -0.00002 -0.00004 0.00001 -0.00003 1.95449 A16 1.90052 0.00000 -0.00007 0.00000 -0.00007 1.90045 A17 1.86034 0.00001 0.00012 0.00000 0.00012 1.86046 A18 1.93142 0.00001 -0.00001 0.00001 0.00000 1.93142 A19 1.91795 -0.00001 -0.00006 -0.00002 -0.00008 1.91787 A20 1.89697 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-3.10973 D102 0.02741 0.00000 -0.00008 -0.00002 -0.00010 0.02731 D103 0.00185 0.00000 -0.00004 -0.00002 -0.00006 0.00179 D104 3.13902 0.00000 -0.00017 -0.00001 -0.00019 3.13883 D105 -0.02215 0.00000 0.00011 0.00001 0.00012 -0.02203 D106 3.10874 0.00000 0.00007 0.00002 0.00009 3.10883 D107 -3.13301 0.00000 0.00020 0.00000 0.00021 -3.13280 D108 -0.00212 0.00000 0.00016 0.00002 0.00018 -0.00194 D109 3.13935 -0.00001 -0.00026 0.00003 -0.00024 3.13912 D110 -0.00039 0.00000 -0.00009 0.00001 -0.00008 -0.00047 D111 0.00221 0.00000 -0.00013 0.00002 -0.00011 0.00211 D112 -3.13753 0.00000 0.00004 0.00000 0.00005 -3.13748 D113 -3.14065 0.00001 0.00028 -0.00002 0.00026 -3.14040 D114 0.00062 0.00000 0.00009 -0.00002 0.00007 0.00069 D115 -0.00092 0.00000 0.00010 0.00000 0.00010 -0.00081 D116 3.14035 0.00000 -0.00008 0.00000 -0.00008 3.14027 D117 0.00069 0.00000 0.00002 0.00000 0.00001 0.00070 D118 3.14130 0.00000 -0.00015 0.00000 -0.00015 3.14116 D119 -3.14058 0.00001 0.00020 0.00000 0.00020 -3.14038 D120 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D121 3.13193 0.00000 -0.00019 0.00000 -0.00019 3.13174 D122 0.00085 0.00000 -0.00015 -0.00001 -0.00016 0.00069 D123 -0.00871 0.00000 -0.00003 0.00000 -0.00003 -0.00874 D124 -3.13978 0.00000 0.00001 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003450 0.000006 NO RMS Displacement 0.000722 0.000004 NO Predicted change in Energy=-7.637267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.928252 6.677959 2 9 0 -2.006141 10.812815 2.835741 3 9 0 2.412784 9.468071 0.000649 4 8 0 1.072927 8.393313 4.472254 5 7 0 1.117138 11.170482 5.083953 6 7 0 2.152924 10.907337 5.912699 7 7 0 2.697956 12.553011 4.460872 8 7 0 -0.511534 7.358195 6.486439 9 7 0 3.790100 4.280792 11.977675 10 6 0 3.071678 11.760943 5.500598 11 6 0 1.462198 12.146931 4.227145 12 6 0 -0.104713 10.396371 5.145724 13 6 0 -0.064395 9.169140 4.193995 14 6 0 -1.365333 8.319921 4.372668 15 6 0 -1.374367 7.104789 3.433951 16 6 0 -1.499589 7.859692 5.800840 17 6 0 -2.209214 7.235840 8.040996 18 6 0 -0.890991 7.007005 7.765551 19 6 0 2.997968 4.743229 11.267745 20 6 0 0.109635 6.428533 8.681388 21 6 0 -0.108254 6.397948 10.064264 22 6 0 0.833009 5.842881 10.916210 23 6 0 2.017530 5.315295 10.389184 24 6 0 2.251113 5.348021 9.010041 25 6 0 1.300369 5.901920 8.167073 26 6 0 0.062921 9.652257 2.751871 27 6 0 1.188405 9.324843 1.997782 28 6 0 1.313908 9.798801 0.702150 29 6 0 0.353908 10.599539 0.106107 30 6 0 -0.774592 10.932308 0.847017 31 6 0 -0.898510 10.457783 2.141548 32 1 0 4.043345 11.818473 5.970481 33 1 0 0.791433 12.526635 3.469963 34 1 0 0.903422 7.945387 5.320763 35 1 0 -2.219743 8.957763 4.136422 36 1 0 -2.757706 7.022296 8.946251 37 1 0 -1.011303 6.825122 10.486076 38 1 0 0.658513 5.824687 11.985775 39 1 0 3.169640 4.939334 8.604703 40 1 0 1.475002 5.923519 7.097887 41 1 0 1.961435 8.704514 2.430852 42 1 0 0.486515 10.952845 -0.909190 43 1 0 -1.557681 11.555728 0.432486 44 1 0 -0.946320 11.045158 4.901504 45 1 0 -0.209541 10.061780 6.178114 46 1 0 -0.495511 6.482393 3.615033 47 1 0 -2.271254 6.503868 3.600355 48 1 0 -1.365577 7.427246 2.390393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904790 0.000000 3 F 8.728034 5.419685 0.000000 4 O 4.648881 4.244152 4.790154 0.000000 5 N 5.472207 3.864874 5.515150 2.844081 0.000000 6 N 5.994975 5.174401 6.090267 3.092183 1.352375 7 N 7.660896 5.272368 5.430633 4.465864 2.190571 8 N 2.553166 5.243648 7.420828 2.763861 4.376423 9 N 9.348774 12.642732 13.124557 8.979265 10.106233 10 C 7.270103 5.812457 5.995069 4.048880 2.083858 11 C 6.606916 3.968028 5.093444 3.781701 1.344112 12 C 4.096436 3.020741 5.802701 2.419223 1.447751 13 C 4.035570 2.883903 4.879542 1.404577 2.488657 14 C 2.848971 2.997882 5.891262 2.441396 3.846334 15 C 3.717690 3.808733 5.631623 2.954253 5.045786 16 C 1.733181 4.215370 7.178842 2.944101 4.280482 17 C 1.717969 6.319072 9.539020 4.984788 5.940550 18 C 2.539573 6.326987 8.790078 4.077331 5.343977 19 C 8.191496 11.531681 12.231682 7.950321 9.115174 20 C 3.986025 7.607235 9.481483 4.743954 6.036777 21 C 4.704241 8.680125 10.819318 6.053697 7.005867 22 C 6.078558 9.902273 11.609788 6.934467 7.904384 23 C 6.760533 10.171880 11.194795 6.736210 7.952320 24 C 6.292497 9.279556 9.908082 5.590477 7.113446 25 C 4.975475 7.966994 8.980278 4.462113 6.107123 26 C 5.265378 2.373805 3.622844 2.358976 2.975733 27 C 6.429429 3.622342 2.346947 2.646525 3.596652 28 C 7.599839 4.074698 1.344996 4.030775 4.595696 29 C 7.843846 3.614723 2.351661 4.944458 5.068278 30 C 6.924231 2.342224 3.608281 4.796057 4.646180 31 C 5.600347 1.354548 4.065420 3.685212 3.637103 32 H 8.071098 6.887251 6.619820 4.774913 3.125462 33 H 6.764413 3.341533 4.900993 4.262415 2.133119 34 H 4.125935 4.781531 5.735883 0.974340 3.240832 35 H 2.849039 2.275657 6.230999 3.357538 4.114452 36 H 2.453815 7.229884 10.617890 6.047321 6.865800 37 H 4.432296 8.684412 11.342562 6.555096 7.252265 38 H 6.777202 10.756622 12.648911 7.951262 8.742025 39 H 7.114946 9.724577 9.752540 5.779560 7.445512 40 H 4.914991 7.361349 7.988371 3.627051 5.631573 41 H 6.571576 4.511156 2.587010 2.248025 3.719244 42 H 8.878012 4.500828 2.596704 5.987907 6.030159 43 H 7.363713 2.555127 4.506594 5.765474 5.379518 44 H 4.130284 2.333363 6.147289 3.360639 2.075296 45 H 3.542413 3.868240 6.737221 2.708960 2.046090 46 H 4.208184 4.652081 5.516904 2.616570 5.170739 47 H 3.467167 4.384284 6.609432 3.938750 5.954792 48 H 4.613274 3.474296 4.914454 3.348690 5.237456 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474922 6.433496 0.000000 9 N 9.131011 11.230525 7.624180 0.000000 10 C 1.320068 1.359437 5.761552 9.920751 0.000000 11 C 2.203358 1.321601 5.650843 11.285653 2.088323 12 C 2.438496 3.602093 3.345674 9.962199 3.475263 13 C 3.300269 4.376345 2.955462 9.966882 4.273126 14 C 4.630826 5.868317 2.474251 10.036393 5.727122 15 C 5.748508 6.879063 3.182198 10.375061 6.761517 16 C 4.758309 6.437558 1.302996 8.884965 6.017174 17 C 6.085867 8.072788 2.305153 7.760252 7.403917 18 C 5.283092 7.386448 1.379655 6.861985 6.590347 19 C 8.208949 10.364180 6.481939 1.159879 9.083707 20 C 5.648040 7.875366 2.463315 5.387404 6.879369 21 C 6.533224 8.783941 3.726331 4.831216 7.726625 22 C 7.240581 9.496065 4.871021 3.508734 8.328502 23 C 7.164368 9.380425 5.079470 2.595285 8.158178 24 C 6.364680 8.532671 4.247538 3.509175 7.356295 25 C 5.555470 7.741200 2.868494 4.831925 6.676509 26 C 3.991763 4.275333 4.420376 11.307517 4.588537 27 C 4.331415 4.332046 5.187055 11.480833 4.663799 28 C 5.392830 4.860993 6.538103 12.795209 5.474017 29 C 6.086683 5.317386 7.208602 13.880493 6.151070 30 C 5.850821 5.267373 6.681809 13.746658 6.093951 31 C 4.871850 4.764852 5.351194 12.525480 5.361328 32 H 2.099333 2.151403 6.395875 9.641947 1.080850 33 H 3.231523 2.148820 6.124510 12.221582 3.147900 34 H 3.268760 5.018961 1.925019 8.128753 4.392282 35 H 5.106488 6.100397 3.316501 10.930577 6.141493 36 H 6.957749 8.970601 3.347953 7.718752 8.264927 37 H 6.898738 9.103317 4.065836 5.634886 8.117145 38 H 8.059085 10.298244 5.827808 3.491492 9.117018 39 H 6.625531 8.681123 4.887634 3.492218 7.495293 40 H 5.167464 7.238759 2.525567 5.645401 6.259091 41 H 4.124604 4.412978 4.937200 10.679661 4.471883 42 H 7.022618 6.024000 8.283293 14.882918 6.958554 43 H 6.649943 5.944150 7.440703 14.656563 6.867229 44 H 3.262947 3.968441 4.036676 10.874856 4.124993 45 H 2.523222 4.196270 2.737817 9.113279 3.756671 46 H 5.645672 6.911301 3.002043 9.651284 6.644042 47 H 6.656638 7.875638 3.486541 10.576462 7.732702 48 H 6.074333 6.860951 4.184704 11.331246 6.938554 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346465 1.553548 0.000000 14 C 4.760474 2.549201 1.563821 0.000000 15 C 5.839388 3.921314 2.560320 1.535519 0.000000 16 C 5.443264 2.968097 2.521188 1.506490 2.487514 17 C 7.221048 4.774985 4.810126 3.917141 4.683909 18 C 6.669081 4.355402 4.256066 3.668842 4.359584 19 C 10.331672 8.891782 8.888459 8.909165 9.276994 20 C 7.373587 5.318891 5.260979 4.931323 5.495014 21 C 8.342007 6.338725 6.491648 6.137467 6.787026 22 C 9.213062 7.410270 7.553642 7.333920 7.902476 23 C 9.216852 7.603625 7.587285 7.527948 7.942450 24 C 8.350069 6.780022 6.569385 6.589089 6.879180 25 C 7.385755 5.594899 5.321903 5.229742 5.568084 26 C 3.218355 2.512438 1.526216 2.538112 3.003435 27 C 3.606827 3.567894 2.533200 3.629260 3.682258 28 C 4.238077 4.702651 3.806465 4.778924 4.684790 29 C 4.539348 5.064519 4.351075 5.133809 5.125891 30 C 4.231288 4.383475 3.849078 4.427613 4.658525 31 C 3.574336 3.107887 2.562984 3.125104 3.624819 32 H 3.132000 4.461948 5.200807 6.636766 7.616062 33 H 1.080474 2.854694 3.539695 4.812791 5.838527 34 H 4.377351 2.655993 1.924538 2.487249 3.074896 35 H 4.871931 2.749843 2.166453 1.092095 2.154446 36 H 8.144902 5.732954 5.869140 4.953806 5.683827 37 H 8.579864 6.488072 6.780954 6.303453 7.067000 38 H 10.040568 8.262512 8.509982 8.263264 8.882846 39 H 8.603942 7.243285 6.914086 7.064309 7.216223 40 H 6.853625 5.129605 4.619133 4.608369 4.789440 41 H 3.914861 3.808134 2.725535 3.871169 3.833132 42 H 5.362811 6.109108 5.433931 6.185439 6.093709 43 H 4.885553 5.066541 4.698367 5.102203 5.371522 44 H 2.733061 1.090353 2.190389 2.807518 4.226517 45 H 3.308903 1.090306 2.180505 2.762166 4.198934 46 H 6.024475 4.220778 2.782026 2.169588 1.092042 47 H 6.795270 4.715257 3.510884 2.171454 1.092338 48 H 5.800464 4.242326 2.824933 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734818 6.613604 5.702109 0.000000 20 C 3.596577 2.537499 1.474666 4.227525 0.000000 21 C 4.716915 3.034750 2.503540 3.719553 1.400271 22 C 5.972901 4.411611 3.775449 2.453540 2.420886 23 C 6.316405 5.202676 4.266711 1.435406 2.792119 24 C 5.538522 4.939374 3.764811 2.453731 2.421043 25 C 4.155922 3.756648 2.486864 3.720024 1.399889 26 C 3.866645 6.243117 5.748416 10.258322 6.749352 27 C 4.882134 7.240730 6.554648 10.497520 7.363623 28 C 6.137797 8.534624 7.908687 11.833286 8.745125 29 C 6.585758 8.991470 8.551208 12.879037 9.538994 30 C 5.874262 8.214338 7.955354 12.693640 9.079824 31 C 4.527891 6.848529 6.598282 11.451032 7.747303 32 H 6.813578 8.023842 7.121809 8.900163 7.202398 33 H 5.697555 7.608596 7.193673 11.236352 8.050506 34 H 2.451995 4.194237 3.174502 7.071601 3.771570 35 H 2.120064 4.267414 4.329158 9.789922 5.699098 36 H 3.489656 1.079783 2.208826 6.611450 2.940128 37 H 4.822882 2.753560 2.729251 4.584707 2.161176 38 H 6.859450 5.077055 4.648562 2.675476 3.403656 39 H 6.179954 5.875693 4.633375 2.675766 3.404002 40 H 3.778794 4.023068 2.686566 4.593498 2.150986 41 H 4.904002 7.143180 6.283063 9.739449 6.904958 42 H 7.650929 10.059270 9.629034 13.897643 10.610873 43 H 6.517921 8.773560 8.655010 13.585541 9.854565 44 H 3.355907 5.095313 4.951010 9.787785 6.059355 45 H 2.579875 3.931280 3.509413 8.029910 4.423657 46 H 2.771801 4.805581 4.202193 8.590291 5.102652 47 H 2.697380 4.500991 4.416688 9.468549 5.611702 48 H 3.440366 5.716438 5.412407 10.249480 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407627 1.399711 0.000000 24 C 2.789327 2.426805 1.399166 0.000000 25 C 2.414456 2.789205 2.407535 1.386114 0.000000 26 C 8.005681 9.042169 8.997682 7.904386 6.702292 27 C 8.678489 9.580643 9.336998 8.131189 7.056138 28 C 10.061686 10.963922 10.697454 9.471475 8.420863 29 C 10.818127 11.820054 11.680434 10.509894 9.377771 30 C 10.293788 11.396285 11.419270 10.342829 9.121046 31 C 8.937348 10.064302 10.147510 9.121731 7.867522 32 H 7.960963 8.394891 8.119124 7.370058 6.881463 33 H 9.047378 10.006043 10.068880 9.184531 8.136873 34 H 5.091057 5.977835 5.817861 4.708858 3.526302 35 H 6.793405 8.061471 8.385647 7.534650 6.162427 36 H 2.942679 4.262041 5.272455 5.281622 4.281394 37 H 1.084388 2.133377 3.385674 3.873481 3.402043 38 H 2.146803 1.083858 2.157663 3.408604 3.873039 39 H 3.873302 3.408710 2.157099 1.083982 2.147619 40 H 3.395758 3.872757 3.390708 2.142400 1.083569 41 H 8.238498 9.025718 8.650144 7.391595 6.418393 42 H 11.896115 12.886888 12.719246 11.529050 10.418865 43 H 11.021556 12.176227 12.282547 11.252421 9.997891 44 H 6.996643 8.149011 8.469377 7.717578 6.493415 45 H 5.341919 6.429275 6.724736 6.024463 4.851827 46 H 6.461400 7.448566 7.318922 6.159290 4.927799 47 H 6.817031 7.974653 8.117547 7.145102 5.828700 48 H 7.844018 8.946147 8.937919 7.824535 6.542470 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384319 32 H 5.558391 5.491011 6.267712 7.034815 7.088560 33 H 3.050973 3.546318 3.921078 3.901366 3.445890 34 H 3.196726 3.609199 4.993518 5.877000 5.634877 35 H 2.758598 4.040297 4.998826 5.055942 4.099692 36 H 7.296779 8.315933 9.604802 10.031299 9.209698 37 H 8.304491 9.118029 10.486876 11.128961 10.480289 38 H 10.013491 10.596786 11.980956 12.806971 12.337484 39 H 8.131358 8.173701 9.460892 10.592091 10.566664 40 H 5.897908 6.136955 7.479920 8.485694 8.319977 41 H 2.146072 1.081635 2.145964 3.402896 3.867486 42 H 3.908239 3.404927 2.147747 1.083161 2.162192 43 H 3.410147 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993511 4.929159 4.988487 4.059691 45 H 3.461370 4.469060 5.690011 6.121758 5.431178 46 H 3.332407 3.678396 4.770476 5.475853 5.248004 47 H 4.010069 4.742930 5.666530 5.989639 5.425122 48 H 2.668697 3.205907 3.956523 4.270601 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397979 0.000000 33 H 2.983411 4.162813 0.000000 34 H 4.434693 5.028126 4.942250 0.000000 35 H 2.824047 7.125567 4.716800 3.490234 0.000000 36 H 7.846220 8.838145 8.537205 5.234512 5.212475 37 H 9.101653 8.418647 9.218619 5.621532 6.806364 38 H 10.990846 9.141461 10.837565 6.998552 8.928206 39 H 9.422074 7.417886 9.465123 4.995634 8.072097 40 H 7.124493 6.528240 7.565067 2.751876 5.623882 41 H 3.367036 5.153646 4.130044 3.169740 4.522760 42 H 3.386795 7.792960 4.663344 6.930435 6.063200 43 H 2.135623 7.880985 3.960716 6.556435 4.572406 44 H 2.822172 5.161151 2.695156 3.633993 2.562065 45 H 4.114044 4.606095 3.796253 2.540248 3.070550 46 H 4.258790 7.390745 6.181435 2.647051 3.061418 47 H 4.432380 8.587007 6.758016 3.887975 2.512294 48 H 3.076398 7.833028 5.641093 3.742177 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726893 2.457285 0.000000 39 H 6.291964 4.957423 4.303633 0.000000 40 H 4.747586 4.298187 4.956598 2.472026 0.000000 41 H 8.218916 8.789534 10.064172 7.331628 5.454518 42 H 11.095220 12.212028 13.878318 11.570464 9.507077 43 H 9.719890 11.124380 13.085673 11.528632 9.238318 44 H 5.985359 7.000026 8.945149 8.242323 6.076025 45 H 4.836755 5.447689 7.241229 6.598989 4.561674 46 H 5.816435 6.898894 8.475475 6.380531 4.040487 47 H 5.392959 7.007413 8.908428 7.556096 5.157903 48 H 6.714259 8.125770 9.936623 8.085514 5.700051 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476357 5.985458 4.539446 0.000000 45 H 4.538422 7.176933 6.087824 1.771893 0.000000 46 H 3.518052 6.435675 6.082396 4.762044 4.411709 47 H 4.911847 6.909029 6.005487 4.906298 4.853272 48 H 3.563995 5.171783 4.573255 4.423883 4.756471 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318837 0.0729698 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4655431009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4230864455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000247 0.000229 -0.000224 Rot= 1.000000 -0.000007 0.000006 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3658 3508. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3669 3668. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 0.000001698 0.000001163 2 9 0.000000588 0.000001858 0.000001211 3 9 -0.000001455 -0.000000525 -0.000000732 4 8 -0.000000395 -0.000000131 -0.000000998 5 7 0.000002207 0.000000038 -0.000000359 6 7 0.000002041 -0.000001245 0.000000351 7 7 0.000001718 -0.000001519 -0.000000157 8 7 -0.000000534 0.000000503 0.000000385 9 7 0.000000617 -0.000003540 -0.000001477 10 6 0.000001913 -0.000002546 -0.000001112 11 6 0.000001671 0.000000130 -0.000000287 12 6 0.000000634 0.000000348 0.000000696 13 6 0.000000346 0.000000190 0.000000155 14 6 -0.000000309 0.000001247 0.000000516 15 6 -0.000001459 0.000001291 0.000000632 16 6 -0.000000252 0.000000906 0.000000658 17 6 -0.000000234 0.000001587 0.000001045 18 6 0.000000130 0.000000505 -0.000000192 19 6 -0.000000159 -0.000002258 -0.000001554 20 6 0.000000081 -0.000000605 0.000000548 21 6 0.000000535 -0.000000151 -0.000001388 22 6 0.000001654 -0.000001594 -0.000000499 23 6 -0.000001433 -0.000001346 -0.000001345 24 6 -0.000000871 -0.000001563 -0.000001384 25 6 -0.000000579 -0.000000926 -0.000000294 26 6 -0.000001011 0.000000561 -0.000000086 27 6 -0.000001107 -0.000000017 -0.000000378 28 6 -0.000000982 -0.000000178 0.000000061 29 6 -0.000001128 0.000000978 0.000000389 30 6 -0.000000051 0.000001294 0.000000575 31 6 -0.000000196 0.000000993 0.000001110 32 1 0.000002161 -0.000002365 -0.000000961 33 1 0.000001752 -0.000000230 0.000000306 34 1 -0.000000515 -0.000000391 -0.000000032 35 1 -0.000000194 0.000002245 0.000000889 36 1 0.000000538 0.000001510 0.000001097 37 1 0.000000863 0.000000191 0.000000253 38 1 0.000001099 -0.000001094 -0.000000547 39 1 -0.000001109 -0.000002198 -0.000001457 40 1 -0.000001099 -0.000000915 -0.000000643 41 1 -0.000001010 -0.000000806 -0.000000519 42 1 -0.000001049 0.000000726 0.000000157 43 1 -0.000000099 0.000001871 0.000001158 44 1 0.000001276 0.000000723 0.000000854 45 1 0.000001304 0.000000428 0.000000751 46 1 -0.000002153 0.000000743 -0.000000034 47 1 -0.000002104 0.000001956 0.000000874 48 1 -0.000001909 0.000001625 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001078 RMS 0.000000206 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 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= -7.59D-08 DEPred=-7.64D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 3.43D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00015 0.00233 0.00292 0.00387 0.00492 Eigenvalues --- 0.00737 0.00807 0.00890 0.01015 0.01365 Eigenvalues --- 0.01394 0.01653 0.01718 0.01781 0.01839 Eigenvalues --- 0.01973 0.02021 0.02031 0.02083 0.02144 Eigenvalues --- 0.02148 0.02184 0.02237 0.02270 0.02280 Eigenvalues --- 0.02431 0.02495 0.02528 0.02636 0.02822 Eigenvalues --- 0.02994 0.03511 0.03786 0.04144 0.04587 Eigenvalues --- 0.04669 0.04895 0.04929 0.05111 0.05162 Eigenvalues --- 0.05342 0.05431 0.05863 0.06592 0.06924 Eigenvalues --- 0.07364 0.08033 0.08571 0.08930 0.09332 Eigenvalues --- 0.11068 0.11899 0.12203 0.12684 0.13513 Eigenvalues --- 0.14053 0.14145 0.14683 0.14753 0.14921 Eigenvalues --- 0.15125 0.15298 0.15727 0.16042 0.16408 Eigenvalues --- 0.16942 0.17646 0.19139 0.19413 0.19783 Eigenvalues --- 0.19978 0.20264 0.20895 0.21384 0.21696 Eigenvalues --- 0.22001 0.22475 0.22497 0.23137 0.23220 Eigenvalues --- 0.23742 0.24271 0.24730 0.24832 0.26349 Eigenvalues --- 0.26896 0.27712 0.27920 0.29160 0.29377 Eigenvalues --- 0.30705 0.31354 0.32157 0.32710 0.33691 Eigenvalues --- 0.33954 0.34363 0.34515 0.34679 0.34693 Eigenvalues --- 0.35132 0.35208 0.35412 0.35555 0.35570 Eigenvalues --- 0.35647 0.35742 0.35944 0.36024 0.36196 Eigenvalues --- 0.36601 0.36763 0.38124 0.38291 0.39179 Eigenvalues --- 0.40477 0.41456 0.41761 0.42455 0.43495 Eigenvalues --- 0.44335 0.44713 0.45468 0.46522 0.47132 Eigenvalues --- 0.48094 0.48478 0.49200 0.49815 0.50107 Eigenvalues --- 0.50734 0.52034 0.53287 0.56421 0.59051 Eigenvalues --- 0.59946 0.63525 1.26810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-1.90638014D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.94359 0.00190 0.02586 0.00213 0.02651 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 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0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00001 0.00001 -3.10972 D102 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02204 D106 3.10883 0.00000 0.00000 -0.00001 -0.00001 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.741814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992861 7.928249 6.677959 2 9 0 -2.006140 10.812813 2.835740 3 9 0 2.412793 9.468077 0.000656 4 8 0 1.072934 8.393318 4.472253 5 7 0 1.117128 11.170494 5.083943 6 7 0 2.152922 10.907356 5.912683 7 7 0 2.697934 12.553030 4.460849 8 7 0 -0.511527 7.358199 6.486445 9 7 0 3.790084 4.280748 11.977676 10 6 0 3.071668 11.760965 5.500572 11 6 0 1.462176 12.146944 4.227132 12 6 0 -0.104716 10.396373 5.145723 13 6 0 -0.064392 9.169140 4.193996 14 6 0 -1.365326 8.319919 4.372670 15 6 0 -1.374359 7.104786 3.433955 16 6 0 -1.499582 7.859691 5.800843 17 6 0 -2.209208 7.235844 8.041000 18 6 0 -0.890985 7.007012 7.765557 19 6 0 2.997957 4.743198 11.267749 20 6 0 0.109638 6.428535 8.681395 21 6 0 -0.108246 6.397960 10.064271 22 6 0 0.833012 5.842882 10.916217 23 6 0 2.017522 5.315277 10.389190 24 6 0 2.251102 5.347995 9.010046 25 6 0 1.300363 5.901904 8.167079 26 6 0 0.062921 9.652254 2.751870 27 6 0 1.188406 9.324841 1.997783 28 6 0 1.313914 9.798802 0.702154 29 6 0 0.353916 10.599544 0.106110 30 6 0 -0.774587 10.932310 0.847018 31 6 0 -0.898508 10.457780 2.141548 32 1 0 4.043338 11.818502 5.970448 33 1 0 0.791403 12.526641 3.469953 34 1 0 0.903433 7.945395 5.320765 35 1 0 -2.219736 8.957761 4.136422 36 1 0 -2.757700 7.022301 8.946255 37 1 0 -1.011287 6.825149 10.486082 38 1 0 0.658520 5.824696 11.985783 39 1 0 3.169622 4.939293 8.604708 40 1 0 1.474992 5.923498 7.097893 41 1 0 1.961435 8.704511 2.430854 42 1 0 0.486526 10.952854 -0.909185 43 1 0 -1.557674 11.555731 0.432487 44 1 0 -0.946330 11.045152 4.901505 45 1 0 -0.209536 10.061785 6.178115 46 1 0 -0.495501 6.482392 3.615032 47 1 0 -2.271243 6.503862 3.600364 48 1 0 -1.365575 7.427244 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904791 0.000000 3 F 8.728032 5.419685 0.000000 4 O 4.648883 4.244153 4.790148 0.000000 5 N 5.472207 3.864863 5.515141 2.844086 0.000000 6 N 5.994982 5.174391 6.090249 3.092184 1.352376 7 N 7.660896 5.272348 5.430614 4.465866 2.190570 8 N 2.553166 5.243651 7.420828 2.763866 4.376428 9 N 9.348776 12.642748 13.124570 8.979282 10.106277 10 C 7.270107 5.812440 5.995042 4.048879 2.083857 11 C 6.606913 3.968009 5.093437 3.781706 1.344112 12 C 4.096433 3.020738 5.802698 2.419225 1.447752 13 C 4.035569 2.883905 4.879540 1.404577 2.488658 14 C 2.848970 2.997886 5.891262 2.441397 3.846332 15 C 3.717688 3.808737 5.631626 2.954255 5.045786 16 C 1.733181 4.215373 7.178841 2.944104 4.280483 17 C 1.717969 6.319072 9.539019 4.984792 5.940553 18 C 2.539573 6.326989 8.790078 4.077336 5.343983 19 C 8.191497 11.531696 12.231693 7.950337 9.115213 20 C 3.986025 7.607240 9.481486 4.743963 6.036793 21 C 4.704242 8.680127 10.819317 6.053701 7.005875 22 C 6.078560 9.902279 11.609791 6.934476 7.904404 23 C 6.760532 10.171891 11.194804 6.736224 7.952353 24 C 6.292494 9.279569 9.908094 5.590495 7.113485 25 C 4.975472 7.967005 8.980288 4.462130 6.107155 26 C 5.265375 2.373805 3.622844 2.358975 2.975730 27 C 6.429425 3.622342 2.346947 2.646520 3.596651 28 C 7.599837 4.074698 1.344996 4.030770 4.595687 29 C 7.843847 3.614723 2.351662 4.944454 5.068264 30 C 6.924233 2.342225 3.608282 4.796055 4.646165 31 C 5.600346 1.354548 4.065421 3.685211 3.637093 32 H 8.071105 6.887234 6.619788 4.774910 3.125461 33 H 6.764404 3.341509 4.900994 4.262420 2.133118 34 H 4.125939 4.781533 5.735878 0.974340 3.240836 35 H 2.849040 2.275657 6.230996 3.357537 4.114444 36 H 2.453816 7.229885 10.617889 6.047325 6.865804 37 H 4.432298 8.684408 11.342555 6.555095 7.252260 38 H 6.777205 10.756626 12.648912 7.951269 8.742040 39 H 7.114943 9.724595 9.752558 5.779582 7.445561 40 H 4.914986 7.361361 7.988385 3.627071 5.631610 41 H 6.571570 4.511156 2.587010 2.248018 3.719249 42 H 8.878013 4.500828 2.596705 5.987902 6.030142 43 H 7.363716 2.555127 4.506594 5.765472 5.379500 44 H 4.130274 2.333360 6.147292 3.360640 2.075296 45 H 3.542417 3.868243 6.737218 2.708962 2.046091 46 H 4.208187 4.652083 5.516902 2.616573 5.170742 47 H 3.467161 4.384289 6.609438 3.938751 5.954790 48 H 4.613269 3.474297 4.914462 3.348694 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474931 6.433502 0.000000 9 N 9.131066 11.230589 7.624184 0.000000 10 C 1.320067 1.359437 5.761560 9.920818 0.000000 11 C 2.203360 1.321601 5.650848 11.285705 2.088324 12 C 2.438496 3.602093 3.345674 9.962224 3.475262 13 C 3.300267 4.376342 2.955463 9.966897 4.273122 14 C 4.630825 5.868312 2.474252 10.036397 5.727118 15 C 5.748508 6.879059 3.182199 10.375058 6.761514 16 C 4.758315 6.437558 1.302995 8.884968 6.017178 17 C 6.085877 8.072793 2.305153 7.760252 7.403927 18 C 5.283105 7.386457 1.379655 6.861987 6.590360 19 C 8.208999 10.364236 6.481942 1.159880 9.083767 20 C 5.648063 7.875387 2.463316 5.387406 6.879394 21 C 6.533239 8.783955 3.726330 4.831219 7.726643 22 C 7.240609 9.496094 4.871022 3.508736 8.328535 23 C 7.164412 9.380472 5.079472 2.595287 8.158229 24 C 6.364730 8.532724 4.247540 3.509175 7.356352 25 C 5.555511 7.741242 2.868496 4.831925 6.676554 26 C 3.991757 4.275325 4.420376 11.307533 4.588527 27 C 4.331407 4.332040 5.187054 11.480847 4.663786 28 C 5.392814 4.860974 6.538104 12.795223 5.473993 29 C 6.086663 5.317356 7.208604 13.880508 6.151040 30 C 5.850803 5.267343 6.681811 13.746674 6.093924 31 C 4.871839 4.764832 5.351195 12.525496 5.361309 32 H 2.099332 2.151403 6.395885 9.642025 1.080850 33 H 3.231524 2.148820 6.124512 12.221627 3.147901 34 H 3.268762 5.018964 1.925024 8.128766 4.392283 35 H 5.106483 6.100385 3.316502 10.930583 6.141483 36 H 6.957760 8.970606 3.347953 7.718749 8.264938 37 H 6.898740 9.103317 4.065833 5.634891 8.117149 38 H 8.059107 10.298268 5.827809 3.491495 9.117046 39 H 6.625591 8.681190 4.887637 3.492215 7.495363 40 H 5.167510 7.238804 2.525568 5.645401 6.259140 41 H 4.124601 4.412982 4.937197 10.679674 4.471879 42 H 7.022595 6.023965 8.283296 14.882932 6.958519 43 H 6.649922 5.944115 7.440706 14.656578 6.867199 44 H 3.262948 3.968442 4.036670 10.874877 4.124994 45 H 2.523223 4.196271 2.737818 9.113301 3.756671 46 H 5.645675 6.911301 3.002050 9.651284 6.644041 47 H 6.656637 7.875633 3.486539 10.576449 7.732698 48 H 6.074331 6.860945 4.184706 11.331247 6.938548 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346465 1.553549 0.000000 14 C 4.760470 2.549198 1.563819 0.000000 15 C 5.839385 3.921312 2.560319 1.535518 0.000000 16 C 5.443263 2.968095 2.521187 1.506490 2.487513 17 C 7.221049 4.774982 4.810125 3.917141 4.683910 18 C 6.669087 4.355401 4.256067 3.668843 4.359586 19 C 10.331717 8.891804 8.888472 8.909169 9.276992 20 C 7.373603 5.318896 5.260984 4.931325 5.495015 21 C 8.342016 6.338725 6.491648 6.137467 6.787027 22 C 9.213084 7.410278 7.553648 7.333922 7.902477 23 C 9.216889 7.603642 7.587296 7.527951 7.942449 24 C 8.350113 6.780043 6.569399 6.589093 6.879177 25 C 7.385790 5.594917 5.321915 5.229746 5.568082 26 C 3.218352 2.512439 1.526215 2.538109 3.003433 27 C 3.606828 3.567895 2.533198 3.629257 3.682255 28 C 4.238068 4.702650 3.806463 4.778924 4.684792 29 C 4.539329 5.064516 4.351074 5.133811 5.125897 30 C 4.231266 4.383471 3.849078 4.427616 4.658531 31 C 3.574320 3.107885 2.562984 3.125104 3.624820 32 H 3.132000 4.461948 5.200803 6.636763 7.616059 33 H 1.080474 2.854694 3.539694 4.812784 5.838521 34 H 4.377356 2.655993 1.924538 2.487252 3.074901 35 H 4.871919 2.749837 2.166450 1.092095 2.154446 36 H 8.144903 5.732951 5.869139 4.953807 5.683827 37 H 8.579859 6.488061 6.780948 6.303450 7.067002 38 H 10.040585 8.262516 8.509985 8.263267 8.882848 39 H 8.603998 7.243314 6.914104 7.064314 7.216219 40 H 6.853665 5.129626 4.619147 4.608371 4.789435 41 H 3.914872 3.808136 2.725532 3.871163 3.833126 42 H 5.362788 6.109104 5.433930 6.185442 6.093716 43 H 4.885525 5.066537 4.698368 5.102208 5.371529 44 H 2.733061 1.090353 2.190389 2.807511 4.226511 45 H 3.308904 1.090307 2.180507 2.762169 4.198937 46 H 6.024476 4.220779 2.782026 2.169589 1.092042 47 H 6.795265 4.715254 3.510883 2.171452 1.092338 48 H 5.800460 4.242324 2.824933 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734821 6.613604 5.702111 0.000000 20 C 3.596578 2.537499 1.474666 4.227526 0.000000 21 C 4.716916 3.034752 2.503540 3.719555 1.400270 22 C 5.972903 4.411613 3.775450 2.453541 2.420887 23 C 6.316406 5.202674 4.266711 1.435407 2.792119 24 C 5.538522 4.939371 3.764810 2.453731 2.421042 25 C 4.155923 3.756645 2.486863 3.720024 1.399888 26 C 3.866643 6.243116 5.748417 10.258336 6.749356 27 C 4.882131 7.240729 6.554648 10.497533 7.363626 28 C 6.137796 8.534623 7.908687 11.833298 8.745128 29 C 6.585759 8.991471 8.551209 12.879050 9.538998 30 C 5.874265 8.214339 7.955356 12.693653 9.079829 31 C 4.527892 6.848528 6.598283 11.451046 7.747308 32 H 6.813583 8.023856 7.121825 8.900233 7.202428 33 H 5.697551 7.608591 7.193674 11.236391 8.050517 34 H 2.451999 4.194242 3.174508 7.071613 3.771578 35 H 2.120065 4.267416 4.329160 9.789928 5.699101 36 H 3.489657 1.079783 2.208825 6.611446 2.940125 37 H 4.822880 2.753563 2.729250 4.584710 2.161174 38 H 6.859452 5.077058 4.648563 2.675477 3.403656 39 H 6.179955 5.875689 4.633375 2.675764 3.404001 40 H 3.778793 4.023063 2.686564 4.593499 2.150984 41 H 4.903997 7.143177 6.283061 9.739461 6.904960 42 H 7.650932 10.059271 9.629037 13.897656 10.610878 43 H 6.517924 8.773562 8.655012 13.585555 9.854570 44 H 3.355899 5.095303 4.951003 9.787803 6.059355 45 H 2.579878 3.931281 3.509414 8.029929 4.423663 46 H 2.771805 4.805588 4.202200 8.590292 5.102659 47 H 2.697377 4.500988 4.416685 9.468538 5.611697 48 H 3.440364 5.716437 5.412408 10.249482 6.538373 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407535 1.386114 0.000000 26 C 8.005681 9.042174 8.997693 7.904400 6.702304 27 C 8.678488 9.580648 9.337009 8.131202 7.056149 28 C 10.061685 10.963926 10.697464 9.471488 8.420874 29 C 10.818127 11.820058 11.680445 10.509907 9.377782 30 C 10.293789 11.396290 11.419281 10.342842 9.121058 31 C 8.937349 10.064307 10.147521 9.121744 7.867533 32 H 7.960987 8.394931 8.119184 7.370124 6.881513 33 H 9.047382 10.006059 10.068911 9.184569 8.136902 34 H 5.091060 5.977843 5.817872 4.708873 3.526317 35 H 6.793406 8.061475 8.385652 7.534654 6.162431 36 H 2.942680 4.262041 5.272450 5.281615 4.281387 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873038 39 H 3.873300 3.408709 2.157099 1.083981 2.147619 40 H 3.395756 3.872756 3.390709 2.142400 1.083569 41 H 8.238496 9.025721 8.650154 7.391608 6.418403 42 H 11.896115 12.886893 12.719257 11.529064 10.418877 43 H 11.021557 12.176232 12.282558 11.252435 9.997903 44 H 6.996637 8.149014 8.469390 7.717595 6.493427 45 H 5.341918 6.429282 6.724751 6.024483 4.851844 46 H 6.461407 7.448572 7.318924 6.159290 4.927801 47 H 6.817028 7.974648 8.117536 7.145089 5.828689 48 H 7.844019 8.946150 8.937920 7.824536 6.542472 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558380 5.490996 6.267684 7.034781 7.088531 33 H 3.050972 3.546324 3.921076 3.901351 3.445868 34 H 3.196725 3.609195 4.993514 5.876998 5.634876 35 H 2.758591 4.040291 4.998823 5.055942 4.099692 36 H 7.296778 8.315931 9.604801 10.031300 9.209699 37 H 8.304485 9.118022 10.486869 11.128955 10.480284 38 H 10.013495 10.596788 11.980958 12.806974 12.337487 39 H 8.131377 8.173720 9.460912 10.592110 10.566683 40 H 5.897922 6.136969 7.479934 8.485708 8.319991 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753122 3.993515 4.929162 4.988488 4.059691 45 H 3.461373 4.469060 5.690010 6.121757 5.431178 46 H 3.332403 3.678390 4.770474 5.475854 5.248005 47 H 4.010067 4.742928 5.666534 5.989648 5.425131 48 H 2.668695 3.205907 3.956529 4.270610 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397960 0.000000 33 H 2.983395 4.162813 0.000000 34 H 4.434693 5.028126 4.942254 0.000000 35 H 2.824044 7.125559 4.716783 3.490235 0.000000 36 H 7.846220 8.838161 8.537200 5.234518 5.212477 37 H 9.101647 8.418656 9.218610 5.621530 6.806362 38 H 10.990850 9.141496 10.837577 6.998557 8.928209 39 H 9.422093 7.417966 9.465172 4.995652 8.072103 40 H 7.124506 6.528293 7.565100 2.751896 5.623885 41 H 3.367036 5.153638 4.130058 3.169734 4.522752 42 H 3.386796 7.792920 4.663326 6.930433 6.063200 43 H 2.135623 7.880952 3.960686 6.556435 4.572407 44 H 2.822173 5.161152 2.695156 3.633992 2.562053 45 H 4.114046 4.606096 3.796253 2.540248 3.070551 46 H 4.258789 7.390745 6.181433 2.647058 3.061419 47 H 4.432383 8.587004 6.758008 3.887977 2.512296 48 H 3.076399 7.833023 5.641086 3.742183 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726895 2.457288 0.000000 39 H 6.291956 4.957421 4.303631 0.000000 40 H 4.747578 4.298184 4.956597 2.472027 0.000000 41 H 8.218912 8.789526 10.064173 7.331647 5.454531 42 H 11.095222 12.212023 13.878320 11.570483 9.507091 43 H 9.719892 11.124375 13.085676 11.528651 9.238331 44 H 5.985349 7.000010 8.945149 8.242347 6.076040 45 H 4.836756 5.447678 7.241233 6.599015 4.561694 46 H 5.816441 6.898902 8.475482 6.380528 4.040486 47 H 5.392956 7.007412 8.908425 7.556080 5.157888 48 H 6.714258 8.125770 9.936626 8.085515 5.700051 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476362 5.985458 4.539445 0.000000 45 H 4.538422 7.176930 6.087823 1.771893 0.000000 46 H 3.518042 6.435677 6.082399 4.762041 4.411715 47 H 4.911840 6.909041 6.005498 4.906290 4.853273 48 H 3.563993 5.171794 4.573262 4.423877 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651878194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227311437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1639 136. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000033 0.000002034 0.000001342 2 9 0.000000486 0.000001796 0.000001152 3 9 -0.000001728 -0.000000588 -0.000000718 4 8 -0.000000815 -0.000000345 -0.000000063 5 7 0.000001763 -0.000000492 0.000000394 6 7 0.000001561 -0.000001311 -0.000000736 7 7 0.000002259 -0.000001355 -0.000000329 8 7 -0.000000407 0.000000289 0.000000390 9 7 -0.000000007 -0.000002939 -0.000002084 10 6 0.000002004 -0.000001828 -0.000000611 11 6 0.000001673 -0.000000676 -0.000000039 12 6 0.000001296 0.000000549 0.000000504 13 6 0.000000244 0.000000453 0.000000366 14 6 -0.000000314 0.000001024 0.000000729 15 6 -0.000001765 0.000001308 0.000000461 16 6 -0.000000239 0.000001054 0.000000952 17 6 0.000000084 0.000001377 0.000001006 18 6 0.000000116 0.000000480 -0.000000412 19 6 -0.000000269 -0.000002566 -0.000001341 20 6 -0.000000134 -0.000000297 -0.000000175 21 6 0.000000481 -0.000000610 -0.000000042 22 6 0.000000536 -0.000000917 -0.000000658 23 6 -0.000000014 -0.000001731 -0.000001447 24 6 -0.000000788 -0.000001624 -0.000001204 25 6 -0.000000226 -0.000000944 -0.000000690 26 6 -0.000000268 0.000000604 0.000000199 27 6 -0.000000835 -0.000000120 -0.000000283 28 6 -0.000000888 0.000000018 -0.000000137 29 6 -0.000000894 0.000000764 0.000000212 30 6 -0.000000378 0.000001325 0.000000863 31 6 -0.000000271 0.000001393 0.000000747 32 1 0.000002272 -0.000002360 -0.000001006 33 1 0.000001716 0.000000011 0.000000260 34 1 -0.000000447 -0.000000276 -0.000000459 35 1 -0.000000327 0.000001854 0.000001095 36 1 0.000000356 0.000001509 0.000001088 37 1 0.000000932 0.000000128 0.000000420 38 1 0.000000892 -0.000001097 -0.000000440 39 1 -0.000000943 -0.000002174 -0.000001647 40 1 -0.000000956 -0.000001001 -0.000000756 41 1 -0.000001151 -0.000000586 -0.000000646 42 1 -0.000001069 0.000000715 0.000000183 43 1 -0.000000114 0.000001865 0.000001126 44 1 0.000001307 0.000000787 0.000000820 45 1 0.000001344 0.000000305 0.000000339 46 1 -0.000002145 0.000000855 0.000000120 47 1 -0.000002052 0.000001881 0.000000730 48 1 -0.000001909 0.000001461 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002939 RMS 0.000001090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000449 RMS 0.000000108 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 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= -1.14D-11 DEPred=-2.74D-11 R= 4.15D-01 Trust test= 4.15D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00101 0.00148 0.00299 0.00348 Eigenvalues --- 0.00454 0.00729 0.00785 0.01107 0.01239 Eigenvalues --- 0.01325 0.01506 0.01574 0.01717 0.01750 Eigenvalues --- 0.01875 0.01903 0.01997 0.02031 0.02077 Eigenvalues --- 0.02145 0.02152 0.02159 0.02230 0.02251 Eigenvalues --- 0.02298 0.02417 0.02444 0.02567 0.02793 Eigenvalues --- 0.02843 0.03105 0.03356 0.03827 0.04255 Eigenvalues --- 0.04619 0.04829 0.04921 0.05034 0.05186 Eigenvalues --- 0.05374 0.05453 0.05618 0.06529 0.06606 Eigenvalues --- 0.07100 0.07430 0.08111 0.08480 0.08898 Eigenvalues --- 0.10570 0.11462 0.11631 0.12029 0.13496 Eigenvalues --- 0.14011 0.14419 0.14449 0.14672 0.14909 Eigenvalues --- 0.15136 0.15229 0.15521 0.15876 0.16418 Eigenvalues --- 0.16703 0.17085 0.17881 0.18460 0.19627 Eigenvalues --- 0.19879 0.20324 0.20524 0.21142 0.21442 Eigenvalues --- 0.21592 0.22444 0.22595 0.22658 0.23149 Eigenvalues --- 0.23824 0.24362 0.24571 0.25160 0.25913 Eigenvalues --- 0.26862 0.27203 0.27483 0.28611 0.28976 Eigenvalues --- 0.29692 0.31049 0.31445 0.32378 0.33046 Eigenvalues --- 0.33460 0.34140 0.34398 0.34411 0.34606 Eigenvalues --- 0.34810 0.35134 0.35333 0.35392 0.35527 Eigenvalues --- 0.35548 0.35691 0.35915 0.36020 0.36121 Eigenvalues --- 0.36616 0.36838 0.37602 0.37944 0.38464 Eigenvalues --- 0.39162 0.40507 0.41375 0.42232 0.43102 Eigenvalues --- 0.44168 0.44728 0.45143 0.45960 0.46625 Eigenvalues --- 0.47889 0.48091 0.48790 0.49360 0.49966 Eigenvalues --- 0.50451 0.51693 0.52666 0.54506 0.58204 Eigenvalues --- 0.61885 0.63614 1.25770 Eigenvalue 1 is 3.84D-08 Eigenvector: D66 D68 D64 D65 D67 1 0.29567 0.27129 0.26199 0.25739 0.23302 D63 D33 D34 D30 D35 1 0.22372 -0.22368 -0.20981 -0.20807 -0.20420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-8.63819991D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54655 0.44303 0.00374 0.00623 0.00045 Iteration 1 RMS(Cart)= 0.00013439 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54166 R5 2.65427 0.00000 0.00000 -0.00002 -0.00002 2.65424 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54002 R9 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64611 R34 2.64541 0.00000 0.00000 0.00001 0.00001 2.64542 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64405 R40 2.61938 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63383 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86042 0.00000 0.00000 0.00002 0.00002 1.86043 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11320 A5 2.25531 0.00000 0.00000 0.00001 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00001 0.00001 1.78575 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 -0.00001 -0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90045 0.00000 0.00000 0.00002 0.00002 1.90047 A17 1.86046 0.00000 0.00000 -0.00001 -0.00001 1.86046 A18 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94418 A28 1.92661 0.00000 0.00000 0.00000 -0.00001 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 -0.00001 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98479 A40 2.14654 0.00000 0.00000 0.00001 0.00001 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24736 0.00000 0.00000 0.00002 0.00002 2.24738 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00001 0.00001 2.11335 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07942 0.00000 0.00000 -0.00001 -0.00001 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00002 -0.00002 2.07640 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09277 0.00000 0.00000 0.00002 0.00002 2.09279 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 -0.00001 -0.00001 2.08780 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 -0.00001 -0.00001 2.09928 A67 2.13974 0.00000 0.00000 0.00001 0.00001 2.13975 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 -0.00002 -0.00002 2.08887 A71 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07606 A74 2.13831 0.00000 0.00000 -0.00001 -0.00001 2.13830 A75 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 A76 2.10266 0.00000 0.00000 -0.00001 -0.00001 2.10265 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 A85 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12757 0.00000 0.00000 -0.00003 -0.00003 3.12754 D3 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D4 -3.11316 0.00000 0.00000 0.00002 0.00002 -3.11315 D5 1.26608 0.00000 0.00000 0.00006 0.00007 1.26615 D6 -0.84723 0.00000 0.00000 0.00006 0.00007 -0.84716 D7 -2.94835 0.00000 0.00000 0.00007 0.00007 -2.94828 D8 0.00503 0.00000 0.00000 0.00002 0.00002 0.00504 D9 3.08677 0.00000 0.00000 -0.00001 -0.00001 3.08676 D10 -0.00600 0.00000 0.00000 -0.00002 -0.00002 -0.00602 D11 -3.13994 0.00000 0.00000 -0.00002 -0.00002 -3.13997 D12 -3.08142 0.00000 0.00000 0.00001 0.00001 -3.08141 D13 0.06783 0.00000 0.00000 0.00001 0.00001 0.06783 D14 -1.58161 0.00000 -0.00001 -0.00004 -0.00005 -1.58166 D15 2.55998 0.00000 -0.00001 -0.00004 -0.00005 2.55993 D16 0.51636 0.00000 -0.00001 -0.00005 -0.00005 0.51631 D17 1.48718 0.00000 0.00000 -0.00007 -0.00008 1.48710 D18 -0.65441 0.00000 0.00000 -0.00008 -0.00008 -0.65450 D19 -2.69804 0.00000 0.00000 -0.00008 -0.00008 -2.69812 D20 -0.00261 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 -0.00005 -0.00005 3.13194 D22 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D23 -3.13529 0.00000 0.00000 0.00004 0.00004 -3.13525 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13763 0.00000 0.00000 0.00002 0.00002 3.13765 D26 -0.00855 0.00000 0.00000 0.00001 0.00000 -0.00855 D27 -3.13579 0.00000 0.00000 0.00003 0.00003 -3.13576 D28 0.01517 0.00000 0.00000 -0.00001 -0.00001 0.01516 D29 -3.13626 0.00000 0.00000 -0.00001 0.00000 -3.13626 D30 0.95377 0.00000 0.00000 0.00010 0.00009 0.95386 D31 3.07582 0.00000 -0.00001 0.00009 0.00009 3.07590 D32 -1.09104 0.00000 0.00000 0.00009 0.00008 -1.09096 D33 3.07767 0.00000 0.00000 0.00012 0.00012 3.07779 D34 -1.08347 0.00000 0.00000 0.00012 0.00012 -1.08335 D35 1.03286 0.00000 0.00000 0.00011 0.00011 1.03297 D36 -1.11039 0.00000 0.00000 0.00011 0.00010 -1.11029 D37 1.01166 0.00000 0.00000 0.00010 0.00009 1.01176 D38 3.12799 0.00000 0.00000 0.00009 0.00009 3.12808 D39 -1.04275 0.00000 0.00000 0.00002 0.00001 -1.04273 D40 1.08905 0.00000 0.00000 0.00002 0.00002 1.08907 D41 -3.13099 0.00000 0.00000 0.00002 0.00002 -3.13097 D42 3.12802 0.00000 0.00000 0.00003 0.00003 3.12804 D43 -1.02337 0.00000 0.00000 0.00003 0.00003 -1.02334 D44 1.03977 0.00000 0.00000 0.00003 0.00003 1.03981 D45 1.02343 0.00000 0.00000 0.00003 0.00003 1.02346 D46 -3.12796 0.00000 0.00000 0.00003 0.00003 -3.12793 D47 -1.06482 0.00000 0.00000 0.00003 0.00003 -1.06478 D48 -0.02859 0.00000 0.00000 -0.00003 -0.00003 -0.02862 D49 -3.13841 0.00000 0.00000 -0.00003 -0.00004 -3.13844 D50 2.04361 0.00000 0.00000 -0.00004 -0.00004 2.04357 D51 -1.06620 0.00000 0.00000 -0.00004 -0.00004 -1.06625 D52 -2.13092 0.00000 0.00000 -0.00003 -0.00003 -2.13095 D53 1.04245 0.00000 0.00000 -0.00004 -0.00004 1.04241 D54 1.00723 0.00000 0.00000 0.00001 0.00002 1.00724 D55 3.10364 0.00000 0.00000 0.00001 0.00002 3.10366 D56 -1.08914 0.00000 0.00000 0.00001 0.00002 -1.08912 D57 -1.13137 0.00000 0.00000 0.00002 0.00002 -1.13134 D58 0.96505 0.00000 0.00000 0.00002 0.00002 0.96507 D59 3.05545 0.00000 0.00000 0.00002 0.00002 3.05548 D60 3.08520 0.00000 0.00000 0.00001 0.00001 3.08521 D61 -1.10157 0.00000 0.00000 0.00001 0.00001 -1.10157 D62 0.98884 0.00000 0.00000 0.00001 0.00001 0.98884 D63 2.36971 0.00000 0.00000 -0.00011 -0.00011 2.36960 D64 -0.78755 0.00000 0.00000 -0.00014 -0.00014 -0.78769 D65 -1.76447 0.00000 0.00000 -0.00013 -0.00012 -1.76460 D66 1.36145 0.00000 0.00000 -0.00016 -0.00015 1.36130 D67 0.30968 0.00000 0.00000 -0.00011 -0.00011 0.30957 D68 -2.84758 0.00000 0.00000 -0.00014 -0.00014 -2.84772 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10451 0.00000 0.00000 -0.00002 -0.00002 3.10449 D72 -0.02640 0.00000 0.00000 -0.00002 -0.00002 -0.02643 D73 2.83189 0.00000 0.00000 0.00004 0.00005 2.83194 D74 -0.30745 0.00000 0.00001 0.00007 0.00008 -0.30737 D75 -0.32087 0.00000 0.00001 0.00004 0.00005 -0.32082 D76 2.82297 0.00000 0.00001 0.00007 0.00008 2.82306 D77 3.13268 0.00000 0.00000 0.00006 0.00006 3.13274 D78 -0.02739 0.00000 0.00000 0.00004 0.00004 -0.02735 D79 -0.01115 0.00000 0.00000 0.00003 0.00003 -0.01112 D80 3.11197 0.00000 0.00000 0.00001 0.00001 3.11198 D81 -3.13632 0.00000 0.00000 -0.00002 -0.00002 -3.13634 D82 -0.00130 0.00000 0.00000 -0.00003 -0.00003 -0.00133 D83 0.00747 0.00000 0.00000 0.00001 0.00001 0.00748 D84 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D85 0.00728 0.00000 0.00000 -0.00004 -0.00004 0.00724 D86 3.13923 0.00000 0.00000 -0.00003 -0.00003 3.13920 D87 -3.11609 0.00000 0.00000 -0.00002 -0.00002 -3.11611 D88 0.01586 0.00000 0.00000 -0.00001 -0.00001 0.01585 D89 3.13789 0.00000 0.00000 -0.00003 -0.00003 3.13786 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 0.00000 -0.00004 -0.00004 0.00589 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00007 0.00007 -3.14144 D94 0.00329 0.00000 0.00000 0.00003 0.00003 0.00332 D95 -0.00396 0.00000 0.00000 0.00002 0.00003 -0.00393 D96 3.14085 0.00000 0.00000 -0.00002 -0.00002 3.14083 D97 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D98 -3.13500 0.00000 0.00000 -0.00003 -0.00003 -3.13503 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00001 0.00001 0.02733 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00002 0.00002 3.13885 D105 -0.02204 0.00000 0.00000 -0.00001 -0.00001 -0.02204 D106 3.10882 0.00000 0.00000 0.00001 0.00001 3.10884 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D110 -0.00047 0.00000 0.00000 -0.00002 -0.00002 -0.00049 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13748 0.00000 0.00000 -0.00003 -0.00003 -3.13751 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00002 0.00002 -0.00079 D116 3.14027 0.00000 0.00000 0.00004 0.00004 3.14031 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 -0.00002 -0.00002 -3.14040 D120 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D121 3.13174 0.00000 0.00000 0.00001 0.00001 3.13175 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000709 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-7.295774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992807 7.928483 6.678056 2 9 0 -2.006170 10.812729 2.835683 3 9 0 2.412875 9.468094 0.000730 4 8 0 1.072963 8.393381 4.472326 5 7 0 1.117101 11.170630 5.083871 6 7 0 2.152939 10.907598 5.912589 7 7 0 2.697815 12.553205 4.460636 8 7 0 -0.511537 7.358181 6.486488 9 7 0 3.790057 4.280565 11.977613 10 6 0 3.071627 11.761231 5.500398 11 6 0 1.462073 12.147039 4.226972 12 6 0 -0.104692 10.396429 5.145745 13 6 0 -0.064359 9.169176 4.194037 14 6 0 -1.365285 8.319942 4.372717 15 6 0 -1.374263 7.104777 3.434039 16 6 0 -1.499556 7.859770 5.800903 17 6 0 -2.209197 7.236004 8.041083 18 6 0 -0.890999 7.007033 7.765608 19 6 0 2.997907 4.743016 11.267711 20 6 0 0.109588 6.428458 8.681421 21 6 0 -0.108272 6.397847 10.064293 22 6 0 0.832990 5.842736 10.916212 23 6 0 2.017467 5.315091 10.389153 24 6 0 2.251017 5.347814 9.010001 25 6 0 1.300292 5.901795 8.167075 26 6 0 0.062947 9.652267 2.751896 27 6 0 1.188461 9.324876 1.997839 28 6 0 1.313980 9.798803 0.702200 29 6 0 0.353946 10.599471 0.106112 30 6 0 -0.774582 10.932215 0.846984 31 6 0 -0.898504 10.457731 2.141532 32 1 0 4.043294 11.818877 5.970267 33 1 0 0.791253 12.526633 3.469780 34 1 0 0.903449 7.945422 5.320812 35 1 0 -2.219699 8.957760 4.136422 36 1 0 -2.757709 7.022510 8.946339 37 1 0 -1.011287 6.825046 10.486146 38 1 0 0.658525 5.824547 11.985782 39 1 0 3.169517 4.939093 8.604637 40 1 0 1.474911 5.923415 7.097887 41 1 0 1.961492 8.704577 2.430955 42 1 0 0.486548 10.952730 -0.909204 43 1 0 -1.557693 11.555575 0.432408 44 1 0 -0.946382 11.045130 4.901579 45 1 0 -0.209414 10.061849 6.178150 46 1 0 -0.495403 6.482405 3.615173 47 1 0 -2.271144 6.503843 3.600430 48 1 0 -1.365442 7.427209 2.390473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904708 0.000000 3 F 8.728029 5.419682 0.000000 4 O 4.648856 4.244161 4.790151 0.000000 5 N 5.472137 3.864875 5.515069 2.844125 0.000000 6 N 5.994979 5.174412 6.090141 3.092248 1.352376 7 N 7.660821 5.272305 5.430457 4.465917 2.190569 8 N 2.553164 5.243683 7.420848 2.763897 4.376592 9 N 9.348789 12.642796 13.124512 8.979264 10.106501 10 C 7.270089 5.812433 5.994896 4.048951 2.083861 11 C 6.606813 3.967968 5.093318 3.781739 1.344120 12 C 4.096333 3.020812 5.802683 2.419208 1.447755 13 C 4.035527 2.883924 4.879535 1.404565 2.488668 14 C 2.848974 2.997865 5.891267 2.441386 3.846349 15 C 3.717771 3.808706 5.631634 2.954226 5.045790 16 C 1.733181 4.215347 7.178846 2.944097 4.280516 17 C 1.717968 6.319048 9.539028 4.984789 5.940592 18 C 2.539573 6.327012 8.790093 4.077354 5.344129 19 C 8.191507 11.531752 12.231660 7.950336 9.115456 20 C 3.986025 7.607293 9.481504 4.743996 6.037022 21 C 4.704252 8.680207 10.819330 6.053724 7.006111 22 C 6.078571 9.902353 11.609780 6.934482 7.904642 23 C 6.760540 10.171951 11.194781 6.736230 7.952610 24 C 6.292496 9.279609 9.908071 5.590509 7.113751 25 C 4.975473 7.967038 8.980285 4.462158 6.107399 26 C 5.265339 2.373802 3.622844 2.358984 2.975697 27 C 6.429413 3.622341 2.346944 2.646528 3.596595 28 C 7.599827 4.074702 1.344990 4.030775 4.595619 29 C 7.843812 3.614718 2.351661 4.944456 5.068207 30 C 6.924184 2.342223 3.608279 4.796061 4.646129 31 C 5.600290 1.354544 4.065421 3.685217 3.637066 32 H 8.071112 6.887231 6.619653 4.775010 3.125464 33 H 6.764254 3.341425 4.900880 4.262421 2.133123 34 H 4.125919 4.781547 5.735867 0.974336 3.240949 35 H 2.849037 2.275615 6.230982 3.357525 4.114448 36 H 2.453806 7.229847 10.617898 6.047324 6.865836 37 H 4.432330 8.684526 11.342599 6.555136 7.252497 38 H 6.777221 10.756713 12.648899 7.951270 8.742268 39 H 7.114942 9.724616 9.752516 5.779588 7.445821 40 H 4.914983 7.361365 7.988377 3.627102 5.631833 41 H 6.571550 4.511147 2.587025 2.248004 3.719190 42 H 8.877978 4.500824 2.596701 5.987905 6.030093 43 H 7.363659 2.555129 4.506588 5.765480 5.379481 44 H 4.130038 2.333471 6.147355 3.360623 2.075317 45 H 3.542377 3.868364 6.737171 2.708895 2.046090 46 H 4.208257 4.652067 5.516940 2.616546 5.170754 47 H 3.467302 4.384238 6.609437 3.938731 5.954805 48 H 4.613346 3.474261 4.914445 3.348644 5.237424 6 7 8 9 10 6 N 0.000000 7 N 2.261211 0.000000 8 N 4.475171 6.433684 0.000000 9 N 9.131388 11.230962 7.624164 0.000000 10 C 1.320067 1.359435 5.761795 9.921230 0.000000 11 C 2.203365 1.321601 5.650992 11.285981 2.088331 12 C 2.438492 3.602097 3.345753 9.962293 3.475265 13 C 3.300295 4.376337 2.955504 9.966900 4.273141 14 C 4.630883 5.868307 2.474247 10.036362 5.727157 15 C 5.748549 6.879032 3.182131 10.374923 6.761534 16 C 4.758408 6.437590 1.302997 8.884957 6.017259 17 C 6.085994 8.072855 2.305155 7.760280 7.404043 18 C 5.283337 7.386639 1.379653 6.861990 6.590598 19 C 8.209347 10.364622 6.481927 1.159881 9.084200 20 C 5.648399 7.875688 2.463313 5.387409 6.879756 21 C 6.533573 8.784277 3.726332 4.831216 7.727016 22 C 7.240948 9.496442 4.871014 3.508732 8.328932 23 C 7.164783 9.380857 5.079455 2.595289 8.158670 24 C 6.365123 8.533113 4.247516 3.509185 7.356809 25 C 5.555878 7.741577 2.868476 4.831927 6.676959 26 C 3.991729 4.275250 4.420412 11.307536 4.588480 27 C 4.331339 4.331930 5.187086 11.480822 4.663696 28 C 5.392721 4.860820 6.538130 12.795188 5.473861 29 C 6.086583 5.317206 7.208622 13.880489 6.150919 30 C 5.850755 5.267222 6.681835 13.746682 6.093837 31 C 4.871813 4.764742 5.351224 12.525513 5.361253 32 H 2.099332 2.151403 6.396153 9.642535 1.080849 33 H 3.231529 2.148832 6.124597 12.221853 3.147913 34 H 3.268932 5.019095 1.925055 8.128757 4.392453 35 H 5.106525 6.100350 3.316516 10.930580 6.141498 36 H 6.957874 8.970666 3.347959 7.718816 8.265055 37 H 6.899057 9.103626 4.065864 5.634870 8.117499 38 H 8.059426 10.298609 5.827805 3.491481 9.117427 39 H 6.625980 8.681586 4.887606 3.492233 7.495828 40 H 5.167856 7.239109 2.525537 5.645403 6.259518 41 H 4.124528 4.412903 4.937206 10.679617 4.471802 42 H 7.022518 6.023820 8.283310 14.882909 6.958398 43 H 6.649891 5.944008 7.440729 14.656601 6.867126 44 H 3.262951 3.968487 4.036659 10.874900 4.125019 45 H 2.523198 4.196271 2.737914 9.113330 3.756658 46 H 5.645722 6.911300 3.001949 9.651096 6.644079 47 H 6.656700 7.875613 3.486466 10.576309 7.732736 48 H 6.074325 6.860865 4.184646 11.331098 6.938513 11 12 13 14 15 11 C 0.000000 12 C 2.522604 0.000000 13 C 3.346452 1.553552 0.000000 14 C 4.760448 2.549209 1.563821 0.000000 15 C 5.839345 3.921316 2.560310 1.535520 0.000000 16 C 5.443269 2.968082 2.521181 1.506487 2.487520 17 C 7.221075 4.774956 4.810119 3.917144 4.683928 18 C 6.669224 4.355452 4.256092 3.668839 4.359539 19 C 10.332007 8.891888 8.888489 8.909141 9.276864 20 C 7.373839 5.318995 5.261027 4.931317 5.494928 21 C 8.342273 6.338832 6.491695 6.137472 6.786954 22 C 9.213355 7.410375 7.553680 7.333913 7.902380 23 C 9.217182 7.603741 7.587321 7.527924 7.942318 24 C 8.350405 6.780144 6.569421 6.589050 6.879021 25 C 7.386045 5.595011 5.321944 5.229712 5.567947 26 C 3.218274 2.512447 1.526222 2.538109 3.003431 27 C 3.606729 3.567882 2.533196 3.629264 3.682264 28 C 4.237943 4.702647 3.806465 4.778932 4.684803 29 C 4.539207 5.064531 4.351075 5.133803 5.125885 30 C 4.231162 4.383510 3.849088 4.427606 4.658514 31 C 3.574233 3.107924 2.562996 3.125095 3.624807 32 H 3.132007 4.461948 5.200838 6.636824 7.616109 33 H 1.080477 2.854706 3.539652 4.812713 5.838430 34 H 4.377457 2.656018 1.924538 2.487228 3.074828 35 H 4.871872 2.749864 2.166450 1.092094 2.154449 36 H 8.144924 5.732917 5.869130 4.953806 5.683849 37 H 8.580116 6.488188 6.781022 6.303495 7.066980 38 H 10.040853 8.262609 8.510018 8.263265 8.882765 39 H 8.604290 7.243403 6.914112 7.064256 7.216038 40 H 6.853890 5.129703 4.619163 4.608319 4.789279 41 H 3.914797 3.808092 2.725505 3.871154 3.833119 42 H 5.362678 6.109128 5.433933 6.185431 6.093695 43 H 4.885440 5.066594 4.698382 5.102194 5.371503 44 H 2.733121 1.090354 2.190384 2.807459 4.226480 45 H 3.308925 1.090308 2.180508 2.762222 4.198963 46 H 6.024458 4.220769 2.782018 2.169588 1.092041 47 H 6.795228 4.715266 3.510879 2.171456 1.092338 48 H 5.800376 4.242320 2.824909 2.173997 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431271 0.000000 18 C 2.226559 1.366001 0.000000 19 C 7.734812 6.613626 5.702113 0.000000 20 C 3.596579 2.537504 1.474665 4.227529 0.000000 21 C 4.716925 3.034761 2.503542 3.719547 1.400263 22 C 5.972903 4.411628 3.775451 2.453529 2.420882 23 C 6.316397 5.202694 4.266712 1.435408 2.792121 24 C 5.538504 4.939390 3.764809 2.453748 2.421048 25 C 4.155909 3.756661 2.486862 3.720029 1.399893 26 C 3.866640 6.243113 5.748441 10.258355 6.749399 27 C 4.882138 7.240736 6.554671 10.497527 7.363659 28 C 6.137802 8.534631 7.908707 11.833285 8.745156 29 C 6.585748 8.991462 8.551221 12.879049 9.539024 30 C 5.874250 8.214326 7.955373 12.693676 9.079866 31 C 4.527876 6.848514 6.598303 11.451076 7.747350 32 H 6.813691 8.024004 7.122102 8.900762 7.202848 33 H 5.697504 7.608565 7.193754 11.236626 8.050690 34 H 2.451990 4.194247 3.174531 7.071618 3.771616 35 H 2.120067 4.267426 4.329176 9.789932 5.699119 36 H 3.489659 1.079784 2.208839 6.611503 2.940148 37 H 4.822921 2.753581 2.729271 4.584684 2.161175 38 H 6.859458 5.077075 4.648567 2.675452 3.403651 39 H 6.179928 5.875709 4.633372 2.675792 3.404008 40 H 3.778769 4.023079 2.686561 4.593505 2.150989 41 H 4.903988 7.143171 6.283063 9.739425 6.904969 42 H 7.650918 10.059261 9.629045 13.897652 10.610901 43 H 6.517906 8.773545 8.655029 13.585590 9.854612 44 H 3.355786 5.095157 4.950955 9.787834 6.059368 45 H 2.579909 3.931291 3.509484 8.029977 4.423760 46 H 2.771800 4.805589 4.202123 8.590112 5.102528 47 H 2.697401 4.501033 4.416640 9.468401 5.611599 48 H 3.440368 5.716456 5.412367 10.249345 6.538290 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789327 2.426806 1.399169 0.000000 25 C 2.414448 2.789196 2.407528 1.386109 0.000000 26 C 8.005730 9.042209 8.997718 7.904419 6.702330 27 C 8.678520 9.580659 9.337011 8.131204 7.056165 28 C 10.061715 10.963934 10.697459 9.471479 8.420880 29 C 10.818164 11.820079 11.680450 10.509902 9.377785 30 C 10.293845 11.396334 11.419308 10.342854 9.121072 31 C 8.937409 10.064356 10.147556 9.121766 7.867555 32 H 7.961414 8.395396 8.119715 7.370679 6.881997 33 H 9.047584 10.006276 10.069144 9.184792 8.137087 34 H 5.091089 5.977855 5.817883 4.708888 3.526345 35 H 6.793448 8.061503 8.385657 7.534639 6.162420 36 H 2.942709 4.262086 5.272504 5.281665 4.281428 37 H 1.084386 2.133364 3.385664 3.873479 3.402040 38 H 2.146805 1.083858 2.157659 3.408603 3.873029 39 H 3.873301 3.408711 2.157102 1.083981 2.147617 40 H 3.395750 3.872748 3.390701 2.142390 1.083569 41 H 8.238494 9.025699 8.650125 7.391586 6.418399 42 H 11.896151 12.886912 12.719259 11.529053 10.418875 43 H 11.021624 12.176290 12.282597 11.252452 9.997919 44 H 6.996662 8.149041 8.469428 7.717636 6.493451 45 H 5.342026 6.429366 6.724824 6.024552 4.851915 46 H 6.461283 7.448421 7.318739 6.159082 4.927620 47 H 6.816948 7.974546 8.117393 7.144915 5.828539 48 H 7.843952 8.946054 8.937784 7.824373 6.542335 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405788 1.385295 0.000000 29 C 2.825253 2.428917 1.384939 0.000000 30 C 2.443033 2.785954 2.380689 1.390391 0.000000 31 C 1.394885 2.378956 2.720469 2.394088 1.384321 32 H 5.558351 5.490928 6.267566 7.034668 7.088449 33 H 3.050863 3.546214 3.920944 3.901212 3.445731 34 H 3.196731 3.609193 4.993509 5.876991 5.634878 35 H 2.758573 4.040280 4.998812 5.055914 4.099663 36 H 7.296769 8.315937 9.604806 10.031285 9.209676 37 H 8.304564 9.118081 10.486931 11.129028 10.480377 38 H 10.013531 10.596799 11.980966 12.806999 12.337539 39 H 8.131381 8.173705 9.460883 10.592084 10.566674 40 H 5.897933 6.136977 7.479930 8.485693 8.319981 41 H 2.146064 1.081636 2.145972 3.402899 3.867484 42 H 3.908234 3.404921 2.147746 1.083162 2.162190 43 H 3.410144 3.868844 3.377210 2.162168 1.083381 44 H 2.753170 3.993561 4.929235 4.988584 4.059803 45 H 3.461381 4.469025 5.689988 6.121770 5.431232 46 H 3.332421 3.678425 4.770511 5.475869 5.248011 47 H 4.010058 4.742931 5.666534 5.989618 5.425093 48 H 2.668672 3.205890 3.956518 4.270580 3.875118 31 32 33 34 35 31 C 0.000000 32 H 6.397913 0.000000 33 H 2.983266 4.162826 0.000000 34 H 4.434699 5.028327 4.942307 0.000000 35 H 2.824014 7.125591 4.716682 3.490223 0.000000 36 H 7.846196 8.838313 8.537166 5.234529 5.212480 37 H 9.101742 8.419044 9.218820 5.621578 6.806447 38 H 10.990905 9.141940 10.837798 6.998566 8.928250 39 H 9.422096 7.418546 9.465393 4.995657 8.072067 40 H 7.124506 6.528750 7.565252 2.751923 5.623848 41 H 3.367030 5.153590 4.129979 3.169707 4.522728 42 H 3.386796 7.792802 4.663209 6.930426 6.063169 43 H 2.135625 7.880879 3.960571 6.556441 4.572375 44 H 2.822266 5.161167 2.695232 3.633981 2.562013 45 H 4.114105 4.606071 3.796283 2.540228 3.070653 46 H 4.258794 7.390817 6.181369 2.646962 3.061418 47 H 4.432353 8.587074 6.757910 3.887917 2.512299 48 H 3.076373 7.833013 5.640955 3.742098 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336662 0.000000 38 H 4.726942 2.457270 0.000000 39 H 6.292010 4.957420 4.303632 0.000000 40 H 4.747616 4.298188 4.956589 2.472018 0.000000 41 H 8.218907 8.789548 10.064145 7.331613 5.454528 42 H 11.095204 12.212096 13.878346 11.570450 9.507070 43 H 9.719863 11.124483 13.085746 11.528646 9.238319 44 H 5.985187 7.000051 8.945174 8.242387 6.076051 45 H 4.836761 5.447818 7.241314 6.599063 4.561743 46 H 5.816449 6.898827 8.475342 6.380298 4.040286 47 H 5.393006 7.007389 8.908341 7.555880 5.157716 48 H 6.714281 8.125758 9.936545 8.085320 5.699891 41 42 43 44 45 41 H 0.000000 42 H 4.287926 0.000000 43 H 4.950459 2.518386 0.000000 44 H 4.476371 5.985568 4.539575 0.000000 45 H 4.538336 7.176951 6.087909 1.771891 0.000000 46 H 3.518061 6.435683 6.082394 4.762004 4.411696 47 H 4.911833 6.908998 6.005445 4.906248 4.853327 48 H 3.563958 5.171754 4.573226 4.423869 4.756494 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774687 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729682 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4609786647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4185217981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000180 0.000047 -0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3662 3661. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000000140 0.000002299 0.000000018 2 9 -0.000000605 0.000003430 0.000003332 3 9 0.000001905 -0.000001110 -0.000002805 4 8 0.000007398 -0.000003450 -0.000003816 5 7 0.000002481 -0.000000339 -0.000004342 6 7 0.000000487 -0.000001215 0.000001607 7 7 0.000002069 0.000001651 -0.000004845 8 7 0.000000318 0.000001486 -0.000001563 9 7 -0.000002016 -0.000001864 -0.000002153 10 6 -0.000001961 -0.000001359 0.000000322 11 6 0.000000397 -0.000004919 0.000006026 12 6 -0.000001655 -0.000001091 -0.000001106 13 6 -0.000005292 0.000006469 0.000000111 14 6 0.000000460 0.000003396 -0.000000358 15 6 -0.000002722 0.000002787 0.000001082 16 6 -0.000001849 -0.000002839 0.000003029 17 6 0.000002227 0.000000365 -0.000000885 18 6 -0.000004457 0.000000962 0.000001887 19 6 0.000002476 -0.000005397 -0.000004998 20 6 0.000005617 -0.000000287 -0.000005132 21 6 -0.000000914 0.000000888 0.000004445 22 6 0.000002192 -0.000004134 -0.000001299 23 6 -0.000000432 0.000000550 0.000001825 24 6 0.000002142 -0.000000698 0.000004301 25 6 -0.000004829 -0.000001364 -0.000003683 26 6 0.000003702 -0.000002490 0.000001989 27 6 -0.000001233 -0.000000790 0.000003135 28 6 -0.000006839 -0.000000272 0.000001532 29 6 0.000002258 0.000000623 -0.000002734 30 6 -0.000001079 0.000001021 0.000002028 31 6 -0.000000644 0.000000874 -0.000000639 32 1 0.000003344 -0.000003480 -0.000002323 33 1 0.000004002 0.000000611 0.000001761 34 1 -0.000001647 -0.000001126 0.000002276 35 1 -0.000000443 0.000001291 0.000001667 36 1 0.000002099 0.000001807 0.000001519 37 1 -0.000001067 0.000001671 -0.000000576 38 1 0.000000459 -0.000000949 -0.000000649 39 1 -0.000001263 -0.000002638 -0.000001710 40 1 -0.000001687 -0.000000717 -0.000000775 41 1 -0.000000558 0.000000481 -0.000002028 42 1 -0.000001039 0.000001330 0.000001190 43 1 -0.000000538 0.000002169 0.000001395 44 1 0.000003360 0.000003268 0.000000365 45 1 0.000001308 0.000000204 -0.000000536 46 1 -0.000001530 0.000000254 -0.000000300 47 1 -0.000002400 0.000001930 0.000001064 48 1 -0.000001860 0.000000712 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007398 RMS 0.000002510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007361 RMS 0.000001310 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 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= 1.68D-09 DEPred=-7.30D-11 R=-2.30D+01 Trust test=-2.30D+01 RLast= 5.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00192 0.00219 0.00308 0.00441 Eigenvalues --- 0.00623 0.00777 0.00831 0.01109 0.01269 Eigenvalues --- 0.01440 0.01525 0.01652 0.01776 0.01824 Eigenvalues --- 0.01876 0.01944 0.02020 0.02041 0.02110 Eigenvalues --- 0.02123 0.02146 0.02186 0.02242 0.02274 Eigenvalues --- 0.02298 0.02462 0.02498 0.02580 0.02767 Eigenvalues --- 0.02879 0.03377 0.03581 0.03946 0.04204 Eigenvalues --- 0.04592 0.04683 0.05004 0.05117 0.05250 Eigenvalues --- 0.05391 0.05426 0.05753 0.06258 0.06741 Eigenvalues --- 0.07136 0.07508 0.08020 0.08313 0.10269 Eigenvalues --- 0.11188 0.11308 0.12028 0.12623 0.13448 Eigenvalues --- 0.14002 0.14358 0.14464 0.14708 0.14988 Eigenvalues --- 0.15245 0.15501 0.15566 0.15929 0.16460 Eigenvalues --- 0.16537 0.17248 0.18467 0.18839 0.19627 Eigenvalues --- 0.19880 0.20199 0.20583 0.21470 0.21620 Eigenvalues --- 0.21720 0.22464 0.22514 0.22653 0.23088 Eigenvalues --- 0.23418 0.24419 0.24538 0.24837 0.26516 Eigenvalues --- 0.26732 0.27088 0.27234 0.28744 0.29447 Eigenvalues --- 0.30048 0.31011 0.31458 0.32714 0.33410 Eigenvalues --- 0.33834 0.34189 0.34551 0.34625 0.34680 Eigenvalues --- 0.34794 0.35245 0.35376 0.35396 0.35541 Eigenvalues --- 0.35565 0.35698 0.35896 0.36067 0.36193 Eigenvalues --- 0.36489 0.37084 0.37582 0.38673 0.39237 Eigenvalues --- 0.40186 0.40233 0.41651 0.42264 0.43315 Eigenvalues --- 0.44302 0.45155 0.45257 0.45876 0.46630 Eigenvalues --- 0.47882 0.48155 0.48764 0.49327 0.50144 Eigenvalues --- 0.50250 0.51657 0.52397 0.54162 0.58683 Eigenvalues --- 0.59989 0.63025 1.24417 Eigenvalue 1 is 6.55D-07 Eigenvector: D7 D6 D5 D68 D66 1 0.31488 0.31013 0.28737 -0.20532 -0.20382 D67 D65 D30 D31 D75 1 -0.19674 -0.19524 0.18837 0.17339 -0.16467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-9.24904526D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03879 0.62715 0.42043 -0.00003 -0.08633 Iteration 1 RMS(Cart)= 0.00054619 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27525 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00001 -0.00001 0.00000 2.55971 R4 2.54166 0.00000 0.00001 0.00001 0.00002 2.54168 R5 2.65424 0.00001 0.00002 -0.00007 -0.00005 2.65420 R6 1.84123 0.00000 0.00001 -0.00003 -0.00002 1.84121 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54002 0.00000 -0.00001 0.00005 0.00004 2.54005 R9 2.73586 0.00000 0.00000 -0.00003 -0.00003 2.73583 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49455 R11 2.56896 0.00000 0.00000 -0.00002 -0.00002 2.56894 R12 2.49746 0.00000 0.00000 -0.00002 -0.00002 2.49745 R13 2.46231 0.00000 0.00000 0.00001 0.00001 2.46232 R14 2.60717 0.00000 0.00000 0.00002 0.00003 2.60719 R15 2.19186 0.00000 0.00000 -0.00002 -0.00003 2.19183 R16 2.04251 0.00000 0.00000 -0.00002 -0.00002 2.04249 R17 2.04181 0.00000 -0.00001 -0.00001 -0.00001 2.04179 R18 2.93579 0.00000 -0.00001 0.00006 0.00005 2.93584 R19 2.06047 0.00000 0.00000 0.00003 0.00002 2.06049 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88414 0.00000 -0.00001 0.00001 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00003 0.00002 2.90174 R24 2.84685 0.00000 0.00001 0.00001 0.00002 2.84686 R25 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 0.00000 -0.00001 -0.00001 -0.00002 2.58135 R30 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78671 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 0.00008 0.00008 2.71261 R33 2.64611 0.00000 0.00002 -0.00003 -0.00002 2.64609 R34 2.64542 0.00000 -0.00001 0.00002 0.00002 2.64543 R35 2.61840 0.00000 0.00000 0.00002 0.00002 2.61842 R36 2.04919 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04820 R39 2.64405 0.00000 0.00000 0.00001 0.00001 2.64406 R40 2.61937 0.00000 0.00001 -0.00001 0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63383 0.00000 0.00000 -0.00003 -0.00003 2.63379 R44 2.63595 0.00000 0.00001 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04400 0.00000 0.00000 0.00001 0.00000 2.04400 R47 2.61716 0.00000 0.00000 0.00001 0.00001 2.61717 R48 2.62746 0.00000 0.00001 0.00002 0.00003 2.62749 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61599 0.00000 0.00000 -0.00001 -0.00002 2.61597 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 0.00000 0.00001 0.00000 1.56337 A2 1.86043 0.00000 -0.00002 0.00000 -0.00002 1.86042 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11320 0.00000 0.00001 -0.00005 -0.00004 2.11317 A5 2.25532 0.00000 -0.00001 0.00005 0.00004 2.25537 A6 1.78844 0.00000 0.00000 -0.00001 -0.00002 1.78843 A7 1.78575 0.00000 -0.00001 0.00000 -0.00001 1.78574 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00001 0.00003 0.00003 2.00889 A10 2.12279 0.00000 0.00000 -0.00004 -0.00004 2.12275 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92892 0.00000 0.00001 -0.00001 0.00000 1.92892 A13 2.14437 0.00000 0.00001 -0.00002 -0.00001 2.14435 A14 2.20987 0.00000 -0.00002 0.00003 0.00001 2.20988 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90047 0.00000 -0.00002 0.00003 0.00001 1.90048 A17 1.86046 0.00000 0.00000 -0.00013 -0.00012 1.86033 A18 1.93141 0.00000 0.00001 -0.00001 0.00000 1.93141 A19 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A20 1.89702 0.00000 0.00001 0.00001 0.00001 1.89703 A21 1.91344 0.00000 0.00001 0.00006 0.00007 1.91351 A22 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92945 A23 1.86973 0.00000 -0.00001 -0.00006 -0.00007 1.86966 A24 1.91495 0.00000 -0.00001 0.00001 0.00000 1.91495 A25 1.90813 0.00000 0.00000 -0.00003 -0.00003 1.90810 A26 1.92756 0.00000 0.00001 0.00004 0.00005 1.92761 A27 1.94418 0.00000 0.00001 0.00007 0.00008 1.94426 A28 1.92660 0.00000 0.00000 0.00001 0.00001 1.92661 A29 1.88489 0.00000 0.00000 -0.00007 -0.00007 1.88482 A30 1.91483 0.00000 -0.00001 -0.00001 -0.00002 1.91480 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88998 0.00000 -0.00001 0.00001 0.00000 1.88998 A33 1.92294 0.00000 0.00000 -0.00001 -0.00001 1.92293 A34 1.92521 0.00000 0.00000 0.00002 0.00001 1.92523 A35 1.92879 0.00000 0.00001 -0.00003 -0.00002 1.92876 A36 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A37 1.89674 0.00000 0.00000 0.00002 0.00001 1.89676 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00000 -0.00001 -0.00001 1.98478 A40 2.14655 0.00000 -0.00001 0.00003 0.00002 2.14657 A41 2.15174 0.00000 0.00000 -0.00001 -0.00001 2.15173 A42 1.92594 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10965 0.00000 0.00001 -0.00001 0.00001 2.10965 A44 2.24738 0.00000 -0.00001 0.00000 -0.00002 2.24737 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 0.00000 0.00001 2.08176 A47 2.20843 0.00000 0.00000 0.00001 0.00000 2.20844 A48 2.11335 0.00000 -0.00001 -0.00001 -0.00002 2.11333 A49 2.09042 0.00000 0.00001 0.00001 0.00002 2.09044 A50 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10034 0.00000 -0.00001 -0.00001 -0.00002 2.10032 A53 2.07640 0.00000 0.00002 0.00001 0.00002 2.07643 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00002 0.00002 2.09916 A56 2.09610 0.00000 0.00001 -0.00002 -0.00001 2.09608 A57 2.09183 0.00000 0.00002 -0.00001 0.00001 2.09184 A58 2.09279 0.00000 -0.00002 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0.00031 0.00044 -1.76416 D66 1.36130 0.00000 0.00014 0.00034 0.00048 1.36178 D67 0.30957 0.00000 0.00011 0.00032 0.00042 0.30999 D68 -2.84772 0.00000 0.00013 0.00034 0.00047 -2.84725 D69 -0.01465 0.00000 -0.00001 0.00007 0.00007 -0.01458 D70 3.13762 0.00000 0.00000 0.00006 0.00006 3.13767 D71 3.10449 0.00000 0.00002 0.00007 0.00009 3.10458 D72 -0.02643 0.00000 0.00002 0.00005 0.00007 -0.02635 D73 2.83194 0.00000 -0.00004 0.00028 0.00024 2.83219 D74 -0.30737 0.00000 -0.00007 0.00022 0.00015 -0.30722 D75 -0.32082 0.00000 -0.00004 0.00030 0.00026 -0.32056 D76 2.82306 0.00000 -0.00007 0.00024 0.00017 2.82322 D77 3.13274 0.00000 -0.00006 0.00003 -0.00002 3.13271 D78 -0.02735 0.00000 -0.00004 0.00012 0.00008 -0.02726 D79 -0.01112 0.00000 -0.00002 0.00009 0.00007 -0.01105 D80 3.11198 0.00000 -0.00001 0.00018 0.00017 3.11215 D81 -3.13634 0.00000 0.00002 0.00000 0.00002 -3.13632 D82 -0.00133 0.00000 0.00003 -0.00001 0.00001 -0.00132 D83 0.00748 0.00000 -0.00001 -0.00006 -0.00007 0.00741 D84 -3.14069 0.00000 0.00000 -0.00007 -0.00008 -3.14077 D85 0.00724 0.00000 0.00004 -0.00003 0.00000 0.00724 D86 3.13920 0.00000 0.00003 -0.00002 0.00000 3.13920 D87 -3.11611 0.00000 0.00002 -0.00012 -0.00010 -3.11621 D88 0.01585 0.00000 0.00001 -0.00011 -0.00010 0.01575 D89 3.13786 0.00000 0.00003 -0.00003 0.00001 3.13787 D90 0.00035 0.00000 -0.00001 -0.00005 -0.00007 0.00028 D91 0.00589 0.00000 0.00004 -0.00004 0.00000 0.00590 D92 -3.13162 0.00000 -0.00001 -0.00006 -0.00007 -3.13169 D93 -3.14144 0.00000 -0.00007 0.00006 -0.00001 -3.14145 D94 0.00332 0.00000 -0.00003 0.00010 0.00008 0.00340 D95 -0.00393 0.00000 -0.00002 0.00009 0.00006 -0.00387 D96 3.14083 0.00000 0.00002 0.00013 0.00015 3.14099 D97 -0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00004 D98 -3.13503 0.00000 0.00003 -0.00002 0.00001 -3.13502 D99 3.13837 0.00000 -0.00001 -0.00008 -0.00008 3.13828 D100 0.00338 0.00000 -0.00001 -0.00006 -0.00008 0.00330 D101 -3.10973 0.00000 0.00000 0.00011 0.00011 -3.10962 D102 0.02733 0.00000 -0.00001 0.00005 0.00004 0.02736 D103 0.00180 0.00000 -0.00001 0.00005 0.00005 0.00185 D104 3.13885 0.00000 -0.00002 -0.00001 -0.00003 3.13882 D105 -0.02204 0.00000 0.00001 -0.00007 -0.00006 -0.02210 D106 3.10884 0.00000 -0.00001 -0.00008 -0.00010 3.10874 D107 -3.13281 0.00000 0.00001 -0.00001 0.00001 -3.13281 D108 -0.00193 0.00000 -0.00001 -0.00002 -0.00003 -0.00197 D109 3.13912 0.00000 0.00000 -0.00008 -0.00008 3.13904 D110 -0.00049 0.00000 0.00003 -0.00004 -0.00001 -0.00051 D111 0.00210 0.00000 0.00001 -0.00001 -0.00001 0.00210 D112 -3.13751 0.00000 0.00003 0.00003 0.00006 -3.13745 D113 -3.14040 0.00000 0.00000 0.00003 0.00003 -3.14037 D114 0.00070 0.00000 -0.00001 0.00005 0.00004 0.00073 D115 -0.00079 0.00000 -0.00003 -0.00001 -0.00004 -0.00083 D116 3.14031 0.00000 -0.00004 0.00001 -0.00003 3.14028 D117 0.00070 0.00000 0.00001 0.00005 0.00005 0.00075 D118 3.14116 0.00000 0.00000 0.00004 0.00004 3.14120 D119 -3.14040 0.00000 0.00002 0.00002 0.00005 -3.14035 D120 0.00006 0.00000 0.00001 0.00002 0.00003 0.00009 D121 3.13175 0.00000 -0.00001 -0.00004 -0.00006 3.13170 D122 0.00069 0.00000 0.00001 -0.00003 -0.00002 0.00067 D123 -0.00874 0.00000 0.00000 -0.00004 -0.00004 -0.00877 D124 -3.13980 0.00000 0.00002 -0.00002 0.00000 -3.13980 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002883 0.000006 NO RMS Displacement 0.000546 0.000004 NO Predicted change in Energy=-2.100990D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993044 7.927935 6.677882 2 9 0 -2.006305 10.812807 2.835597 3 9 0 2.412812 9.468314 0.000672 4 8 0 1.072718 8.393145 4.471961 5 7 0 1.117240 11.170162 5.084092 6 7 0 2.152789 10.906773 5.913066 7 7 0 2.698573 12.552228 4.461269 8 7 0 -0.511599 7.358361 6.486413 9 7 0 3.790428 4.281564 11.977770 10 6 0 3.071846 11.760107 5.501097 11 6 0 1.462719 12.146569 4.227366 12 6 0 -0.104758 10.396289 5.145628 13 6 0 -0.064550 9.169043 4.193863 14 6 0 -1.365517 8.319876 4.372593 15 6 0 -1.374752 7.104731 3.433873 16 6 0 -1.499741 7.859648 5.800774 17 6 0 -2.209275 7.235694 8.040946 18 6 0 -0.891021 7.007062 7.765518 19 6 0 2.998283 4.743842 11.267773 20 6 0 0.109682 6.428709 8.681354 21 6 0 -0.108384 6.397743 10.064176 22 6 0 0.832963 5.842824 10.916142 23 6 0 2.017724 5.315742 10.389163 24 6 0 2.251448 5.348755 9.010044 25 6 0 1.300639 5.902533 8.167074 26 6 0 0.062755 9.652219 2.751752 27 6 0 1.188257 9.324841 1.997703 28 6 0 1.313872 9.798936 0.702128 29 6 0 0.353917 10.599760 0.106110 30 6 0 -0.774650 10.932443 0.846979 31 6 0 -0.898640 10.457802 2.141453 32 1 0 4.043429 11.817351 5.971165 33 1 0 0.792218 12.526384 3.470013 34 1 0 0.903454 7.945538 5.320671 35 1 0 -2.219860 8.957820 4.136395 36 1 0 -2.757737 7.022090 8.946198 37 1 0 -1.011686 6.824429 10.485937 38 1 0 0.658350 5.824345 11.985686 39 1 0 3.170114 4.940334 8.604758 40 1 0 1.475387 5.924367 7.097905 41 1 0 1.961238 8.704470 2.430809 42 1 0 0.486613 10.953168 -0.909147 43 1 0 -1.557722 11.555889 0.432455 44 1 0 -0.946235 11.045231 4.901313 45 1 0 -0.209713 10.061767 6.178022 46 1 0 -0.495887 6.482319 3.614812 47 1 0 -2.271628 6.503833 3.600411 48 1 0 -1.366127 7.427218 2.390324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905027 0.000000 3 F 8.728183 5.419692 0.000000 4 O 4.648970 4.244152 4.790017 0.000000 5 N 5.472352 3.865225 5.515067 2.844030 0.000000 6 N 5.994832 5.174718 6.090417 3.092194 1.352381 7 N 7.661068 5.272975 5.430388 4.465590 2.190577 8 N 2.553163 5.243643 7.420843 2.763848 4.376008 9 N 9.348814 12.642727 13.124446 8.979321 10.105518 10 C 7.270024 5.812907 5.995108 4.048712 2.083846 11 C 6.607248 3.968635 5.093198 3.781550 1.344138 12 C 4.096678 3.020862 5.802574 2.419269 1.447737 13 C 4.035687 2.883965 4.879523 1.404541 2.488697 14 C 2.849002 2.997944 5.891382 2.441359 3.846355 15 C 3.717543 3.808756 5.631965 2.954276 5.045887 16 C 1.733186 4.215451 7.178932 2.944131 4.280388 17 C 1.717974 6.319224 9.539093 4.984860 5.940431 18 C 2.539579 6.327059 8.790103 4.077378 5.343647 19 C 8.191553 11.531687 12.231556 7.950363 9.114484 20 C 3.986037 7.607272 9.481448 4.743990 6.036294 21 C 4.704225 8.680279 10.819379 6.053883 7.005667 22 C 6.078558 9.902392 11.609805 6.934629 7.904058 23 C 6.760544 10.171867 11.194673 6.736225 7.951659 24 C 6.292523 9.279446 9.907855 5.590341 7.112545 25 C 4.975506 7.966888 8.980080 4.461945 6.106253 26 C 5.265506 2.373816 3.622849 2.358900 2.975887 27 C 6.429517 3.622338 2.346967 2.646386 3.596672 28 C 7.599986 4.074702 1.344999 4.030638 4.595708 29 C 7.844041 3.614711 2.351667 4.944338 5.068366 30 C 6.924433 2.342197 3.608300 4.795967 4.646385 31 C 5.600530 1.354542 4.065433 3.685150 3.637356 32 H 8.070871 6.887683 6.619946 4.774717 3.125433 33 H 6.764936 3.342238 4.900453 4.262187 2.133127 34 H 4.126139 4.781582 5.735800 0.974327 3.240351 35 H 2.849146 2.275666 6.231088 3.357459 4.114465 36 H 2.453810 7.230050 10.617958 6.047394 6.865698 37 H 4.432245 8.684707 11.342756 6.555419 7.252424 38 H 6.777209 10.756824 12.649000 7.951509 8.741872 39 H 7.114993 9.724426 9.752252 5.779359 7.444470 40 H 4.915036 7.361134 7.988057 3.626650 5.630460 41 H 6.571571 4.511134 2.587072 2.247819 3.719124 42 H 8.878234 4.500827 2.596692 5.987784 6.030232 43 H 7.363936 2.555091 4.506612 5.765395 5.379772 44 H 4.130757 2.333442 6.147044 3.360666 2.075318 45 H 3.542601 3.868282 6.737171 2.709164 2.045978 46 H 4.208087 4.652060 5.517128 2.616579 5.170768 47 H 3.466891 4.384358 6.609859 3.938750 5.954860 48 H 4.613103 3.474235 4.914966 3.348759 5.237664 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474250 6.432936 0.000000 9 N 9.129944 11.229150 7.624245 0.000000 10 C 1.320062 1.359424 5.760841 9.919286 0.000000 11 C 2.203379 1.321592 5.650501 11.284737 2.088310 12 C 2.438457 3.602094 3.345479 9.961953 3.475222 13 C 3.300297 4.376333 2.955369 9.966820 4.273108 14 C 4.630721 5.868347 2.474252 10.036456 5.727033 15 C 5.748519 6.879153 3.182352 10.375332 6.761522 16 C 4.757999 6.437423 1.303002 8.885035 6.016876 17 C 6.085417 8.072583 2.305152 7.760277 7.403471 18 C 5.282434 7.385940 1.379667 6.862023 6.589640 19 C 8.207890 10.362877 6.482004 1.159867 9.082286 20 C 5.647190 7.874577 2.463333 5.387437 6.878390 21 C 6.532685 8.783466 3.726360 4.831231 7.725963 22 C 7.239909 9.495366 4.871057 3.508730 8.327637 23 C 7.163331 9.379244 5.079491 2.595318 8.156849 24 C 6.363377 8.531196 4.247547 3.509238 7.354671 25 C 5.554199 7.739875 2.868495 4.831976 6.675012 26 C 3.991999 4.275516 4.420334 11.307470 4.588760 27 C 4.331616 4.332002 5.187010 11.480752 4.663925 28 C 5.393047 4.860983 6.538096 12.795109 5.474191 29 C 6.086949 5.317609 7.208610 13.880401 6.151377 30 C 5.851137 5.267834 6.681802 13.746587 6.094373 31 C 4.872152 4.765303 5.351169 12.525430 5.361714 32 H 2.099297 2.151388 6.395025 9.640093 1.080839 33 H 3.231533 2.148825 6.124301 12.220812 3.147887 34 H 3.268132 5.018229 1.925124 8.128732 4.391516 35 H 5.106373 6.100516 3.316475 10.930603 6.141448 36 H 6.957293 8.970415 3.347948 7.718768 8.264476 37 H 6.898593 9.103315 4.065878 5.634893 8.116944 38 H 8.058606 10.297756 5.827863 3.491438 9.116366 39 H 6.624088 8.679389 4.887663 3.492273 7.493442 40 H 5.165955 7.237166 2.525545 5.645466 6.257343 41 H 4.124675 4.412672 4.937090 10.679536 4.471804 42 H 7.022883 6.024212 8.283318 14.882813 6.958866 43 H 6.650289 5.944753 7.440700 14.656494 6.867732 44 H 3.262939 3.968540 4.036639 10.874714 4.125017 45 H 2.523025 4.196161 2.737634 9.113120 3.756490 46 H 5.645640 6.911213 3.002297 9.651678 6.643933 47 H 6.656555 7.875726 3.486679 10.576726 7.732641 48 H 6.074519 6.861219 4.184842 11.331562 6.938763 11 12 13 14 15 11 C 0.000000 12 C 2.522631 0.000000 13 C 3.346541 1.553578 0.000000 14 C 4.760630 2.549233 1.563824 0.000000 15 C 5.839607 3.921396 2.560391 1.535532 0.000000 16 C 5.443296 2.968121 2.521200 1.506494 2.487518 17 C 7.221055 4.775063 4.810169 3.917166 4.683877 18 C 6.668819 4.355330 4.256047 3.668865 4.359666 19 C 10.330811 8.891551 8.888394 8.909224 9.277242 20 C 7.373103 5.318744 5.260928 4.931344 5.495144 21 C 8.341806 6.338810 6.491733 6.137515 6.787079 22 C 9.212683 7.410276 7.553694 7.333971 7.902579 23 C 9.216072 7.603391 7.587195 7.527965 7.942634 24 C 8.349035 6.779603 6.569174 6.589078 6.879422 25 C 7.384820 5.594473 5.321676 5.229725 5.568320 26 C 3.218559 2.512437 1.526221 2.538154 3.003566 27 C 3.606782 3.567817 2.533164 3.629300 3.682457 28 C 4.238023 4.702555 3.806445 4.779023 4.685069 29 C 4.539473 5.064437 4.351068 5.133927 5.126162 30 C 4.231659 4.383446 3.849085 4.427707 4.658705 31 C 3.574771 3.107909 2.563005 3.125170 3.624930 32 H 3.131978 4.461881 5.200753 6.636601 7.615992 33 H 1.080470 2.854742 3.539738 4.813022 5.838783 34 H 4.376844 2.655808 1.924499 2.487411 3.075254 35 H 4.872144 2.749800 2.166397 1.092092 2.154457 36 H 8.144932 5.733050 5.869186 4.953825 5.683767 37 H 8.580069 6.488422 6.781186 6.303533 7.066965 38 H 10.040372 8.262651 8.510117 8.263347 8.882927 39 H 8.602708 7.242777 6.913829 7.064310 7.216542 40 H 6.852442 5.128970 4.618744 4.608311 4.789748 41 H 3.914611 3.807995 2.725437 3.871142 3.833293 42 H 5.362905 6.109020 5.433930 6.185579 6.094011 43 H 4.886033 5.066535 4.698382 5.102295 5.371667 44 H 2.733169 1.090366 2.190418 2.807650 4.226647 45 H 3.308850 1.090302 2.180576 2.762180 4.199015 46 H 6.024541 4.220846 2.782057 2.169587 1.092034 47 H 6.795505 4.715319 3.510943 2.171477 1.092337 48 H 5.800807 4.242421 2.825033 2.173989 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431281 0.000000 18 C 2.226581 1.365990 0.000000 19 C 7.734891 6.613653 5.702160 0.000000 20 C 3.596606 2.537501 1.474671 4.227570 0.000000 21 C 4.716952 3.034694 2.503521 3.719599 1.400253 22 C 5.972945 4.411582 3.775447 2.453572 2.420882 23 C 6.316434 5.202679 4.266717 1.435451 2.792119 24 C 5.538539 4.939407 3.764828 2.453777 2.421053 25 C 4.155936 3.756691 2.486886 3.720066 1.399901 26 C 3.866683 6.243179 5.748425 10.258269 6.749326 27 C 4.882158 7.240756 6.554631 10.497425 7.363565 28 C 6.137869 8.534695 7.908703 11.833176 8.745087 29 C 6.585853 8.991581 8.551251 12.878943 9.538980 30 C 5.874343 8.214455 7.955397 12.693572 9.079819 31 C 4.527952 6.848632 6.598316 11.450985 7.747297 32 H 6.813162 8.023209 7.120911 8.898366 7.201177 33 H 5.697713 7.608796 7.193578 11.235646 8.050191 34 H 2.452187 4.194384 3.174610 7.071575 3.771609 35 H 2.120073 4.267476 4.329181 9.789953 5.699107 36 H 3.489663 1.079777 2.208815 6.611497 2.940126 37 H 4.822928 2.753424 2.729212 4.584753 2.161152 38 H 6.859516 5.077023 4.648568 2.675475 3.403660 39 H 6.179990 5.875746 4.633411 2.675777 3.404023 40 H 3.778790 4.023139 2.686600 4.593544 2.151005 41 H 4.903954 7.143117 6.282969 9.739300 6.904829 42 H 7.651046 10.059403 9.629093 13.897539 10.610868 43 H 6.518007 8.773696 8.655064 13.585481 9.854570 44 H 3.356089 5.095599 4.951114 9.787672 6.059368 45 H 2.579886 3.931338 3.509351 8.029765 4.423550 46 H 2.771857 4.805615 4.202362 8.590654 5.102885 47 H 2.697340 4.500874 4.416722 9.468789 5.611797 48 H 3.440351 5.716389 5.412482 10.249764 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407629 1.399707 0.000000 24 C 2.789333 2.426811 1.399174 0.000000 25 C 2.414452 2.789204 2.407533 1.386112 0.000000 26 C 8.005776 9.042232 8.997609 7.904201 6.702105 27 C 8.678546 9.580669 9.336888 8.130963 7.055916 28 C 10.061753 10.963948 10.697340 9.471252 8.420662 29 C 10.818214 11.820098 11.680338 10.509696 9.377599 30 C 10.293889 11.396345 11.419193 10.342653 9.120889 31 C 8.937456 10.064374 10.147447 9.121565 7.867364 32 H 7.960053 8.393739 8.117457 7.368088 6.879679 33 H 9.047337 10.005821 10.068260 9.183662 8.136109 34 H 5.091200 5.977931 5.817820 4.708698 3.526135 35 H 6.793446 8.061507 8.385640 7.534613 6.162391 36 H 2.942576 4.261980 5.272457 5.281672 4.281456 37 H 1.084388 2.133390 3.385679 3.873489 3.402039 38 H 2.146827 1.083862 2.157651 3.408606 3.873041 39 H 3.873305 3.408703 2.157089 1.083979 2.147634 40 H 3.395759 3.872762 3.390712 2.142399 1.083575 41 H 8.238484 9.025680 8.649975 7.391304 6.418098 42 H 11.896207 12.886932 12.719146 11.528852 10.418701 43 H 11.021665 12.176296 12.282479 11.252259 9.997750 44 H 6.996877 8.149156 8.469273 7.717297 6.493149 45 H 5.342053 6.429341 6.724577 6.024130 4.851466 46 H 6.461548 7.448772 7.319220 6.159654 4.928158 47 H 6.816974 7.974668 8.117713 7.145386 5.828985 48 H 7.844089 8.946276 8.938132 7.824803 6.542716 26 27 28 29 30 26 C 0.000000 27 C 1.393744 0.000000 28 C 2.405780 1.385301 0.000000 29 C 2.825250 2.428923 1.384945 0.000000 30 C 2.443028 2.785957 2.380703 1.390406 0.000000 31 C 1.394887 2.378951 2.720472 2.394092 1.384313 32 H 5.558614 5.491176 6.267953 7.035191 7.089022 33 H 3.051039 3.546042 3.920750 3.901260 3.446161 34 H 3.196698 3.609115 4.993443 5.876950 5.634853 35 H 2.758579 4.040293 4.998892 5.056035 4.099759 36 H 7.296842 8.315955 9.604872 10.031414 9.209823 37 H 8.304724 9.118220 10.487079 11.129188 10.480529 38 H 10.013635 10.596890 11.981058 12.807092 12.337624 39 H 8.131127 8.173423 9.460614 10.591841 10.566442 40 H 5.897580 6.136589 7.479595 8.485411 8.319710 41 H 2.146036 1.081637 2.145990 3.402915 3.867488 42 H 3.908236 3.404927 2.147747 1.083167 2.162219 43 H 3.410139 3.868847 3.377227 2.162185 1.083382 44 H 2.753027 3.993338 4.928944 4.988268 4.059531 45 H 3.461400 4.469054 5.689974 6.121702 5.431137 46 H 3.332449 3.678494 4.770629 5.475991 5.248068 47 H 4.010224 4.743159 5.666882 5.990012 5.425395 48 H 2.668888 3.206244 3.956949 4.270973 3.875354 31 32 33 34 35 31 C 0.000000 32 H 6.398369 0.000000 33 H 2.983807 4.162796 0.000000 34 H 4.434686 5.027278 4.941807 0.000000 35 H 2.824068 7.125454 4.717131 3.490318 0.000000 36 H 7.846331 8.837489 8.537449 5.234646 5.212539 37 H 9.101901 8.418232 9.218978 5.621798 6.806448 38 H 10.990999 9.140533 10.837524 6.998711 8.928277 39 H 9.421864 7.415649 9.464045 4.995420 8.072068 40 H 7.124216 6.526227 7.564056 2.751508 5.623810 41 H 3.367017 5.153607 4.129597 3.169573 4.522697 42 H 3.386809 7.793359 4.663200 6.930385 6.063324 43 H 2.135617 7.881534 3.961166 6.556423 4.572479 44 H 2.822085 5.161153 2.695302 3.633911 2.562129 45 H 4.114043 4.605875 3.796250 2.540200 3.070444 46 H 4.258810 7.390559 6.181497 2.647474 3.061411 47 H 4.432552 8.586844 6.758348 3.888310 2.512372 48 H 3.076511 7.833197 5.641424 3.742537 2.473937 36 37 38 39 40 36 H 0.000000 37 H 2.336357 0.000000 38 H 4.726811 2.457323 0.000000 39 H 6.292036 4.957429 4.303615 0.000000 40 H 4.747686 4.298186 4.956607 2.472049 0.000000 41 H 8.218846 8.789649 10.064210 7.331286 5.454064 42 H 11.095359 12.212261 13.878438 11.570209 9.506808 43 H 9.720041 11.124630 13.085822 11.528424 9.238075 44 H 5.985674 7.000534 8.945428 8.241942 6.075567 45 H 4.836823 5.448087 7.241426 6.598588 4.561121 46 H 5.816442 6.898946 8.475655 6.380975 4.040937 47 H 5.392804 7.007190 8.908385 7.556493 5.158330 48 H 6.714178 8.125757 9.936733 8.085868 5.700358 41 42 43 44 45 41 H 0.000000 42 H 4.287944 0.000000 43 H 4.950463 2.518426 0.000000 44 H 4.476154 5.985229 4.539315 0.000000 45 H 4.538379 7.176867 6.087780 1.771906 0.000000 46 H 3.518136 6.435837 6.082434 4.762149 4.411846 47 H 4.912018 6.909456 6.005737 4.906455 4.853294 48 H 3.564319 5.172183 4.573389 4.423956 4.756552 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774689 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318793 0.0729748 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4688688560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4264126081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000447 -0.000166 0.000156 Rot= 1.000000 0.000005 0.000003 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3651 3559. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3645 3573. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775724 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000929 0.000003484 0.000001105 2 9 -0.000001054 -0.000000760 0.000007888 3 9 -0.000004710 -0.000002352 0.000001881 4 8 0.000021919 -0.000002222 0.000011531 5 7 0.000009970 0.000025423 -0.000012459 6 7 -0.000004772 -0.000003056 -0.000013860 7 7 -0.000002840 0.000017899 0.000005314 8 7 -0.000006267 -0.000006960 0.000003272 9 7 0.000022702 -0.000015076 0.000014595 10 6 0.000013335 -0.000010910 0.000007240 11 6 -0.000003686 -0.000042894 -0.000002954 12 6 -0.000008896 0.000002227 0.000003436 13 6 -0.000009734 0.000006711 -0.000006981 14 6 -0.000008978 0.000007781 0.000002926 15 6 0.000002464 0.000017285 0.000001114 16 6 0.000014323 0.000000650 0.000010840 17 6 -0.000003415 0.000000425 -0.000005238 18 6 0.000007055 0.000007153 -0.000010929 19 6 -0.000046072 0.000020692 -0.000035011 20 6 0.000005857 -0.000004002 -0.000015282 21 6 0.000002129 -0.000006123 0.000013834 22 6 0.000001553 0.000000652 -0.000000021 23 6 0.000018450 -0.000013448 0.000008852 24 6 -0.000003688 -0.000003177 0.000008759 25 6 -0.000004508 0.000002623 -0.000004002 26 6 -0.000013283 0.000002181 0.000008693 27 6 0.000012450 -0.000000724 -0.000007994 28 6 -0.000006535 0.000006368 -0.000000731 29 6 -0.000002009 -0.000003662 0.000002085 30 6 0.000011416 -0.000000090 -0.000010578 31 6 -0.000001839 0.000003930 -0.000000293 32 1 0.000010368 0.000000561 0.000001127 33 1 -0.000000513 0.000004045 -0.000000516 34 1 -0.000006367 -0.000009275 0.000004476 35 1 -0.000007818 -0.000000883 0.000001921 36 1 -0.000003578 -0.000000260 0.000003808 37 1 0.000004378 0.000004250 0.000003407 38 1 -0.000000971 0.000000104 -0.000003249 39 1 0.000000946 0.000001683 -0.000004816 40 1 -0.000002650 -0.000000956 0.000003832 41 1 -0.000000262 0.000001299 -0.000006145 42 1 -0.000003363 0.000000588 0.000004209 43 1 0.000000579 0.000002874 0.000001117 44 1 0.000008413 -0.000005270 0.000002825 45 1 -0.000009577 -0.000009466 0.000000125 46 1 0.000001961 -0.000002288 0.000000500 47 1 -0.000003375 0.000003291 0.000001969 48 1 -0.000000439 -0.000000325 -0.000001621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046072 RMS 0.000009704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030642 RMS 0.000005695 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 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= 2.13D-08 DEPred=-2.10D-09 R=-1.01D+01 Trust test=-1.01D+01 RLast= 1.95D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00007 0.00169 0.00248 0.00390 0.00400 Eigenvalues --- 0.00701 0.00775 0.00829 0.00980 0.01253 Eigenvalues --- 0.01441 0.01526 0.01572 0.01729 0.01809 Eigenvalues --- 0.01931 0.01980 0.02002 0.02038 0.02072 Eigenvalues --- 0.02115 0.02145 0.02205 0.02245 0.02259 Eigenvalues --- 0.02295 0.02389 0.02478 0.02555 0.02765 Eigenvalues --- 0.02882 0.03400 0.03712 0.04007 0.04459 Eigenvalues --- 0.04652 0.04884 0.04954 0.05128 0.05263 Eigenvalues --- 0.05341 0.05531 0.05823 0.05976 0.06603 Eigenvalues --- 0.07279 0.07876 0.08223 0.08556 0.10170 Eigenvalues --- 0.11002 0.11632 0.12502 0.12886 0.13662 Eigenvalues --- 0.13996 0.14369 0.14510 0.14648 0.14951 Eigenvalues --- 0.15186 0.15388 0.15691 0.16086 0.16426 Eigenvalues --- 0.16830 0.16871 0.18354 0.19043 0.19333 Eigenvalues --- 0.19879 0.20180 0.20714 0.21309 0.21522 Eigenvalues --- 0.21842 0.22376 0.22611 0.22765 0.23187 Eigenvalues --- 0.23565 0.24398 0.24516 0.24841 0.26353 Eigenvalues --- 0.26616 0.27079 0.27994 0.28594 0.29977 Eigenvalues --- 0.30493 0.31078 0.31654 0.32551 0.33415 Eigenvalues --- 0.34019 0.34204 0.34400 0.34623 0.34800 Eigenvalues --- 0.35244 0.35336 0.35384 0.35532 0.35554 Eigenvalues --- 0.35687 0.35757 0.35795 0.36003 0.36132 Eigenvalues --- 0.36430 0.37395 0.37643 0.38630 0.38875 Eigenvalues --- 0.40198 0.40860 0.41464 0.42200 0.43595 Eigenvalues --- 0.44183 0.44948 0.45283 0.45966 0.46522 Eigenvalues --- 0.47793 0.48140 0.48634 0.49074 0.50200 Eigenvalues --- 0.50651 0.51761 0.52504 0.54117 0.58514 Eigenvalues --- 0.59681 0.62943 1.26193 Eigenvalue 1 is 7.33D-05 Eigenvector: D19 D17 D18 D73 D57 1 -0.21513 -0.21379 -0.21075 0.19360 0.19287 D58 D54 D59 D13 D38 1 0.17901 0.17394 0.17115 0.16586 -0.16293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-1.50302665D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00761 0.02906 0.36345 0.59744 0.00244 Iteration 1 RMS(Cart)= 0.00042584 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27525 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24650 -0.00001 -0.00001 0.00000 -0.00001 3.24649 R3 2.55971 0.00000 0.00001 0.00000 0.00001 2.55972 R4 2.54168 0.00000 -0.00001 0.00000 0.00000 2.54167 R5 2.65420 0.00002 0.00007 0.00000 0.00007 2.65427 R6 1.84121 0.00001 0.00002 0.00000 0.00003 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54005 -0.00002 -0.00005 0.00000 -0.00005 2.54000 R9 2.73583 0.00001 0.00003 0.00000 0.00003 2.73585 R10 2.49455 0.00000 0.00001 0.00000 0.00001 2.49457 R11 2.56894 0.00001 0.00003 0.00000 0.00003 2.56896 R12 2.49745 0.00001 0.00002 0.00000 0.00002 2.49746 R13 2.46232 -0.00001 -0.00001 0.00000 -0.00001 2.46230 R14 2.60719 -0.00001 -0.00002 0.00000 -0.00002 2.60717 R15 2.19183 0.00003 0.00002 0.00000 0.00003 2.19186 R16 2.04249 0.00001 0.00002 0.00000 0.00002 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93584 -0.00002 -0.00006 0.00000 -0.00006 2.93578 R19 2.06049 -0.00001 -0.00003 0.00000 -0.00003 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95520 -0.00001 -0.00001 0.00000 -0.00001 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90174 -0.00001 -0.00003 0.00000 -0.00003 2.90171 R24 2.84686 0.00000 -0.00001 0.00000 -0.00001 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06365 0.00001 0.00001 0.00000 0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00001 0.00001 0.00000 0.00001 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04050 R31 2.78672 0.00000 -0.00001 0.00000 -0.00001 2.78672 R32 2.71261 -0.00003 -0.00008 0.00000 -0.00008 2.71253 R33 2.64609 0.00001 0.00003 0.00000 0.00003 2.64613 R34 2.64543 -0.00001 -0.00002 0.00000 -0.00002 2.64541 R35 2.61842 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00000 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64406 -0.00001 -0.00001 0.00000 -0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63379 0.00001 0.00003 0.00000 0.00003 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 -0.00001 -0.00001 0.00000 -0.00001 2.61715 R48 2.62749 -0.00001 -0.00002 0.00000 -0.00002 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61597 0.00001 0.00001 0.00000 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 -0.00001 0.00000 -0.00001 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86041 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11317 0.00000 0.00004 0.00000 0.00004 2.11321 A5 2.25537 -0.00001 -0.00005 0.00000 -0.00005 2.25531 A6 1.78843 0.00001 0.00001 0.00000 0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95762 0.00000 -0.00001 0.00000 -0.00001 1.95761 A9 2.00889 -0.00001 -0.00003 0.00000 -0.00003 2.00886 A10 2.12275 0.00001 0.00004 0.00000 0.00004 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20988 0.00000 -0.00003 0.00000 -0.00003 2.20985 A15 1.95452 -0.00002 -0.00003 0.00000 -0.00003 1.95449 A16 1.90048 0.00000 -0.00003 0.00000 -0.00003 1.90045 A17 1.86033 0.00002 0.00013 0.00000 0.00013 1.86046 A18 1.93141 0.00001 0.00001 0.00000 0.00001 1.93142 A19 1.91794 0.00000 -0.00006 0.00000 -0.00006 1.91788 A20 1.89703 0.00000 -0.00001 0.00000 -0.00001 1.89703 A21 1.91351 0.00000 -0.00006 0.00000 -0.00006 1.91345 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92946 A23 1.86966 0.00001 0.00006 0.00000 0.00006 1.86972 A24 1.91495 0.00000 -0.00001 0.00000 -0.00001 1.91494 A25 1.90810 0.00000 0.00003 0.00000 0.00003 1.90813 A26 1.92761 0.00000 -0.00004 0.00000 -0.00004 1.92757 A27 1.94426 -0.00001 -0.00006 0.00000 -0.00006 1.94420 A28 1.92661 0.00000 -0.00001 0.00000 0.00000 1.92661 A29 1.88482 0.00001 0.00007 0.00000 0.00007 1.88489 A30 1.91480 0.00001 0.00001 0.00000 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88998 0.00000 -0.00001 0.00000 -0.00001 1.88997 A33 1.92293 0.00000 0.00001 0.00000 0.00001 1.92295 A34 1.92523 0.00000 -0.00002 0.00000 -0.00002 1.92521 A35 1.92876 0.00000 0.00003 0.00000 0.00003 1.92880 A36 1.89863 0.00000 -0.00001 0.00000 -0.00001 1.89862 A37 1.89676 0.00000 -0.00002 0.00000 -0.00002 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98478 0.00000 0.00001 0.00000 0.00002 1.98480 A40 2.14657 -0.00001 -0.00003 0.00000 -0.00003 2.14654 A41 2.15173 0.00001 0.00001 0.00000 0.00001 2.15175 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10965 0.00000 0.00001 0.00000 0.00001 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 -0.00001 2.20843 A48 2.11333 0.00001 0.00001 0.00000 0.00001 2.11334 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09916 0.00000 -0.00002 0.00000 -0.00002 2.09914 A56 2.09608 0.00000 0.00002 0.00000 0.00002 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08780 0.00000 0.00001 0.00000 0.00001 2.08781 A61 2.09579 0.00000 0.00002 0.00000 0.00002 2.09581 A62 2.09959 0.00000 -0.00003 0.00000 -0.00003 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 0.00000 0.00000 -0.00001 2.08530 A65 2.09151 0.00000 0.00001 0.00000 0.00001 2.09151 A66 2.09926 0.00002 0.00004 0.00000 0.00004 2.09929 A67 2.13976 -0.00001 -0.00002 0.00000 -0.00002 2.13974 A68 2.04375 -0.00001 -0.00001 0.00000 -0.00001 2.04374 A69 2.09303 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08884 0.00001 0.00004 0.00000 0.00004 2.08889 A71 2.10130 0.00000 -0.00003 0.00000 -0.00003 2.10127 A72 2.06884 0.00000 -0.00002 0.00000 -0.00002 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13829 0.00000 0.00002 0.00000 0.00002 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10264 0.00000 0.00002 0.00000 0.00002 2.10266 A77 2.11859 0.00000 -0.00002 0.00000 -0.00002 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08376 -0.00001 -0.00002 0.00000 -0.00002 2.08373 A82 2.05170 0.00001 0.00002 0.00000 0.00002 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00001 0.00007 0.00001 0.00007 3.14157 A85 3.14183 0.00000 -0.00001 0.00000 -0.00001 3.14181 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 D2 3.12757 0.00000 0.00000 0.00000 0.00000 3.12757 D3 0.00802 0.00000 0.00004 0.00000 0.00003 0.00805 D4 -3.11319 0.00000 0.00003 0.00000 0.00003 -3.11317 D5 1.26562 0.00000 0.00047 0.00000 0.00046 1.26608 D6 -0.84773 0.00000 0.00050 0.00000 0.00050 -0.84723 D7 -2.94886 0.00000 0.00051 0.00000 0.00051 -2.94835 D8 0.00494 0.00001 0.00009 0.00000 0.00009 0.00503 D9 3.08668 0.00000 0.00009 0.00000 0.00009 3.08677 D10 -0.00586 -0.00001 -0.00015 0.00000 -0.00015 -0.00601 D11 -3.14001 0.00000 0.00006 0.00000 0.00006 -3.13995 D12 -3.08127 -0.00001 -0.00015 0.00000 -0.00015 -3.08142 D13 0.06777 0.00000 0.00006 0.00000 0.00006 0.06783 D14 -1.58165 0.00000 0.00003 0.00001 0.00004 -1.58161 D15 2.55992 0.00000 0.00006 0.00001 0.00007 2.55999 D16 0.51633 0.00000 0.00002 0.00001 0.00003 0.51636 D17 1.48714 0.00000 0.00004 0.00000 0.00004 1.48718 D18 -0.65449 0.00000 0.00007 0.00001 0.00007 -0.65441 D19 -2.69807 -0.00001 0.00002 0.00001 0.00003 -2.69804 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13203 0.00000 -0.00004 0.00000 -0.00004 3.13199 D22 -0.00073 -0.00001 -0.00008 0.00000 -0.00008 -0.00082 D23 -3.13524 0.00000 -0.00005 0.00000 -0.00004 -3.13529 D24 0.00391 0.00001 0.00013 0.00000 0.00014 0.00405 D25 3.13772 0.00000 -0.00009 0.00000 -0.00008 3.13763 D26 -0.00850 0.00000 -0.00006 0.00000 -0.00006 -0.00855 D27 -3.13575 0.00000 -0.00004 0.00000 -0.00004 -3.13579 D28 0.01508 0.00000 0.00009 0.00000 0.00008 0.01517 D29 -3.13633 0.00000 0.00007 0.00000 0.00007 -3.13626 D30 0.95346 0.00001 0.00030 0.00000 0.00030 0.95376 D31 3.07554 0.00001 0.00027 0.00000 0.00028 3.07581 D32 -1.09129 0.00000 0.00024 0.00000 0.00024 -1.09105 D33 3.07743 0.00000 0.00024 0.00000 0.00024 3.07767 D34 -1.08369 0.00000 0.00022 0.00000 0.00022 -1.08347 D35 1.03268 0.00000 0.00018 0.00000 0.00018 1.03286 D36 -1.11059 0.00000 0.00020 0.00000 0.00020 -1.11039 D37 1.01149 0.00000 0.00017 0.00000 0.00017 1.01166 D38 3.12785 -0.00001 0.00014 0.00000 0.00014 3.12798 D39 -1.04269 -0.00001 -0.00005 0.00000 -0.00005 -1.04275 D40 1.08914 0.00000 -0.00009 0.00000 -0.00009 1.08905 D41 -3.13093 0.00000 -0.00006 0.00000 -0.00006 -3.13099 D42 3.12800 0.00000 0.00001 0.00000 0.00001 3.12802 D43 -1.02335 0.00000 -0.00002 0.00000 -0.00002 -1.02337 D44 1.03977 0.00000 0.00001 0.00000 0.00001 1.03977 D45 1.02343 0.00000 0.00000 0.00000 0.00000 1.02343 D46 -3.12793 0.00000 -0.00003 0.00000 -0.00003 -3.12796 D47 -1.06481 0.00000 0.00000 0.00000 0.00000 -1.06482 D48 -0.02871 0.00000 0.00012 0.00000 0.00012 -0.02859 D49 -3.13846 0.00000 0.00005 0.00000 0.00005 -3.13841 D50 2.04351 0.00000 0.00010 0.00000 0.00010 2.04361 D51 -1.06624 0.00000 0.00004 0.00000 0.00004 -1.06621 D52 -2.13101 0.00000 0.00009 0.00000 0.00009 -2.13092 D53 1.04243 0.00000 0.00002 0.00000 0.00003 1.04245 D54 1.00714 0.00000 0.00009 0.00001 0.00010 1.00724 D55 3.10356 0.00000 0.00008 0.00001 0.00009 3.10365 D56 -1.08922 0.00000 0.00009 0.00001 0.00010 -1.08913 D57 -1.13150 0.00000 0.00014 0.00001 0.00014 -1.13136 D58 0.96492 0.00000 0.00013 0.00001 0.00013 0.96505 D59 3.05532 0.00000 0.00013 0.00000 0.00014 3.05546 D60 3.08506 0.00000 0.00014 0.00000 0.00015 3.08521 D61 -1.10170 0.00000 0.00013 0.00000 0.00014 -1.10157 D62 0.98870 0.00000 0.00014 0.00000 0.00014 0.98884 D63 2.36995 0.00001 -0.00024 0.00000 -0.00024 2.36971 D64 -0.78730 0.00001 -0.00025 0.00000 -0.00025 -0.78755 D65 -1.76416 0.00000 -0.00031 0.00000 -0.00031 -1.76448 D66 1.36178 0.00000 -0.00033 0.00000 -0.00033 1.36145 D67 0.30999 0.00000 -0.00031 0.00000 -0.00031 0.30968 D68 -2.84725 0.00000 -0.00033 0.00000 -0.00033 -2.84758 D69 -0.01458 0.00000 -0.00008 0.00000 -0.00007 -0.01465 D70 3.13767 0.00000 -0.00006 0.00000 -0.00006 3.13761 D71 3.10458 0.00000 -0.00007 0.00000 -0.00007 3.10451 D72 -0.02635 0.00000 -0.00005 0.00000 -0.00005 -0.02641 D73 2.83219 0.00000 -0.00028 0.00002 -0.00027 2.83192 D74 -0.30722 0.00000 -0.00022 0.00002 -0.00020 -0.30742 D75 -0.32056 0.00000 -0.00030 0.00002 -0.00028 -0.32084 D76 2.82322 0.00000 -0.00024 0.00002 -0.00022 2.82301 D77 3.13271 0.00000 -0.00003 0.00000 -0.00003 3.13268 D78 -0.02726 0.00000 -0.00012 0.00000 -0.00012 -0.02738 D79 -0.01105 0.00000 -0.00009 0.00000 -0.00009 -0.01115 D80 3.11215 0.00000 -0.00018 0.00000 -0.00018 3.11198 D81 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13633 D82 -0.00132 0.00000 0.00001 0.00000 0.00001 -0.00131 D83 0.00741 0.00000 0.00006 0.00000 0.00006 0.00747 D84 -3.14077 0.00000 0.00007 0.00000 0.00007 -3.14070 D85 0.00724 0.00000 0.00003 0.00000 0.00004 0.00728 D86 3.13920 0.00000 0.00002 0.00000 0.00002 3.13923 D87 -3.11621 0.00000 0.00012 0.00000 0.00012 -3.11609 D88 0.01575 0.00000 0.00011 0.00000 0.00011 0.01585 D89 3.13787 0.00000 0.00002 0.00000 0.00002 3.13789 D90 0.00028 0.00000 0.00005 0.00000 0.00005 0.00034 D91 0.00590 0.00000 0.00003 0.00000 0.00003 0.00593 D92 -3.13169 0.00000 0.00007 0.00000 0.00007 -3.13163 D93 -3.14145 0.00000 -0.00005 0.00000 -0.00005 -3.14151 D94 0.00340 0.00000 -0.00010 0.00000 -0.00010 0.00330 D95 -0.00387 0.00000 -0.00009 0.00000 -0.00009 -0.00396 D96 3.14099 0.00000 -0.00014 0.00000 -0.00014 3.14085 D97 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D98 -3.13502 0.00000 0.00002 0.00000 0.00002 -3.13500 D99 3.13828 0.00000 0.00008 0.00000 0.00008 3.13837 D100 0.00330 0.00000 0.00007 0.00000 0.00007 0.00337 D101 -3.10962 0.00000 -0.00011 0.00000 -0.00011 -3.10973 D102 0.02736 0.00000 -0.00005 0.00000 -0.00005 0.02731 D103 0.00185 0.00000 -0.00005 0.00000 -0.00005 0.00179 D104 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D105 -0.02210 0.00000 0.00007 0.00000 0.00007 -0.02203 D106 3.10874 0.00000 0.00009 0.00000 0.00009 3.10883 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00197 0.00000 0.00003 0.00000 0.00003 -0.00194 D109 3.13904 0.00000 0.00007 0.00000 0.00007 3.13912 D110 -0.00051 0.00000 0.00003 0.00000 0.00003 -0.00048 D111 0.00210 0.00000 0.00001 0.00000 0.00001 0.00211 D112 -3.13745 0.00000 -0.00003 0.00000 -0.00003 -3.13748 D113 -3.14037 0.00000 -0.00002 0.00000 -0.00002 -3.14039 D114 0.00073 0.00000 -0.00004 0.00000 -0.00004 0.00069 D115 -0.00083 0.00000 0.00002 0.00000 0.00002 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00075 0.00000 -0.00005 0.00000 -0.00005 0.00070 D118 3.14120 0.00000 -0.00004 0.00000 -0.00004 3.14115 D119 -3.14035 0.00000 -0.00002 0.00000 -0.00002 -3.14038 D120 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D121 3.13170 0.00000 0.00004 0.00000 0.00004 3.13174 D122 0.00067 0.00000 0.00003 0.00000 0.00002 0.00069 D123 -0.00877 0.00000 0.00004 0.00000 0.00003 -0.00874 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002145 0.000006 NO RMS Displacement 0.000426 0.000004 NO Predicted change in Energy=-2.296542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992862 7.928256 6.677960 2 9 0 -2.006137 10.812821 2.835745 3 9 0 2.412781 9.468067 0.000647 4 8 0 1.072933 8.393316 4.472253 5 7 0 1.117138 11.170490 5.083944 6 7 0 2.152931 10.907346 5.912684 7 7 0 2.697949 12.553020 4.460851 8 7 0 -0.511530 7.358196 6.486444 9 7 0 3.790094 4.280775 11.977679 10 6 0 3.071680 11.760952 5.500573 11 6 0 1.462189 12.146939 4.227133 12 6 0 -0.104710 10.396375 5.145725 13 6 0 -0.064390 9.169142 4.193997 14 6 0 -1.365326 8.319923 4.372671 15 6 0 -1.374365 7.104790 3.433955 16 6 0 -1.499583 7.859693 5.800843 17 6 0 -2.209211 7.235847 8.041000 18 6 0 -0.890988 7.007008 7.765555 19 6 0 2.997959 4.743214 11.267753 20 6 0 0.109634 6.428531 8.681393 21 6 0 -0.108265 6.397927 10.064266 22 6 0 0.832995 5.842854 10.916213 23 6 0 2.017522 5.315283 10.389190 24 6 0 2.251117 5.348029 9.010050 25 6 0 1.300375 5.901932 8.167082 26 6 0 0.062921 9.652256 2.751871 27 6 0 1.188403 9.324840 1.997781 28 6 0 1.313906 9.798798 0.702149 29 6 0 0.353906 10.599537 0.106107 30 6 0 -0.774593 10.932308 0.847018 31 6 0 -0.898509 10.457783 2.141550 32 1 0 4.043350 11.818486 5.970451 33 1 0 0.791418 12.526638 3.469955 34 1 0 0.903431 7.945393 5.320765 35 1 0 -2.219734 8.957767 4.136424 36 1 0 -2.757703 7.022307 8.946256 37 1 0 -1.011320 6.825088 10.486076 38 1 0 0.658492 5.824646 11.985777 39 1 0 3.169650 4.939353 8.604715 40 1 0 1.475017 5.923546 7.097898 41 1 0 1.961433 8.704510 2.430850 42 1 0 0.486511 10.952842 -0.909191 43 1 0 -1.557682 11.555728 0.432488 44 1 0 -0.946320 11.045156 4.901505 45 1 0 -0.209532 10.061788 6.178116 46 1 0 -0.495513 6.482388 3.615036 47 1 0 -2.271255 6.503873 3.600359 48 1 0 -1.365572 7.427248 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904789 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648883 4.244154 4.790151 0.000000 5 N 5.472208 3.864865 5.515147 2.844084 0.000000 6 N 5.994982 5.174392 6.090257 3.092181 1.352376 7 N 7.660896 5.272351 5.430624 4.465864 2.190570 8 N 2.553166 5.243652 7.420830 2.763867 4.376431 9 N 9.348777 12.642740 13.124568 8.979274 10.106257 10 C 7.270108 5.812443 5.995052 4.048877 2.083857 11 C 6.606914 3.968012 5.093443 3.781705 1.344112 12 C 4.096434 3.020738 5.802701 2.419226 1.447751 13 C 4.035569 2.883906 4.879541 1.404577 2.488656 14 C 2.848970 2.997887 5.891259 2.441396 3.846332 15 C 3.717688 3.808738 5.631621 2.954256 5.045787 16 C 1.733181 4.215373 7.178840 2.944104 4.280485 17 C 1.717969 6.319071 9.539019 4.984792 5.940554 18 C 2.539573 6.326989 8.790080 4.077336 5.343986 19 C 8.191497 11.531690 12.231695 7.950332 9.115199 20 C 3.986025 7.607239 9.481489 4.743963 6.036794 21 C 4.704240 8.680134 10.819329 6.053711 7.005896 22 C 6.078559 9.902283 11.609801 6.934483 7.904417 23 C 6.760532 10.171887 11.194806 6.736221 7.952343 24 C 6.292497 9.279558 9.908087 5.590481 7.113456 25 C 4.975476 7.966995 8.980280 4.462116 6.107128 26 C 5.265374 2.373805 3.622844 2.358977 2.975731 27 C 6.429425 3.622342 2.346947 2.646523 3.596652 28 C 7.599835 4.074698 1.344996 4.030773 4.595692 29 C 7.843842 3.614723 2.351662 4.944457 5.068272 30 C 6.924228 2.342224 3.608282 4.796057 4.646173 31 C 5.600343 1.354548 4.065421 3.685213 3.637097 32 H 8.071104 6.887237 6.619802 4.774909 3.125461 33 H 6.764406 3.341512 4.900997 4.262418 2.133118 34 H 4.125938 4.781533 5.735881 0.974340 3.240834 35 H 2.849040 2.275657 6.230991 3.357535 4.114444 36 H 2.453816 7.229882 10.617890 6.047325 6.865804 37 H 4.432294 8.684425 11.342576 6.555113 7.252301 38 H 6.777202 10.756636 12.648928 7.951280 8.742065 39 H 7.114947 9.724577 9.752542 5.779560 7.445515 40 H 4.914992 7.361344 7.988367 3.627043 5.631563 41 H 6.571572 4.511156 2.587010 2.248022 3.719247 42 H 8.878008 4.500828 2.596705 5.987906 6.030153 43 H 7.363710 2.555126 4.506594 5.765474 5.379509 44 H 4.130278 2.333357 6.147290 3.360640 2.075296 45 H 3.542418 3.868240 6.737222 2.708964 2.046090 46 H 4.208181 4.652089 5.516907 2.616580 5.170748 47 H 3.467162 4.384284 6.609430 3.938754 5.954792 48 H 4.613272 3.474300 4.914449 3.348689 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474932 6.433504 0.000000 9 N 9.131041 11.230562 7.624182 0.000000 10 C 1.320067 1.359437 5.761561 9.920789 0.000000 11 C 2.203360 1.321601 5.650850 11.285683 2.088324 12 C 2.438496 3.602092 3.345678 9.962211 3.475262 13 C 3.300265 4.376340 2.955465 9.966889 4.273120 14 C 4.630824 5.868312 2.474252 10.036394 5.727117 15 C 5.748508 6.879060 3.182199 10.375062 6.761514 16 C 4.758315 6.437560 1.302995 8.884967 6.017178 17 C 6.085878 8.072794 2.305154 7.760254 7.403928 18 C 5.283106 7.386459 1.379654 6.861987 6.590361 19 C 8.208981 10.364217 6.481941 1.159880 9.083746 20 C 5.648062 7.875387 2.463316 5.387406 6.879393 21 C 6.533262 8.783978 3.726332 4.831219 7.726667 22 C 7.240623 9.496109 4.871023 3.508736 8.328551 23 C 7.164399 9.380459 5.079471 2.595287 8.158215 24 C 6.364694 8.532688 4.247537 3.509175 7.356312 25 C 5.555478 7.741210 2.868493 4.831925 6.676519 26 C 3.991758 4.275326 4.420378 11.307526 4.588528 27 C 4.331409 4.332042 5.187057 11.480843 4.663789 28 C 5.392820 4.860983 6.538105 12.795220 5.474001 29 C 6.086672 5.317371 7.208604 13.880503 6.151052 30 C 5.850811 5.267356 6.681811 13.746667 6.093935 31 C 4.871842 4.764838 5.351196 12.525489 5.361314 32 H 2.099332 2.151403 6.395886 9.641992 1.080850 33 H 3.231524 2.148821 6.124513 12.221607 3.147901 34 H 3.268760 5.018962 1.925025 8.128760 4.392281 35 H 5.106482 6.100385 3.316502 10.930579 6.141483 36 H 6.957760 8.970606 3.347953 7.718754 8.264938 37 H 6.898785 9.103363 4.065839 5.634890 8.117197 38 H 8.059135 10.298296 5.827811 3.491495 9.117076 39 H 6.625533 8.681130 4.887633 3.492215 7.495298 40 H 5.167453 7.238750 2.525562 5.645400 6.259080 41 H 4.124600 4.412979 4.937201 10.679671 4.471877 42 H 7.022607 6.023984 8.283296 14.882929 6.958536 43 H 6.649932 5.944131 7.440705 14.656571 6.867212 44 H 3.262948 3.968441 4.036675 10.874866 4.124994 45 H 2.523223 4.196270 2.737824 9.113290 3.756671 46 H 5.645679 6.911307 3.002046 9.651286 6.644046 47 H 6.656639 7.875633 3.486544 10.576465 7.732699 48 H 6.074327 6.860941 4.184705 11.331247 6.938544 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346463 1.553548 0.000000 14 C 4.760470 2.549200 1.563820 0.000000 15 C 5.839386 3.921315 2.560322 1.535519 0.000000 16 C 5.443265 2.968098 2.521189 1.506490 2.487513 17 C 7.221051 4.774984 4.810126 3.917141 4.683910 18 C 6.669090 4.355404 4.256068 3.668842 4.359584 19 C 10.331702 8.891795 8.888467 8.909167 9.276996 20 C 7.373603 5.318899 5.260985 4.931324 5.495015 21 C 8.342037 6.338742 6.491658 6.137469 6.787024 22 C 9.213098 7.410289 7.553654 7.333923 7.902475 23 C 9.216879 7.603637 7.587292 7.527949 7.942451 24 C 8.350082 6.780024 6.569386 6.589088 6.879183 25 C 7.385763 5.594898 5.321903 5.229741 5.568087 26 C 3.218352 2.512439 1.526216 2.538109 3.003434 27 C 3.606828 3.567895 2.533199 3.629256 3.682254 28 C 4.238073 4.702652 3.806464 4.778921 4.684788 29 C 4.539339 5.064519 4.351075 5.133807 5.125890 30 C 4.231276 4.383474 3.849079 4.427613 4.658526 31 C 3.574325 3.107886 2.562985 3.125103 3.624819 32 H 3.132001 4.461947 5.200801 6.636763 7.616060 33 H 1.080474 2.854693 3.539692 4.812784 5.838522 34 H 4.377355 2.655993 1.924538 2.487250 3.074901 35 H 4.871919 2.749837 2.166449 1.092095 2.154446 36 H 8.144904 5.732953 5.869140 4.953807 5.683828 37 H 8.579901 6.488095 6.780968 6.303457 7.066997 38 H 10.040611 8.262536 8.509997 8.263269 8.882845 39 H 8.603949 7.243281 6.914084 7.064308 7.216228 40 H 6.853617 5.129592 4.619124 4.608365 4.789446 41 H 3.914868 3.808136 2.725533 3.871163 3.833128 42 H 5.362802 6.109109 5.433931 6.185438 6.093708 43 H 4.885538 5.066540 4.698369 5.102204 5.371523 44 H 2.733060 1.090352 2.190388 2.807513 4.226513 45 H 3.308903 1.090306 2.180508 2.762171 4.198940 46 H 6.024483 4.220785 2.782033 2.169590 1.092042 47 H 6.795266 4.715256 3.510885 2.171453 1.092338 48 H 5.800458 4.242324 2.824932 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734820 6.613605 5.702111 0.000000 20 C 3.596578 2.537499 1.474666 4.227526 0.000000 21 C 4.716917 3.034747 2.503540 3.719554 1.400270 22 C 5.972903 4.411610 3.775450 2.453540 2.420886 23 C 6.316405 5.202675 4.266711 1.435407 2.792119 24 C 5.538520 4.939376 3.764811 2.453732 2.421042 25 C 4.155921 3.756650 2.486864 3.720024 1.399888 26 C 3.866644 6.243116 5.748418 10.258333 6.749357 27 C 4.882132 7.240730 6.554650 10.497532 7.363629 28 C 6.137795 8.534623 7.908688 11.833298 8.745130 29 C 6.585757 8.991469 8.551209 12.879049 9.538999 30 C 5.874263 8.214336 7.955355 12.693650 9.079829 31 C 4.527891 6.848527 6.598283 11.451042 7.747308 32 H 6.813583 8.023856 7.121826 8.900209 7.202426 33 H 5.697552 7.608593 7.193676 11.236377 8.050517 34 H 2.451998 4.194242 3.174508 7.071610 3.771578 35 H 2.120065 4.267415 4.329159 9.789925 5.699100 36 H 3.489657 1.079784 2.208826 6.611449 2.940126 37 H 4.822884 2.753554 2.729251 4.584707 2.161175 38 H 6.859454 5.077053 4.648563 2.675474 3.403656 39 H 6.179953 5.875696 4.633376 2.675766 3.404001 40 H 3.778791 4.023071 2.686566 4.593499 2.150985 41 H 4.903999 7.143180 6.283064 9.739462 6.904964 42 H 7.650929 10.059269 9.629036 13.897656 10.610878 43 H 6.517921 8.773558 8.655011 13.585551 9.854569 44 H 3.355904 5.095307 4.951008 9.787795 6.059359 45 H 2.579882 3.931284 3.509419 8.029922 4.423666 46 H 2.771801 4.805582 4.202194 8.590294 5.102654 47 H 2.697379 4.500992 4.416689 9.468552 5.611704 48 H 3.440364 5.716438 5.412407 10.249482 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005691 9.042182 8.997691 7.904389 6.702293 27 C 8.678500 9.580657 9.337009 8.131193 7.056140 28 C 10.061696 10.963935 10.697464 9.471479 8.420865 29 C 10.818137 11.820067 11.680444 10.509898 9.377773 30 C 10.293798 11.396297 11.419278 10.342832 9.121048 31 C 8.937358 10.064314 10.147518 9.121734 7.867523 32 H 7.961010 8.394946 8.119168 7.370080 6.881476 33 H 9.047401 10.006071 10.068902 9.184541 8.136877 34 H 5.091069 5.977848 5.817869 4.708861 3.526303 35 H 6.793409 8.061476 8.385649 7.534649 6.162427 36 H 2.942672 4.262036 5.272453 5.281624 4.281396 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238509 9.025732 8.650155 7.391600 6.418395 42 H 11.896125 12.886902 12.719256 11.529055 10.418868 43 H 11.021565 12.176238 12.282555 11.252424 9.997892 44 H 6.996655 8.149027 8.469386 7.717577 6.493411 45 H 5.341938 6.429296 6.724747 6.024464 4.851826 46 H 6.461398 7.448565 7.318923 6.159295 4.927805 47 H 6.817027 7.974650 8.117548 7.145109 5.828708 48 H 7.844016 8.946147 8.937919 7.824537 6.542473 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558383 5.491001 6.267695 7.034796 7.088543 33 H 3.050970 3.546322 3.921078 3.901360 3.445878 34 H 3.196726 3.609198 4.993517 5.877000 5.634877 35 H 2.758590 4.040289 4.998818 5.055936 4.099687 36 H 7.296778 8.315932 9.604801 10.031298 9.209696 37 H 8.304505 9.118042 10.486889 11.128974 10.480302 38 H 10.013507 10.596803 11.980972 12.806987 12.337499 39 H 8.131359 8.173702 9.460894 10.592093 10.566665 40 H 5.897901 6.136949 7.479915 8.485690 8.319972 41 H 2.146072 1.081635 2.145964 3.402896 3.867486 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377209 2.162173 1.083382 44 H 2.753119 3.993512 4.929160 4.988487 4.059690 45 H 3.461373 4.469062 5.690012 6.121759 5.431179 46 H 3.332411 3.678399 4.770480 5.475858 5.248009 47 H 4.010065 4.742925 5.666526 5.989635 5.425119 48 H 2.668692 3.205900 3.956518 4.270598 3.875142 31 32 33 34 35 31 C 0.000000 32 H 6.397966 0.000000 33 H 2.983399 4.162814 0.000000 34 H 4.434694 5.028124 4.942252 0.000000 35 H 2.824041 7.125558 4.716784 3.490233 0.000000 36 H 7.846218 8.838160 8.537201 5.234517 5.212476 37 H 9.101666 8.418704 9.218649 5.621547 6.806369 38 H 10.990861 9.141528 10.837601 6.998567 8.928212 39 H 9.422075 7.417895 9.465127 4.995633 8.072096 40 H 7.124487 6.528230 7.565058 2.751867 5.623878 41 H 3.367036 5.153639 4.130053 3.169738 4.522751 42 H 3.386796 7.792940 4.663338 6.930435 6.063194 43 H 2.135623 7.880966 3.960699 6.556436 4.572402 44 H 2.822170 5.161152 2.695154 3.633991 2.562054 45 H 4.114045 4.606096 3.796251 2.540250 3.070550 46 H 4.258795 7.390750 6.181439 2.647062 3.061419 47 H 4.432376 8.587006 6.758007 3.887982 2.512293 48 H 3.076397 7.833019 5.641084 3.742179 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726887 2.457287 0.000000 39 H 6.291968 4.957421 4.303631 0.000000 40 H 4.747591 4.298185 4.956597 2.472026 0.000000 41 H 8.218916 8.789548 10.064189 7.331630 5.454512 42 H 11.095219 12.212042 13.878335 11.570466 9.507073 43 H 9.719888 11.124392 13.085687 11.528633 9.238313 44 H 5.985352 7.000046 8.945170 8.242318 6.076011 45 H 4.836757 5.447716 7.241254 6.598984 4.561661 46 H 5.816436 6.898890 8.475473 6.380538 4.040497 47 H 5.392961 7.007404 8.908423 7.556107 5.157917 48 H 6.714260 8.125767 9.936622 8.085518 5.700055 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476359 5.985459 4.539445 0.000000 45 H 4.538425 7.176934 6.087825 1.771893 0.000000 46 H 3.518054 6.435679 6.082401 4.762046 4.411720 47 H 4.911843 6.909025 6.005483 4.906290 4.853276 48 H 3.563986 5.171780 4.573256 4.423877 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318842 0.0729697 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651979317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227412586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000287 0.000114 -0.000127 Rot= 1.000000 -0.000004 -0.000002 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3661 3571. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3661 3571. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000189 0.000001875 0.000001440 2 9 0.000000312 0.000001772 0.000001318 3 9 -0.000001725 -0.000000483 -0.000000610 4 8 -0.000000518 -0.000000259 -0.000000113 5 7 0.000001727 -0.000000228 0.000000058 6 7 0.000001511 -0.000001339 -0.000000499 7 7 0.000002076 -0.000001259 -0.000000881 8 7 -0.000000162 0.000000337 0.000000079 9 7 -0.000000249 -0.000003080 -0.000001979 10 6 0.000001837 -0.000001733 -0.000000324 11 6 0.000002002 -0.000000699 0.000000326 12 6 0.000001150 0.000000337 0.000000329 13 6 -0.000000193 -0.000000320 0.000000097 14 6 -0.000000513 0.000001314 0.000000552 15 6 -0.000001644 0.000001631 0.000000463 16 6 -0.000000483 0.000001440 0.000000535 17 6 0.000000216 0.000001223 0.000000770 18 6 -0.000000218 0.000000448 0.000000683 19 6 0.000000080 -0.000002453 -0.000001901 20 6 -0.000000015 -0.000000156 -0.000000272 21 6 0.000000384 -0.000000567 -0.000000017 22 6 0.000000700 -0.000000989 -0.000000684 23 6 -0.000000075 -0.000001718 -0.000000617 24 6 -0.000000802 -0.000001808 -0.000001248 25 6 -0.000000348 -0.000000923 -0.000000700 26 6 -0.000000606 0.000000808 0.000000278 27 6 -0.000000791 -0.000000128 -0.000000163 28 6 -0.000001158 0.000000018 -0.000000578 29 6 -0.000000797 0.000000752 0.000000251 30 6 -0.000000137 0.000001253 0.000000736 31 6 0.000000146 0.000001072 0.000000832 32 1 0.000002447 -0.000002422 -0.000001129 33 1 0.000001796 0.000000045 0.000000351 34 1 -0.000000370 -0.000000214 -0.000000621 35 1 -0.000000422 0.000001803 0.000001122 36 1 0.000000467 0.000001529 0.000000839 37 1 0.000000988 0.000000248 0.000000352 38 1 0.000000882 -0.000001067 -0.000000486 39 1 -0.000000977 -0.000002232 -0.000001662 40 1 -0.000001016 -0.000000970 -0.000000818 41 1 -0.000001138 -0.000000697 -0.000000584 42 1 -0.000001036 0.000000710 0.000000389 43 1 -0.000000100 0.000001890 0.000001150 44 1 0.000001256 0.000000928 0.000000894 45 1 0.000001307 0.000000145 0.000000617 46 1 -0.000001995 0.000000809 0.000000097 47 1 -0.000002076 0.000001910 0.000000805 48 1 -0.000001912 0.000001447 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000343 RMS 0.000000092 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 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -2.29D-08 DEPred=-2.30D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.61D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00127 0.00271 0.00329 0.00462 Eigenvalues --- 0.00633 0.00803 0.00882 0.00935 0.01187 Eigenvalues --- 0.01335 0.01457 0.01659 0.01763 0.01829 Eigenvalues --- 0.01873 0.01982 0.01987 0.02099 0.02100 Eigenvalues --- 0.02128 0.02174 0.02222 0.02242 0.02281 Eigenvalues --- 0.02356 0.02416 0.02458 0.02718 0.02863 Eigenvalues --- 0.03042 0.03156 0.03361 0.03679 0.04032 Eigenvalues --- 0.04364 0.04720 0.04967 0.05091 0.05162 Eigenvalues --- 0.05169 0.05353 0.05644 0.06029 0.06504 Eigenvalues --- 0.07212 0.07644 0.08075 0.08615 0.10353 Eigenvalues --- 0.10925 0.11410 0.12076 0.13114 0.13395 Eigenvalues --- 0.13719 0.13911 0.14509 0.14697 0.14970 Eigenvalues --- 0.15059 0.15337 0.15698 0.16129 0.16295 Eigenvalues --- 0.16981 0.17660 0.18181 0.18877 0.19540 Eigenvalues --- 0.19761 0.20109 0.20902 0.21156 0.21649 Eigenvalues --- 0.21980 0.22312 0.22481 0.22744 0.23324 Eigenvalues --- 0.23414 0.24027 0.24397 0.25116 0.25878 Eigenvalues --- 0.26840 0.27381 0.28002 0.28677 0.29355 Eigenvalues --- 0.29632 0.30886 0.31480 0.31587 0.33329 Eigenvalues --- 0.33572 0.34205 0.34264 0.34503 0.34594 Eigenvalues --- 0.34776 0.35018 0.35280 0.35478 0.35580 Eigenvalues --- 0.35620 0.35648 0.35936 0.36021 0.36320 Eigenvalues --- 0.36541 0.36783 0.37241 0.37883 0.38483 Eigenvalues --- 0.38886 0.40570 0.41094 0.42420 0.43149 Eigenvalues --- 0.43916 0.44268 0.44981 0.45051 0.46438 Eigenvalues --- 0.47488 0.48298 0.48844 0.49186 0.49645 Eigenvalues --- 0.50991 0.51739 0.52532 0.53813 0.58663 Eigenvalues --- 0.59654 0.62507 1.22347 Eigenvalue 1 is 7.42D-06 Eigenvector: D65 D67 D63 D76 D66 1 0.34023 0.32929 0.31035 -0.24408 0.22557 D68 D75 D64 D74 A85 1 0.21463 -0.19778 0.19569 -0.18631 0.15888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-4.70679597D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66852 0.00025 0.01639 0.28265 0.03219 Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 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2.04361 D51 -1.06621 0.00000 0.00000 0.00000 0.00000 -1.06621 D52 -2.13092 0.00000 0.00000 0.00000 0.00000 -2.13092 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00724 0.00000 0.00000 0.00002 0.00001 1.00725 D55 3.10365 0.00000 0.00000 0.00001 0.00001 3.10366 D56 -1.08913 0.00000 0.00000 0.00002 0.00001 -1.08911 D57 -1.13136 0.00000 0.00000 0.00002 0.00002 -1.13134 D58 0.96505 0.00000 0.00000 0.00001 0.00001 0.96506 D59 3.05546 0.00000 0.00000 0.00002 0.00002 3.05548 D60 3.08521 0.00000 0.00000 0.00002 0.00002 3.08523 D61 -1.10157 0.00000 0.00000 0.00001 0.00001 -1.10155 D62 0.98884 0.00000 0.00000 0.00002 0.00002 0.98886 D63 2.36971 0.00000 0.00000 0.00003 0.00003 2.36974 D64 -0.78755 0.00000 0.00000 0.00002 0.00002 -0.78753 D65 -1.76448 0.00000 0.00000 0.00003 0.00003 -1.76445 D66 1.36145 0.00000 0.00000 0.00002 0.00002 1.36147 D67 0.30968 0.00000 0.00000 0.00003 0.00003 0.30971 D68 -2.84758 0.00000 0.00000 0.00002 0.00002 -2.84756 D69 -0.01465 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00001 0.00001 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D94 0.00330 0.00000 0.00000 -0.00001 -0.00001 0.00328 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 -0.00001 -0.00001 -3.10974 D102 0.02731 0.00000 0.00000 -0.00001 -0.00001 0.02731 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00001 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00002 0.00001 3.10884 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 -0.00001 -0.00001 -3.13749 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D116 3.14027 0.00000 0.00000 0.00001 0.00001 3.14029 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.151099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992873 7.928215 6.677938 2 9 0 -2.006136 10.812835 2.835763 3 9 0 2.412768 9.468097 0.000633 4 8 0 1.072936 8.393303 4.472229 5 7 0 1.117150 11.170465 5.083950 6 7 0 2.152942 10.907304 5.912683 7 7 0 2.697966 12.552991 4.460870 8 7 0 -0.511527 7.358203 6.486440 9 7 0 3.790064 4.280778 11.977708 10 6 0 3.071692 11.760913 5.500586 11 6 0 1.462202 12.146922 4.227148 12 6 0 -0.104699 10.396353 5.145730 13 6 0 -0.064387 9.169132 4.193988 14 6 0 -1.365325 8.319918 4.372661 15 6 0 -1.374368 7.104785 3.433946 16 6 0 -1.499582 7.859686 5.800835 17 6 0 -2.209216 7.235826 8.040984 18 6 0 -0.890988 7.007010 7.765549 19 6 0 2.997955 4.743238 11.267766 20 6 0 0.109636 6.428547 8.681393 21 6 0 -0.108264 6.397944 10.064265 22 6 0 0.832999 5.842879 10.916216 23 6 0 2.017527 5.315311 10.389197 24 6 0 2.251124 5.348057 9.010058 25 6 0 1.300383 5.901956 8.167087 26 6 0 0.062918 9.652264 2.751868 27 6 0 1.188398 9.324852 1.997770 28 6 0 1.313893 9.798816 0.702142 29 6 0 0.353887 10.599554 0.106105 30 6 0 -0.774606 10.932323 0.847026 31 6 0 -0.898514 10.457800 2.141559 32 1 0 4.043362 11.818436 5.970463 33 1 0 0.791433 12.526637 3.469975 34 1 0 0.903435 7.945381 5.320741 35 1 0 -2.219733 8.957767 4.136417 36 1 0 -2.757711 7.022277 8.946237 37 1 0 -1.011321 6.825101 10.486076 38 1 0 0.658492 5.824671 11.985778 39 1 0 3.169660 4.939387 8.604724 40 1 0 1.475030 5.923573 7.097904 41 1 0 1.961428 8.704518 2.430834 42 1 0 0.486482 10.952856 -0.909195 43 1 0 -1.557698 11.555742 0.432499 44 1 0 -0.946309 11.045139 4.901521 45 1 0 -0.209515 10.061760 6.178121 46 1 0 -0.495525 6.482375 3.615041 47 1 0 -2.271266 6.503878 3.600345 48 1 0 -1.365561 7.427234 2.390386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904793 0.000000 3 F 8.728035 5.419686 0.000000 4 O 4.648899 4.244154 4.790146 0.000000 5 N 5.472227 3.864862 5.515142 2.844079 0.000000 6 N 5.994997 5.174388 6.090251 3.092171 1.352374 7 N 7.660913 5.272352 5.430619 4.465855 2.190568 8 N 2.553167 5.243642 7.420839 2.763874 4.376404 9 N 9.348775 12.642740 13.124616 8.979302 10.106243 10 C 7.270122 5.812441 5.995053 4.048869 2.083854 11 C 6.606932 3.968011 5.093438 3.781699 1.344113 12 C 4.096452 3.020740 5.802699 2.419222 1.447750 13 C 4.035581 2.883907 4.879539 1.404576 2.488653 14 C 2.848973 2.997887 5.891259 2.441396 3.846327 15 C 3.717672 3.808751 5.631632 2.954252 5.045783 16 C 1.733184 4.215369 7.178844 2.944110 4.280474 17 C 1.717969 6.319064 9.539026 4.984806 5.940551 18 C 2.539574 6.326977 8.790089 4.077347 5.343963 19 C 8.191496 11.531678 12.231721 7.950345 9.115166 20 C 3.986025 7.607224 9.481502 4.743972 6.036760 21 C 4.704244 8.680117 10.819341 6.053723 7.005864 22 C 6.078562 9.902266 11.609816 6.934493 7.904381 23 C 6.760534 10.171873 11.194824 6.736230 7.952304 24 C 6.292496 9.279546 9.908107 5.590486 7.113414 25 C 4.975474 7.966983 8.980297 4.462120 6.107086 26 C 5.265381 2.373805 3.622844 2.358975 2.975726 27 C 6.429432 3.622343 2.346947 2.646519 3.596647 28 C 7.599837 4.074699 1.344996 4.030768 4.595690 29 C 7.843841 3.614724 2.351661 4.944453 5.068278 30 C 6.924227 2.342225 3.608281 4.796054 4.646179 31 C 5.600346 1.354547 4.065423 3.685212 3.637095 32 H 8.071117 6.887235 6.619803 4.774900 3.125458 33 H 6.764428 3.341517 4.900993 4.262419 2.133122 34 H 4.125954 4.781528 5.735878 0.974339 3.240819 35 H 2.849045 2.275654 6.230987 3.357537 4.114442 36 H 2.453814 7.229874 10.617896 6.047339 6.865804 37 H 4.432304 8.684410 11.342589 6.555131 7.252279 38 H 6.777206 10.756617 12.648942 7.951293 8.742032 39 H 7.114943 9.724566 9.752563 5.779559 7.445468 40 H 4.914989 7.361335 7.988383 3.627040 5.631516 41 H 6.571578 4.511156 2.587013 2.248014 3.719236 42 H 8.878003 4.500829 2.596705 5.987901 6.030164 43 H 7.363708 2.555129 4.506592 5.765473 5.379520 44 H 4.130290 2.333357 6.147289 3.360636 2.075295 45 H 3.542444 3.868245 6.737222 2.708966 2.046088 46 H 4.208152 4.652108 5.516942 2.616579 5.170745 47 H 3.467136 4.384288 6.609439 3.938755 5.954786 48 H 4.613267 3.474333 4.914449 3.348676 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474898 6.433475 0.000000 9 N 9.131021 11.230540 7.624189 0.000000 10 C 1.320066 1.359436 5.761529 9.920765 0.000000 11 C 2.203362 1.321601 5.650827 11.285670 2.088326 12 C 2.438489 3.602090 3.345649 9.962197 3.475256 13 C 3.300258 4.376336 2.955459 9.966901 4.273115 14 C 4.630813 5.868306 2.474253 10.036405 5.727109 15 C 5.748495 6.879057 3.182207 10.375079 6.761507 16 C 4.758299 6.437548 1.302994 8.884971 6.017163 17 C 6.085872 8.072787 2.305153 7.760249 7.403919 18 C 5.283078 7.386433 1.379654 6.861988 6.590332 19 C 8.208938 10.364172 6.481942 1.159881 9.083697 20 C 5.648019 7.875346 2.463315 5.387407 6.879348 21 C 6.533224 8.783938 3.726332 4.831213 7.726624 22 C 7.240580 9.496062 4.871023 3.508726 8.328500 23 C 7.164349 9.380408 5.079471 2.595287 8.158159 24 C 6.364637 8.532634 4.247537 3.509184 7.356252 25 C 5.555421 7.741159 2.868492 4.831931 6.676461 26 C 3.991751 4.275323 4.420377 11.307547 4.588526 27 C 4.331401 4.332036 5.187062 11.480876 4.663786 28 C 5.392818 4.860985 6.538108 12.795256 5.474006 29 C 6.086678 5.317387 7.208604 13.880533 6.151068 30 C 5.850816 5.267371 6.681807 13.746686 6.093947 31 C 4.871839 4.764840 5.351192 12.525502 5.361315 32 H 2.099331 2.151401 6.395852 9.641963 1.080850 33 H 3.231527 2.148822 6.124498 12.221600 3.147903 34 H 3.268738 5.018943 1.925032 8.128785 4.392262 35 H 5.106476 6.100382 3.316502 10.930587 6.141478 36 H 6.957757 8.970603 3.347953 7.718743 8.264932 37 H 6.898758 9.103331 4.065843 5.634877 8.117163 38 H 8.059096 10.298252 5.827811 3.491478 9.117029 39 H 6.625469 8.681071 4.887631 3.492232 7.495231 40 H 5.167387 7.238695 2.525561 5.645409 6.259017 41 H 4.124586 4.412967 4.937207 10.679709 4.471868 42 H 7.022619 6.024010 8.283294 14.882962 6.958560 43 H 6.649942 5.944153 7.440700 14.656586 6.867230 44 H 3.262944 3.968442 4.036645 10.874844 4.124990 45 H 2.523213 4.196264 2.737790 9.113265 3.756660 46 H 5.645665 6.911309 3.002043 9.651295 6.644040 47 H 6.656626 7.875629 3.486559 10.576488 7.732691 48 H 6.074317 6.860944 4.184710 11.331258 6.938540 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346462 1.553547 0.000000 14 C 4.760467 2.549195 1.563818 0.000000 15 C 5.839387 3.921311 2.560321 1.535518 0.000000 16 C 5.443257 2.968087 2.521188 1.506492 2.487512 17 C 7.221048 4.774979 4.810130 3.917142 4.683903 18 C 6.669069 4.355381 4.256065 3.668843 4.359588 19 C 10.331668 8.891765 8.888465 8.909171 9.277007 20 C 7.373571 5.318866 5.260979 4.931325 5.495022 21 C 8.342005 6.338713 6.491654 6.137471 6.787031 22 C 9.213061 7.410257 7.553649 7.333925 7.902484 23 C 9.216840 7.603603 7.587287 7.527951 7.942461 24 C 8.350042 6.779987 6.569379 6.589090 6.879194 25 C 7.385723 5.594860 5.321894 5.229743 5.568099 26 C 3.218348 2.512437 1.526215 2.538109 3.003443 27 C 3.606823 3.567893 2.533198 3.629256 3.682264 28 C 4.238073 4.702651 3.806461 4.778919 4.684795 29 C 4.539350 5.064524 4.351074 5.133802 5.125895 30 C 4.231287 4.383480 3.849079 4.427608 4.658532 31 C 3.574325 3.107887 2.562986 3.125103 3.624832 32 H 3.132001 4.461940 5.200796 6.636753 7.616050 33 H 1.080475 2.854701 3.539698 4.812788 5.838533 34 H 4.377341 2.655979 1.924532 2.487249 3.074896 35 H 4.871918 2.749838 2.166450 1.092097 2.154448 36 H 8.144903 5.732950 5.869144 4.953807 5.683819 37 H 8.579877 6.488074 6.780969 6.303463 7.067006 38 H 10.040576 8.262506 8.509993 8.263271 8.882852 39 H 8.603904 7.243242 6.914073 7.064308 7.216239 40 H 6.853575 5.129551 4.619112 4.608366 4.789460 41 H 3.914858 3.808128 2.725528 3.871162 3.833134 42 H 5.362820 6.109116 5.433930 6.185430 6.093708 43 H 4.885555 5.066550 4.698370 5.102200 5.371528 44 H 2.733063 1.090353 2.190386 2.807507 4.226511 45 H 3.308903 1.090307 2.180511 2.762172 4.198938 46 H 6.024489 4.220779 2.782036 2.169587 1.092042 47 H 6.795263 4.715250 3.510884 2.171451 1.092338 48 H 5.800465 4.242330 2.824933 2.174006 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226554 1.365996 0.000000 19 C 7.734819 6.613603 5.702111 0.000000 20 C 3.596576 2.537498 1.474666 4.227526 0.000000 21 C 4.716916 3.034750 2.503541 3.719552 1.400269 22 C 5.972903 4.411613 3.775452 2.453534 2.420887 23 C 6.316404 5.202676 4.266712 1.435406 2.792121 24 C 5.538519 4.939373 3.764811 2.453733 2.421044 25 C 4.155919 3.756647 2.486863 3.720025 1.399889 26 C 3.866644 6.243118 5.748418 10.258338 6.749356 27 C 4.882135 7.240735 6.554656 10.497547 7.363635 28 C 6.137796 8.534625 7.908692 11.833315 8.745136 29 C 6.585754 8.991467 8.551208 12.879060 9.539000 30 C 5.874258 8.214332 7.955350 12.693653 9.079824 31 C 4.527889 6.848524 6.598278 11.451041 7.747301 32 H 6.813567 8.023846 7.121795 8.900153 7.202378 33 H 5.697551 7.608594 7.193662 11.236351 8.050493 34 H 2.452004 4.194257 3.174520 7.071621 3.771589 35 H 2.120067 4.267416 4.329159 9.789926 5.699098 36 H 3.489656 1.079783 2.208826 6.611445 2.940125 37 H 4.822889 2.753565 2.729256 4.584701 2.161175 38 H 6.859453 5.077057 4.648564 2.675468 3.403656 39 H 6.179949 5.875691 4.633374 2.675770 3.404002 40 H 3.778788 4.023068 2.686564 4.593499 2.150985 41 H 4.904001 7.143187 6.283072 9.739481 6.904974 42 H 7.650924 10.059265 9.629034 13.897669 10.610879 43 H 6.517916 8.773551 8.655003 13.585550 9.854561 44 H 3.355888 5.095295 4.950980 9.787760 6.059321 45 H 2.579873 3.931281 3.509391 8.029883 4.423626 46 H 2.771788 4.805559 4.202184 8.590296 5.102650 47 H 2.697381 4.500986 4.416699 9.468573 5.611721 48 H 3.440369 5.716437 5.412410 10.249487 6.538375 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399708 0.000000 24 C 2.789324 2.426802 1.399166 0.000000 25 C 2.414451 2.789201 2.407534 1.386114 0.000000 26 C 8.005689 9.042180 8.997691 7.904390 6.702293 27 C 8.678506 9.580664 9.337018 8.131203 7.056149 28 C 10.061701 10.963941 10.697474 9.471490 8.420874 29 C 10.818136 11.820067 11.680449 10.509905 9.377777 30 C 10.293790 11.396290 11.419276 10.342832 9.121046 31 C 8.937349 10.064305 10.147513 9.121731 7.867519 32 H 7.960964 8.394891 8.119104 7.370011 6.881412 33 H 9.047375 10.006041 10.068871 9.184511 8.136848 34 H 5.091082 5.977860 5.817878 4.708865 3.526307 35 H 6.793407 8.061475 8.385649 7.534650 6.162427 36 H 2.942677 4.262041 5.272453 5.281620 4.281392 37 H 1.084388 2.133377 3.385671 3.873479 3.402040 38 H 2.146804 1.083858 2.157660 3.408600 3.873035 39 H 3.873298 3.408706 2.157098 1.083981 2.147618 40 H 3.395754 3.872753 3.390707 2.142398 1.083569 41 H 8.238518 9.025743 8.650168 7.391613 6.418406 42 H 11.896124 12.886903 12.719263 11.529063 10.418873 43 H 11.021554 12.176229 12.282550 11.252422 9.997889 44 H 6.996618 8.148988 8.469347 7.717538 6.493372 45 H 5.341902 6.429256 6.724704 6.024418 4.851778 46 H 6.461393 7.448563 7.318924 6.159299 4.927808 47 H 6.817042 7.974669 8.117570 7.145133 5.828732 48 H 7.844021 8.946151 8.937924 7.824541 6.542477 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825257 2.428923 1.384938 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394890 2.378959 2.720464 2.394091 1.384320 32 H 5.558380 5.490999 6.267700 7.034812 7.088555 33 H 3.050973 3.546322 3.921081 3.901374 3.445893 34 H 3.196722 3.609194 4.993512 5.876995 5.634872 35 H 2.758586 4.040286 4.998812 5.055926 4.099678 36 H 7.296779 8.315937 9.604803 10.031295 9.209690 37 H 8.304506 9.118051 10.486896 11.128975 10.480296 38 H 10.013505 10.596810 11.980978 12.806987 12.337491 39 H 8.131358 8.173711 9.460906 10.592101 10.566665 40 H 5.897901 6.136956 7.479924 8.485695 8.319972 41 H 2.146071 1.081635 2.145965 3.402898 3.867486 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162171 1.083382 44 H 2.753117 3.993511 4.929160 4.988493 4.059697 45 H 3.461375 4.469063 5.690014 6.121766 5.431186 46 H 3.332435 3.678429 4.770509 5.475883 5.248032 47 H 4.010070 4.742933 5.666530 5.989632 5.425116 48 H 2.668704 3.205902 3.956520 4.270604 3.875157 31 32 33 34 35 31 C 0.000000 32 H 6.397966 0.000000 33 H 2.983404 4.162815 0.000000 34 H 4.434690 5.028105 4.942246 0.000000 35 H 2.824035 7.125553 4.716789 3.490233 0.000000 36 H 7.846214 8.838154 8.537203 5.234532 5.212477 37 H 9.101659 8.418669 9.218629 5.621566 6.806372 38 H 10.990851 9.141477 10.837570 6.998580 8.928211 39 H 9.422072 7.417817 9.465093 4.995630 8.072095 40 H 7.124485 6.528160 7.565027 2.751861 5.623879 41 H 3.367038 5.153630 4.130048 3.169732 4.522748 42 H 3.386796 7.792965 4.663358 6.930430 6.063181 43 H 2.135623 7.880984 3.960721 6.556432 4.572392 44 H 2.822170 5.161147 2.695164 3.633979 2.562053 45 H 4.114049 4.606083 3.796258 2.540240 3.070559 46 H 4.258821 7.390741 6.181457 2.647053 3.061420 47 H 4.432381 8.586996 6.758013 3.887984 2.512289 48 H 3.076423 7.833011 5.641104 3.742166 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726892 2.457283 0.000000 39 H 6.291963 4.957419 4.303629 0.000000 40 H 4.747587 4.298186 4.956594 2.472024 0.000000 41 H 8.218922 8.789560 10.064200 7.331641 5.454520 42 H 11.095214 12.212042 13.878336 11.570476 9.507079 43 H 9.719880 11.124383 13.085677 11.528631 9.238311 44 H 5.985342 7.000015 8.945131 8.242277 6.075971 45 H 4.836757 5.447691 7.241218 6.598935 4.561610 46 H 5.816410 6.898886 8.475469 6.380543 4.040505 47 H 5.392952 7.007420 8.908440 7.556132 5.157946 48 H 6.714257 8.125777 9.936627 8.085519 5.700060 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950461 2.518389 0.000000 44 H 4.476353 5.985467 4.539457 0.000000 45 H 4.538420 7.176942 6.087836 1.771894 0.000000 46 H 3.518080 6.435701 6.082421 4.762043 4.411709 47 H 4.911850 6.909017 6.005477 4.906283 4.853273 48 H 3.563980 5.171780 4.573272 4.423891 4.756480 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729698 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4663029964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238463150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000022 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3657 3587. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3670 3558. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000001736 0.000002873 0.000001067 2 9 -0.000000106 0.000002081 0.000001351 3 9 -0.000001920 -0.000000790 -0.000000614 4 8 -0.000000802 -0.000001149 0.000000201 5 7 0.000000769 -0.000000614 -0.000000558 6 7 0.000000698 -0.000000677 0.000000811 7 7 0.000001259 0.000000008 -0.000000843 8 7 0.000000655 0.000000639 0.000000318 9 7 -0.000001316 -0.000001076 -0.000004219 10 6 0.000003941 -0.000001774 -0.000001947 11 6 0.000003451 -0.000001026 0.000001240 12 6 -0.000000236 0.000001306 0.000000740 13 6 -0.000000399 0.000001075 -0.000000110 14 6 -0.000001540 0.000001163 0.000000977 15 6 -0.000001303 0.000000731 0.000001059 16 6 -0.000002852 0.000001011 -0.000000808 17 6 -0.000000513 0.000001303 0.000000662 18 6 0.000000049 0.000000119 0.000000637 19 6 0.000001807 -0.000005367 0.000001165 20 6 0.000000957 -0.000000689 -0.000000474 21 6 0.000000745 -0.000000543 0.000001346 22 6 -0.000001628 -0.000000197 -0.000000527 23 6 0.000000382 -0.000001684 -0.000001356 24 6 -0.000000534 -0.000001198 -0.000002087 25 6 -0.000000101 -0.000001072 -0.000000862 26 6 -0.000000534 0.000000883 -0.000000281 27 6 -0.000001859 -0.000000114 0.000000932 28 6 -0.000000627 0.000000399 -0.000001533 29 6 -0.000000649 0.000000485 0.000000672 30 6 -0.000000577 0.000001605 0.000000909 31 6 0.000001301 -0.000000535 0.000000347 32 1 0.000002631 -0.000002395 -0.000000954 33 1 0.000002040 -0.000000501 0.000000759 34 1 0.000000270 -0.000000731 0.000000123 35 1 0.000000524 0.000001187 0.000001305 36 1 0.000000427 0.000001310 0.000001298 37 1 0.000000716 0.000000324 0.000000097 38 1 0.000000982 -0.000001009 -0.000000576 39 1 -0.000000898 -0.000002442 -0.000001650 40 1 -0.000001172 -0.000001121 -0.000000835 41 1 -0.000001122 -0.000000495 -0.000000902 42 1 -0.000000847 0.000000959 0.000000343 43 1 -0.000000337 0.000002078 0.000001187 44 1 0.000001467 0.000000794 0.000001004 45 1 0.000001306 0.000000085 -0.000000477 46 1 -0.000002164 0.000000784 -0.000000214 47 1 -0.000002101 0.000001865 0.000000700 48 1 -0.000001976 0.000002132 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005367 RMS 0.000001349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003027 RMS 0.000000510 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 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= 1.06D-10 DEPred=-1.15D-11 R=-9.17D+00 Trust test=-9.17D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00003 0.00236 0.00321 0.00385 0.00525 Eigenvalues --- 0.00761 0.00787 0.00859 0.01155 0.01361 Eigenvalues --- 0.01535 0.01586 0.01612 0.01717 0.01796 Eigenvalues --- 0.01899 0.01980 0.02001 0.02081 0.02127 Eigenvalues --- 0.02144 0.02172 0.02196 0.02238 0.02273 Eigenvalues --- 0.02439 0.02453 0.02547 0.02656 0.02775 Eigenvalues --- 0.03028 0.03368 0.03753 0.03852 0.04423 Eigenvalues --- 0.04558 0.04793 0.05148 0.05219 0.05264 Eigenvalues --- 0.05407 0.05479 0.06063 0.06236 0.06951 Eigenvalues --- 0.07485 0.08043 0.08307 0.08469 0.10961 Eigenvalues --- 0.11279 0.11603 0.12111 0.12476 0.13458 Eigenvalues --- 0.13724 0.13792 0.14632 0.14899 0.14998 Eigenvalues --- 0.15138 0.15457 0.15543 0.16348 0.16566 Eigenvalues --- 0.17109 0.17217 0.17850 0.18561 0.19201 Eigenvalues --- 0.19947 0.20191 0.20632 0.20994 0.21830 Eigenvalues --- 0.22055 0.22262 0.22462 0.22700 0.22785 Eigenvalues --- 0.23473 0.23949 0.24445 0.24820 0.26069 Eigenvalues --- 0.26668 0.27367 0.28721 0.29154 0.30442 Eigenvalues --- 0.30947 0.31282 0.31647 0.32136 0.33776 Eigenvalues --- 0.34082 0.34119 0.34469 0.34628 0.34708 Eigenvalues --- 0.34821 0.35348 0.35453 0.35527 0.35563 Eigenvalues --- 0.35582 0.35710 0.35935 0.36191 0.36420 Eigenvalues --- 0.36661 0.37167 0.37913 0.37971 0.38744 Eigenvalues --- 0.39801 0.40967 0.42305 0.42880 0.43161 Eigenvalues --- 0.44052 0.44595 0.45307 0.45742 0.46877 Eigenvalues --- 0.47378 0.47974 0.48524 0.49448 0.49901 Eigenvalues --- 0.50902 0.51986 0.52335 0.53876 0.57676 Eigenvalues --- 0.58819 0.61651 1.25449 Eigenvalue 1 is 2.66D-05 Eigenvector: D61 D60 D58 D55 D57 1 -0.28991 -0.28376 -0.28071 -0.27833 -0.27456 D62 D54 D59 D56 D19 1 -0.27348 -0.27218 -0.26427 -0.26190 0.19209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-1.26400330D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05186 0.94955 -0.00355 0.01155 -0.00940 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 -0.00001 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 -0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71252 0.00000 0.00000 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00001 1.56337 A2 1.86041 0.00000 0.00001 -0.00001 0.00000 1.86041 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11320 0.00000 0.00001 -0.00001 0.00000 2.11320 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78843 A7 1.78574 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 -0.00001 0.00000 2.15150 A12 1.92892 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14438 0.00000 0.00000 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00000 -0.00001 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00001 0.00001 1.90046 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00001 0.00001 1.93142 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00001 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 -0.00001 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00001 1.86973 A24 1.91494 0.00000 0.00000 -0.00001 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92757 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00001 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14654 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09278 0.00000 0.00000 0.00000 -0.00001 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00001 2.09930 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14155 0.00000 0.00001 -0.00001 0.00001 3.14156 A85 3.14184 0.00000 -0.00002 0.00000 -0.00003 3.14181 D1 0.00029 0.00000 -0.00001 0.00000 -0.00001 0.00028 D2 3.12757 0.00000 0.00000 0.00000 0.00000 3.12757 D3 0.00805 0.00000 0.00001 0.00000 0.00001 0.00805 D4 -3.11317 0.00000 0.00001 0.00000 0.00001 -3.11317 D5 1.26607 0.00000 0.00001 -0.00001 0.00001 1.26608 D6 -0.84724 0.00000 0.00001 0.00001 0.00002 -0.84722 D7 -2.94836 0.00000 0.00001 -0.00001 0.00001 -2.94835 D8 0.00503 0.00000 -0.00001 0.00000 -0.00001 0.00503 D9 3.08677 0.00000 -0.00001 -0.00001 -0.00002 3.08675 D10 -0.00601 0.00000 0.00000 0.00001 0.00001 -0.00599 D11 -3.13994 0.00000 0.00000 -0.00001 -0.00001 -3.13995 D12 -3.08142 0.00000 0.00000 0.00002 0.00002 -3.08140 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-0.00873 D124 -3.13979 0.00000 0.00001 0.00001 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.015199D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992863 7.928247 6.677965 2 9 0 -2.006140 10.812822 2.835744 3 9 0 2.412779 9.468089 0.000637 4 8 0 1.072922 8.393304 4.472252 5 7 0 1.117135 11.170474 5.083946 6 7 0 2.152914 10.907331 5.912703 7 7 0 2.697974 12.552963 4.460830 8 7 0 -0.511534 7.358198 6.486446 9 7 0 3.790106 4.280807 11.977690 10 6 0 3.071679 11.760916 5.500581 11 6 0 1.462208 12.146899 4.227121 12 6 0 -0.104717 10.396365 5.145726 13 6 0 -0.064397 9.169136 4.193991 14 6 0 -1.365334 8.319924 4.372669 15 6 0 -1.374369 7.104795 3.433950 16 6 0 -1.499588 7.859692 5.800844 17 6 0 -2.209213 7.235840 8.041005 18 6 0 -0.890989 7.007004 7.765559 19 6 0 2.997972 4.743233 11.267757 20 6 0 0.109637 6.428535 8.681397 21 6 0 -0.108272 6.397915 10.064268 22 6 0 0.832990 5.842845 10.916215 23 6 0 2.017527 5.315295 10.389193 24 6 0 2.251132 5.348067 9.010055 25 6 0 1.300391 5.901967 8.167089 26 6 0 0.062920 9.652261 2.751866 27 6 0 1.188400 9.324848 1.997773 28 6 0 1.313901 9.798810 0.702140 29 6 0 0.353906 10.599558 0.106106 30 6 0 -0.774590 10.932327 0.847022 31 6 0 -0.898509 10.457791 2.141549 32 1 0 4.043345 11.818450 5.970466 33 1 0 0.791451 12.526586 3.469923 34 1 0 0.903406 7.945384 5.320763 35 1 0 -2.219744 8.957766 4.136427 36 1 0 -2.757707 7.022297 8.946259 37 1 0 -1.011335 6.825062 10.486077 38 1 0 0.658478 5.824622 11.985776 39 1 0 3.169674 4.939407 8.604722 40 1 0 1.475040 5.923597 7.097907 41 1 0 1.961428 8.704511 2.430836 42 1 0 0.486510 10.952872 -0.909188 43 1 0 -1.557676 11.555755 0.432496 44 1 0 -0.946330 11.045147 4.901519 45 1 0 -0.209528 10.061766 6.178114 46 1 0 -0.495542 6.482366 3.615063 47 1 0 -2.271286 6.503906 3.600316 48 1 0 -1.365526 7.427259 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904799 0.000000 3 F 8.728045 5.419685 0.000000 4 O 4.648876 4.244155 4.790169 0.000000 5 N 5.472203 3.864864 5.515146 2.844082 0.000000 6 N 5.994964 5.174393 6.090277 3.092187 1.352376 7 N 7.660894 5.272351 5.430571 4.465836 2.190571 8 N 2.553160 5.243653 7.420846 2.763860 4.376416 9 N 9.348774 12.642740 13.124584 8.979271 10.106235 10 C 7.270092 5.812442 5.995047 4.048864 2.083854 11 C 6.606914 3.968013 5.093404 3.781681 1.344110 12 C 4.096431 3.020739 5.802708 2.419226 1.447751 13 C 4.035572 2.883905 4.879548 1.404578 2.488652 14 C 2.848973 2.997885 5.891272 2.441392 3.846323 15 C 3.717691 3.808733 5.631633 2.954245 5.045774 16 C 1.733179 4.215375 7.178854 2.944097 4.280474 17 C 1.717968 6.319081 9.539038 4.984790 5.940550 18 C 2.539571 6.326997 8.790099 4.077333 5.343977 19 C 8.191496 11.531690 12.231708 7.950328 9.115178 20 C 3.986023 7.607242 9.481505 4.743958 6.036778 21 C 4.704235 8.680142 10.819350 6.053713 7.005894 22 C 6.078553 9.902289 11.609821 6.934484 7.904412 23 C 6.760528 10.171887 11.194821 6.736216 7.952325 24 C 6.292492 9.279549 9.908094 5.590466 7.113417 25 C 4.975473 7.966987 8.980288 4.462098 6.107088 26 C 5.265385 2.373804 3.622846 2.358984 2.975726 27 C 6.429436 3.622341 2.346949 2.646537 3.596649 28 C 7.599848 4.074697 1.344996 4.030789 4.595694 29 C 7.843856 3.614723 2.351660 4.944469 5.068270 30 C 6.924242 2.342224 3.608280 4.796065 4.646167 31 C 5.600355 1.354548 4.065420 3.685218 3.637093 32 H 8.071088 6.887238 6.619804 4.774902 3.125460 33 H 6.764413 3.341510 4.900923 4.262384 2.133116 34 H 4.125918 4.781525 5.735902 0.974340 3.240829 35 H 2.849041 2.275662 6.231008 3.357536 4.114442 36 H 2.453814 7.229891 10.617908 6.047323 6.865802 37 H 4.432290 8.684438 11.342601 6.555120 7.252310 38 H 6.777196 10.756645 12.648952 7.951285 8.742068 39 H 7.114943 9.724564 9.752544 5.779539 7.445466 40 H 4.914990 7.361329 7.988367 3.627012 5.631505 41 H 6.571581 4.511156 2.587013 2.248037 3.719247 42 H 8.878022 4.500826 2.596705 5.987918 6.030149 43 H 7.363726 2.555126 4.506592 5.765482 5.379503 44 H 4.130268 2.333367 6.147306 3.360643 2.075301 45 H 3.542415 3.868248 6.737223 2.708950 2.046087 46 H 4.208152 4.652107 5.516969 2.616589 5.170755 47 H 3.467180 4.384248 6.609428 3.938759 5.954781 48 H 4.613292 3.474300 4.914420 3.348642 5.237412 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 4.474909 6.433478 0.000000 9 N 9.131007 11.230517 7.624185 0.000000 10 C 1.320068 1.359440 5.761533 9.920741 0.000000 11 C 2.203359 1.321600 5.650828 11.285647 2.088320 12 C 2.438491 3.602093 3.345667 9.962200 3.475257 13 C 3.300267 4.376320 2.955466 9.966891 4.273110 14 C 4.630816 5.868293 2.474256 10.036402 5.727102 15 C 5.748499 6.879026 3.182206 10.375076 6.761492 16 C 4.758297 6.437542 1.302995 8.884971 6.017157 17 C 6.085858 8.072789 2.305154 7.760253 7.403910 18 C 5.283084 7.386444 1.379657 6.861986 6.590337 19 C 8.208948 10.364175 6.481944 1.159879 9.083700 20 C 5.648032 7.875360 2.463318 5.387406 6.879358 21 C 6.533245 8.783971 3.726335 4.831219 7.726648 22 C 7.240604 9.496096 4.871025 3.508736 8.328528 23 C 7.164367 9.380423 5.079472 2.595289 8.158173 24 C 6.364641 8.532623 4.247535 3.509179 7.356245 25 C 5.555423 7.741146 2.868491 4.831927 6.676451 26 C 3.991764 4.275294 4.420386 11.307531 4.588518 27 C 4.331423 4.331996 5.187069 11.480852 4.663779 28 C 5.392840 4.860942 6.538119 12.795232 5.474000 29 C 6.086685 5.317336 7.208616 13.880511 6.151049 30 C 5.850815 5.267330 6.681819 13.746671 6.093928 31 C 4.871846 4.764819 5.351202 12.525491 5.361308 32 H 2.099334 2.151404 6.395858 9.641936 1.080851 33 H 3.231524 2.148819 6.124493 12.221576 3.147898 34 H 3.268761 5.018939 1.925009 8.128766 4.392269 35 H 5.106477 6.100380 3.316502 10.930583 6.141476 36 H 6.957740 8.970607 3.347955 7.718756 8.264922 37 H 6.898778 9.103374 4.065843 5.634889 8.117193 38 H 8.059125 10.298298 5.827814 3.491493 9.117065 39 H 6.625472 8.681046 4.887631 3.492220 7.495216 40 H 5.167382 7.238663 2.525558 5.645403 6.258993 41 H 4.124620 4.412931 4.937213 10.679683 4.471868 42 H 7.022619 6.023948 8.283307 14.882937 6.958532 43 H 6.649933 5.944111 7.440713 14.656574 6.867205 44 H 3.262944 3.968459 4.036661 10.874847 4.124997 45 H 2.523204 4.196272 2.737801 9.113267 3.756658 46 H 5.645688 6.911296 3.002029 9.651278 6.644045 47 H 6.656639 7.875603 3.486587 10.576532 7.732686 48 H 6.074289 6.860873 4.184699 11.331237 6.938489 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346444 1.553549 0.000000 14 C 4.760453 2.549192 1.563818 0.000000 15 C 5.839358 3.921305 2.560312 1.535518 0.000000 16 C 5.443251 2.968089 2.521189 1.506492 2.487516 17 C 7.221049 4.774983 4.810133 3.917148 4.683918 18 C 6.669078 4.355401 4.256074 3.668850 4.359594 19 C 10.331669 8.891784 8.888469 8.909174 9.277008 20 C 7.373582 5.318890 5.260987 4.931331 5.495025 21 C 8.342033 6.338743 6.491667 6.137477 6.787032 22 C 9.213088 7.410289 7.553662 7.333930 7.902483 23 C 9.216850 7.603626 7.587294 7.527955 7.942461 24 C 8.350029 6.779998 6.569377 6.589090 6.879194 25 C 7.385710 5.594871 5.321893 5.229745 5.568101 26 C 3.218323 2.512441 1.526219 2.538116 3.003435 27 C 3.606790 3.567900 2.533204 3.629266 3.682259 28 C 4.238042 4.702659 3.806471 4.778932 4.684795 29 C 4.539313 5.064523 4.351079 5.133817 5.125900 30 C 4.231255 4.383474 3.849081 4.427620 4.658534 31 C 3.574309 3.107887 2.562986 3.125108 3.624821 32 H 3.131997 4.461944 5.200796 6.636750 7.616042 33 H 1.080475 2.854694 3.539664 4.812762 5.838484 34 H 4.377333 2.655986 1.924533 2.487236 3.074885 35 H 4.871916 2.749835 2.166452 1.092094 2.154445 36 H 8.144906 5.732952 5.869147 4.953812 5.683835 37 H 8.579912 6.488105 6.780982 6.303466 7.067004 38 H 10.040613 8.262541 8.510008 8.263277 8.882851 39 H 8.603881 7.243250 6.914070 7.064309 7.216240 40 H 6.853544 5.129551 4.619103 4.608365 4.789462 41 H 3.914830 3.808143 2.725539 3.871172 3.833128 42 H 5.362775 6.109111 5.433935 6.185448 6.093719 43 H 4.885522 5.066539 4.698370 5.102212 5.371534 44 H 2.733080 1.090352 2.190392 2.807505 4.226506 45 H 3.308906 1.090306 2.180503 2.762161 4.198925 46 H 6.024478 4.220790 2.782046 2.169591 1.092043 47 H 6.795236 4.715247 3.510878 2.171451 1.092339 48 H 5.800400 4.242297 2.824896 2.173997 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431271 0.000000 18 C 2.226561 1.365997 0.000000 19 C 7.734823 6.613606 5.702111 0.000000 20 C 3.596581 2.537500 1.474665 4.227526 0.000000 21 C 4.716920 3.034743 2.503537 3.719557 1.400269 22 C 5.972906 4.411605 3.775447 2.453543 2.420885 23 C 6.316407 5.202673 4.266709 1.435410 2.792117 24 C 5.538520 4.939375 3.764807 2.453734 2.421039 25 C 4.155922 3.756652 2.486862 3.720025 1.399887 26 C 3.866652 6.243129 5.748430 10.258337 6.749365 27 C 4.882142 7.240745 6.554664 10.497540 7.363640 28 C 6.137807 8.534640 7.908705 11.833309 8.745144 29 C 6.585768 8.991484 8.551224 12.879055 9.539010 30 C 5.874271 8.214350 7.955367 12.693653 9.079837 31 C 4.527898 6.848540 6.598294 11.451044 7.747314 32 H 6.813563 8.023835 7.121800 8.900156 7.202388 33 H 5.697539 7.608599 7.193670 11.236349 8.050501 34 H 2.451979 4.194230 3.174498 7.071613 3.771573 35 H 2.120065 4.267419 4.329164 9.789929 5.699103 36 H 3.489660 1.079783 2.208828 6.611454 2.940130 37 H 4.822889 2.753549 2.729250 4.584711 2.161176 38 H 6.859457 5.077047 4.648560 2.675478 3.403654 39 H 6.179951 5.875696 4.633372 2.675765 3.403999 40 H 3.778789 4.023075 2.686564 4.593499 2.150984 41 H 4.904009 7.143195 6.283079 9.739472 6.904977 42 H 7.650939 10.059284 9.629051 13.897663 10.610889 43 H 6.517931 8.773573 8.655023 13.585553 9.854577 44 H 3.355890 5.095298 4.950998 9.787778 6.059343 45 H 2.579867 3.931279 3.509407 8.029900 4.423647 46 H 2.771781 4.805554 4.202171 8.590282 5.102634 47 H 2.697405 4.501032 4.416738 9.468616 5.611760 48 H 3.440368 5.716453 5.412410 10.249471 6.538368 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399167 0.000000 25 C 2.414453 2.789203 2.407533 1.386112 0.000000 26 C 8.005704 9.042193 8.997696 7.904385 6.702289 27 C 8.678516 9.580672 9.337018 8.131193 7.056141 28 C 10.061714 10.963952 10.697476 9.471482 8.420869 29 C 10.818151 11.820080 11.680452 10.509897 9.377774 30 C 10.293809 11.396306 11.419282 10.342828 9.121045 31 C 8.937368 10.064322 10.147521 9.121727 7.867518 32 H 7.960988 8.394919 8.119120 7.370006 6.881404 33 H 9.047403 10.006068 10.068877 9.184491 8.136828 34 H 5.091070 5.977851 5.817871 4.708853 3.526290 35 H 6.793412 8.061478 8.385651 7.534648 6.162426 36 H 2.942669 4.262034 5.272454 5.281627 4.281402 37 H 1.084389 2.133378 3.385673 3.873480 3.402042 38 H 2.146803 1.083858 2.157661 3.408602 3.873036 39 H 3.873299 3.408708 2.157099 1.083982 2.147617 40 H 3.395755 3.872754 3.390707 2.142397 1.083569 41 H 8.238527 9.025750 8.650167 7.391601 6.418397 42 H 11.896140 12.886915 12.719265 11.529056 10.418870 43 H 11.021575 12.176247 12.282559 11.252419 9.997890 44 H 6.996647 8.149017 8.469369 7.717548 6.493381 45 H 5.341933 6.429287 6.724726 6.024425 4.851784 46 H 6.461374 7.448543 7.318908 6.159285 4.927797 47 H 6.817077 7.974703 8.117608 7.145173 5.828775 48 H 7.844015 8.946141 8.937909 7.824523 6.542463 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405786 1.385299 0.000000 29 C 2.825259 2.428923 1.384935 0.000000 30 C 2.443036 2.785956 2.380683 1.390394 0.000000 31 C 1.394888 2.378954 2.720462 2.394090 1.384319 32 H 5.558377 5.490998 6.267700 7.034798 7.088540 33 H 3.050920 3.546255 3.921012 3.901301 3.445832 34 H 3.196730 3.609212 4.993533 5.877009 5.634879 35 H 2.758602 4.040302 4.998833 5.055951 4.099701 36 H 7.296790 8.315946 9.604817 10.031312 9.209709 37 H 8.304523 9.118063 10.486912 11.128994 10.480318 38 H 10.013521 10.596821 11.980993 12.807004 12.337512 39 H 8.131349 8.173696 9.460892 10.592088 10.566656 40 H 5.897889 6.136941 7.479911 8.485684 8.319963 41 H 2.146072 1.081635 2.145966 3.402896 3.867484 42 H 3.908239 3.404928 2.147746 1.083161 2.162191 43 H 3.410146 3.868847 3.377206 2.162172 1.083382 44 H 2.753131 3.993526 4.929177 4.988502 4.059701 45 H 3.461373 4.469061 5.690015 6.121762 5.431181 46 H 3.332450 3.678451 4.770536 5.475912 5.248055 47 H 4.010053 4.742920 5.666515 5.989616 5.425094 48 H 2.668661 3.205860 3.956488 4.270586 3.875140 31 32 33 34 35 31 C 0.000000 32 H 6.397963 0.000000 33 H 2.983363 4.162811 0.000000 34 H 4.434692 5.028119 4.942222 0.000000 35 H 2.824054 7.125553 4.716779 3.490220 0.000000 36 H 7.846230 8.838141 8.537212 5.234507 5.212478 37 H 9.101682 8.418697 9.218668 5.621550 6.806375 38 H 10.990873 9.141513 10.837609 6.998573 8.928216 39 H 9.422064 7.417805 9.465061 4.995623 8.072093 40 H 7.124475 6.528140 7.564987 2.751841 5.623875 41 H 3.367034 5.153638 4.129989 3.169757 4.522763 42 H 3.386794 7.792942 4.663280 6.930446 6.063208 43 H 2.135623 7.880963 3.960666 6.556437 4.572416 44 H 2.822182 5.161154 2.695184 3.633981 2.562052 45 H 4.114048 4.606082 3.796262 2.540226 3.070549 46 H 4.258830 7.390753 6.181426 2.647053 3.061421 47 H 4.432350 8.586999 6.757961 3.887990 2.512270 48 H 3.076387 7.832967 5.641017 3.742134 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726882 2.457285 0.000000 39 H 6.291972 4.957421 4.303631 0.000000 40 H 4.747598 4.298185 4.956595 2.472025 0.000000 41 H 8.218930 8.789571 10.064210 7.331625 5.454503 42 H 11.095233 12.212061 13.878351 11.570463 9.507069 43 H 9.719901 11.124408 13.085699 11.528624 9.238305 44 H 5.985342 7.000045 8.945165 8.242284 6.075971 45 H 4.836756 5.447723 7.241254 6.598938 4.561604 46 H 5.816404 6.898863 8.475448 6.380535 4.040497 47 H 5.392998 7.007447 8.908472 7.556174 5.157989 48 H 6.714276 8.125771 9.936618 8.085500 5.700042 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950460 2.518389 0.000000 44 H 4.476373 5.985471 4.539453 0.000000 45 H 4.538424 7.176935 6.087827 1.771894 0.000000 46 H 3.518100 6.435737 6.082446 4.762053 4.411705 47 H 4.911844 6.909006 6.005457 4.906272 4.853272 48 H 3.563935 5.171773 4.573267 4.423865 4.756446 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774685 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318853 0.0729698 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4666024140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241456442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000023 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3666 3567. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3660 3564. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001916 0.000002503 0.000000947 2 9 0.000000762 0.000001792 0.000001259 3 9 -0.000002161 -0.000000945 -0.000000499 4 8 -0.000001522 0.000001070 -0.000001483 5 7 0.000000350 -0.000001646 0.000002638 6 7 0.000002891 0.000001095 -0.000001966 7 7 0.000002267 -0.000002347 0.000004408 8 7 0.000000438 -0.000000715 0.000001215 9 7 0.000000820 -0.000003825 -0.000001464 10 6 0.000004038 -0.000001343 -0.000001629 11 6 0.000000780 -0.000000128 -0.000004473 12 6 0.000002252 -0.000000427 -0.000000044 13 6 0.000000198 0.000001930 0.000000319 14 6 0.000000255 -0.000000486 0.000000721 15 6 -0.000002728 0.000000487 0.000001070 16 6 -0.000000527 0.000000750 0.000001570 17 6 0.000001218 0.000001044 -0.000000471 18 6 -0.000000417 0.000002350 -0.000001774 19 6 -0.000002483 -0.000001171 -0.000002841 20 6 -0.000000778 0.000000733 0.000000015 21 6 -0.000000030 -0.000000413 -0.000000079 22 6 0.000001110 -0.000001333 0.000000122 23 6 0.000001449 -0.000001704 -0.000000791 24 6 0.000000800 -0.000003061 0.000000199 25 6 -0.000001093 -0.000001398 -0.000002315 26 6 -0.000000250 -0.000001340 0.000001880 27 6 -0.000000968 -0.000000604 -0.000001228 28 6 0.000001033 -0.000000533 0.000002043 29 6 -0.000001840 0.000001654 -0.000000125 30 6 -0.000000971 0.000001380 0.000000340 31 6 -0.000001527 0.000002153 0.000000940 32 1 0.000001870 -0.000002807 -0.000001247 33 1 0.000001789 0.000000091 0.000000790 34 1 0.000000600 -0.000000804 -0.000000184 35 1 -0.000000570 0.000002583 0.000000604 36 1 0.000000318 0.000001472 0.000001213 37 1 0.000001318 -0.000000161 0.000000055 38 1 0.000000976 -0.000001019 -0.000000357 39 1 -0.000001121 -0.000001963 -0.000001549 40 1 -0.000001011 -0.000000937 -0.000000770 41 1 -0.000001036 -0.000000467 -0.000000485 42 1 -0.000000865 0.000000733 -0.000000057 43 1 0.000000031 0.000001582 0.000001419 44 1 0.000001346 0.000001162 0.000000487 45 1 0.000001027 0.000000699 0.000000680 46 1 -0.000002546 0.000001299 -0.000000155 47 1 -0.000001469 0.000001810 0.000000668 48 1 -0.000002108 0.000001208 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004473 RMS 0.000001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002967 RMS 0.000000687 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 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= 1.60D-10 DEPred=-2.02D-10 R=-7.94D-01 Trust test=-7.94D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00116 0.00194 0.00293 0.00451 0.00543 Eigenvalues --- 0.00663 0.00808 0.00833 0.01053 0.01344 Eigenvalues --- 0.01469 0.01535 0.01638 0.01819 0.01885 Eigenvalues --- 0.01905 0.02011 0.02020 0.02055 0.02130 Eigenvalues --- 0.02138 0.02173 0.02210 0.02281 0.02301 Eigenvalues --- 0.02408 0.02447 0.02529 0.02592 0.02861 Eigenvalues --- 0.03014 0.03397 0.03667 0.04028 0.04231 Eigenvalues --- 0.04671 0.04807 0.05030 0.05257 0.05306 Eigenvalues --- 0.05420 0.05651 0.06421 0.06742 0.07050 Eigenvalues --- 0.07671 0.08088 0.08332 0.08574 0.10096 Eigenvalues --- 0.11281 0.11551 0.12100 0.13376 0.13561 Eigenvalues --- 0.13793 0.14577 0.14787 0.14825 0.15109 Eigenvalues --- 0.15228 0.15419 0.15677 0.16213 0.16607 Eigenvalues --- 0.16963 0.17772 0.18787 0.18874 0.19629 Eigenvalues --- 0.19869 0.20060 0.20536 0.21193 0.21769 Eigenvalues --- 0.21883 0.22343 0.22537 0.22721 0.23032 Eigenvalues --- 0.23564 0.24410 0.24655 0.25392 0.26258 Eigenvalues --- 0.26643 0.27599 0.28264 0.29105 0.30559 Eigenvalues --- 0.31017 0.31329 0.32290 0.32666 0.33108 Eigenvalues --- 0.33930 0.34273 0.34590 0.34679 0.34848 Eigenvalues --- 0.35064 0.35226 0.35416 0.35523 0.35569 Eigenvalues --- 0.35592 0.35715 0.35919 0.36065 0.36456 Eigenvalues --- 0.36751 0.37225 0.38081 0.38348 0.39229 Eigenvalues --- 0.39824 0.40813 0.41684 0.42718 0.43156 Eigenvalues --- 0.43939 0.44591 0.45365 0.45597 0.46835 Eigenvalues --- 0.47507 0.47886 0.48995 0.49344 0.50290 Eigenvalues --- 0.50766 0.51660 0.52328 0.54183 0.57728 Eigenvalues --- 0.59150 0.62724 1.25405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-2.38780577D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03990 0.04834 0.88776 -0.00202 0.02601 Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00001 0.00000 0.00001 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00001 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 -0.00001 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11320 0.00000 0.00001 0.00000 0.00001 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78843 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00000 2.15151 A12 1.92893 0.00000 -0.00001 0.00000 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90046 0.00000 -0.00001 0.00000 -0.00001 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 -0.00001 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.405534D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992867 7.928267 6.677966 2 9 0 -2.006148 10.812806 2.835724 3 9 0 2.412805 9.468074 0.000668 4 8 0 1.072924 8.393318 4.472256 5 7 0 1.117127 11.170488 5.083952 6 7 0 2.152908 10.907347 5.912706 7 7 0 2.697948 12.553009 4.460869 8 7 0 -0.511539 7.358197 6.486442 9 7 0 3.790115 4.280765 11.977647 10 6 0 3.071665 11.760946 5.500600 11 6 0 1.462188 12.146934 4.227139 12 6 0 -0.104723 10.396373 5.145721 13 6 0 -0.064401 9.169139 4.193995 14 6 0 -1.365339 8.319922 4.372669 15 6 0 -1.374367 7.104786 3.433956 16 6 0 -1.499593 7.859697 5.800843 17 6 0 -2.209214 7.235858 8.041004 18 6 0 -0.890993 7.007015 7.765557 19 6 0 2.997978 4.743209 11.267727 20 6 0 0.109633 6.428536 8.681392 21 6 0 -0.108247 6.397948 10.064271 22 6 0 0.833019 5.842873 10.916210 23 6 0 2.017533 5.315283 10.389177 24 6 0 2.251107 5.348013 9.010033 25 6 0 1.300364 5.901921 8.167072 26 6 0 0.062917 9.652253 2.751868 27 6 0 1.188409 9.324842 1.997789 28 6 0 1.313922 9.798798 0.702159 29 6 0 0.353924 10.599534 0.106109 30 6 0 -0.774582 10.932302 0.847009 31 6 0 -0.898510 10.457777 2.141539 32 1 0 4.043331 11.818476 5.970485 33 1 0 0.791426 12.526633 3.469953 34 1 0 0.903422 7.945394 5.320769 35 1 0 -2.219747 8.957765 4.136419 36 1 0 -2.757706 7.022322 8.946262 37 1 0 -1.011289 6.825131 10.486088 38 1 0 0.658528 5.824679 11.985776 39 1 0 3.169631 4.939327 8.604689 40 1 0 1.474992 5.923531 7.097886 41 1 0 1.961437 8.704517 2.430870 42 1 0 0.486539 10.952836 -0.909188 43 1 0 -1.557670 11.555717 0.432471 44 1 0 -0.946332 11.045156 4.901497 45 1 0 -0.209554 10.061786 6.178112 46 1 0 -0.495509 6.482393 3.615044 47 1 0 -2.271253 6.503864 3.600357 48 1 0 -1.365570 7.427246 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904794 0.000000 3 F 8.728036 5.419686 0.000000 4 O 4.648879 4.244154 4.790145 0.000000 5 N 5.472196 3.864881 5.515140 2.844082 0.000000 6 N 5.994959 5.174408 6.090258 3.092184 1.352376 7 N 7.660883 5.272373 5.430610 4.465855 2.190568 8 N 2.553164 5.243655 7.420824 2.763863 4.376425 9 N 9.348782 12.642744 13.124526 8.979260 10.106245 10 C 7.270086 5.812462 5.995049 4.048873 2.083856 11 C 6.606907 3.968033 5.093429 3.781698 1.344114 12 C 4.096425 3.020748 5.802694 2.419223 1.447752 13 C 4.035565 2.883907 4.879539 1.404577 2.488660 14 C 2.848971 2.997884 5.891267 2.441399 3.846334 15 C 3.717696 3.808732 5.631631 2.954253 5.045786 16 C 1.733180 4.215374 7.178842 2.944102 4.280478 17 C 1.717968 6.319077 9.539018 4.984787 5.940540 18 C 2.539573 6.326995 8.790074 4.077332 5.343974 19 C 8.191502 11.531693 12.231655 7.950317 9.115185 20 C 3.986027 7.607245 9.481474 4.743956 6.036781 21 C 4.704249 8.680143 10.819311 6.053701 7.005873 22 C 6.078568 9.902291 11.609775 6.934469 7.904394 23 C 6.760538 10.171893 11.194777 6.736210 7.952331 24 C 6.292496 9.279562 9.908063 5.590475 7.113455 25 C 4.975474 7.966999 8.980263 4.462113 6.107128 26 C 5.265377 2.373804 3.622844 2.358976 2.975737 27 C 6.429428 3.622342 2.346946 2.646519 3.596650 28 C 7.599842 4.074700 1.344995 4.030768 4.595691 29 C 7.843850 3.614724 2.351661 4.944451 5.068272 30 C 6.924238 2.342226 3.608281 4.796054 4.646179 31 C 5.600350 1.354548 4.065422 3.685212 3.637106 32 H 8.071080 6.887256 6.619798 4.774905 3.125460 33 H 6.764406 3.341537 4.900979 4.262411 2.133120 34 H 4.125936 4.781537 5.735875 0.974341 3.240831 35 H 2.849043 2.275656 6.231002 3.357539 4.114449 36 H 2.453814 7.229888 10.617888 6.047320 6.865789 37 H 4.432307 8.684432 11.342557 6.555098 7.252265 38 H 6.777212 10.756642 12.648898 7.951264 8.742034 39 H 7.114943 9.724577 9.752514 5.779553 7.445518 40 H 4.914983 7.361343 7.988353 3.627042 5.631568 41 H 6.571569 4.511155 2.587013 2.248013 3.719236 42 H 8.878018 4.500829 2.596702 5.987899 6.030153 43 H 7.363721 2.555127 4.506593 5.765471 5.379517 44 H 4.130272 2.333370 6.147285 3.360638 2.075297 45 H 3.542398 3.868248 6.737216 2.708962 2.046092 46 H 4.208187 4.652079 5.516910 2.616568 5.170737 47 H 3.467179 4.384282 6.609440 3.938752 5.954793 48 H 4.613279 3.474287 4.914460 3.348682 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474921 6.433492 0.000000 9 N 9.131021 11.230530 7.624182 0.000000 10 C 1.320066 1.359437 5.761548 9.920756 0.000000 11 C 2.203362 1.321600 5.650845 11.285665 2.088326 12 C 2.438495 3.602091 3.345676 9.962210 3.475261 13 C 3.300272 4.376342 2.955462 9.966882 4.273124 14 C 4.630826 5.868314 2.474252 10.036392 5.727118 15 C 5.748507 6.879057 3.182193 10.375047 6.761511 16 C 4.758303 6.437550 1.302996 8.884969 6.017166 17 C 6.085852 8.072775 2.305153 7.760262 7.403901 18 C 5.283085 7.386441 1.379656 6.861990 6.590337 19 C 8.208958 10.364183 6.481941 1.159880 9.083711 20 C 5.648039 7.875363 2.463317 5.387408 6.879364 21 C 6.533223 8.783941 3.726336 4.831221 7.726621 22 C 7.240585 9.496068 4.871026 3.508738 8.328502 23 C 7.164377 9.380430 5.079473 2.595286 8.158182 24 C 6.364690 8.532674 4.247537 3.509173 7.356299 25 C 5.555474 7.741198 2.868493 4.831924 6.676507 26 C 3.991769 4.275331 4.420377 11.307514 4.588538 27 C 4.331414 4.332035 5.187053 11.480816 4.663790 28 C 5.392827 4.860978 6.538102 12.795189 5.474004 29 C 6.086679 5.317372 7.208602 13.880477 6.151059 30 C 5.850821 5.267365 6.681812 13.746654 6.093946 31 C 4.871854 4.764850 5.351198 12.525482 5.361327 32 H 2.099332 2.151403 6.395869 9.641950 1.080850 33 H 3.231526 2.148822 6.124513 12.221593 3.147904 34 H 3.268756 5.018950 1.925022 8.128747 4.392271 35 H 5.106484 6.100391 3.316504 10.930582 6.141486 36 H 6.957731 8.970585 3.347954 7.718768 8.264908 37 H 6.898728 9.103311 4.065843 5.634894 8.117134 38 H 8.059086 10.298246 5.827813 3.491500 9.117016 39 H 6.625539 8.681122 4.887629 3.492212 7.495295 40 H 5.167461 7.238747 2.525557 5.645400 6.259081 41 H 4.124598 4.412962 4.937191 10.679635 4.471869 42 H 7.022613 6.023985 8.283293 14.882899 6.958542 43 H 6.649943 5.944145 7.440707 14.656562 6.867226 44 H 3.262947 3.968444 4.036677 10.874871 4.124994 45 H 2.523221 4.196270 2.737819 9.113295 3.756669 46 H 5.645669 6.911292 3.002035 9.651263 6.644032 47 H 6.656638 7.875633 3.486541 10.576452 7.732697 48 H 6.074326 6.860937 4.184698 11.331228 6.938541 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346466 1.553548 0.000000 14 C 4.760474 2.549198 1.563821 0.000000 15 C 5.839386 3.921311 2.560317 1.535519 0.000000 16 C 5.443261 2.968092 2.521185 1.506490 2.487514 17 C 7.221041 4.774977 4.810123 3.917142 4.683913 18 C 6.669080 4.355400 4.256065 3.668844 4.359584 19 C 10.331683 8.891792 8.888459 8.909165 9.276982 20 C 7.373591 5.318895 5.260981 4.931325 5.495011 21 C 8.342015 6.338734 6.491653 6.137474 6.787028 22 C 9.213073 7.410282 7.553648 7.333927 7.902474 23 C 9.216864 7.603636 7.587288 7.527950 7.942443 24 C 8.350078 6.780029 6.569384 6.589087 6.879167 25 C 7.385760 5.594902 5.321902 5.229741 5.568074 26 C 3.218357 2.512440 1.526217 2.538113 3.003434 27 C 3.606820 3.567891 2.533199 3.629263 3.682261 28 C 4.238066 4.702648 3.806464 4.778929 4.684796 29 C 4.539337 5.064516 4.351073 5.133813 5.125897 30 C 4.231282 4.383475 3.849079 4.427618 4.658531 31 C 3.574335 3.107890 2.562987 3.125108 3.624821 32 H 3.132002 4.461946 5.200804 6.636762 7.616055 33 H 1.080474 2.854696 3.539695 4.812791 5.838525 34 H 4.377349 2.655993 1.924540 2.487256 3.074900 35 H 4.871927 2.749839 2.166451 1.092095 2.154449 36 H 8.144893 5.732944 5.869136 4.953807 5.683832 37 H 8.579867 6.488077 6.780959 6.303462 7.067007 38 H 10.040579 8.262523 8.509987 8.263272 8.882846 39 H 8.603947 7.243288 6.914080 7.064303 7.216205 40 H 6.853619 5.129597 4.619122 4.608359 4.789424 41 H 3.914852 3.808125 2.725528 3.871167 3.833132 42 H 5.362799 6.109105 5.433929 6.185443 6.093715 43 H 4.885548 5.066543 4.698369 5.102208 5.371527 44 H 2.733065 1.090353 2.190388 2.807513 4.226512 45 H 3.308907 1.090307 2.180507 2.762164 4.198931 46 H 6.024472 4.220773 2.782021 2.169588 1.092042 47 H 6.795269 4.715255 3.510882 2.171454 1.092338 48 H 5.800455 4.242316 2.824923 2.173997 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226558 1.365997 0.000000 19 C 7.734821 6.613613 5.702114 0.000000 20 C 3.596580 2.537502 1.474667 4.227528 0.000000 21 C 4.716924 3.034759 2.503545 3.719557 1.400272 22 C 5.972909 4.411621 3.775455 2.453542 2.420889 23 C 6.316409 5.202683 4.266716 1.435406 2.792122 24 C 5.538521 4.939376 3.764811 2.453729 2.421042 25 C 4.155922 3.756650 2.486864 3.720023 1.399889 26 C 3.866645 6.243117 5.748418 10.258321 6.749354 27 C 4.882133 7.240728 6.554646 10.497506 7.363619 28 C 6.137798 8.534624 7.908685 11.833269 8.745121 29 C 6.585760 8.991472 8.551208 12.879024 9.538992 30 C 5.874267 8.214343 7.955359 12.693637 9.079829 31 C 4.527894 6.848533 6.598287 11.451035 7.747310 32 H 6.813568 8.023825 7.121797 8.900165 7.202392 33 H 5.697553 7.608591 7.193673 11.236362 8.050511 34 H 2.451999 4.194237 3.174503 7.071595 3.771570 35 H 2.120067 4.267419 4.329164 9.789928 5.699104 36 H 3.489657 1.079784 2.208826 6.611463 2.940131 37 H 4.822891 2.753571 2.729256 4.584712 2.161176 38 H 6.859459 5.077065 4.648567 2.675481 3.403657 39 H 6.179949 5.875693 4.633373 2.675761 3.404000 40 H 3.778785 4.023065 2.686561 4.593498 2.150983 41 H 4.903995 7.143171 6.283053 9.739426 6.904947 42 H 7.650931 10.059272 9.629035 13.897628 10.610871 43 H 6.517925 8.773566 8.655016 13.585542 9.854571 44 H 3.355901 5.095305 4.951009 9.787798 6.059360 45 H 2.579869 3.931269 3.509411 8.029925 4.423662 46 H 2.771799 4.805582 4.202190 8.590272 5.102644 47 H 2.697385 4.501002 4.416693 9.468541 5.611703 48 H 3.440363 5.716440 5.412405 10.249465 6.538365 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407628 1.399710 0.000000 24 C 2.789325 2.426803 1.399166 0.000000 25 C 2.414455 2.789204 2.407535 1.386114 0.000000 26 C 8.005688 9.042175 8.997684 7.904384 6.702290 27 C 8.678488 9.580639 9.336991 8.131178 7.056130 28 C 10.061684 10.963916 10.697443 9.471461 8.420853 29 C 10.818129 11.820053 11.680427 10.509883 9.377763 30 C 10.293798 11.396292 11.419272 10.342825 9.121044 31 C 8.937360 10.064313 10.147516 9.121732 7.867523 32 H 7.960955 8.394888 8.119127 7.370062 6.881460 33 H 9.047388 10.006055 10.068891 9.184539 8.136876 34 H 5.091058 5.977835 5.817859 4.708855 3.526299 35 H 6.793418 8.061483 8.385654 7.534651 6.162429 36 H 2.942688 4.262053 5.272465 5.281627 4.281397 37 H 1.084389 2.133380 3.385676 3.873480 3.402042 38 H 2.146803 1.083858 2.157663 3.408601 3.873038 39 H 3.873299 3.408707 2.157097 1.083981 2.147617 40 H 3.395756 3.872756 3.390710 2.142401 1.083568 41 H 8.238487 9.025704 8.650127 7.391578 6.418378 42 H 11.896116 12.886886 12.719238 11.529037 10.418856 43 H 11.021568 12.176238 12.282552 11.252419 9.997890 44 H 6.996654 8.149026 8.469390 7.717586 6.493419 45 H 5.341928 6.429289 6.724750 6.024474 4.851833 46 H 6.461396 7.448557 7.318907 6.159272 4.927785 47 H 6.817037 7.974656 8.117542 7.145091 5.828694 48 H 7.844017 8.946143 8.937908 7.824519 6.542458 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825255 2.428921 1.384936 0.000000 30 C 2.443034 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378957 2.720464 2.394089 1.384319 32 H 5.558392 5.491002 6.267698 7.034802 7.088554 33 H 3.050973 3.546311 3.921067 3.901354 3.445882 34 H 3.196728 3.609195 4.993514 5.876996 5.634877 35 H 2.758595 4.040298 4.998829 5.055946 4.099697 36 H 7.296778 8.315930 9.604802 10.031301 9.209703 37 H 8.304498 9.118028 10.486876 11.128966 10.480301 38 H 10.013497 10.596782 11.980950 12.806971 12.337493 39 H 8.131351 8.173684 9.460872 10.592073 10.566653 40 H 5.897897 6.136940 7.479904 8.485679 8.319965 41 H 2.146071 1.081635 2.145966 3.402895 3.867485 42 H 3.908236 3.404924 2.147745 1.083161 2.162193 43 H 3.410144 3.868847 3.377209 2.162173 1.083382 44 H 2.753120 3.993509 4.929158 4.988486 4.059693 45 H 3.461374 4.469059 5.690010 6.121757 5.431180 46 H 3.332405 3.678398 4.770480 5.475857 5.248007 47 H 4.010067 4.742932 5.666536 5.989644 5.425128 48 H 2.668687 3.205905 3.956526 4.270604 3.875144 31 32 33 34 35 31 C 0.000000 32 H 6.397978 0.000000 33 H 2.983410 4.162815 0.000000 34 H 4.434697 5.028113 4.942248 0.000000 35 H 2.824048 7.125561 4.716796 3.490239 0.000000 36 H 7.846223 8.838125 8.537198 5.234513 5.212479 37 H 9.101666 8.418631 9.218625 5.621532 6.806379 38 H 10.990858 9.141456 10.837578 6.998551 8.928219 39 H 9.422069 7.417889 9.465125 4.995626 8.072093 40 H 7.124484 6.528230 7.565059 2.751866 5.623874 41 H 3.367036 5.153630 4.130035 3.169729 4.522757 42 H 3.386795 7.792946 4.663332 6.930431 6.063204 43 H 2.135621 7.880980 3.960710 6.556437 4.572409 44 H 2.822174 5.161152 2.695161 3.633993 2.562057 45 H 4.114048 4.606094 3.796256 2.540249 3.070546 46 H 4.258791 7.390734 6.181431 2.647051 3.061420 47 H 4.432381 8.587001 6.758014 3.887981 2.512299 48 H 3.076394 7.833015 5.641083 3.742174 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726906 2.457287 0.000000 39 H 6.291968 4.957420 4.303630 0.000000 40 H 4.747585 4.298184 4.956597 2.472027 0.000000 41 H 8.218907 8.789524 10.064157 7.331605 5.454498 42 H 11.095223 12.212033 13.878317 11.570443 9.507060 43 H 9.719897 11.124395 13.085686 11.528623 9.238307 44 H 5.985349 7.000034 8.945164 8.242326 6.076017 45 H 4.836742 5.447693 7.241242 6.598996 4.561670 46 H 5.816438 6.898894 8.475467 6.380507 4.040469 47 H 5.392971 7.007425 8.908432 7.556080 5.157892 48 H 6.714263 8.125774 9.936620 8.085492 5.700033 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950460 2.518393 0.000000 44 H 4.476350 5.985458 4.539449 0.000000 45 H 4.538415 7.176932 6.087827 1.771893 0.000000 46 H 3.518051 6.435678 6.082398 4.762038 4.411705 47 H 4.911847 6.909035 6.005491 4.906294 4.853270 48 H 3.563991 5.171787 4.573255 4.423872 4.756463 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318835 0.0729698 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4656585476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4232018666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000009 0.000011 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3669 3557. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3669 3557. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 0.000002066 0.000001198 2 9 0.000000514 0.000002043 0.000001100 3 9 -0.000001125 -0.000000716 -0.000001181 4 8 -0.000000679 -0.000001137 0.000000257 5 7 0.000000315 -0.000000413 -0.000000194 6 7 0.000001095 -0.000001968 -0.000000975 7 7 0.000002486 -0.000000602 -0.000000701 8 7 -0.000000477 0.000000685 0.000000568 9 7 -0.000000461 -0.000002766 -0.000002512 10 6 0.000002012 -0.000001029 -0.000001475 11 6 0.000002875 -0.000002151 0.000001709 12 6 0.000000468 0.000000870 0.000001124 13 6 0.000000324 0.000001390 -0.000000146 14 6 0.000000982 0.000000831 0.000000705 15 6 -0.000001605 0.000001920 0.000000737 16 6 -0.000000194 0.000000271 0.000001566 17 6 0.000000264 0.000001384 0.000001299 18 6 0.000000307 0.000000459 -0.000000422 19 6 0.000000482 -0.000003042 -0.000000279 20 6 0.000000031 -0.000000404 0.000001332 21 6 0.000001043 -0.000000107 -0.000002116 22 6 0.000000083 -0.000000791 -0.000000824 23 6 -0.000001276 -0.000001444 -0.000001505 24 6 -0.000000066 -0.000001195 -0.000001994 25 6 -0.000001660 -0.000000405 -0.000000508 26 6 0.000000442 0.000000333 0.000001087 27 6 -0.000001580 -0.000000299 0.000000520 28 6 -0.000001121 -0.000000019 0.000000590 29 6 -0.000000822 0.000001141 -0.000000720 30 6 -0.000000811 0.000001389 0.000000585 31 6 -0.000000053 0.000000497 0.000001306 32 1 0.000002458 -0.000002265 -0.000000888 33 1 0.000001762 -0.000000062 0.000000198 34 1 -0.000000618 0.000000126 -0.000001095 35 1 -0.000000398 0.000001788 0.000001065 36 1 0.000000574 0.000001470 0.000001061 37 1 0.000000951 -0.000000258 0.000000403 38 1 0.000001109 -0.000001126 -0.000000278 39 1 -0.000000633 -0.000002589 -0.000001753 40 1 -0.000000706 -0.000001436 -0.000000826 41 1 -0.000001075 -0.000000660 -0.000000887 42 1 -0.000001238 0.000000967 0.000000216 43 1 -0.000000146 0.000002131 0.000000908 44 1 0.000001474 0.000000792 0.000000836 45 1 0.000001546 0.000000577 -0.000000049 46 1 -0.000002383 0.000000760 -0.000000035 47 1 -0.000002078 0.000001833 0.000000797 48 1 -0.000002046 0.000001161 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003042 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002041 RMS 0.000000350 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 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= -2.32D-10 DEPred=-3.41D-10 R= 6.81D-01 Trust test= 6.81D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00246 0.00370 0.00468 0.00693 Eigenvalues --- 0.00793 0.00844 0.00927 0.01342 0.01437 Eigenvalues --- 0.01563 0.01713 0.01752 0.01886 0.01936 Eigenvalues --- 0.01999 0.02020 0.02059 0.02115 0.02156 Eigenvalues --- 0.02176 0.02216 0.02252 0.02286 0.02349 Eigenvalues --- 0.02453 0.02463 0.02558 0.02750 0.02840 Eigenvalues --- 0.03112 0.03501 0.03859 0.04143 0.04688 Eigenvalues --- 0.04750 0.04939 0.05104 0.05140 0.05302 Eigenvalues --- 0.05400 0.05766 0.06037 0.06730 0.06940 Eigenvalues --- 0.07575 0.08143 0.08622 0.08752 0.10836 Eigenvalues --- 0.11343 0.12037 0.12374 0.13379 0.13760 Eigenvalues --- 0.13974 0.14396 0.14671 0.14851 0.15012 Eigenvalues --- 0.15181 0.15498 0.15699 0.16216 0.16480 Eigenvalues --- 0.17203 0.17724 0.18953 0.19409 0.19895 Eigenvalues --- 0.20076 0.20409 0.20966 0.21459 0.21724 Eigenvalues --- 0.22120 0.22441 0.22559 0.22791 0.23568 Eigenvalues --- 0.23913 0.24441 0.24873 0.25703 0.26452 Eigenvalues --- 0.26838 0.27608 0.28355 0.28903 0.30548 Eigenvalues --- 0.30993 0.31792 0.32182 0.32856 0.33729 Eigenvalues --- 0.33975 0.34213 0.34406 0.34615 0.34837 Eigenvalues --- 0.35228 0.35291 0.35386 0.35558 0.35588 Eigenvalues --- 0.35601 0.35879 0.36054 0.36233 0.36446 Eigenvalues --- 0.36715 0.37269 0.37868 0.38496 0.39266 Eigenvalues --- 0.39790 0.41647 0.42601 0.42811 0.43380 Eigenvalues --- 0.44012 0.44483 0.45186 0.46483 0.46912 Eigenvalues --- 0.47763 0.48446 0.49041 0.49618 0.50024 Eigenvalues --- 0.51065 0.51655 0.52514 0.54032 0.58136 Eigenvalues --- 0.59736 0.63256 1.26867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-6.15848461D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13487 0.03525 0.03677 0.79518 -0.00208 Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.517677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992860 7.928265 6.677964 2 9 0 -2.006136 10.812817 2.835744 3 9 0 2.412787 9.468066 0.000651 4 8 0 1.072936 8.393319 4.472257 5 7 0 1.117133 11.170498 5.083941 6 7 0 2.152929 10.907363 5.912679 7 7 0 2.697935 12.553035 4.460840 8 7 0 -0.511530 7.358197 6.486446 9 7 0 3.790087 4.280750 11.977672 10 6 0 3.071672 11.760972 5.500565 11 6 0 1.462177 12.146947 4.227127 12 6 0 -0.104710 10.396376 5.145726 13 6 0 -0.064388 9.169142 4.193998 14 6 0 -1.365324 8.319923 4.372673 15 6 0 -1.374359 7.104789 3.433959 16 6 0 -1.499582 7.859697 5.800846 17 6 0 -2.209210 7.235854 8.041003 18 6 0 -0.890988 7.007011 7.765558 19 6 0 2.997955 4.743197 11.267748 20 6 0 0.109634 6.428530 8.681395 21 6 0 -0.108260 6.397932 10.064269 22 6 0 0.833000 5.842856 10.916214 23 6 0 2.017520 5.315273 10.389188 24 6 0 2.251109 5.348013 9.010047 25 6 0 1.300370 5.901922 8.167081 26 6 0 0.062924 9.652255 2.751872 27 6 0 1.188407 9.324839 1.997784 28 6 0 1.313911 9.798795 0.702152 29 6 0 0.353911 10.599534 0.106107 30 6 0 -0.774589 10.932304 0.847017 31 6 0 -0.898506 10.457781 2.141550 32 1 0 4.043343 11.818513 5.970439 33 1 0 0.791403 12.526641 3.469948 34 1 0 0.903433 7.945393 5.320766 35 1 0 -2.219733 8.957766 4.136423 36 1 0 -2.757703 7.022314 8.946259 37 1 0 -1.011310 6.825102 10.486081 38 1 0 0.658500 5.824653 11.985778 39 1 0 3.169637 4.939329 8.604710 40 1 0 1.475007 5.923531 7.097896 41 1 0 1.961437 8.704510 2.430854 42 1 0 0.486516 10.952837 -0.909191 43 1 0 -1.557678 11.555723 0.432485 44 1 0 -0.946326 11.045152 4.901511 45 1 0 -0.209525 10.061787 6.178118 46 1 0 -0.495506 6.482389 3.615044 47 1 0 -2.271248 6.503871 3.600363 48 1 0 -1.365565 7.427244 2.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904786 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648884 4.244153 4.790150 0.000000 5 N 5.472205 3.864859 5.515146 2.844088 0.000000 6 N 5.994983 5.174388 6.090253 3.092186 1.352375 7 N 7.660893 5.272341 5.430620 4.465870 2.190570 8 N 2.553166 5.243651 7.420830 2.763868 4.376437 9 N 9.348777 12.642743 13.124566 8.979276 10.106277 10 C 7.270108 5.812435 5.995048 4.048883 2.083857 11 C 6.606908 3.968002 5.093443 3.781709 1.344112 12 C 4.096429 3.020739 5.802701 2.419225 1.447751 13 C 4.035568 2.883905 4.879540 1.404577 2.488657 14 C 2.848971 2.997885 5.891259 2.441397 3.846333 15 C 3.717691 3.808737 5.631621 2.954255 5.045787 16 C 1.733181 4.215371 7.178840 2.944105 4.280486 17 C 1.717968 6.319069 9.539019 4.984793 5.940556 18 C 2.539573 6.326989 8.790080 4.077338 5.343992 19 C 8.191498 11.531692 12.231692 7.950333 9.115216 20 C 3.986026 7.607239 9.481488 4.743964 6.036803 21 C 4.704242 8.680134 10.819326 6.053709 7.005901 22 C 6.078560 9.902283 11.609798 6.934481 7.904424 23 C 6.760533 10.171889 11.194804 6.736222 7.952358 24 C 6.292497 9.279560 9.908087 5.590485 7.113476 25 C 4.975475 7.966997 8.980281 4.462120 6.107146 26 C 5.265373 2.373805 3.622844 2.358976 2.975729 27 C 6.429424 3.622342 2.346947 2.646522 3.596652 28 C 7.599835 4.074698 1.344996 4.030772 4.595690 29 C 7.843842 3.614723 2.351661 4.944456 5.068268 30 C 6.924227 2.342225 3.608281 4.796056 4.646168 31 C 5.600341 1.354548 4.065421 3.685212 3.637092 32 H 8.071107 6.887230 6.619795 4.774916 3.125461 33 H 6.764397 3.341501 4.900999 4.262421 2.133119 34 H 4.125939 4.781532 5.735879 0.974340 3.240842 35 H 2.849040 2.275655 6.230992 3.357537 4.114444 36 H 2.453815 7.229880 10.617889 6.047326 6.865806 37 H 4.432297 8.684423 11.342572 6.555110 7.252299 38 H 6.777204 10.756635 12.648923 7.951277 8.742068 39 H 7.114946 9.724581 9.752544 5.779565 7.445540 40 H 4.914991 7.361347 7.988370 3.627051 5.631586 41 H 6.571571 4.511156 2.587011 2.248020 3.719250 42 H 8.878007 4.500828 2.596705 5.987905 6.030148 43 H 7.363708 2.555127 4.506594 5.765473 5.379503 44 H 4.130263 2.333360 6.147297 3.360639 2.075297 45 H 3.542417 3.868245 6.737219 2.708959 2.046090 46 H 4.208184 4.652088 5.516908 2.616577 5.170748 47 H 3.467167 4.384284 6.609430 3.938754 5.954791 48 H 4.613275 3.474301 4.914448 3.348688 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474944 6.433513 0.000000 9 N 9.131069 11.230595 7.624182 0.000000 10 C 1.320067 1.359437 5.761573 9.920825 0.000000 11 C 2.203359 1.321600 5.650855 11.285706 2.088324 12 C 2.438495 3.602092 3.345678 9.962219 3.475261 13 C 3.300267 4.376341 2.955465 9.966892 4.273122 14 C 4.630827 5.868312 2.474251 10.036393 5.727119 15 C 5.748511 6.879059 3.182195 10.375053 6.761516 16 C 4.758320 6.437561 1.302995 8.884967 6.017183 17 C 6.085885 8.072797 2.305153 7.760255 7.403934 18 C 5.283118 7.386468 1.379655 6.861987 6.590373 19 C 8.209006 10.364245 6.481941 1.159880 9.083777 20 C 5.648078 7.875401 2.463316 5.387406 6.879411 21 C 6.533272 8.783988 3.726332 4.831219 7.726679 22 C 7.240636 9.496123 4.871023 3.508736 8.328567 23 C 7.164422 9.380483 5.079471 2.595287 8.158242 24 C 6.364723 8.532718 4.247537 3.509174 7.356347 25 C 5.555504 7.741235 2.868493 4.831924 6.676548 26 C 3.991755 4.275322 4.420378 11.307528 4.588525 27 C 4.331407 4.332040 5.187056 11.480843 4.663787 28 C 5.392816 4.860977 6.538105 12.795219 5.473996 29 C 6.086666 5.317360 7.208604 13.880504 6.151044 30 C 5.850804 5.267344 6.681811 13.746669 6.093925 31 C 4.871837 4.764829 5.351196 12.525491 5.361307 32 H 2.099333 2.151403 6.395901 9.642036 1.080850 33 H 3.231524 2.148820 6.124516 12.221628 3.147901 34 H 3.268771 5.018972 1.925026 8.128762 4.392293 35 H 5.106484 6.100382 3.316502 10.930581 6.141483 36 H 6.957766 8.970610 3.347953 7.718755 8.264944 37 H 6.898787 9.103364 4.065839 5.634890 8.117199 38 H 8.059143 10.298306 5.827811 3.491496 9.117087 39 H 6.625568 8.681168 4.887633 3.492214 7.495341 40 H 5.167485 7.238781 2.525563 5.645399 6.259116 41 H 4.124601 4.412983 4.937200 10.679670 4.471880 42 H 7.022600 6.023972 8.283295 14.882929 6.958526 43 H 6.649924 5.944116 7.440705 14.656574 6.867200 44 H 3.262947 3.968443 4.036670 10.874870 4.124994 45 H 2.523220 4.196270 2.737823 9.113293 3.756669 46 H 5.645682 6.911308 3.002040 9.651273 6.644049 47 H 6.656642 7.875633 3.486540 10.576453 7.732702 48 H 6.074328 6.860939 4.184702 11.331237 6.938544 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346464 1.553549 0.000000 14 C 4.760468 2.549198 1.563820 0.000000 15 C 5.839384 3.921313 2.560320 1.535518 0.000000 16 C 5.443264 2.968096 2.521188 1.506490 2.487513 17 C 7.221051 4.774982 4.810126 3.917141 4.683909 18 C 6.669095 4.355404 4.256068 3.668842 4.359582 19 C 10.331722 8.891801 8.888469 8.909166 9.276988 20 C 7.373613 5.318900 5.260985 4.931324 5.495011 21 C 8.342043 6.338740 6.491657 6.137469 6.787022 22 C 9.213106 7.410289 7.553653 7.333923 7.902471 23 C 9.216896 7.603641 7.587293 7.527948 7.942444 24 C 8.350104 6.780031 6.569389 6.589087 6.879174 25 C 7.385781 5.594904 5.321906 5.229741 5.568079 26 C 3.218349 2.512439 1.526215 2.538108 3.003433 27 C 3.606829 3.567896 2.533198 3.629255 3.682253 28 C 4.238071 4.702652 3.806463 4.778921 4.684788 29 C 4.539333 5.064520 4.351074 5.133807 5.125891 30 C 4.231267 4.383475 3.849079 4.427612 4.658525 31 C 3.574317 3.107886 2.562984 3.125102 3.624819 32 H 3.132000 4.461947 5.200804 6.636766 7.616063 33 H 1.080474 2.854694 3.539693 4.812780 5.838518 34 H 4.377362 2.655995 1.924538 2.487250 3.074897 35 H 4.871915 2.749838 2.166450 1.092095 2.154446 36 H 8.144904 5.732950 5.869139 4.953806 5.683827 37 H 8.579899 6.488090 6.780965 6.303457 7.066997 38 H 10.040616 8.262533 8.509994 8.263269 8.882842 39 H 8.603977 7.243292 6.914088 7.064307 7.216217 40 H 6.853641 5.129602 4.619129 4.608364 4.789436 41 H 3.914873 3.808136 2.725532 3.871163 3.833126 42 H 5.362795 6.109109 5.433931 6.185437 6.093708 43 H 4.885527 5.066541 4.698368 5.102203 5.371523 44 H 2.733063 1.090353 2.190388 2.807507 4.226509 45 H 3.308904 1.090307 2.180507 2.762172 4.198938 46 H 6.024482 4.220782 2.782030 2.169589 1.092042 47 H 6.795263 4.715254 3.510884 2.171453 1.092338 48 H 5.800455 4.242324 2.824931 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734820 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227526 0.000000 21 C 4.716917 3.034750 2.503540 3.719555 1.400270 22 C 5.972904 4.411612 3.775451 2.453540 2.420887 23 C 6.316406 5.202676 4.266712 1.435407 2.792119 24 C 5.538520 4.939375 3.764811 2.453731 2.421042 25 C 4.155921 3.756650 2.486864 3.720024 1.399888 26 C 3.866644 6.243115 5.748418 10.258333 6.749357 27 C 4.882132 7.240729 6.554649 10.497531 7.363628 28 C 6.137795 8.534623 7.908688 11.833297 8.745130 29 C 6.585757 8.991468 8.551209 12.879048 9.538999 30 C 5.874261 8.214335 7.955355 12.693651 9.079829 31 C 4.527889 6.848526 6.598283 11.451043 7.747308 32 H 6.813590 8.023865 7.121841 8.900248 7.202448 33 H 5.697549 7.608590 7.193679 11.236394 8.050524 34 H 2.452000 4.194243 3.174510 7.071611 3.771580 35 H 2.120065 4.267416 4.329160 9.789926 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940128 37 H 4.822885 2.753559 2.729251 4.584708 2.161175 38 H 6.859454 5.077056 4.648564 2.675475 3.403656 39 H 6.179953 5.875695 4.633375 2.675765 3.404001 40 H 3.778791 4.023070 2.686565 4.593498 2.150985 41 H 4.903999 7.143179 6.283064 9.739459 6.904963 42 H 7.650928 10.059268 9.629036 13.897655 10.610878 43 H 6.517920 8.773557 8.655010 13.585552 9.854569 44 H 3.355893 5.095296 4.951001 9.787797 6.059354 45 H 2.579881 3.931283 3.509418 8.029924 4.423665 46 H 2.771800 4.805580 4.202189 8.590282 5.102647 47 H 2.697380 4.500992 4.416686 9.468541 5.611698 48 H 3.440365 5.716438 5.412405 10.249473 6.538367 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005690 9.042180 8.997691 7.904391 6.702295 27 C 8.678497 9.580654 9.337008 8.131194 7.056141 28 C 10.061694 10.963932 10.697463 9.471480 8.420866 29 C 10.818135 11.820065 11.680443 10.509899 9.377774 30 C 10.293797 11.396295 11.419279 10.342833 9.121049 31 C 8.937356 10.064312 10.147518 9.121735 7.867524 32 H 7.961027 8.394967 8.119201 7.370121 6.881511 33 H 9.047405 10.006078 10.068916 9.184559 8.136892 34 H 5.091068 5.977848 5.817871 4.708864 3.526307 35 H 6.793410 8.061477 8.385650 7.534650 6.162427 36 H 2.942677 4.262041 5.272455 5.281623 4.281396 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083982 2.147619 40 H 3.395756 3.872755 3.390708 2.142399 1.083569 41 H 8.238505 9.025728 8.650153 7.391600 6.418396 42 H 11.896123 12.886899 12.719256 11.529055 10.418868 43 H 11.021564 12.176238 12.282556 11.252425 9.997893 44 H 6.996648 8.149021 8.469386 7.717580 6.493413 45 H 5.341934 6.429292 6.724748 6.024468 4.851829 46 H 6.461392 7.448558 7.318913 6.159282 4.927794 47 H 6.817024 7.974646 8.117539 7.145096 5.828697 48 H 7.844013 8.946142 8.937912 7.824528 6.542465 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558379 5.490998 6.267688 7.034786 7.088532 33 H 3.050968 3.546324 3.921078 3.901355 3.445868 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758590 4.040289 4.998819 5.055936 4.099686 36 H 7.296777 8.315931 9.604800 10.031297 9.209694 37 H 8.304502 9.118038 10.486886 11.128972 10.480300 38 H 10.013504 10.596799 11.980968 12.806984 12.337497 39 H 8.131362 8.173705 9.460896 10.592095 10.566668 40 H 5.897905 6.136953 7.479918 8.485693 8.319975 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753124 3.993518 4.929167 4.988495 4.059697 45 H 3.461373 4.469060 5.690011 6.121760 5.431181 46 H 3.332410 3.678398 4.770480 5.475858 5.248009 47 H 4.010065 4.742924 5.666526 5.989636 5.425119 48 H 2.668692 3.205899 3.956518 4.270599 3.875142 31 32 33 34 35 31 C 0.000000 32 H 6.397958 0.000000 33 H 2.983391 4.162813 0.000000 34 H 4.434692 5.028138 4.942258 0.000000 35 H 2.824040 7.125560 4.716778 3.490233 0.000000 36 H 7.846216 8.838170 8.537198 5.234518 5.212476 37 H 9.101663 8.418710 9.218646 5.621545 6.806371 38 H 10.990859 9.141544 10.837604 6.998565 8.928213 39 H 9.422077 7.417946 9.465151 4.995637 8.072096 40 H 7.124490 6.528271 7.565077 2.751875 5.623878 41 H 3.367036 5.153641 4.130058 3.169735 4.522751 42 H 3.386796 7.792928 4.663333 6.930433 6.063193 43 H 2.135623 7.880954 3.960688 6.556435 4.572401 44 H 2.822176 5.161152 2.695159 3.633991 2.562050 45 H 4.114048 4.606094 3.796253 2.540246 3.070556 46 H 4.258795 7.390754 6.181437 2.647054 3.061419 47 H 4.432376 8.587010 6.758002 3.887978 2.512293 48 H 3.076398 7.833020 5.641080 3.742174 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726892 2.457286 0.000000 39 H 6.291967 4.957421 4.303631 0.000000 40 H 4.747589 4.298185 4.956597 2.472026 0.000000 41 H 8.218915 8.789543 10.064184 7.331632 5.454516 42 H 11.095218 12.212039 13.878331 11.570468 9.507076 43 H 9.719886 11.124391 13.085686 11.528635 9.238315 44 H 5.985340 7.000033 8.945162 8.242324 6.076016 45 H 4.836757 5.447709 7.241249 6.598990 4.561667 46 H 5.816434 6.898887 8.475467 6.380523 4.040483 47 H 5.392961 7.007406 8.908420 7.556091 5.157903 48 H 6.714260 8.125768 9.936619 8.085506 5.700045 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476364 5.985467 4.539452 0.000000 45 H 4.538420 7.176934 6.087828 1.771894 0.000000 46 H 3.518052 6.435680 6.082401 4.762041 4.411714 47 H 4.911841 6.909026 6.005484 4.906285 4.853276 48 H 3.563984 5.171781 4.573257 4.423877 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318842 0.0729696 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4650788148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226221318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000013 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3646 3467. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000164 0.000001987 0.000001216 2 9 0.000000342 0.000001796 0.000001222 3 9 -0.000001524 -0.000000569 -0.000000699 4 8 -0.000000527 -0.000000374 -0.000000309 5 7 0.000001591 -0.000000524 0.000000065 6 7 0.000001857 -0.000001058 -0.000000311 7 7 0.000002385 -0.000001410 -0.000000227 8 7 -0.000000448 0.000000347 0.000000124 9 7 -0.000000167 -0.000002991 -0.000002078 10 6 0.000002124 -0.000001823 -0.000000617 11 6 0.000001621 -0.000000553 -0.000000196 12 6 0.000000943 0.000000265 0.000000486 13 6 -0.000000242 0.000000411 0.000000279 14 6 -0.000000687 0.000001186 0.000000712 15 6 -0.000001753 0.000001352 0.000000526 16 6 -0.000000131 0.000001081 0.000000651 17 6 0.000000187 0.000001243 0.000000934 18 6 0.000000098 0.000000567 0.000000214 19 6 0.000000080 -0.000002578 -0.000001528 20 6 -0.000000081 -0.000000323 -0.000000408 21 6 0.000000483 -0.000000226 0.000000075 22 6 0.000000492 -0.000001042 -0.000000469 23 6 0.000000005 -0.000001756 -0.000001188 24 6 -0.000000529 -0.000001794 -0.000001093 25 6 -0.000000634 -0.000001037 -0.000000769 26 6 -0.000000374 0.000000575 0.000000293 27 6 -0.000000724 -0.000000037 -0.000000486 28 6 -0.000001315 0.000000074 -0.000000220 29 6 -0.000000733 0.000000622 0.000000378 30 6 -0.000000308 0.000001346 0.000000790 31 6 -0.000000160 0.000001294 0.000000649 32 1 0.000002226 -0.000002449 -0.000001082 33 1 0.000001687 0.000000003 0.000000284 34 1 -0.000000410 -0.000000349 -0.000000262 35 1 -0.000000179 0.000001824 0.000001085 36 1 0.000000427 0.000001508 0.000001126 37 1 0.000000928 0.000000235 0.000000318 38 1 0.000000925 -0.000001023 -0.000000512 39 1 -0.000001086 -0.000002262 -0.000001613 40 1 -0.000001025 -0.000000940 -0.000000835 41 1 -0.000001112 -0.000000641 -0.000000592 42 1 -0.000001021 0.000000773 0.000000279 43 1 -0.000000092 0.000001860 0.000001187 44 1 0.000001406 0.000000931 0.000000848 45 1 0.000001259 0.000000301 0.000000389 46 1 -0.000002013 0.000000739 0.000000054 47 1 -0.000002009 0.000001926 0.000000765 48 1 -0.000001943 0.000001515 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002991 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000549 RMS 0.000000111 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 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -8.73D-11 DEPred=-7.52D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00118 0.00147 0.00206 0.00373 Eigenvalues --- 0.00723 0.00791 0.01080 0.01189 0.01315 Eigenvalues --- 0.01475 0.01638 0.01761 0.01828 0.01877 Eigenvalues --- 0.01902 0.02002 0.02108 0.02120 0.02151 Eigenvalues --- 0.02154 0.02231 0.02243 0.02294 0.02326 Eigenvalues --- 0.02425 0.02462 0.02530 0.02704 0.02730 Eigenvalues --- 0.03115 0.03433 0.03536 0.04218 0.04320 Eigenvalues --- 0.04659 0.04874 0.05057 0.05188 0.05271 Eigenvalues --- 0.05467 0.05618 0.06057 0.06151 0.06612 Eigenvalues --- 0.07608 0.07927 0.08064 0.08435 0.10285 Eigenvalues --- 0.11027 0.11781 0.12114 0.13191 0.13496 Eigenvalues --- 0.13721 0.14387 0.14626 0.14781 0.14954 Eigenvalues --- 0.15127 0.15287 0.15693 0.15900 0.16221 Eigenvalues --- 0.16806 0.17187 0.18517 0.18965 0.19629 Eigenvalues --- 0.20272 0.20488 0.20671 0.21487 0.21642 Eigenvalues --- 0.22288 0.22390 0.22520 0.23164 0.24041 Eigenvalues --- 0.24069 0.24397 0.24589 0.25527 0.26460 Eigenvalues --- 0.26784 0.27682 0.28546 0.29272 0.29393 Eigenvalues --- 0.30947 0.31366 0.32157 0.32954 0.33870 Eigenvalues --- 0.34261 0.34315 0.34460 0.34576 0.34879 Eigenvalues --- 0.35071 0.35367 0.35404 0.35551 0.35581 Eigenvalues --- 0.35707 0.35848 0.36088 0.36321 0.36555 Eigenvalues --- 0.36869 0.37455 0.38214 0.38518 0.39122 Eigenvalues --- 0.41087 0.41301 0.42066 0.42678 0.43146 Eigenvalues --- 0.44316 0.44765 0.45414 0.45982 0.46786 Eigenvalues --- 0.47328 0.47721 0.49021 0.50058 0.50754 Eigenvalues --- 0.50996 0.52342 0.53405 0.54775 0.59000 Eigenvalues --- 0.60893 0.61527 1.24400 Eigenvalue 1 is 8.67D-06 Eigenvector: D73 D75 D74 D76 D64 1 -0.31494 -0.27512 -0.26812 -0.22830 0.22477 D63 D5 D68 D66 D67 1 0.20860 -0.20480 0.20477 0.19796 0.18860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-7.88670963D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.08312 0.05746 -0.01945 -0.00953 1.05463 Iteration 1 RMS(Cart)= 0.00009692 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 3.27524 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54167 R5 2.65427 0.00000 0.00000 -0.00001 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 -0.00002 -0.00002 1.84122 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00001 0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49747 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00002 0.00002 2.93580 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00002 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 -0.00001 0.00000 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 0.00000 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 -0.00001 -0.00001 2.63595 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91279 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11321 0.00000 0.00000 0.00001 0.00001 2.11322 A5 2.25531 0.00000 0.00000 0.00001 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78573 0.00000 0.00000 -0.00001 -0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 -0.00001 -0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A11 2.15151 0.00000 0.00000 -0.00001 -0.00001 2.15150 A12 1.92893 0.00000 0.00000 0.00002 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95449 0.00000 0.00000 0.00003 0.00002 1.95451 A16 1.90045 0.00000 0.00000 0.00002 0.00002 1.90047 A17 1.86046 0.00000 0.00000 -0.00002 -0.00002 1.86044 A18 1.93142 0.00000 0.00000 -0.00002 -0.00002 1.93140 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00001 0.00001 1.86973 A24 1.91494 0.00000 0.00000 -0.00002 -0.00001 1.91493 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00002 0.00001 1.88491 A30 1.91482 0.00000 0.00000 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88997 A33 1.92295 0.00000 0.00000 -0.00001 -0.00001 1.92294 A34 1.92521 0.00000 0.00000 0.00001 0.00001 1.92522 A35 1.92880 0.00000 0.00000 0.00002 0.00002 1.92882 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89862 A37 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 -0.00001 -0.00001 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09915 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 -0.00001 -0.00001 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 -0.00001 -0.00001 2.06195 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 -0.00001 -0.00001 2.11822 A80 2.08330 0.00000 0.00000 0.00001 0.00001 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14769 A84 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A85 3.14182 0.00000 0.00000 -0.00003 -0.00003 3.14178 D1 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D2 3.12757 0.00000 0.00000 -0.00002 -0.00001 3.12755 D3 0.00805 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11317 D5 1.26608 0.00000 0.00000 -0.00003 -0.00004 1.26605 D6 -0.84722 0.00000 -0.00001 -0.00001 -0.00002 -0.84724 D7 -2.94834 0.00000 0.00000 -0.00002 -0.00003 -2.94837 D8 0.00503 0.00000 0.00000 0.00003 0.00002 0.00505 D9 3.08677 0.00000 0.00000 0.00003 0.00003 3.08679 D10 -0.00601 0.00000 0.00000 -0.00002 -0.00002 -0.00602 D11 -3.13994 0.00000 0.00000 0.00000 0.00001 -3.13994 D12 -3.08142 0.00000 0.00000 -0.00002 -0.00002 -3.08144 D13 0.06783 0.00000 0.00000 0.00001 0.00000 0.06783 D14 -1.58161 0.00000 0.00000 -0.00002 -0.00002 -1.58163 D15 2.55998 0.00000 0.00000 -0.00003 -0.00002 2.55996 D16 0.51636 0.00000 0.00001 -0.00003 -0.00003 0.51633 D17 1.48717 0.00000 0.00000 -0.00002 -0.00002 1.48716 D18 -0.65442 0.00000 0.00001 -0.00003 -0.00002 -0.65444 D19 -2.69804 0.00000 0.00001 -0.00003 -0.00003 -2.69807 D20 -0.00261 0.00000 0.00000 -0.00002 -0.00002 -0.00263 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00082 0.00000 0.00000 0.00001 0.00001 -0.00080 D23 -3.13529 0.00000 0.00000 -0.00001 0.00000 -3.13529 D24 0.00405 0.00000 0.00000 0.00000 0.00001 0.00406 D25 3.13763 0.00000 0.00000 -0.00002 -0.00002 3.13761 D26 -0.00855 0.00000 0.00000 0.00001 0.00001 -0.00854 D27 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D28 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D29 -3.13626 0.00000 0.00000 0.00001 0.00001 -3.13625 D30 0.95377 0.00000 -0.00001 0.00000 -0.00001 0.95376 D31 3.07582 0.00000 -0.00001 -0.00001 -0.00002 3.07580 D32 -1.09104 0.00000 -0.00001 -0.00001 -0.00002 -1.09106 D33 3.07768 0.00000 -0.00001 0.00003 0.00002 3.07770 D34 -1.08346 0.00000 -0.00001 0.00002 0.00001 -1.08345 D35 1.03287 0.00000 -0.00001 0.00002 0.00001 1.03288 D36 -1.11038 0.00000 -0.00001 0.00001 0.00001 -1.11038 D37 1.01167 0.00000 -0.00001 0.00000 -0.00001 1.01166 D38 3.12799 0.00000 -0.00001 0.00001 0.00000 3.12799 D39 -1.04275 0.00000 0.00000 0.00000 0.00000 -1.04275 D40 1.08905 0.00000 0.00000 -0.00002 -0.00002 1.08904 D41 -3.13099 0.00000 0.00000 -0.00001 -0.00002 -3.13101 D42 3.12802 0.00000 0.00000 0.00002 0.00002 3.12803 D43 -1.02337 0.00000 0.00000 0.00000 0.00000 -1.02337 D44 1.03977 0.00000 0.00000 0.00001 0.00000 1.03978 D45 1.02343 0.00000 0.00000 0.00001 0.00001 1.02344 D46 -3.12796 0.00000 0.00000 0.00000 -0.00001 -3.12796 D47 -1.06481 0.00000 0.00000 0.00000 0.00000 -1.06482 D48 -0.02859 0.00000 0.00000 0.00007 0.00007 -0.02853 D49 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13839 D50 2.04361 0.00000 0.00000 0.00006 0.00006 2.04367 D51 -1.06621 0.00000 0.00000 0.00001 0.00001 -1.06619 D52 -2.13092 0.00000 0.00000 0.00006 0.00006 -2.13086 D53 1.04245 0.00000 0.00000 0.00000 0.00001 1.04246 D54 1.00724 0.00000 0.00000 -0.00003 -0.00003 1.00721 D55 3.10365 0.00000 0.00000 -0.00004 -0.00004 3.10361 D56 -1.08913 0.00000 0.00000 -0.00003 -0.00003 -1.08915 D57 -1.13136 0.00000 0.00000 -0.00002 -0.00002 -1.13138 D58 0.96505 0.00000 0.00000 -0.00003 -0.00003 0.96502 D59 3.05546 0.00000 0.00000 -0.00002 -0.00002 3.05544 D60 3.08521 0.00000 0.00000 -0.00001 -0.00001 3.08520 D61 -1.10157 0.00000 0.00000 -0.00002 -0.00002 -1.10158 D62 0.98884 0.00000 0.00000 -0.00001 -0.00001 0.98884 D63 2.36970 0.00000 0.00000 0.00004 0.00004 2.36975 D64 -0.78756 0.00000 0.00000 0.00003 0.00004 -0.78752 D65 -1.76448 0.00000 0.00000 0.00003 0.00003 -1.76445 D66 1.36144 0.00000 0.00001 0.00002 0.00003 1.36147 D67 0.30968 0.00000 0.00000 0.00002 0.00003 0.30970 D68 -2.84759 0.00000 0.00001 0.00002 0.00003 -2.84756 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13759 D71 3.10451 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02641 0.00000 0.00000 -0.00001 -0.00001 -0.02641 D73 2.83192 0.00000 0.00000 -0.00016 -0.00015 2.83176 D74 -0.30743 0.00000 0.00001 -0.00015 -0.00014 -0.30757 D75 -0.32084 0.00000 0.00000 -0.00015 -0.00014 -0.32098 D76 2.82300 0.00000 0.00001 -0.00014 -0.00013 2.82287 D77 3.13268 0.00000 0.00000 0.00002 0.00002 3.13270 D78 -0.02738 0.00000 0.00000 -0.00003 -0.00002 -0.02741 D79 -0.01115 0.00000 0.00000 0.00001 0.00001 -0.01114 D80 3.11197 0.00000 0.00000 -0.00004 -0.00004 3.11194 D81 -3.13632 0.00000 0.00000 0.00001 0.00001 -3.13632 D82 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00132 D83 0.00747 0.00000 0.00000 0.00002 0.00002 0.00749 D84 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13923 0.00000 0.00000 -0.00003 -0.00003 3.13920 D87 -3.11609 0.00000 0.00000 0.00002 0.00002 -3.11608 D88 0.01586 0.00000 0.00000 0.00001 0.00001 0.01587 D89 3.13789 0.00000 0.00000 0.00003 0.00003 3.13792 D90 0.00034 0.00000 0.00000 0.00002 0.00002 0.00036 D91 0.00593 0.00000 0.00000 0.00004 0.00003 0.00596 D92 -3.13162 0.00000 0.00000 0.00003 0.00003 -3.13160 D93 -3.14151 0.00000 0.00000 -0.00001 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 -0.00002 -0.00001 0.00328 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13835 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10973 0.00000 0.00000 -0.00001 -0.00001 -3.10974 D102 0.02731 0.00000 0.00000 -0.00001 -0.00001 0.02730 D103 0.00179 0.00000 0.00000 0.00003 0.00003 0.00183 D104 3.13883 0.00000 0.00000 0.00003 0.00003 3.13887 D105 -0.02203 0.00000 0.00000 0.00002 0.00002 -0.02201 D106 3.10883 0.00000 0.00000 0.00002 0.00002 3.10884 D107 -3.13280 0.00000 0.00000 -0.00003 -0.00003 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00003 -0.00003 -0.00197 D109 3.13912 0.00000 0.00000 -0.00003 -0.00003 3.13909 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D111 0.00211 0.00000 0.00000 -0.00003 -0.00003 0.00208 D112 -3.13748 0.00000 0.00000 -0.00001 -0.00001 -3.13750 D113 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13174 0.00000 0.00000 0.00001 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000589 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-6.953640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.928203 6.677920 2 9 0 -2.006096 10.812873 2.835764 3 9 0 2.412728 9.467985 0.000592 4 8 0 1.072922 8.393299 4.472241 5 7 0 1.117129 11.170476 5.084019 6 7 0 2.152896 10.907334 5.912786 7 7 0 2.697951 12.553056 4.461027 8 7 0 -0.511529 7.358203 6.486409 9 7 0 3.790109 4.280872 11.977675 10 6 0 3.071648 11.760978 5.500752 11 6 0 1.462213 12.146944 4.227245 12 6 0 -0.104712 10.396347 5.145740 13 6 0 -0.064391 9.169129 4.193978 14 6 0 -1.365331 8.319928 4.372646 15 6 0 -1.374371 7.104800 3.433928 16 6 0 -1.499587 7.859683 5.800810 17 6 0 -2.209223 7.235774 8.040949 18 6 0 -0.890991 7.006980 7.765513 19 6 0 2.997966 4.743277 11.267742 20 6 0 0.109643 6.428526 8.681354 21 6 0 -0.108193 6.398066 10.064237 22 6 0 0.833080 5.843036 10.916192 23 6 0 2.017541 5.315334 10.389165 24 6 0 2.251075 5.347928 9.010013 25 6 0 1.300336 5.901817 8.167037 26 6 0 0.062929 9.652257 2.751861 27 6 0 1.188374 9.324784 1.997743 28 6 0 1.313875 9.798743 0.702107 29 6 0 0.353899 10.599527 0.106085 30 6 0 -0.774576 10.932331 0.847021 31 6 0 -0.898486 10.457804 2.141553 32 1 0 4.043297 11.818531 5.970672 33 1 0 0.791474 12.526666 3.470043 34 1 0 0.903428 7.945385 5.320747 35 1 0 -2.219744 8.957775 4.136410 36 1 0 -2.757719 7.022205 8.946193 37 1 0 -1.011190 6.825343 10.486054 38 1 0 0.658641 5.824965 11.985769 39 1 0 3.169567 4.939154 8.604680 40 1 0 1.474934 5.923315 7.097842 41 1 0 1.961376 8.704408 2.430794 42 1 0 0.486494 10.952834 -0.909211 43 1 0 -1.557649 11.555779 0.432501 44 1 0 -0.946339 11.045116 4.901528 45 1 0 -0.209536 10.061721 6.178120 46 1 0 -0.495507 6.482414 3.615003 47 1 0 -2.271247 6.503864 3.600346 48 1 0 -1.365597 7.427239 2.390364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904815 0.000000 3 F 8.728011 5.419680 0.000000 4 O 4.648874 4.244142 4.790164 0.000000 5 N 5.472200 3.864850 5.515277 2.844106 0.000000 6 N 5.994965 5.174380 6.090426 3.092231 1.352373 7 N 7.660899 5.272360 5.430883 4.465918 2.190581 8 N 2.553165 5.243632 7.420800 2.763834 4.376373 9 N 9.348758 12.642688 13.124551 8.979237 10.106134 10 C 7.270098 5.812448 5.995311 4.048952 2.083868 11 C 6.606919 3.968013 5.093613 3.781722 1.344111 12 C 4.096436 3.020719 5.802750 2.419220 1.447750 13 C 4.035576 2.883896 4.879542 1.404572 2.488684 14 C 2.848971 2.997892 5.891232 2.441388 3.846333 15 C 3.717665 3.808764 5.631568 2.954245 5.045799 16 C 1.733183 4.215374 7.178814 2.944086 4.280460 17 C 1.717969 6.319086 9.539001 4.984779 5.940533 18 C 2.539571 6.326982 8.790057 4.077312 5.343936 19 C 8.191482 11.531647 12.231682 7.950301 9.115090 20 C 3.986024 7.607218 9.481463 4.743930 6.036716 21 C 4.704237 8.680056 10.819261 6.053628 7.005703 22 C 6.078552 9.902198 11.609732 6.934398 7.904211 23 C 6.760524 10.171846 11.194782 6.736183 7.952233 24 C 6.292494 9.279573 9.908111 5.590501 7.113461 25 C 4.975476 7.967022 8.980301 4.462143 6.107154 26 C 5.265381 2.373801 3.622844 2.358976 2.975783 27 C 6.429412 3.622337 2.346947 2.646533 3.596770 28 C 7.599825 4.074697 1.344992 4.030786 4.595814 29 C 7.843843 3.614725 2.351658 4.944466 5.068365 30 C 6.924234 2.342224 3.608276 4.796055 4.646225 31 C 5.600355 1.354550 4.065414 3.685205 3.637129 32 H 8.071094 6.887246 6.620096 4.775002 3.125474 33 H 6.764438 3.341526 4.901131 4.262433 2.133125 34 H 4.125940 4.781522 5.735883 0.974330 3.240821 35 H 2.849039 2.275679 6.230980 3.357538 4.114454 36 H 2.453812 7.229899 10.617870 6.047310 6.865784 37 H 4.432297 8.684306 11.342473 6.554995 7.252028 38 H 6.777199 10.756516 12.648829 7.951168 8.741788 39 H 7.114948 9.724631 9.752612 5.779627 7.445598 40 H 4.914999 7.361430 7.988436 3.627150 5.631714 41 H 6.571542 4.511148 2.587016 2.248031 3.719387 42 H 8.878004 4.500826 2.596708 5.987916 6.030246 43 H 7.363725 2.555130 4.506586 5.765473 5.379546 44 H 4.130257 2.333324 6.147345 3.360630 2.075312 45 H 3.542410 3.868230 6.737258 2.708940 2.046078 46 H 4.208160 4.652093 5.516832 2.616545 5.170737 47 H 3.467124 4.384341 6.609377 3.938734 5.954800 48 H 4.613256 3.474354 4.914407 3.348710 5.237511 6 7 8 9 10 6 N 0.000000 7 N 2.261214 0.000000 8 N 4.474878 6.433461 0.000000 9 N 9.130900 11.230398 7.624176 0.000000 10 C 1.320070 1.359435 5.761519 9.920620 0.000000 11 C 2.203344 1.321602 5.650797 11.285537 2.088318 12 C 2.438496 3.602103 3.345625 9.962128 3.475272 13 C 3.300306 4.376392 2.955439 9.966853 4.273182 14 C 4.630834 5.868342 2.474245 10.036384 5.727149 15 C 5.748532 6.879116 3.182193 10.375068 6.761571 16 C 4.758292 6.437553 1.302992 8.884955 6.017169 17 C 6.085845 8.072774 2.305157 7.760234 7.403896 18 C 5.283049 7.386412 1.379658 6.861973 6.590307 19 C 8.208855 10.364074 6.481939 1.159877 9.083597 20 C 5.647971 7.875301 2.463319 5.387391 6.879299 21 C 6.533037 8.783753 3.726312 4.831202 7.726423 22 C 7.240380 9.495856 4.871005 3.508721 8.328278 23 C 7.164269 9.380320 5.079470 2.595279 8.158067 24 C 6.364703 8.532692 4.247560 3.509167 7.356321 25 C 5.555512 7.741242 2.868523 4.831914 6.676556 26 C 3.991821 4.275421 4.420354 11.307488 4.588627 27 C 4.331551 4.332243 5.187025 11.480815 4.663994 28 C 5.392968 4.861211 6.538079 12.795197 5.474223 29 C 6.086782 5.317553 7.208583 13.880475 6.151224 30 C 5.850871 5.267469 6.681787 13.746625 6.094039 31 C 4.871880 4.764913 5.351171 12.525442 5.361385 32 H 2.099344 2.151397 6.395854 9.641810 1.080851 33 H 3.231517 2.148814 6.124482 12.221486 3.147896 34 H 3.268765 5.018970 1.925006 8.128731 4.392304 35 H 5.106494 6.100422 3.316493 10.930562 6.141515 36 H 6.957725 8.970584 3.347956 7.718733 8.264900 37 H 6.898469 9.103042 4.065805 5.634868 8.116853 38 H 8.058808 10.297948 5.827785 3.491473 9.116705 39 H 6.625639 8.681232 4.887672 3.492206 7.495415 40 H 5.167634 7.238925 2.525626 5.645389 6.259274 41 H 4.124783 4.413216 4.937159 10.679647 4.472132 42 H 7.022721 6.024177 8.283273 14.882902 6.958717 43 H 6.649974 5.944217 7.440686 14.656528 6.867290 44 H 3.262957 3.968473 4.036611 10.874778 4.125015 45 H 2.523203 4.196265 2.737745 9.113189 3.756657 46 H 5.645686 6.911340 3.002039 9.651299 6.644087 47 H 6.656649 7.875686 3.486526 10.576453 7.732743 48 H 6.074399 6.861054 4.184708 11.331260 6.938657 11 12 13 14 15 11 C 0.000000 12 C 2.522593 0.000000 13 C 3.346491 1.553557 0.000000 14 C 4.760482 2.549186 1.563812 0.000000 15 C 5.839416 3.921303 2.560309 1.535516 0.000000 16 C 5.443249 2.968072 2.521179 1.506487 2.487501 17 C 7.221036 4.774979 4.810130 3.917141 4.683885 18 C 6.669043 4.355370 4.256056 3.668839 4.359570 19 C 10.331574 8.891722 8.888438 8.909161 9.277002 20 C 7.373523 5.318845 5.260963 4.931320 5.495009 21 C 8.341837 6.338602 6.491583 6.137439 6.787023 22 C 9.212876 7.410143 7.553576 7.333895 7.902479 23 C 9.216753 7.603562 7.587260 7.527942 7.942454 24 C 8.350077 6.780035 6.569410 6.589108 6.879185 25 C 7.385782 5.594926 5.321936 5.229766 5.568083 26 C 3.218418 2.512455 1.526213 2.538103 3.003429 27 C 3.606973 3.567941 2.533200 3.629229 3.682203 28 C 4.238236 4.702700 3.806468 4.778900 4.684746 29 C 4.539473 5.064556 4.351077 5.133795 5.125872 30 C 4.231361 4.383490 3.849073 4.427603 4.658523 31 C 3.574381 3.107892 2.562976 3.125097 3.624822 32 H 3.131995 4.461962 5.200872 6.636804 7.616132 33 H 1.080478 2.854710 3.539723 4.812810 5.838563 34 H 4.377338 2.655972 1.924534 2.487256 3.074905 35 H 4.871946 2.749836 2.166456 1.092098 2.154449 36 H 8.144891 5.732951 5.869144 4.953804 5.683797 37 H 8.579618 6.487891 6.780854 6.303409 7.067000 38 H 10.040311 8.262338 8.509889 8.263229 8.882854 39 H 8.604024 7.243350 6.914149 7.064350 7.216236 40 H 6.853761 5.129717 4.619227 4.608422 4.789438 41 H 3.915029 3.808189 2.725531 3.871122 3.833045 42 H 5.362938 6.109143 5.433932 6.185423 6.093688 43 H 4.885603 5.066550 4.698364 5.102201 5.371533 44 H 2.733094 1.090356 2.190384 2.807475 4.226482 45 H 3.308899 1.090308 2.180506 2.762145 4.198906 46 H 6.024484 4.220752 2.781998 2.169579 1.092042 47 H 6.795298 4.715245 3.510876 2.171456 1.092339 48 H 5.800539 4.242350 2.824950 2.174013 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734812 6.613588 5.702100 0.000000 20 C 3.596577 2.537500 1.474667 4.227514 0.000000 21 C 4.716896 3.034761 2.503534 3.719539 1.400266 22 C 5.972884 4.411615 3.775443 2.453525 2.420880 23 C 6.316400 5.202666 4.266705 1.435402 2.792112 24 C 5.538534 4.939363 3.764812 2.453730 2.421041 25 C 4.155940 3.756639 2.486869 3.720018 1.399891 26 C 3.866635 6.243118 5.748405 10.258302 6.749334 27 C 4.882107 7.240716 6.554628 10.497510 7.363602 28 C 6.137775 8.534614 7.908671 11.833281 8.745108 29 C 6.585745 8.991468 8.551197 12.879027 9.538980 30 C 5.874251 8.214338 7.955342 12.693616 9.079806 31 C 4.527882 6.848532 6.598270 11.451004 7.747284 32 H 6.813581 8.023822 7.121775 8.900050 7.202332 33 H 5.697557 7.608607 7.193656 11.236274 8.050464 34 H 2.451996 4.194239 3.174495 7.071586 3.771556 35 H 2.120061 4.267414 4.329154 9.789912 5.699093 36 H 3.489657 1.079781 2.208827 6.611430 2.940129 37 H 4.822853 2.753593 2.729247 4.584688 2.161174 38 H 6.859427 5.077068 4.648557 2.675454 3.403651 39 H 6.179982 5.875681 4.633382 2.675765 3.404004 40 H 3.778834 4.023060 2.686580 4.593493 2.150993 41 H 4.903961 7.143152 6.283031 9.739442 6.904930 42 H 7.650913 10.059264 9.629021 13.897635 10.610858 43 H 6.517917 8.773567 8.655003 13.585516 9.854550 44 H 3.355856 5.095285 4.950961 9.787717 6.059297 45 H 2.579838 3.931266 3.509365 8.029830 4.423591 46 H 2.771787 4.805557 4.202179 8.590306 5.102649 47 H 2.697359 4.500944 4.416655 9.468539 5.611680 48 H 3.440364 5.716422 5.412402 10.249496 6.538373 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407620 1.399705 0.000000 24 C 2.789323 2.426801 1.399165 0.000000 25 C 2.414453 2.789200 2.407529 1.386112 0.000000 26 C 8.005616 9.042102 8.997657 7.904410 6.702322 27 C 8.678427 9.580582 9.336979 8.131215 7.056163 28 C 10.061628 10.963864 10.697439 9.471504 8.420891 29 C 10.818068 11.819993 11.680416 10.509924 9.377802 30 C 10.293721 11.396214 11.419242 10.342850 9.121073 31 C 8.937279 10.064229 10.147478 9.121749 7.867547 32 H 7.960753 8.394654 8.119011 7.370099 6.881523 33 H 9.047239 10.005887 10.068803 9.184551 8.136911 34 H 5.090999 5.977778 5.817841 4.708887 3.526340 35 H 6.793371 8.061438 8.385637 7.534668 6.162451 36 H 2.942713 4.262063 5.272446 5.281600 4.281374 37 H 1.084389 2.133373 3.385665 3.873478 3.402042 38 H 2.146803 1.083858 2.157655 3.408597 3.873033 39 H 3.873299 3.408704 2.157096 1.083983 2.147621 40 H 3.395759 3.872754 3.390704 2.142396 1.083571 41 H 8.238433 9.025657 8.650124 7.391617 6.418409 42 H 11.896055 12.886827 12.719230 11.529081 10.418896 43 H 11.021491 12.176157 12.282520 11.252444 9.997921 44 H 6.996508 8.148875 8.469306 7.717581 6.493429 45 H 5.341773 6.429128 6.724653 6.024456 4.851836 46 H 6.461404 7.448578 7.318932 6.159294 4.927795 47 H 6.817029 7.974656 8.117534 7.145073 5.828664 48 H 7.844016 8.946152 8.937929 7.824551 6.542481 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405788 1.385301 0.000000 29 C 2.825263 2.428927 1.384937 0.000000 30 C 2.443034 2.785953 2.380682 1.390395 0.000000 31 C 1.394883 2.378949 2.720460 2.394093 1.384320 32 H 5.558491 5.491223 6.267939 7.034984 7.088656 33 H 3.051031 3.546441 3.921215 3.901480 3.445963 34 H 3.196722 3.609196 4.993520 5.877002 5.634871 35 H 2.758601 4.040280 4.998812 5.055937 4.099691 36 H 7.296779 8.315918 9.604791 10.031297 9.209698 37 H 8.304392 9.117934 10.486785 11.128867 10.480186 38 H 10.013396 10.596699 11.980871 12.806881 12.337382 39 H 8.131422 8.173769 9.460965 10.592163 10.566726 40 H 5.897993 6.137029 7.479994 8.485773 8.320054 41 H 2.146067 1.081634 2.145970 3.402900 3.867481 42 H 3.908242 3.404931 2.147750 1.083159 2.162190 43 H 3.410146 3.868844 3.377204 2.162170 1.083383 44 H 2.753133 3.993558 4.929213 4.988530 4.059710 45 H 3.461380 4.469092 5.690049 6.121789 5.431192 46 H 3.332382 3.678322 4.770415 5.475820 5.247986 47 H 4.010073 4.742879 5.666491 5.989633 5.425140 48 H 2.668721 3.205869 3.956490 4.270598 3.875163 31 32 33 34 35 31 C 0.000000 32 H 6.398042 0.000000 33 H 2.983461 4.162806 0.000000 34 H 4.434684 5.028165 4.942244 0.000000 35 H 2.824052 7.125597 4.716828 3.490242 0.000000 36 H 7.846224 8.838116 8.537218 5.234512 5.212472 37 H 9.101548 8.418340 9.218411 5.621446 6.806310 38 H 10.990743 9.141123 10.837344 6.998472 8.928160 39 H 9.422131 7.418034 9.465208 4.995701 8.072138 40 H 7.124571 6.528443 7.565202 2.751991 5.623937 41 H 3.367026 5.153920 4.130177 3.169732 4.522730 42 H 3.386795 7.793142 4.663456 6.930437 6.063190 43 H 2.135627 7.881051 3.960765 6.556432 4.572411 44 H 2.822178 5.161174 2.695206 3.633967 2.562022 45 H 4.114050 4.606084 3.796269 2.540208 3.070540 46 H 4.258776 7.390809 6.181449 2.647049 3.061416 47 H 4.432403 8.587060 6.758061 3.887971 2.512309 48 H 3.076431 7.833147 5.641172 3.742204 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336727 0.000000 38 H 4.726936 2.457282 0.000000 39 H 6.291936 4.957420 4.303623 0.000000 40 H 4.747559 4.298192 4.956595 2.472026 0.000000 41 H 8.218887 8.789440 10.064087 7.331693 5.454580 42 H 11.095213 12.211933 13.878227 11.570537 9.507153 43 H 9.719898 11.124279 13.085571 11.528695 9.238397 44 H 5.985335 6.999830 8.944965 8.242377 6.076117 45 H 4.836747 5.447484 7.241037 6.599032 4.561769 46 H 5.816405 6.898904 8.475495 6.380540 4.040470 47 H 5.392904 7.007430 8.908449 7.556065 5.157847 48 H 6.714235 8.125767 9.936630 8.085542 5.700066 41 42 43 44 45 41 H 0.000000 42 H 4.287928 0.000000 43 H 4.950457 2.518383 0.000000 44 H 4.476410 5.985500 4.539458 0.000000 45 H 4.538459 7.176963 6.087837 1.771901 0.000000 46 H 3.517937 6.435642 6.082392 4.762000 4.411665 47 H 4.911756 6.909021 6.005524 4.906264 4.853238 48 H 3.563923 5.171775 4.573287 4.423885 4.756477 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774680 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318807 0.0729701 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4643105409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4218541838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000096 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2266 859. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000000151 0.000001063 -0.000000271 2 9 0.000001069 0.000001601 0.000000816 3 9 0.000000467 -0.000002324 -0.000002364 4 8 0.000005081 0.000002648 -0.000010681 5 7 0.000008033 0.000001317 -0.000005790 6 7 0.000004978 -0.000002080 0.000007340 7 7 -0.000001086 -0.000003228 0.000000476 8 7 0.000000989 -0.000003977 0.000005275 9 7 0.000004425 -0.000007335 0.000003119 10 6 -0.000000280 -0.000005730 -0.000002132 11 6 -0.000003296 0.000007067 -0.000007397 12 6 -0.000003167 -0.000002012 -0.000000167 13 6 0.000002832 0.000007144 0.000005843 14 6 -0.000005053 0.000000870 -0.000000896 15 6 -0.000002093 -0.000001929 -0.000000941 16 6 -0.000003696 0.000002435 0.000001691 17 6 0.000002445 0.000002970 -0.000000899 18 6 0.000000733 0.000001309 -0.000000983 19 6 -0.000000006 0.000001467 -0.000005235 20 6 0.000000818 -0.000000655 -0.000003479 21 6 -0.000001353 0.000003839 0.000001656 22 6 -0.000000294 -0.000002107 0.000002486 23 6 -0.000000763 -0.000003097 -0.000000875 24 6 0.000001651 -0.000001957 -0.000001971 25 6 -0.000002818 -0.000001430 -0.000002933 26 6 -0.000000024 -0.000003535 0.000000153 27 6 0.000000773 0.000001515 -0.000002372 28 6 -0.000002216 0.000000610 0.000003985 29 6 -0.000002470 -0.000000343 0.000003210 30 6 -0.000000196 0.000001531 -0.000000740 31 6 -0.000004144 0.000006217 -0.000000260 32 1 0.000001020 -0.000003920 -0.000000397 33 1 0.000002584 -0.000002315 0.000002412 34 1 -0.000002735 -0.000004540 0.000007578 35 1 0.000001871 0.000001463 0.000000581 36 1 0.000000245 0.000000861 0.000002840 37 1 0.000000157 -0.000000496 -0.000000730 38 1 0.000000141 -0.000001667 -0.000000749 39 1 -0.000001918 -0.000002008 -0.000001803 40 1 -0.000001820 -0.000000045 0.000000206 41 1 -0.000000108 -0.000000235 -0.000000719 42 1 -0.000000365 0.000001083 -0.000000908 43 1 -0.000000103 0.000001482 0.000002127 44 1 0.000005107 0.000001642 0.000002361 45 1 0.000000358 0.000000838 -0.000000810 46 1 -0.000001815 0.000000253 -0.000000057 47 1 -0.000001854 0.000002663 0.000000998 48 1 -0.000001954 0.000003077 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010681 RMS 0.000002985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009198 RMS 0.000001768 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 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 1.64D-09 DEPred=-6.95D-11 R=-2.37D+01 Trust test=-2.37D+01 RLast= 3.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00008 0.00184 0.00240 0.00248 0.00544 Eigenvalues --- 0.00751 0.00777 0.00855 0.01181 0.01249 Eigenvalues --- 0.01434 0.01455 0.01723 0.01820 0.01876 Eigenvalues --- 0.01921 0.02003 0.02024 0.02081 0.02135 Eigenvalues --- 0.02179 0.02225 0.02240 0.02270 0.02288 Eigenvalues --- 0.02339 0.02390 0.02529 0.02621 0.02802 Eigenvalues --- 0.03111 0.03403 0.03715 0.04037 0.04476 Eigenvalues --- 0.04538 0.04759 0.04806 0.05206 0.05299 Eigenvalues --- 0.05327 0.05617 0.05859 0.06672 0.07022 Eigenvalues --- 0.07647 0.07744 0.07979 0.08400 0.10681 Eigenvalues --- 0.11296 0.11763 0.12535 0.13287 0.13423 Eigenvalues --- 0.13791 0.14445 0.14509 0.14943 0.14988 Eigenvalues --- 0.15193 0.15371 0.15701 0.16094 0.16359 Eigenvalues --- 0.17012 0.17220 0.18753 0.18873 0.19452 Eigenvalues --- 0.20311 0.20429 0.20631 0.21240 0.21819 Eigenvalues --- 0.22137 0.22460 0.22557 0.22881 0.23299 Eigenvalues --- 0.24020 0.24300 0.24782 0.25684 0.26272 Eigenvalues --- 0.26773 0.27695 0.28200 0.28425 0.29290 Eigenvalues --- 0.30615 0.31196 0.31413 0.32509 0.33591 Eigenvalues --- 0.33849 0.34252 0.34599 0.34628 0.34891 Eigenvalues --- 0.35109 0.35294 0.35439 0.35517 0.35524 Eigenvalues --- 0.35608 0.35688 0.36023 0.36093 0.36265 Eigenvalues --- 0.36721 0.37032 0.38059 0.39128 0.39370 Eigenvalues --- 0.40430 0.41629 0.42165 0.42838 0.43292 Eigenvalues --- 0.44256 0.44725 0.45496 0.46188 0.46997 Eigenvalues --- 0.47808 0.48166 0.49080 0.49756 0.50435 Eigenvalues --- 0.50535 0.52025 0.52447 0.54594 0.58126 Eigenvalues --- 0.58545 0.62605 1.26350 Eigenvalue 1 is 8.40D-05 Eigenvector: D37 D34 D19 D18 D31 1 0.28633 0.27472 -0.26977 -0.26358 0.24690 D38 D17 D35 D36 D33 1 0.21139 -0.20433 0.19977 0.19546 0.18384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-1.33298622D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03069 0.61687 0.35160 0.00726 -0.00641 Iteration 1 RMS(Cart)= 0.00009098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65426 R6 1.84122 0.00001 0.00002 0.00000 0.00002 1.84123 R7 2.55561 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 -0.00001 0.00000 -0.00001 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49747 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00001 0.00000 0.00001 2.46231 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00002 2.93578 R19 2.06048 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88412 0.00000 0.00001 -0.00001 0.00000 2.88412 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06377 0.00000 -0.00001 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64612 0.00000 0.00001 0.00000 0.00001 2.64613 R34 2.64541 0.00000 0.00000 0.00000 -0.00001 2.64540 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00001 0.00000 0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63596 R45 2.61784 0.00000 -0.00001 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 0.00000 -0.00001 1.86042 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91279 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11320 A5 2.25532 0.00000 -0.00001 0.00000 -0.00001 2.25532 A6 1.78845 -0.00001 -0.00001 0.00000 -0.00001 1.78844 A7 1.78573 0.00000 0.00001 0.00000 0.00001 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00001 0.00000 0.00001 2.00886 A10 2.12280 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92894 -0.00001 -0.00002 0.00000 -0.00001 1.92893 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90047 0.00000 -0.00002 0.00000 -0.00002 1.90045 A17 1.86044 0.00000 0.00002 0.00000 0.00001 1.86046 A18 1.93140 0.00000 0.00002 0.00000 0.00002 1.93142 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91344 0.00000 0.00001 0.00000 0.00001 1.91345 A22 1.92946 0.00000 0.00000 0.00001 0.00000 1.92947 A23 1.86973 0.00000 -0.00001 0.00000 -0.00001 1.86972 A24 1.91493 0.00000 0.00001 0.00000 0.00001 1.91494 A25 1.90814 0.00000 -0.00001 0.00000 -0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 -0.00001 1.92756 A27 1.94419 0.00000 0.00000 0.00000 0.00001 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 -0.00001 1.90217 A32 1.88997 0.00000 0.00001 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00001 0.00000 0.00001 1.92294 A34 1.92522 0.00000 -0.00001 0.00000 -0.00001 1.92521 A35 1.92882 0.00000 -0.00002 0.00000 -0.00002 1.92880 A36 1.89862 0.00000 0.00001 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00001 0.00000 0.00001 1.89674 A38 1.89078 0.00000 0.00001 0.00000 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 -0.00001 -0.00001 2.15174 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00001 0.00000 0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10034 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00001 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09278 0.00000 -0.00001 0.00000 -0.00001 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 -0.00001 0.00000 -0.00001 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08531 0.00000 -0.00001 0.00000 0.00000 2.08531 A65 2.09151 0.00000 0.00001 0.00000 0.00000 2.09151 A66 2.09930 0.00000 -0.00001 0.00000 -0.00001 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00001 2.08889 A71 2.10127 0.00000 0.00000 0.00000 -0.00001 2.10126 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00001 0.00000 0.00000 2.06195 A76 2.10267 0.00000 -0.00001 0.00000 -0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11822 0.00000 0.00001 0.00000 0.00001 2.11823 A80 2.08330 0.00000 -0.00001 0.00000 -0.00001 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14769 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 A85 3.14178 0.00000 0.00003 0.00001 0.00004 3.14182 D1 0.00027 0.00000 0.00001 0.00000 0.00002 0.00028 D2 3.12755 0.00000 0.00001 0.00001 0.00002 3.12758 D3 0.00807 0.00000 -0.00001 0.00000 -0.00002 0.00805 D4 -3.11317 0.00000 0.00000 0.00000 0.00000 -3.11316 D5 1.26605 0.00000 0.00004 0.00002 0.00006 1.26611 D6 -0.84724 0.00000 0.00001 0.00002 0.00003 -0.84721 D7 -2.94837 0.00000 0.00002 0.00002 0.00004 -2.94833 D8 0.00505 0.00000 -0.00003 0.00000 -0.00003 0.00503 D9 3.08679 0.00000 -0.00003 -0.00001 -0.00003 3.08676 D10 -0.00602 0.00000 0.00002 0.00000 0.00002 -0.00600 D11 -3.13994 0.00000 0.00000 0.00000 -0.00001 -3.13995 D12 -3.08144 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0.00000 -0.00001 0.00000 -0.00002 -3.13841 D50 2.04367 0.00000 -0.00007 -0.00001 -0.00008 2.04360 D51 -1.06619 0.00000 -0.00001 0.00000 -0.00002 -1.06621 D52 -2.13086 0.00000 -0.00006 -0.00001 -0.00007 -2.13094 D53 1.04246 0.00000 -0.00001 -0.00001 -0.00001 1.04244 D54 1.00721 0.00000 0.00002 0.00000 0.00003 1.00724 D55 3.10361 0.00000 0.00004 0.00000 0.00003 3.10364 D56 -1.08915 0.00000 0.00003 0.00000 0.00002 -1.08913 D57 -1.13138 0.00000 0.00002 0.00000 0.00002 -1.13136 D58 0.96502 0.00000 0.00003 -0.00001 0.00002 0.96505 D59 3.05544 0.00000 0.00002 -0.00001 0.00001 3.05546 D60 3.08520 0.00000 0.00001 0.00000 0.00001 3.08521 D61 -1.10158 0.00000 0.00002 0.00000 0.00002 -1.10157 D62 0.98884 0.00000 0.00001 0.00000 0.00001 0.98884 D63 2.36975 0.00000 -0.00004 -0.00003 -0.00007 2.36968 D64 -0.78752 0.00000 -0.00004 -0.00002 -0.00006 -0.78758 D65 -1.76445 0.00000 -0.00003 -0.00003 -0.00006 -1.76451 D66 1.36147 0.00000 -0.00003 -0.00002 -0.00005 1.36142 D67 0.30970 0.00000 -0.00003 -0.00003 -0.00006 0.30965 D68 -2.84756 0.00000 -0.00003 -0.00002 -0.00005 -2.84761 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13759 0.00000 0.00002 0.00000 0.00002 3.13761 D71 3.10451 0.00000 0.00000 -0.00001 -0.00001 3.10451 D72 -0.02641 0.00000 0.00001 -0.00001 0.00000 -0.02641 D73 2.83176 0.00000 0.00015 -0.00002 0.00013 2.83189 D74 -0.30757 0.00000 0.00014 -0.00002 0.00012 -0.30745 D75 -0.32098 0.00000 0.00014 -0.00001 0.00012 -0.32086 D76 2.82287 0.00000 0.00013 -0.00002 0.00011 2.82298 D77 3.13270 0.00000 -0.00002 0.00001 -0.00001 3.13269 D78 -0.02741 0.00000 0.00002 0.00000 0.00003 -0.02738 D79 -0.01114 0.00000 -0.00001 0.00001 0.00000 -0.01114 D80 3.11194 0.00000 0.00003 0.00001 0.00004 3.11198 D81 -3.13632 0.00000 -0.00001 0.00000 -0.00001 -3.13633 D82 -0.00132 0.00000 0.00001 -0.00001 0.00001 -0.00131 D83 0.00749 0.00000 -0.00001 0.00000 -0.00002 0.00747 D84 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14070 D85 0.00725 0.00000 0.00003 -0.00001 0.00002 0.00727 D86 3.13920 0.00000 0.00003 0.00000 0.00003 3.13922 D87 -3.11608 0.00000 -0.00001 0.00000 -0.00002 -3.11609 D88 0.01587 0.00000 -0.00001 0.00000 -0.00001 0.01586 D89 3.13792 0.00000 -0.00003 0.00001 -0.00002 3.13790 D90 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D91 0.00596 0.00000 -0.00003 0.00000 -0.00003 0.00593 D92 -3.13160 0.00000 -0.00003 0.00000 -0.00003 -3.13163 D93 -3.14151 0.00000 0.00001 0.00000 0.00000 -3.14151 D94 0.00328 0.00000 0.00001 0.00000 0.00001 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14084 0.00000 0.00001 0.00000 0.00001 3.14085 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13501 0.00000 0.00000 0.00001 0.00001 -3.13500 D99 3.13835 0.00000 0.00001 0.00000 0.00001 3.13836 D100 0.00338 0.00000 -0.00001 0.00000 0.00000 0.00338 D101 -3.10974 0.00000 0.00001 0.00001 0.00002 -3.10972 D102 0.02730 0.00000 0.00002 0.00001 0.00002 0.02732 D103 0.00183 0.00000 -0.00003 0.00000 -0.00003 0.00179 D104 3.13887 0.00000 -0.00003 0.00000 -0.00004 3.13883 D105 -0.02201 0.00000 -0.00003 0.00000 -0.00003 -0.02203 D106 3.10884 0.00000 -0.00002 0.00000 -0.00002 3.10882 D107 -3.13282 0.00000 0.00003 0.00001 0.00003 -3.13279 D108 -0.00197 0.00000 0.00003 0.00000 0.00004 -0.00193 D109 3.13909 0.00000 0.00003 0.00000 0.00003 3.13911 D110 -0.00049 0.00000 0.00002 0.00000 0.00001 -0.00048 D111 0.00208 0.00000 0.00003 0.00000 0.00003 0.00211 D112 -3.13750 0.00000 0.00001 0.00000 0.00001 -3.13748 D113 -3.14039 0.00000 -0.00001 0.00000 -0.00001 -3.14040 D114 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00069 D115 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00071 0.00000 -0.00001 0.00001 0.00000 0.00071 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D121 3.13174 0.00000 0.00000 -0.00001 -0.00001 3.13173 D122 0.00071 0.00000 -0.00001 -0.00001 -0.00002 0.00069 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.707301D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992853 7.928298 6.677975 2 9 0 -2.006150 10.812787 2.835735 3 9 0 2.412819 9.468109 0.000680 4 8 0 1.072944 8.393329 4.472262 5 7 0 1.117113 11.170510 5.083939 6 7 0 2.152900 10.907397 5.912694 7 7 0 2.697918 12.553038 4.460824 8 7 0 -0.511534 7.358183 6.486441 9 7 0 3.790086 4.280712 11.977647 10 6 0 3.071646 11.761000 5.500572 11 6 0 1.462164 12.146941 4.227107 12 6 0 -0.104722 10.396376 5.145725 13 6 0 -0.064387 9.169140 4.194002 14 6 0 -1.365320 8.319915 4.372671 15 6 0 -1.374345 7.104778 3.433962 16 6 0 -1.499584 7.859696 5.800846 17 6 0 -2.209203 7.235886 8.041012 18 6 0 -0.890988 7.007017 7.765559 19 6 0 2.997955 4.743174 11.267732 20 6 0 0.109633 6.428528 8.681393 21 6 0 -0.108236 6.397971 10.064271 22 6 0 0.833026 5.842893 10.916214 23 6 0 2.017519 5.315261 10.389179 24 6 0 2.251081 5.347955 9.010031 25 6 0 1.300342 5.901869 8.167069 26 6 0 0.062925 9.652251 2.751879 27 6 0 1.188421 9.324855 1.997801 28 6 0 1.313931 9.798818 0.702171 29 6 0 0.353924 10.599542 0.106118 30 6 0 -0.774589 10.932290 0.847017 31 6 0 -0.898510 10.457764 2.141549 32 1 0 4.043313 11.818553 5.970455 33 1 0 0.791399 12.526613 3.469912 34 1 0 0.903438 7.945389 5.320763 35 1 0 -2.219732 8.957752 4.136414 36 1 0 -2.757694 7.022363 8.946273 37 1 0 -1.011265 6.825179 10.486089 38 1 0 0.658545 5.824725 11.985782 39 1 0 3.169589 4.939230 8.604686 40 1 0 1.474958 5.923440 7.097881 41 1 0 1.961457 8.704536 2.430876 42 1 0 0.486534 10.952851 -0.909177 43 1 0 -1.557684 11.555698 0.432478 44 1 0 -0.946344 11.045144 4.901512 45 1 0 -0.209530 10.061786 6.178117 46 1 0 -0.495491 6.482383 3.615054 47 1 0 -2.271232 6.503857 3.600369 48 1 0 -1.365551 7.427225 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904760 0.000000 3 F 8.728034 5.419684 0.000000 4 O 4.648885 4.244151 4.790142 0.000000 5 N 5.472177 3.864862 5.515120 2.844088 0.000000 6 N 5.994953 5.174391 6.090240 3.092198 1.352375 7 N 7.660865 5.272347 5.430558 4.465854 2.190570 8 N 2.553167 5.243646 7.420830 2.763877 4.376453 9 N 9.348779 12.642742 13.124545 8.979270 10.106301 10 C 7.270078 5.812441 5.995016 4.048881 2.083857 11 C 6.606881 3.968008 5.093385 3.781692 1.344112 12 C 4.096401 3.020742 5.802687 2.419224 1.447751 13 C 4.035558 2.883905 4.879537 1.404576 2.488657 14 C 2.848974 2.997873 5.891263 2.441401 3.846332 15 C 3.717711 3.808725 5.631640 2.954261 5.045788 16 C 1.733180 4.215358 7.178845 2.944113 4.280485 17 C 1.717968 6.319048 9.539017 4.984791 5.940533 18 C 2.539574 6.326977 8.790078 4.077340 5.343991 19 C 8.191500 11.531689 12.231674 7.950328 9.115235 20 C 3.986027 7.607232 9.481481 4.743964 6.036811 21 C 4.704245 8.680116 10.819303 6.053694 7.005878 22 C 6.078564 9.902268 11.609772 6.934465 7.904406 23 C 6.760535 10.171884 11.194790 6.736218 7.952374 24 C 6.292496 9.279566 9.908089 5.590497 7.113525 25 C 4.975474 7.967002 8.980288 4.462139 6.107196 26 C 5.265361 2.373804 3.622844 2.358971 2.975723 27 C 6.429421 3.622341 2.346948 2.646513 3.596634 28 C 7.599833 4.074698 1.344995 4.030764 4.595669 29 C 7.843836 3.614723 2.351661 4.944449 5.068251 30 C 6.924214 2.342226 3.608280 4.796051 4.646160 31 C 5.600324 1.354548 4.065420 3.685207 3.637087 32 H 8.071078 6.887237 6.619767 4.774917 3.125462 33 H 6.764373 3.341505 4.900920 4.262395 2.133117 34 H 4.125942 4.781531 5.735869 0.974339 3.240857 35 H 2.849039 2.275640 6.230994 3.357541 4.114443 36 H 2.453812 7.229855 10.617886 6.047322 6.865776 37 H 4.432302 8.684396 11.342540 6.555085 7.252250 38 H 6.777208 10.756613 12.648889 7.951254 8.742033 39 H 7.114944 9.724594 9.752556 5.779589 7.445614 40 H 4.914988 7.361366 7.988399 3.627098 5.631675 41 H 6.571573 4.511156 2.587011 2.248012 3.719232 42 H 8.878003 4.500828 2.596705 5.987898 6.030129 43 H 7.363692 2.555128 4.506593 5.765469 5.379498 44 H 4.130224 2.333370 6.147290 3.360641 2.075296 45 H 3.542389 3.868251 6.737202 2.708954 2.046088 46 H 4.208203 4.652077 5.516930 2.616583 5.170750 47 H 3.467193 4.384269 6.609454 3.938759 5.954790 48 H 4.613293 3.474294 4.914474 3.348695 5.237456 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474965 6.433524 0.000000 9 N 9.131100 11.230621 7.624179 0.000000 10 C 1.320068 1.359438 5.761590 9.920855 0.000000 11 C 2.203358 1.321600 5.650865 11.285728 2.088323 12 C 2.438491 3.602093 3.345689 9.962230 3.475260 13 C 3.300273 4.376333 2.955467 9.966886 4.273121 14 C 4.630832 5.868305 2.474248 10.036386 5.727119 15 C 5.748520 6.879049 3.182183 10.375030 6.761518 16 C 4.758322 6.437557 1.302996 8.884965 6.017182 17 C 6.085858 8.072774 2.305153 7.760259 7.403908 18 C 5.283117 7.386466 1.379655 6.861988 6.590372 19 C 8.209031 10.364265 6.481939 1.159880 9.083801 20 C 5.648088 7.875408 2.463315 5.387406 6.879419 21 C 6.533242 8.783961 3.726329 4.831222 7.726647 22 C 7.240613 9.496100 4.871020 3.508739 8.328540 23 C 7.164442 9.380499 5.079469 2.595287 8.158261 24 C 6.364788 8.532770 4.247536 3.509172 7.356411 25 C 5.555571 7.741286 2.868494 4.831923 6.676611 26 C 3.991759 4.275306 4.420374 11.307518 4.588522 27 C 4.331403 4.332001 5.187055 11.480826 4.663770 28 C 5.392807 4.860928 6.538104 12.795202 5.473972 29 C 6.086659 5.317323 7.208602 13.880491 6.151027 30 C 5.850804 5.267327 6.681807 13.746661 6.093920 31 C 4.871838 4.764820 5.351191 12.525483 5.361306 32 H 2.099334 2.151404 6.395919 9.642071 1.080851 33 H 3.231522 2.148819 6.124521 12.221644 3.147900 34 H 3.268796 5.018973 1.925036 8.128757 4.392306 35 H 5.106485 6.100377 3.316502 10.930579 6.141482 36 H 6.957730 8.970580 3.347952 7.718762 8.264910 37 H 6.898723 9.103308 4.065834 5.634893 8.117135 38 H 8.059097 10.298263 5.827807 3.491502 9.117037 39 H 6.625669 8.681252 4.887633 3.492210 7.495443 40 H 5.167601 7.238872 2.525568 5.645396 6.259227 41 H 4.124597 4.412939 4.937201 10.679651 4.471859 42 H 7.022591 6.023931 8.283293 14.882914 6.958506 43 H 6.649924 5.944107 7.440701 14.656568 6.867199 44 H 3.262940 3.968450 4.036675 10.874879 4.124993 45 H 2.523208 4.196270 2.737835 9.113303 3.756662 46 H 5.645695 6.911298 3.002024 9.651243 6.644053 47 H 6.656648 7.875623 3.486520 10.576424 7.732702 48 H 6.074342 6.860932 4.184692 11.331214 6.938550 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346454 1.553548 0.000000 14 C 4.760460 2.549198 1.563820 0.000000 15 C 5.839373 3.921313 2.560321 1.535518 0.000000 16 C 5.443259 2.968092 2.521187 1.506490 2.487514 17 C 7.221029 4.774958 4.810114 3.917140 4.683918 18 C 6.669092 4.355399 4.256063 3.668840 4.359579 19 C 10.331738 8.891809 8.888463 8.909159 9.276968 20 C 7.373618 5.318901 5.260981 4.931320 5.495001 21 C 8.342020 6.338718 6.491638 6.137463 6.787018 22 C 9.213087 7.410271 7.553635 7.333916 7.902464 23 C 9.216908 7.603647 7.587288 7.527943 7.942428 24 C 8.350147 6.780061 6.569398 6.589083 6.879149 25 C 7.385825 5.594936 5.321918 5.229738 5.568056 26 C 3.218330 2.512435 1.526212 2.538104 3.003432 27 C 3.606787 3.567885 2.533194 3.629256 3.682264 28 C 4.238022 4.702640 3.806460 4.778923 4.684801 29 C 4.539294 5.064511 4.351072 5.133806 5.125899 30 C 4.231248 4.383471 3.849077 4.427606 4.658524 31 C 3.574305 3.107884 2.562982 3.125094 3.624813 32 H 3.132000 4.461946 5.200805 6.636768 7.616068 33 H 1.080473 2.854697 3.539675 4.812766 5.838496 34 H 4.377362 2.656005 1.924537 2.487250 3.074889 35 H 4.871910 2.749839 2.166452 1.092096 2.154444 36 H 8.144877 5.732921 5.869125 4.953805 5.683838 37 H 8.579852 6.488047 6.780936 6.303449 7.067001 38 H 10.040580 8.262502 8.509969 8.263260 8.882838 39 H 8.604045 7.243339 6.914107 7.064303 7.216184 40 H 6.853719 5.129664 4.619163 4.608366 4.789404 41 H 3.914830 3.808125 2.725529 3.871168 3.833143 42 H 5.362754 6.109099 5.433928 6.185437 6.093718 43 H 4.885515 5.066539 4.698367 5.102197 5.371518 44 H 2.733074 1.090353 2.190391 2.807505 4.226509 45 H 3.308908 1.090307 2.180504 2.762173 4.198938 46 H 6.024470 4.220781 2.782030 2.169588 1.092041 47 H 6.795252 4.715252 3.510884 2.171451 1.092339 48 H 5.800446 4.242328 2.824937 2.174002 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734818 6.613609 5.702112 0.000000 20 C 3.596578 2.537502 1.474667 4.227526 0.000000 21 C 4.716915 3.034756 2.503541 3.719555 1.400269 22 C 5.972902 4.411618 3.775452 2.453542 2.420887 23 C 6.316404 5.202679 4.266712 1.435407 2.792119 24 C 5.538520 4.939374 3.764810 2.453731 2.421041 25 C 4.155922 3.756647 2.486864 3.720023 1.399888 26 C 3.866638 6.243102 5.748409 10.258323 6.749349 27 C 4.882132 7.240721 6.554644 10.497516 7.363620 28 C 6.137797 8.534617 7.908684 11.833281 8.745123 29 C 6.585755 8.991460 8.551204 12.879036 9.538992 30 C 5.874255 8.214322 7.955347 12.693642 9.079822 31 C 4.527880 6.848510 6.598273 11.451035 7.747300 32 H 6.813591 8.023839 7.121840 8.900275 7.202457 33 H 5.697541 7.608572 7.193675 11.236406 8.050527 34 H 2.452007 4.194244 3.174514 7.071606 3.771581 35 H 2.120065 4.267414 4.329160 9.789925 5.699101 36 H 3.489653 1.079782 2.208825 6.611457 2.940130 37 H 4.822881 2.753568 2.729251 4.584709 2.161174 38 H 6.859451 5.077062 4.648564 2.675479 3.403655 39 H 6.179953 5.875692 4.633375 2.675764 3.404001 40 H 3.778794 4.023065 2.686566 4.593496 2.150985 41 H 4.904004 7.143176 6.283061 9.739442 6.904956 42 H 7.650927 10.059260 9.629030 13.897641 10.610871 43 H 6.517912 8.773542 8.655002 13.585546 9.854563 44 H 3.355884 5.095264 4.950990 9.787802 6.059351 45 H 2.579878 3.931257 3.509412 8.029929 4.423665 46 H 2.771801 4.805589 4.202185 8.590256 5.102633 47 H 2.697377 4.501004 4.416679 9.468516 5.611684 48 H 3.440367 5.716447 5.412403 10.249454 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789324 2.426804 1.399168 0.000000 25 C 2.414453 2.789204 2.407535 1.386113 0.000000 26 C 8.005668 9.042159 8.997682 7.904395 6.702302 27 C 8.678474 9.580629 9.336995 8.131196 7.056148 28 C 10.061672 10.963908 10.697451 9.471482 8.420873 29 C 10.818115 11.820043 11.680433 10.509902 9.377781 30 C 10.293778 11.396277 11.419271 10.342837 9.121055 31 C 8.937337 10.064293 10.147511 9.121739 7.867530 32 H 7.960992 8.394938 8.119223 7.370194 6.881581 33 H 9.047385 10.006061 10.068924 9.184592 8.136925 34 H 5.091056 5.977835 5.817868 4.708875 3.526324 35 H 6.793408 8.061474 8.385649 7.534650 6.162428 36 H 2.942688 4.262052 5.272459 5.281622 4.281392 37 H 1.084389 2.133378 3.385672 3.873479 3.402041 38 H 2.146804 1.083858 2.157661 3.408603 3.873038 39 H 3.873299 3.408709 2.157101 1.083982 2.147619 40 H 3.395755 3.872755 3.390708 2.142398 1.083568 41 H 8.238482 9.025703 8.650140 7.391603 6.418405 42 H 11.896102 12.886877 12.719245 11.529058 10.418874 43 H 11.021546 12.176220 12.282550 11.252430 9.997899 44 H 6.996622 8.149000 8.469388 7.717605 6.493438 45 H 5.341909 6.429272 6.724752 6.024495 4.851860 46 H 6.461385 7.448547 7.318892 6.159250 4.927764 47 H 6.817023 7.974640 8.117518 7.145059 5.828661 48 H 7.844009 8.946134 8.937897 7.824505 6.542444 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825259 2.428925 1.384938 0.000000 30 C 2.443037 2.785958 2.380685 1.390393 0.000000 31 C 1.394888 2.378955 2.720462 2.394090 1.384321 32 H 5.558379 5.490986 6.267669 7.034773 7.088531 33 H 3.050935 3.546265 3.921007 3.901294 3.445833 34 H 3.196718 3.609186 4.993505 5.876991 5.634870 35 H 2.758585 4.040289 4.998819 5.055933 4.099679 36 H 7.296761 8.315921 9.604793 10.031286 9.209678 37 H 8.304471 9.118006 10.486854 11.128942 10.480271 38 H 10.013475 10.596766 11.980936 12.806954 12.337471 39 H 8.131376 8.173718 9.460909 10.592108 10.566681 40 H 5.897932 6.136981 7.479945 8.485717 8.319996 41 H 2.146073 1.081635 2.145964 3.402898 3.867486 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377209 2.162172 1.083382 44 H 2.753126 3.993515 4.929163 4.988493 4.059701 45 H 3.461367 4.469047 5.689998 6.121751 5.431179 46 H 3.332411 3.678411 4.770496 5.475868 5.248008 47 H 4.010064 4.742937 5.666544 5.989647 5.425118 48 H 2.668698 3.205916 3.956538 4.270613 3.875145 31 32 33 34 35 31 C 0.000000 32 H 6.397959 0.000000 33 H 2.983367 4.162813 0.000000 34 H 4.434687 5.028152 4.942249 0.000000 35 H 2.824031 7.125561 4.716768 3.490237 0.000000 36 H 7.846197 8.838134 8.537175 5.234518 5.212473 37 H 9.101634 8.418639 9.218606 5.621525 6.806367 38 H 10.990832 9.141487 10.837574 6.998547 8.928209 39 H 9.422090 7.418063 9.465203 4.995656 8.072097 40 H 7.124512 6.528392 7.565138 2.751919 5.623884 41 H 3.367036 5.153625 4.130000 3.169725 4.522755 42 H 3.386796 7.792911 4.663271 6.930425 6.063191 43 H 2.135624 7.880954 3.960665 6.556431 4.572392 44 H 2.822181 5.161151 2.695178 3.633999 2.562050 45 H 4.114046 4.606085 3.796263 2.540254 3.070563 46 H 4.258790 7.390762 6.181413 2.647042 3.061417 47 H 4.432370 8.587013 6.757982 3.887969 2.512290 48 H 3.076397 7.833029 5.641057 3.742168 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336649 0.000000 38 H 4.726906 2.457286 0.000000 39 H 6.291963 4.957421 4.303633 0.000000 40 H 4.747581 4.298185 4.956597 2.472024 0.000000 41 H 8.218910 8.789511 10.064150 7.331646 5.454549 42 H 11.095208 12.212009 13.878301 11.570480 9.507099 43 H 9.719868 11.124364 13.085662 11.528648 9.238335 44 H 5.985302 6.999987 8.945128 8.242365 6.076067 45 H 4.836726 5.447662 7.241216 6.599034 4.561729 46 H 5.816445 6.898888 8.475459 6.380483 4.040442 47 H 5.392975 7.007418 8.908421 7.556043 5.157850 48 H 6.714270 8.125769 9.936614 8.085477 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476360 5.985464 4.539457 0.000000 45 H 4.538405 7.176925 6.087829 1.771894 0.000000 46 H 3.518072 6.435691 6.082398 4.762041 4.411711 47 H 4.911859 6.909039 6.005479 4.906282 4.853274 48 H 3.564006 5.171796 4.573256 4.423884 4.756478 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729696 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4665831122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4241263454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000083 0.000016 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3659 3589. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000432 0.000002203 0.000000850 2 9 0.000000660 0.000001773 0.000000904 3 9 -0.000001128 -0.000000694 -0.000000809 4 8 -0.000001008 -0.000001063 0.000000571 5 7 0.000001861 -0.000000798 0.000000480 6 7 0.000003047 -0.000001142 -0.000000215 7 7 0.000002707 -0.000001546 0.000000891 8 7 -0.000000790 0.000001029 0.000000107 9 7 -0.000000336 -0.000002603 -0.000002201 10 6 0.000002231 -0.000001679 -0.000001044 11 6 0.000001365 -0.000000731 -0.000000726 12 6 0.000000806 0.000000234 0.000001158 13 6 -0.000001107 0.000001199 -0.000000086 14 6 -0.000001439 0.000001011 0.000001284 15 6 -0.000002083 0.000001106 0.000000850 16 6 0.000000815 0.000000590 0.000000074 17 6 -0.000000084 0.000000942 0.000001204 18 6 0.000000852 0.000000242 0.000000190 19 6 -0.000000045 -0.000002935 -0.000001333 20 6 -0.000001034 -0.000000203 -0.000000604 21 6 0.000000374 0.000000399 0.000000157 22 6 -0.000000041 -0.000001397 -0.000000080 23 6 0.000001076 -0.000002025 -0.000002500 24 6 -0.000000232 -0.000001834 -0.000000405 25 6 -0.000000234 -0.000001427 -0.000000604 26 6 0.000000310 0.000001091 -0.000000833 27 6 -0.000000019 0.000000117 -0.000002020 28 6 -0.000002294 0.000000103 0.000000314 29 6 -0.000000023 -0.000000143 0.000000522 30 6 -0.000000664 0.000001703 0.000001979 31 6 -0.000001154 0.000001974 -0.000000307 32 1 0.000001764 -0.000002445 -0.000001187 33 1 0.000001288 0.000000297 -0.000000021 34 1 -0.000000447 -0.000000448 0.000000199 35 1 0.000000470 0.000001836 0.000001165 36 1 0.000000268 0.000001372 0.000001837 37 1 0.000000842 0.000000246 0.000000284 38 1 0.000000971 -0.000001022 -0.000000551 39 1 -0.000001485 -0.000002118 -0.000001340 40 1 -0.000001002 -0.000000595 -0.000001165 41 1 -0.000001399 -0.000000476 -0.000000654 42 1 -0.000000993 0.000000791 0.000000107 43 1 -0.000000014 0.000001714 0.000001332 44 1 0.000001124 0.000000607 0.000000635 45 1 0.000001194 0.000000667 0.000000350 46 1 -0.000001614 0.000000407 0.000000011 47 1 -0.000001882 0.000001961 0.000000587 48 1 -0.000001903 0.000001710 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003047 RMS 0.000001206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002610 RMS 0.000000355 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 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= -1.65D-09 DEPred=-1.71D-09 R= 9.69D-01 Trust test= 9.69D-01 RLast= 3.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00164 0.00234 0.00339 0.00436 0.00590 Eigenvalues --- 0.00736 0.00808 0.00893 0.01242 0.01403 Eigenvalues --- 0.01473 0.01598 0.01796 0.01832 0.01900 Eigenvalues --- 0.01987 0.02040 0.02104 0.02117 0.02145 Eigenvalues --- 0.02187 0.02236 0.02254 0.02273 0.02343 Eigenvalues --- 0.02449 0.02476 0.02529 0.02628 0.02872 Eigenvalues --- 0.03121 0.03237 0.03773 0.04011 0.04359 Eigenvalues --- 0.04775 0.04930 0.05197 0.05205 0.05316 Eigenvalues --- 0.05401 0.05513 0.06641 0.06765 0.06965 Eigenvalues --- 0.07378 0.07891 0.08423 0.08723 0.11171 Eigenvalues --- 0.11359 0.11813 0.12045 0.13235 0.13629 Eigenvalues --- 0.13922 0.14328 0.14694 0.14738 0.14999 Eigenvalues --- 0.15150 0.15574 0.15722 0.16455 0.16472 Eigenvalues --- 0.17060 0.17917 0.18790 0.18985 0.19791 Eigenvalues --- 0.20248 0.20482 0.20862 0.21636 0.21809 Eigenvalues --- 0.22230 0.22460 0.22607 0.22738 0.23620 Eigenvalues --- 0.23796 0.24454 0.24770 0.25988 0.26295 Eigenvalues --- 0.26844 0.27847 0.28291 0.29358 0.29835 Eigenvalues --- 0.31087 0.31193 0.32507 0.33176 0.33306 Eigenvalues --- 0.34129 0.34307 0.34419 0.34650 0.34760 Eigenvalues --- 0.34986 0.35360 0.35480 0.35513 0.35559 Eigenvalues --- 0.35648 0.35797 0.36107 0.36139 0.36250 Eigenvalues --- 0.36694 0.37121 0.37662 0.38967 0.39563 Eigenvalues --- 0.39889 0.41025 0.42416 0.42864 0.43180 Eigenvalues --- 0.43507 0.44769 0.45017 0.46470 0.47126 Eigenvalues --- 0.47877 0.48709 0.49145 0.49418 0.50327 Eigenvalues --- 0.50635 0.52341 0.52864 0.54006 0.58329 Eigenvalues --- 0.59650 0.62515 1.26118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-6.48968544D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20911 0.02882 0.46743 0.24696 0.04768 Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.864724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.928277 6.677966 2 9 0 -2.006150 10.812802 2.835732 3 9 0 2.412803 9.468096 0.000663 4 8 0 1.072931 8.393320 4.472255 5 7 0 1.117126 11.170489 5.083951 6 7 0 2.152907 10.907351 5.912707 7 7 0 2.697943 12.553016 4.460870 8 7 0 -0.511533 7.358191 6.486439 9 7 0 3.790099 4.280765 11.977661 10 6 0 3.071660 11.760956 5.500604 11 6 0 1.462188 12.146930 4.227137 12 6 0 -0.104722 10.396373 5.145723 13 6 0 -0.064394 9.169140 4.193995 14 6 0 -1.365327 8.319916 4.372667 15 6 0 -1.374355 7.104778 3.433958 16 6 0 -1.499586 7.859694 5.800841 17 6 0 -2.209206 7.235870 8.041006 18 6 0 -0.890988 7.007016 7.765554 19 6 0 2.997966 4.743205 11.267736 20 6 0 0.109634 6.428534 8.681388 21 6 0 -0.108242 6.397965 10.064266 22 6 0 0.833021 5.842889 10.916209 23 6 0 2.017526 5.315278 10.389176 24 6 0 2.251097 5.347989 9.010032 25 6 0 1.300355 5.901897 8.167068 26 6 0 0.062920 9.652255 2.751870 27 6 0 1.188410 9.324850 1.997787 28 6 0 1.313918 9.798811 0.702157 29 6 0 0.353914 10.599542 0.106108 30 6 0 -0.774593 10.932300 0.847012 31 6 0 -0.898514 10.457774 2.141543 32 1 0 4.043323 11.818495 5.970495 33 1 0 0.791429 12.526623 3.469944 34 1 0 0.903425 7.945391 5.320763 35 1 0 -2.219738 8.957755 4.136412 36 1 0 -2.757695 7.022339 8.946266 37 1 0 -1.011279 6.825158 10.486082 38 1 0 0.658535 5.824710 11.985776 39 1 0 3.169615 4.939285 8.604690 40 1 0 1.474979 5.923486 7.097881 41 1 0 1.961443 8.704528 2.430861 42 1 0 0.486523 10.952849 -0.909188 43 1 0 -1.557685 11.555713 0.432477 44 1 0 -0.946332 11.045153 4.901498 45 1 0 -0.209549 10.061785 6.178114 46 1 0 -0.495504 6.482379 3.615050 47 1 0 -2.271246 6.503862 3.600360 48 1 0 -1.365555 7.427229 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648879 4.244154 4.790150 0.000000 5 N 5.472184 3.864878 5.515137 2.844080 0.000000 6 N 5.994949 5.174405 6.090260 3.092184 1.352375 7 N 7.660872 5.272373 5.430606 4.465856 2.190570 8 N 2.553166 5.243651 7.420831 2.763866 4.376427 9 N 9.348777 12.642740 13.124551 8.979266 10.106251 10 C 7.270076 5.812461 5.995053 4.048876 2.083856 11 C 6.606894 3.968032 5.093417 3.781692 1.344112 12 C 4.096413 3.020745 5.802695 2.419225 1.447751 13 C 4.035562 2.883906 4.879540 1.404577 2.488656 14 C 2.848973 2.997883 5.891265 2.441395 3.846331 15 C 3.717700 3.808737 5.631638 2.954253 5.045786 16 C 1.733181 4.215368 7.178844 2.944103 4.280476 17 C 1.717968 6.319063 9.539021 4.984786 5.940529 18 C 2.539572 6.326985 8.790079 4.077332 5.343970 19 C 8.191498 11.531689 12.231678 7.950324 9.115192 20 C 3.986024 7.607236 9.481482 4.743956 6.036781 21 C 4.704242 8.680123 10.819310 6.053692 7.005858 22 C 6.078560 9.902274 11.609779 6.934464 7.904382 23 C 6.760532 10.171886 11.194791 6.736212 7.952334 24 C 6.292494 9.279564 9.908085 5.590485 7.113473 25 C 4.975472 7.967001 8.980283 4.462124 6.107147 26 C 5.265370 2.373805 3.622844 2.358976 2.975733 27 C 6.429425 3.622342 2.346947 2.646522 3.596648 28 C 7.599838 4.074699 1.344996 4.030772 4.595688 29 C 7.843843 3.614724 2.351661 4.944456 5.068273 30 C 6.924224 2.342225 3.608281 4.796056 4.646180 31 C 5.600337 1.354548 4.065421 3.685212 3.637105 32 H 8.071070 6.887255 6.619808 4.774911 3.125461 33 H 6.764394 3.341535 4.900954 4.262402 2.133119 34 H 4.125933 4.781532 5.735880 0.974340 3.240834 35 H 2.849042 2.275651 6.230996 3.357536 4.114448 36 H 2.453815 7.229873 10.617890 6.047318 6.865775 37 H 4.432299 8.684407 11.342551 6.555087 7.252242 38 H 6.777205 10.756622 12.648899 7.951255 8.742015 39 H 7.114943 9.724588 9.752547 5.779572 7.445550 40 H 4.914986 7.361357 7.988384 3.627069 5.631608 41 H 6.571574 4.511157 2.587010 2.248021 3.719237 42 H 8.878009 4.500828 2.596705 5.987905 6.030153 43 H 7.363705 2.555126 4.506593 5.765473 5.379519 44 H 4.130258 2.333364 6.147282 3.360639 2.075297 45 H 3.542389 3.868245 6.737217 2.708964 2.046089 46 H 4.208189 4.652091 5.516933 2.616579 5.170747 47 H 3.467181 4.384278 6.609449 3.938753 5.954789 48 H 4.613286 3.474304 4.914465 3.348683 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474925 6.433496 0.000000 9 N 9.131031 11.230543 7.624180 0.000000 10 C 1.320067 1.359437 5.761553 9.920771 0.000000 11 C 2.203360 1.321600 5.650845 11.285670 2.088324 12 C 2.438494 3.602092 3.345678 9.962212 3.475261 13 C 3.300269 4.376339 2.955465 9.966885 4.273123 14 C 4.630823 5.868312 2.474250 10.036389 5.727116 15 C 5.748507 6.879059 3.182188 10.375043 6.761514 16 C 4.758302 6.437550 1.302995 8.884965 6.017166 17 C 6.085841 8.072765 2.305154 7.760255 7.403891 18 C 5.283082 7.386439 1.379654 6.861987 6.590336 19 C 8.208968 10.364196 6.481939 1.159880 9.083725 20 C 5.648041 7.875366 2.463314 5.387406 6.879369 21 C 6.533208 8.783927 3.726329 4.831219 7.726607 22 C 7.240574 9.496059 4.871019 3.508736 8.328493 23 C 7.164384 9.380438 5.079468 2.595288 8.158193 24 C 6.364713 8.532699 4.247536 3.509177 7.356327 25 C 5.555499 7.741223 2.868492 4.831927 6.676536 26 C 3.991767 4.275330 4.420377 11.307520 4.588538 27 C 4.331416 4.332035 5.187056 11.480831 4.663795 28 C 5.392828 4.860977 6.538105 12.795207 5.474009 29 C 6.086683 5.317376 7.208604 13.880493 6.151066 30 C 5.850824 5.267371 6.681810 13.746661 6.093953 31 C 4.871855 4.764853 5.351195 12.525485 5.361331 32 H 2.099333 2.151403 6.395876 9.641969 1.080850 33 H 3.231524 2.148820 6.124511 12.221597 3.147901 34 H 3.268763 5.018956 1.925022 8.128755 4.392280 35 H 5.106484 6.100391 3.316503 10.930579 6.141487 36 H 6.957717 8.970572 3.347954 7.718756 8.264894 37 H 6.898705 9.103288 4.065835 5.634889 8.117110 38 H 8.059067 10.298227 5.827807 3.491493 9.116997 39 H 6.625578 8.681164 4.887632 3.492218 7.495342 40 H 5.167508 7.238793 2.525564 5.645402 6.259133 41 H 4.124602 4.412962 4.937201 10.679657 4.471875 42 H 7.022617 6.023989 8.283295 14.882917 6.958550 43 H 6.649946 5.944152 7.440704 14.656567 6.867232 44 H 3.262946 3.968444 4.036679 10.874871 4.124993 45 H 2.523217 4.196268 2.737824 9.113294 3.756666 46 H 5.645679 6.911306 3.002029 9.651257 6.644047 47 H 6.656636 7.875632 3.486534 10.576448 7.732698 48 H 6.074330 6.860945 4.184694 11.331223 6.938549 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346458 1.553548 0.000000 14 C 4.760468 2.549198 1.563820 0.000000 15 C 5.839384 3.921314 2.560321 1.535518 0.000000 16 C 5.443257 2.968091 2.521186 1.506490 2.487512 17 C 7.221028 4.774965 4.810120 3.917142 4.683914 18 C 6.669075 4.355395 4.256063 3.668840 4.359579 19 C 10.331689 8.891795 8.888462 8.909162 9.276977 20 C 7.373589 5.318893 5.260980 4.931320 5.495003 21 C 8.341998 6.338718 6.491642 6.137464 6.787018 22 C 9.213060 7.410269 7.553639 7.333917 7.902465 23 C 9.216865 7.603635 7.587287 7.527944 7.942433 24 C 8.350093 6.780040 6.569392 6.589084 6.879158 25 C 7.385776 5.594916 5.321911 5.229738 5.568064 26 C 3.218349 2.512439 1.526215 2.538110 3.003438 27 C 3.606812 3.567892 2.533198 3.629259 3.682265 28 C 4.238057 4.702648 3.806463 4.778926 4.684802 29 C 4.539334 5.064518 4.351074 5.133810 5.125902 30 C 4.231283 4.383476 3.849078 4.427613 4.658532 31 C 3.574335 3.107889 2.562985 3.125102 3.624823 32 H 3.132000 4.461946 5.200805 6.636762 7.616061 33 H 1.080474 2.854696 3.539685 4.812784 5.838520 34 H 4.377347 2.655995 1.924537 2.487246 3.074890 35 H 4.871925 2.749840 2.166450 1.092095 2.154445 36 H 8.144878 5.732931 5.869132 4.953808 5.683834 37 H 8.579842 6.488054 6.780944 6.303451 7.066998 38 H 10.040558 8.262505 8.509976 8.263262 8.882838 39 H 8.603977 7.243310 6.914096 7.064304 7.216197 40 H 6.853655 5.129629 4.619145 4.608363 4.789415 41 H 3.914843 3.808130 2.725532 3.871168 3.833139 42 H 5.362796 6.109107 5.433931 6.185441 6.093721 43 H 4.885552 5.066543 4.698368 5.102203 5.371528 44 H 2.733066 1.090353 2.190388 2.807514 4.226515 45 H 3.308905 1.090307 2.180508 2.762168 4.198935 46 H 6.024479 4.220784 2.782035 2.169589 1.092042 47 H 6.795263 4.715253 3.510884 2.171451 1.092338 48 H 5.800459 4.242326 2.824931 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734818 6.613607 5.702112 0.000000 20 C 3.596576 2.537499 1.474666 4.227527 0.000000 21 C 4.716914 3.034751 2.503540 3.719555 1.400270 22 C 5.972901 4.411613 3.775450 2.453541 2.420886 23 C 6.316403 5.202676 4.266711 1.435408 2.792119 24 C 5.538518 4.939373 3.764810 2.453733 2.421042 25 C 4.155920 3.756647 2.486863 3.720025 1.399888 26 C 3.866643 6.243111 5.748414 10.258325 6.749352 27 C 4.882134 7.240728 6.554647 10.497520 7.363622 28 C 6.137798 8.534623 7.908686 11.833285 8.745125 29 C 6.585758 8.991467 8.551207 12.879038 9.538994 30 C 5.874261 8.214332 7.955352 12.693643 9.079824 31 C 4.527888 6.848521 6.598279 11.451037 7.747304 32 H 6.813570 8.023815 7.121798 8.900183 7.202398 33 H 5.697548 7.608580 7.193667 11.236367 8.050508 34 H 2.451995 4.194236 3.174503 7.071603 3.771573 35 H 2.120066 4.267417 4.329160 9.789925 5.699100 36 H 3.489657 1.079783 2.208826 6.611452 2.940127 37 H 4.822882 2.753563 2.729251 4.584708 2.161175 38 H 6.859451 5.077058 4.648563 2.675475 3.403656 39 H 6.179951 5.875692 4.633374 2.675766 3.404001 40 H 3.778789 4.023065 2.686564 4.593500 2.150984 41 H 4.904002 7.143179 6.283062 9.739446 6.904958 42 H 7.650930 10.059268 9.629034 13.897644 10.610873 43 H 6.517919 8.773553 8.655007 13.585546 9.854565 44 H 3.355899 5.095292 4.951003 9.787799 6.059357 45 H 2.579871 3.931258 3.509407 8.029924 4.423661 46 H 2.771797 4.805581 4.202182 8.590265 5.102634 47 H 2.697379 4.501002 4.416686 9.468535 5.611694 48 H 3.440365 5.716444 5.412402 10.249459 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399166 0.000000 25 C 2.414453 2.789204 2.407534 1.386114 0.000000 26 C 8.005675 9.042165 8.997684 7.904392 6.702299 27 C 8.678482 9.580637 9.336998 8.131194 7.056145 28 C 10.061679 10.963915 10.697452 9.471479 8.420869 29 C 10.818121 11.820049 11.680434 10.509898 9.377777 30 C 10.293784 11.396282 11.419271 10.342834 9.121052 31 C 8.937344 10.064300 10.147513 9.121737 7.867528 32 H 7.960943 8.394879 8.119140 7.370096 6.881493 33 H 9.047372 10.006042 10.068892 9.184551 8.136889 34 H 5.091052 5.977832 5.817863 4.708866 3.526311 35 H 6.793408 8.061474 8.385648 7.534649 6.162427 36 H 2.942681 4.262044 5.272455 5.281620 4.281391 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873299 3.408708 2.157098 1.083982 2.147619 40 H 3.395755 3.872755 3.390708 2.142399 1.083569 41 H 8.238489 9.025710 8.650142 7.391599 6.418400 42 H 11.896109 12.886883 12.719246 11.529055 10.418871 43 H 11.021552 12.176225 12.282550 11.252426 9.997896 44 H 6.996637 8.149012 8.469388 7.717595 6.493430 45 H 5.341911 6.429275 6.724748 6.024484 4.851846 46 H 6.461383 7.448546 7.318895 6.159260 4.927772 47 H 6.817029 7.974647 8.117532 7.145081 5.828681 48 H 7.844008 8.946134 8.937898 7.824510 6.542448 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378957 2.720464 2.394090 1.384319 32 H 5.558395 5.491011 6.267708 7.034814 7.088564 33 H 3.050959 3.546293 3.921046 3.901340 3.445877 34 H 3.196725 3.609196 4.993516 5.876998 5.634875 35 H 2.758590 4.040291 4.998821 5.055937 4.099686 36 H 7.296772 8.315929 9.604800 10.031296 9.209691 37 H 8.304482 9.118018 10.486865 11.128952 10.480281 38 H 10.013485 10.596777 11.980946 12.806963 12.337479 39 H 8.131368 8.173710 9.460900 10.592099 10.566672 40 H 5.897919 6.136967 7.479932 8.485704 8.319985 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868847 3.377208 2.162173 1.083382 44 H 2.753117 3.993508 4.929155 4.988484 4.059690 45 H 3.461373 4.469060 5.690010 6.121758 5.431180 46 H 3.332422 3.678417 4.770502 5.475876 5.248021 47 H 4.010068 4.742935 5.666540 5.989646 5.425123 48 H 2.668697 3.205909 3.956532 4.270612 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397984 0.000000 33 H 2.983404 4.162813 0.000000 34 H 4.434693 5.028126 4.942242 0.000000 35 H 2.824039 7.125562 4.716792 3.490232 0.000000 36 H 7.846211 8.838110 8.537185 5.234511 5.212478 37 H 9.101645 8.418607 9.218603 5.621524 6.806368 38 H 10.990842 9.141436 10.837559 6.998546 8.928210 39 H 9.422084 7.417944 9.465151 4.995644 8.072096 40 H 7.124502 6.528287 7.565090 2.751894 5.623879 41 H 3.367037 5.153642 4.130017 3.169736 4.522755 42 H 3.386796 7.792959 4.663318 6.930433 6.063195 43 H 2.135622 7.880989 3.960709 6.556434 4.572400 44 H 2.822171 5.161151 2.695165 3.633994 2.562059 45 H 4.114048 4.606090 3.796257 2.540253 3.070552 46 H 4.258804 7.390752 6.181435 2.647049 3.061419 47 H 4.432376 8.587005 6.758006 3.887973 2.512289 48 H 3.076404 7.833025 5.641084 3.742166 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726898 2.457287 0.000000 39 H 6.291963 4.957421 4.303631 0.000000 40 H 4.747582 4.298185 4.956597 2.472026 0.000000 41 H 8.218914 8.789522 10.064160 7.331637 5.454532 42 H 11.095217 12.212019 13.878310 11.570472 9.507087 43 H 9.719882 11.124373 13.085669 11.528640 9.238325 44 H 5.985334 7.000011 8.945145 8.242347 6.076045 45 H 4.836729 5.447670 7.241223 6.599017 4.561702 46 H 5.816436 6.898883 8.475457 6.380497 4.040455 47 H 5.392974 7.007418 8.908427 7.556070 5.157877 48 H 6.714268 8.125767 9.936613 8.085484 5.700024 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476352 5.985454 4.539446 0.000000 45 H 4.538421 7.176933 6.087827 1.771895 0.000000 46 H 3.518074 6.435699 6.082411 4.762048 4.411713 47 H 4.911855 6.909038 6.005485 4.906290 4.853270 48 H 3.563994 5.171795 4.573265 4.423883 4.756472 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318841 0.0729698 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662158368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4237591473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000005 -0.000008 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3609 3359. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1639 136. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 0.000002198 0.000001091 2 9 0.000000363 0.000001795 0.000001178 3 9 -0.000001376 -0.000000707 -0.000000890 4 8 -0.000000405 -0.000000118 -0.000000552 5 7 0.000001731 -0.000000725 0.000000014 6 7 0.000001617 -0.000000620 -0.000000180 7 7 0.000002381 -0.000001528 -0.000000640 8 7 -0.000000600 0.000000326 0.000000050 9 7 0.000000046 -0.000003373 -0.000001952 10 6 0.000002238 -0.000001988 -0.000000607 11 6 0.000001605 -0.000000137 0.000000120 12 6 0.000000917 0.000000346 0.000000190 13 6 -0.000000239 -0.000000216 0.000000144 14 6 -0.000000915 0.000001431 0.000000694 15 6 -0.000001862 0.000001266 0.000000322 16 6 -0.000000703 0.000001251 0.000000626 17 6 -0.000000024 0.000001294 0.000000670 18 6 0.000000225 0.000000275 0.000000650 19 6 -0.000000446 -0.000002046 -0.000002001 20 6 0.000000043 -0.000000151 0.000000157 21 6 0.000000246 -0.000000232 0.000000101 22 6 0.000000872 -0.000001218 -0.000000384 23 6 -0.000000226 -0.000001635 -0.000000462 24 6 -0.000000323 -0.000001858 -0.000001424 25 6 -0.000000245 -0.000001093 -0.000000897 26 6 -0.000000335 0.000000712 0.000000011 27 6 -0.000000987 0.000000114 -0.000000184 28 6 -0.000001325 0.000000064 0.000000094 29 6 -0.000000932 0.000000703 0.000000228 30 6 -0.000000397 0.000001517 0.000000540 31 6 0.000000360 0.000000836 0.000001197 32 1 0.000002305 -0.000002438 -0.000001029 33 1 0.000001672 -0.000000092 0.000000408 34 1 -0.000000314 -0.000000454 -0.000000120 35 1 -0.000000095 0.000001725 0.000001247 36 1 0.000000490 0.000001514 0.000001065 37 1 0.000001024 0.000000183 0.000000223 38 1 0.000000897 -0.000001021 -0.000000602 39 1 -0.000001120 -0.000002367 -0.000001684 40 1 -0.000001037 -0.000001038 -0.000000815 41 1 -0.000001168 -0.000000662 -0.000000599 42 1 -0.000001021 0.000000790 0.000000261 43 1 -0.000000144 0.000001901 0.000001109 44 1 0.000001409 0.000000817 0.000001091 45 1 0.000001254 0.000000413 0.000000202 46 1 -0.000001913 0.000000796 0.000000092 47 1 -0.000001968 0.000001916 0.000000672 48 1 -0.000001955 0.000001536 0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 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 0.000000523 RMS 0.000000166 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 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= -2.68D-11 DEPred=-8.86D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00047 0.00143 0.00191 0.00340 Eigenvalues --- 0.00396 0.00529 0.00758 0.00963 0.01038 Eigenvalues --- 0.01243 0.01353 0.01560 0.01627 0.01662 Eigenvalues --- 0.01823 0.01928 0.01974 0.02024 0.02040 Eigenvalues --- 0.02098 0.02147 0.02181 0.02221 0.02283 Eigenvalues --- 0.02341 0.02405 0.02453 0.02536 0.02566 Eigenvalues --- 0.02821 0.03069 0.03336 0.03370 0.03803 Eigenvalues --- 0.04212 0.04472 0.04851 0.05001 0.05114 Eigenvalues --- 0.05268 0.05367 0.06079 0.06204 0.06461 Eigenvalues --- 0.06643 0.07675 0.07876 0.08629 0.10304 Eigenvalues --- 0.10723 0.11452 0.12195 0.13129 0.13316 Eigenvalues --- 0.13836 0.13973 0.14228 0.14369 0.14822 Eigenvalues --- 0.15006 0.15320 0.15575 0.15763 0.16299 Eigenvalues --- 0.16761 0.16887 0.17568 0.18711 0.18898 Eigenvalues --- 0.19535 0.20077 0.20396 0.21522 0.21869 Eigenvalues --- 0.21923 0.22297 0.22442 0.23176 0.23635 Eigenvalues --- 0.23907 0.24024 0.24518 0.25000 0.25314 Eigenvalues --- 0.26568 0.27488 0.27821 0.28873 0.29774 Eigenvalues --- 0.30274 0.31265 0.31573 0.32667 0.33533 Eigenvalues --- 0.33710 0.34087 0.34198 0.34391 0.34787 Eigenvalues --- 0.34977 0.35231 0.35493 0.35544 0.35570 Eigenvalues --- 0.35631 0.35821 0.35894 0.36110 0.36715 Eigenvalues --- 0.36923 0.37151 0.38007 0.38822 0.39158 Eigenvalues --- 0.41026 0.41691 0.41824 0.42938 0.43336 Eigenvalues --- 0.43920 0.45641 0.46273 0.47093 0.47273 Eigenvalues --- 0.47727 0.48698 0.49074 0.50250 0.50967 Eigenvalues --- 0.51103 0.52639 0.53747 0.55934 0.57933 Eigenvalues --- 0.58871 0.64929 1.24936 Eigenvalue 1 is 5.59D-09 Eigenvector: D75 D76 D73 D74 D63 1 0.40935 0.40041 0.33146 0.32252 0.17238 D65 D67 D64 D66 D34 1 0.17164 0.17131 0.13474 0.13400 0.13382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-2.40398777D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.14925 0.50406 0.01731 -1.32003 0.64941 Iteration 1 RMS(Cart)= 0.00014179 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00001 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00001 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 -0.00001 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 -0.00001 -0.00001 2.78670 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71254 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00001 0.00001 2.64508 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00001 2.64405 R40 2.61938 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00002 0.00001 2.11322 A5 2.25532 0.00000 0.00000 -0.00001 -0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15151 A12 1.92893 0.00000 0.00000 0.00001 0.00000 1.92893 A13 2.14438 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95447 A16 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90044 A17 1.86046 0.00000 0.00000 0.00001 0.00001 1.86047 A18 1.93142 0.00000 0.00000 0.00000 0.00001 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00001 0.00001 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 -0.00002 -0.00002 1.92944 A23 1.86972 0.00000 0.00000 0.00001 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00002 0.00002 1.92759 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90217 0.00000 0.00000 -0.00001 -0.00001 1.90216 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00002 0.00002 1.92296 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 -0.00001 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 -0.00001 -0.00001 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 -0.00001 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-3.13845 D50 2.04360 0.00000 -0.00001 -0.00006 -0.00007 2.04353 D51 -1.06621 0.00000 0.00000 -0.00004 -0.00005 -1.06626 D52 -2.13093 0.00000 -0.00001 -0.00004 -0.00005 -2.13098 D53 1.04245 0.00000 -0.00001 -0.00002 -0.00003 1.04242 D54 1.00724 0.00000 0.00000 -0.00004 -0.00005 1.00719 D55 3.10365 0.00000 0.00000 -0.00004 -0.00004 3.10361 D56 -1.08912 0.00000 0.00000 -0.00005 -0.00006 -1.08918 D57 -1.13135 0.00000 0.00000 -0.00006 -0.00006 -1.13141 D58 0.96506 0.00000 0.00000 -0.00005 -0.00005 0.96501 D59 3.05547 0.00000 0.00000 -0.00007 -0.00006 3.05540 D60 3.08521 0.00000 0.00000 -0.00005 -0.00005 3.08516 D61 -1.10156 0.00000 0.00000 -0.00005 -0.00005 -1.10161 D62 0.98885 0.00000 0.00000 -0.00006 -0.00006 0.98879 D63 2.36969 0.00000 -0.00002 -0.00006 -0.00007 2.36962 D64 -0.78757 0.00000 -0.00001 -0.00004 -0.00005 -0.78762 D65 -1.76449 0.00000 -0.00002 -0.00005 -0.00007 -1.76456 D66 1.36143 0.00000 -0.00002 -0.00002 -0.00004 1.36139 D67 0.30966 0.00000 -0.00002 -0.00006 -0.00007 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3.13884 D105 -0.02203 0.00000 -0.00001 -0.00003 -0.00003 -0.02206 D106 3.10883 0.00000 0.00000 -0.00004 -0.00004 3.10878 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00196 D109 3.13911 0.00000 0.00000 -0.00001 -0.00001 3.13911 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D114 0.00069 0.00000 0.00000 -0.00002 -0.00001 0.00068 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14028 0.00000 0.00000 -0.00001 -0.00001 3.14027 D117 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13173 0.00000 0.00000 -0.00001 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000863 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-2.055880D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992818 7.928310 6.677995 2 9 0 -2.006225 10.812662 2.835681 3 9 0 2.412934 9.468328 0.000758 4 8 0 1.072936 8.393319 4.472268 5 7 0 1.117088 11.170510 5.083897 6 7 0 2.152926 10.907396 5.912597 7 7 0 2.697826 12.553103 4.460756 8 7 0 -0.511509 7.358150 6.486449 9 7 0 3.790012 4.280658 11.977724 10 6 0 3.071624 11.761050 5.500464 11 6 0 1.462079 12.146965 4.227071 12 6 0 -0.104743 10.396365 5.145715 13 6 0 -0.064398 9.169127 4.193996 14 6 0 -1.365307 8.319863 4.372671 15 6 0 -1.374300 7.104724 3.433963 16 6 0 -1.499561 7.859660 5.800850 17 6 0 -2.209170 7.235909 8.041042 18 6 0 -0.890961 7.007023 7.765577 19 6 0 2.997916 4.743106 11.267765 20 6 0 0.109641 6.428516 8.681408 21 6 0 -0.108149 6.398148 10.064300 22 6 0 0.833086 5.843034 10.916245 23 6 0 2.017489 5.315197 10.389190 24 6 0 2.250978 5.347715 9.010024 25 6 0 1.300249 5.901654 8.167063 26 6 0 0.062924 9.652253 2.751876 27 6 0 1.188461 9.324937 1.997823 28 6 0 1.313998 9.798955 0.702216 29 6 0 0.353971 10.599651 0.106156 30 6 0 -0.774593 10.932307 0.847023 31 6 0 -0.898539 10.457725 2.141530 32 1 0 4.043305 11.818621 5.970314 33 1 0 0.791264 12.526632 3.469915 34 1 0 0.903423 7.945358 5.320758 35 1 0 -2.219736 8.957668 4.136405 36 1 0 -2.757644 7.022403 8.946319 37 1 0 -1.011104 6.825510 10.486119 38 1 0 0.658676 5.825000 11.985828 39 1 0 3.169410 4.938828 8.604670 40 1 0 1.474798 5.923094 7.097859 41 1 0 1.961519 8.704649 2.430904 42 1 0 0.486603 10.953014 -0.909119 43 1 0 -1.557706 11.555687 0.432477 44 1 0 -0.946365 11.045130 4.901495 45 1 0 -0.209543 10.061784 6.178109 46 1 0 -0.495409 6.482367 3.615010 47 1 0 -2.271151 6.503758 3.600398 48 1 0 -1.365568 7.427184 2.390405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904714 0.000000 3 F 8.728075 5.419685 0.000000 4 O 4.648851 4.244157 4.790161 0.000000 5 N 5.472142 3.864921 5.514974 2.844086 0.000000 6 N 5.994955 5.174449 6.090021 3.092169 1.352381 7 N 7.660829 5.272390 5.430339 4.465893 2.190571 8 N 2.553168 5.243656 7.420877 2.763868 4.376479 9 N 9.348758 12.642799 13.124632 8.979329 10.106405 10 C 7.270071 5.812491 5.994765 4.048895 2.083861 11 C 6.606829 3.968056 5.093224 3.781720 1.344111 12 C 4.096359 3.020793 5.802631 2.419225 1.447755 13 C 4.035533 2.883907 4.879542 1.404579 2.488648 14 C 2.848969 2.997859 5.891324 2.441382 3.846338 15 C 3.717746 3.808684 5.631755 2.954237 5.045781 16 C 1.733180 4.215347 7.178892 2.944089 4.280490 17 C 1.717970 6.319029 9.539062 4.984773 5.940520 18 C 2.539568 6.326972 8.790117 4.077326 5.343996 19 C 8.191484 11.531737 12.231736 7.950369 9.115331 20 C 3.986013 7.607243 9.481524 4.743969 6.036848 21 C 4.704230 8.680066 10.819276 6.053634 7.005787 22 C 6.078543 9.902242 11.609761 6.934430 7.904362 23 C 6.760512 10.171917 11.194838 6.736244 7.952456 24 C 6.292475 9.279652 9.908207 5.590592 7.113728 25 C 4.975448 7.967082 8.980410 4.462239 6.107397 26 C 5.265354 2.373806 3.622847 2.358980 2.975683 27 C 6.429437 3.622340 2.346948 2.646533 3.596538 28 C 7.599862 4.074697 1.344998 4.030784 4.595548 29 C 7.843859 3.614721 2.351665 4.944466 5.068148 30 C 6.924214 2.342220 3.608286 4.796063 4.646106 31 C 5.600309 1.354546 4.065422 3.685217 3.637078 32 H 8.071082 6.887284 6.619485 4.774927 3.125464 33 H 6.764290 3.341540 4.900825 4.262432 2.133112 34 H 4.125904 4.781536 5.735892 0.974340 3.240888 35 H 2.849020 2.275625 6.231049 3.357526 4.114463 36 H 2.453828 7.229840 10.617933 6.047304 6.865759 37 H 4.432288 8.684287 11.342457 6.554972 7.252050 38 H 6.777198 10.756563 12.648840 7.951192 8.741926 39 H 7.114923 9.724728 9.752739 5.779745 7.445919 40 H 4.914954 7.361491 7.988593 3.627290 5.631995 41 H 6.571601 4.511159 2.587004 2.248038 3.719127 42 H 8.878035 4.500824 2.596713 5.987917 6.030012 43 H 7.363688 2.555122 4.506598 5.765480 5.379460 44 H 4.130193 2.333437 6.147228 3.360642 2.075290 45 H 3.542347 3.868294 6.737153 2.708952 2.046099 46 H 4.208287 4.652029 5.516996 2.616551 5.170731 47 H 3.467240 4.384248 6.609594 3.938720 5.954789 48 H 4.613295 3.474216 4.914647 3.348712 5.237458 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.475005 6.433569 0.000000 9 N 9.131236 11.230807 7.624181 0.000000 10 C 1.320069 1.359436 5.761644 9.921050 0.000000 11 C 2.203361 1.321600 5.650893 11.285862 2.088323 12 C 2.438511 3.602094 3.345710 9.962296 3.475273 13 C 3.300258 4.376339 2.955485 9.966947 4.273120 14 C 4.630839 5.868316 2.474252 10.036400 5.727132 15 C 5.748501 6.879052 3.182185 10.375033 6.761511 16 C 4.758345 6.437571 1.302998 8.884965 6.017209 17 C 6.085883 8.072769 2.305158 7.760229 7.403932 18 C 5.283152 7.386490 1.379653 6.861979 6.590416 19 C 8.209160 10.364434 6.481936 1.159878 9.083982 20 C 5.648159 7.875479 2.463309 5.387404 6.879511 21 C 6.533178 8.783887 3.726301 4.831213 7.726595 22 C 7.240597 9.496085 4.870997 3.508727 8.328545 23 C 7.164561 9.380644 5.079457 2.595293 8.158423 24 C 6.365040 8.533062 4.247543 3.509199 7.356721 25 C 5.555820 7.741558 2.868504 4.831944 6.676903 26 C 3.991698 4.275267 4.420398 11.307585 4.588467 27 C 4.331261 4.331891 5.187091 11.480907 4.663629 28 C 5.392635 4.860754 6.538146 12.795285 5.473777 29 C 6.086518 5.317158 7.208642 13.880568 6.150856 30 C 5.850729 5.267233 6.681836 13.746729 6.093826 31 C 4.871816 4.764794 5.351213 12.525549 5.361276 32 H 2.099331 2.151405 6.395977 9.642304 1.080850 33 H 3.231524 2.148824 6.124533 12.221759 3.147902 34 H 3.268823 5.019044 1.925015 8.128814 4.392367 35 H 5.106513 6.100391 3.316505 10.930589 6.141506 36 H 6.957754 8.970567 3.347956 7.718704 8.264930 37 H 6.898550 9.103103 4.065791 5.634880 8.116957 38 H 8.059012 10.298166 5.827782 3.491465 9.116960 39 H 6.626032 8.681682 4.887652 3.492253 7.495890 40 H 5.167976 7.239277 2.525594 5.645431 6.259652 41 H 4.124430 4.412828 4.937244 10.679741 4.471702 42 H 7.022430 6.023732 8.283339 14.882995 6.958304 43 H 6.649871 5.944024 7.440727 14.656632 6.867121 44 H 3.262959 3.968420 4.036707 10.874942 4.124989 45 H 2.523256 4.196280 2.737863 9.113364 3.756696 46 H 5.645660 6.911286 3.002070 9.651287 6.644032 47 H 6.656633 7.875629 3.486491 10.576363 7.732698 48 H 6.074333 6.860946 4.184705 11.331254 6.938554 11 12 13 14 15 11 C 0.000000 12 C 2.522586 0.000000 13 C 3.346453 1.553547 0.000000 14 C 4.760465 2.549211 1.563822 0.000000 15 C 5.839372 3.921322 2.560322 1.535518 0.000000 16 C 5.443260 2.968095 2.521185 1.506488 2.487523 17 C 7.221005 4.774936 4.810108 3.917143 4.683951 18 C 6.669095 4.355394 4.256065 3.668837 4.359592 19 C 10.331858 8.891869 8.888512 8.909166 9.276958 20 C 7.373660 5.318920 5.260999 4.931317 5.494999 21 C 8.341928 6.338630 6.491588 6.137433 6.787028 22 C 9.213047 7.410221 7.553609 7.333893 7.902465 23 C 9.217009 7.603695 7.587323 7.527938 7.942407 24 C 8.350378 6.780205 6.569497 6.589100 6.879112 25 C 7.386043 5.595085 5.322021 5.229755 5.568018 26 C 3.218295 2.512425 1.526215 2.538126 3.003458 27 C 3.606695 3.567850 2.533200 3.629298 3.682334 28 C 4.237886 4.702595 3.806466 4.778977 4.684898 29 C 4.539165 5.064473 4.351076 5.133857 5.125986 30 C 4.231172 4.383455 3.849078 4.427640 4.658572 31 C 3.574287 3.107894 2.562985 3.125111 3.624824 32 H 3.132001 4.461959 5.200803 6.636781 7.616058 33 H 1.080475 2.854676 3.539674 4.812762 5.838497 34 H 4.377413 2.656026 1.924547 2.487220 3.074847 35 H 4.871919 2.749863 2.166451 1.092091 2.154434 36 H 8.144845 5.732896 5.869121 4.953813 5.683880 37 H 8.579639 6.487867 6.780827 6.303396 7.067020 38 H 10.040469 8.262405 8.509916 8.263233 8.882853 39 H 8.604393 7.243559 6.914260 7.064338 7.216135 40 H 6.854061 5.129909 4.619337 4.608400 4.789336 41 H 3.914741 3.808089 2.725541 3.871213 3.833220 42 H 5.362603 6.109055 5.433933 6.185495 6.093821 43 H 4.885453 5.066531 4.698368 5.102225 5.371557 44 H 2.733037 1.090352 2.190390 2.807535 4.226533 45 H 3.308905 1.090305 2.180507 2.762189 4.198952 46 H 6.024454 4.220789 2.782027 2.169600 1.092041 47 H 6.795257 4.715264 3.510884 2.171450 1.092338 48 H 5.800454 4.242340 2.824951 2.173995 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226552 1.365995 0.000000 19 C 7.734815 6.613588 5.702105 0.000000 20 C 3.596570 2.537486 1.474660 4.227527 0.000000 21 C 4.716890 3.034749 2.503528 3.719561 1.400266 22 C 5.972880 4.411600 3.775437 2.453548 2.420880 23 C 6.316392 5.202652 4.266698 1.435415 2.792112 24 C 5.538521 4.939345 3.764803 2.453744 2.421043 25 C 4.155922 3.756613 2.486852 3.720034 1.399886 26 C 3.866651 6.243109 5.748421 10.258375 6.749371 27 C 4.882162 7.240747 6.554670 10.497577 7.363655 28 C 6.137837 8.534652 7.908716 11.833343 8.745161 29 C 6.585792 8.991488 8.551231 12.879094 9.539025 30 C 5.874277 8.214333 7.955362 12.693695 9.079845 31 C 4.527891 6.848511 6.598281 11.451087 7.747320 32 H 6.813622 8.023877 7.121898 8.900491 7.202567 33 H 5.697523 7.608518 7.193655 11.236506 8.050546 34 H 2.451971 4.194222 3.174497 7.071648 3.771587 35 H 2.120059 4.267407 4.329151 9.789929 5.699093 36 H 3.489664 1.079785 2.208822 6.611413 2.940103 37 H 4.822842 2.753578 2.729236 4.584716 2.161170 38 H 6.859430 5.077060 4.648556 2.675472 3.403654 39 H 6.179963 5.875660 4.633370 2.675779 3.404004 40 H 3.778800 4.023021 2.686553 4.593514 2.150984 41 H 4.904041 7.143213 6.283098 9.739510 6.905001 42 H 7.650971 10.059296 9.629064 13.897703 10.610909 43 H 6.517931 8.773548 8.655013 13.585595 9.854582 44 H 3.355903 5.095253 4.950995 9.787863 6.059375 45 H 2.579888 3.931233 3.509409 8.029990 4.423689 46 H 2.771850 4.805681 4.202254 8.590286 5.102683 47 H 2.697371 4.501023 4.416663 9.468446 5.611639 48 H 3.440367 5.716463 5.412417 10.249477 6.538371 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407629 1.399718 0.000000 24 C 2.789335 2.426817 1.399169 0.000000 25 C 2.414456 2.789208 2.407533 1.386116 0.000000 26 C 8.005624 9.042137 8.997720 7.904496 6.702404 27 C 8.678441 9.580615 9.337042 8.131310 7.056265 28 C 10.061640 10.963894 10.697498 9.471597 8.420991 29 C 10.818077 11.820024 11.680477 10.510011 9.377891 30 C 10.293733 11.396252 11.419308 10.342937 9.121152 31 C 8.937291 10.064270 10.147548 9.121836 7.867624 32 H 7.960956 8.394962 8.119417 7.370543 6.881901 33 H 9.047274 10.006002 10.069002 9.184794 8.137113 34 H 5.091005 5.977809 5.817895 4.708964 3.526422 35 H 6.793370 8.061446 8.385643 7.534667 6.162444 36 H 2.942686 4.262026 5.272413 5.281566 4.281334 37 H 1.084388 2.133379 3.385679 3.873489 3.402041 38 H 2.146809 1.083859 2.157666 3.408612 3.873042 39 H 3.873310 3.408721 2.157102 1.083982 2.147625 40 H 3.395758 3.872761 3.390710 2.142403 1.083570 41 H 8.238459 9.025698 8.650194 7.391727 6.418534 42 H 11.896069 12.886861 12.719292 11.529172 10.418989 43 H 11.021499 12.176193 12.282584 11.252525 9.997990 44 H 6.996543 8.148956 8.469438 7.717744 6.493578 45 H 5.341816 6.429220 6.724803 6.024647 4.852020 46 H 6.461456 7.448603 7.318912 6.159242 4.927759 47 H 6.817020 7.974614 8.117439 7.144938 5.828538 48 H 7.844022 8.946148 8.937904 7.824510 6.542446 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405787 1.385298 0.000000 29 C 2.825261 2.428924 1.384938 0.000000 30 C 2.443038 2.785958 2.380687 1.390396 0.000000 31 C 1.394890 2.378955 2.720463 2.394090 1.384318 32 H 5.558320 5.490835 6.267457 7.034587 7.088427 33 H 3.050921 3.546219 3.920922 3.901199 3.445772 34 H 3.196730 3.609207 4.993528 5.877009 5.634883 35 H 2.758606 4.040324 4.998868 5.055984 4.099715 36 H 7.296770 8.315949 9.604829 10.031317 9.209692 37 H 8.304369 9.117916 10.486765 11.128845 10.480166 38 H 10.013424 10.596719 11.980887 12.806901 12.337415 39 H 8.131532 8.173893 9.461086 10.592277 10.566836 40 H 5.898100 6.137173 7.480134 8.485891 8.320152 41 H 2.146075 1.081635 2.145961 3.402894 3.867486 42 H 3.908243 3.404930 2.147751 1.083162 2.162193 43 H 3.410149 3.868848 3.377210 2.162175 1.083382 44 H 2.753114 3.993476 4.929110 4.988446 4.059676 45 H 3.461362 4.469020 5.689961 6.121720 5.431166 46 H 3.332404 3.678439 4.770543 5.475904 5.248015 47 H 4.010102 4.743017 5.666664 5.989769 5.425201 48 H 2.668742 3.206033 3.956685 4.270732 3.875199 31 32 33 34 35 31 C 0.000000 32 H 6.397925 0.000000 33 H 2.983357 4.162817 0.000000 34 H 4.434698 5.028215 4.942294 0.000000 35 H 2.824050 7.125584 4.716761 3.490213 0.000000 36 H 7.846201 8.838169 8.537112 5.234497 5.212473 37 H 9.101529 8.418474 9.218376 5.621426 6.806303 38 H 10.990781 9.141423 10.837446 6.998498 8.928175 39 H 9.422240 7.418563 9.465519 4.995797 8.072134 40 H 7.124662 6.528845 7.565442 2.752110 5.623916 41 H 3.367037 5.153453 4.129963 3.169755 4.522791 42 H 3.386796 7.792688 4.663156 6.930447 6.063248 43 H 2.135622 7.880868 3.960609 6.556441 4.572424 44 H 2.822187 5.161149 2.695110 3.634018 2.562096 45 H 4.114056 4.606123 3.796235 2.540277 3.070587 46 H 4.258771 7.390737 6.181401 2.647008 3.061416 47 H 4.432406 8.587003 6.757990 3.887901 2.512294 48 H 3.076400 7.833031 5.641067 3.742164 2.473964 36 37 38 39 40 36 H 0.000000 37 H 2.336697 0.000000 38 H 4.726905 2.457298 0.000000 39 H 6.291898 4.957431 4.303640 0.000000 40 H 4.747511 4.298182 4.956603 2.472037 0.000000 41 H 8.218947 8.789434 10.064112 7.331834 5.454761 42 H 11.095247 12.211915 13.878248 11.570655 9.507277 43 H 9.719877 11.124256 13.085604 11.528797 9.238479 44 H 5.985288 6.999816 8.945037 8.242574 6.076290 45 H 4.836698 5.447470 7.241115 6.599258 4.561985 46 H 5.816546 6.898973 8.475532 6.380448 4.040389 47 H 5.393009 7.007453 8.908425 7.555888 5.157668 48 H 6.714293 8.125776 9.936634 8.085482 5.700008 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476322 5.985408 4.539441 0.000000 45 H 4.538378 7.176887 6.087821 1.771897 0.000000 46 H 3.518116 6.435742 6.082398 4.762060 4.411737 47 H 4.911938 6.909185 6.005557 4.906320 4.853285 48 H 3.564136 5.171931 4.573285 4.423894 4.756492 46 47 48 46 H 0.000000 47 H 1.775930 0.000000 48 H 1.774686 1.771124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318882 0.0729689 0.0655488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4654214648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4229646477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000137 0.000038 -0.000054 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3663 3566. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000000253 0.000001277 0.000001644 2 9 0.000000202 0.000002159 0.000002523 3 9 -0.000002862 0.000000045 -0.000000040 4 8 0.000000843 0.000001229 -0.000002536 5 7 0.000004994 -0.000003033 0.000001752 6 7 -0.000001497 0.000002159 -0.000000466 7 7 0.000002982 -0.000001538 -0.000002163 8 7 -0.000002773 0.000001548 -0.000002119 9 7 0.000003700 -0.000005010 -0.000000118 10 6 -0.000000021 -0.000004919 -0.000000096 11 6 -0.000000519 0.000002018 0.000001538 12 6 0.000005016 0.000000321 -0.000001692 13 6 -0.000000174 -0.000005064 0.000001438 14 6 -0.000000031 0.000002745 -0.000000447 15 6 -0.000002660 0.000001687 -0.000000654 16 6 0.000000961 0.000000932 0.000002395 17 6 -0.000000532 0.000003066 0.000000378 18 6 -0.000001591 -0.000001234 -0.000000699 19 6 -0.000008295 0.000001114 -0.000006591 20 6 0.000002079 0.000000209 -0.000001166 21 6 -0.000000573 -0.000003066 0.000002198 22 6 0.000008044 -0.000003645 -0.000001961 23 6 0.000000099 -0.000000753 0.000002078 24 6 -0.000003520 -0.000001752 0.000001370 25 6 0.000003028 -0.000001855 -0.000000400 26 6 -0.000001858 -0.000000283 -0.000001780 27 6 0.000000202 0.000000394 -0.000000356 28 6 -0.000001506 -0.000000718 -0.000000606 29 6 -0.000001390 0.000001234 0.000000214 30 6 0.000001813 0.000001046 -0.000001004 31 6 0.000000548 0.000000973 0.000002378 32 1 0.000002578 -0.000002213 -0.000001468 33 1 0.000002693 0.000000583 0.000000311 34 1 -0.000000567 0.000000428 0.000000296 35 1 -0.000001831 0.000003345 0.000001180 36 1 0.000000526 0.000001994 -0.000000415 37 1 0.000000791 0.000001129 0.000000583 38 1 0.000000533 -0.000000891 -0.000001251 39 1 -0.000001344 -0.000001582 -0.000001630 40 1 -0.000001290 -0.000000708 -0.000000087 41 1 -0.000001416 -0.000000649 0.000000113 42 1 -0.000001036 0.000000058 0.000000925 43 1 -0.000000112 0.000001738 0.000001211 44 1 -0.000000311 0.000000611 0.000000978 45 1 0.000001332 0.000000570 0.000001661 46 1 -0.000001498 0.000001376 0.000000780 47 1 -0.000002252 0.000001907 0.000000794 48 1 -0.000001251 0.000001018 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008295 RMS 0.000002106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006509 RMS 0.000001157 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 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= 1.20D-09 DEPred=-2.06D-10 R=-5.85D+00 Trust test=-5.85D+00 RLast= 4.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00134 0.00221 0.00278 0.00399 Eigenvalues --- 0.00533 0.00634 0.00863 0.00983 0.01144 Eigenvalues --- 0.01272 0.01419 0.01532 0.01620 0.01806 Eigenvalues --- 0.01836 0.01900 0.01982 0.02024 0.02062 Eigenvalues --- 0.02096 0.02135 0.02222 0.02229 0.02281 Eigenvalues --- 0.02298 0.02352 0.02389 0.02509 0.02646 Eigenvalues --- 0.02973 0.03279 0.03340 0.03943 0.04136 Eigenvalues --- 0.04240 0.04641 0.04893 0.05069 0.05166 Eigenvalues --- 0.05277 0.05345 0.05925 0.06101 0.06505 Eigenvalues --- 0.06680 0.07418 0.07801 0.08328 0.09934 Eigenvalues --- 0.10445 0.11712 0.11904 0.12868 0.13164 Eigenvalues --- 0.13592 0.13793 0.14397 0.14596 0.14772 Eigenvalues --- 0.14988 0.15367 0.15579 0.15750 0.16379 Eigenvalues --- 0.16721 0.17384 0.17647 0.18461 0.18960 Eigenvalues --- 0.19125 0.19596 0.19851 0.21021 0.21433 Eigenvalues --- 0.21971 0.22405 0.22457 0.22763 0.23242 Eigenvalues --- 0.23695 0.24064 0.24586 0.24831 0.25727 Eigenvalues --- 0.26793 0.27219 0.28004 0.28666 0.29336 Eigenvalues --- 0.30422 0.31284 0.31667 0.32133 0.32913 Eigenvalues --- 0.33420 0.34113 0.34174 0.34519 0.34598 Eigenvalues --- 0.34925 0.35342 0.35423 0.35448 0.35534 Eigenvalues --- 0.35604 0.35711 0.35807 0.36174 0.36321 Eigenvalues --- 0.36533 0.36922 0.37569 0.38047 0.39124 Eigenvalues --- 0.39975 0.40812 0.42627 0.42879 0.43139 Eigenvalues --- 0.43330 0.43983 0.44407 0.46279 0.46952 Eigenvalues --- 0.47450 0.47910 0.49357 0.49613 0.50066 Eigenvalues --- 0.50801 0.51909 0.52115 0.54691 0.57328 Eigenvalues --- 0.58058 0.64011 1.23991 Eigenvalue 1 is 8.46D-08 Eigenvector: D34 D37 D31 D19 D33 1 0.27833 0.25337 0.24801 -0.23421 0.23096 D35 D12 D36 D18 D30 1 0.22257 0.21276 0.20600 -0.20489 0.20064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-6.74079450D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09743 0.39322 0.13061 0.01153 0.36721 Iteration 1 RMS(Cart)= 0.00012151 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73586 0.00000 -0.00001 0.00000 -0.00001 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78670 0.00000 0.00001 0.00000 0.00001 2.78671 R32 2.71254 -0.00001 -0.00001 0.00000 -0.00002 2.71252 R33 2.64612 0.00000 0.00001 0.00000 0.00000 2.64612 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64508 -0.00001 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86043 0.00000 -0.00001 0.00000 -0.00001 1.86041 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25531 0.00000 0.00001 0.00000 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95760 0.00000 0.00000 0.00000 0.00001 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 -0.00001 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 0.00000 2.20986 A15 1.95447 0.00000 0.00001 0.00000 0.00001 1.95448 A16 1.90044 0.00000 0.00001 0.00000 0.00001 1.90045 A17 1.86047 0.00000 -0.00001 0.00000 -0.00001 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89703 0.00000 -0.00001 -0.00001 -0.00001 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92944 0.00000 0.00002 0.00000 0.00002 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91495 0.00000 -0.00001 0.00000 -0.00001 1.91494 A25 1.90812 0.00000 0.00001 0.00000 0.00001 1.90813 A26 1.92759 0.00000 -0.00002 0.00000 -0.00001 1.92757 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A28 1.92660 0.00000 0.00000 -0.00001 0.00000 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 -0.00001 0.00000 -0.00001 1.91482 A31 1.90216 0.00000 0.00001 0.00001 0.00002 1.90217 A32 1.88997 0.00000 0.00000 0.00001 0.00001 1.88998 A33 1.92296 0.00000 -0.00001 0.00000 -0.00002 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00001 0.00000 0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00001 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92594 0.00000 0.00001 0.00000 0.00000 1.92594 A43 2.10967 0.00000 -0.00001 0.00000 -0.00001 2.10966 A44 2.24736 0.00000 0.00001 0.00000 0.00001 2.24736 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20842 0.00000 0.00001 0.00000 0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00001 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 -0.00001 0.00000 -0.00001 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 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2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00001 2.05173 A83 2.14769 0.00000 0.00000 0.00000 -0.00001 2.14768 A84 3.14154 0.00000 0.00003 0.00001 0.00004 3.14158 A85 3.14182 0.00000 0.00000 0.00000 0.00000 3.14181 D1 0.00027 0.00000 0.00001 0.00000 0.00001 0.00029 D2 3.12759 0.00000 -0.00002 0.00001 -0.00001 3.12758 D3 0.00806 0.00000 -0.00001 0.00000 -0.00001 0.00805 D4 -3.11315 0.00000 -0.00001 0.00001 0.00000 -3.11316 D5 1.26613 0.00000 -0.00004 -0.00001 -0.00004 1.26609 D6 -0.84718 0.00000 -0.00004 0.00000 -0.00004 -0.84722 D7 -2.94831 0.00000 -0.00003 -0.00001 -0.00003 -2.94835 D8 0.00505 0.00000 -0.00002 -0.00001 -0.00003 0.00502 D9 3.08679 0.00000 -0.00002 0.00002 0.00000 3.08679 D10 -0.00603 0.00000 0.00002 0.00001 0.00003 -0.00600 D11 -3.13996 0.00000 0.00001 0.00001 0.00002 -3.13994 D12 -3.08144 0.00000 0.00002 -0.00003 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3.07583 0.00000 -0.00001 -0.00003 -0.00004 3.07579 D32 -1.09101 0.00000 -0.00003 -0.00002 -0.00005 -1.09106 D33 3.07768 0.00000 -0.00001 -0.00002 -0.00003 3.07765 D34 -1.08348 0.00000 0.00001 -0.00002 -0.00001 -1.08349 D35 1.03287 0.00000 -0.00001 -0.00002 -0.00003 1.03284 D36 -1.11037 0.00000 -0.00002 -0.00002 -0.00004 -1.11041 D37 1.01167 0.00000 0.00000 -0.00003 -0.00003 1.01164 D38 3.12801 0.00000 -0.00002 -0.00002 -0.00005 3.12797 D39 -1.04275 0.00000 0.00000 0.00000 0.00000 -1.04274 D40 1.08907 0.00000 -0.00001 -0.00001 -0.00002 1.08905 D41 -3.13098 0.00000 -0.00001 0.00000 -0.00001 -3.13099 D42 3.12802 0.00000 0.00000 0.00000 0.00000 3.12802 D43 -1.02335 0.00000 -0.00002 0.00000 -0.00002 -1.02337 D44 1.03979 0.00000 -0.00001 0.00000 -0.00001 1.03978 D45 1.02343 0.00000 0.00000 0.00000 0.00000 1.02344 D46 -3.12794 0.00000 -0.00001 0.00000 -0.00002 -3.12796 D47 -1.06480 0.00000 -0.00001 0.00000 -0.00001 -1.06481 D48 -0.02867 0.00000 0.00006 0.00000 0.00006 -0.02860 D49 -3.13845 0.00000 0.00004 0.00000 0.00004 -3.13841 D50 2.04353 0.00000 0.00007 0.00000 0.00006 2.04359 D51 -1.06626 0.00000 0.00004 0.00000 0.00004 -1.06622 D52 -2.13098 0.00000 0.00005 0.00000 0.00005 -2.13093 D53 1.04242 0.00000 0.00003 0.00000 0.00002 1.04244 D54 1.00719 0.00000 0.00004 0.00001 0.00005 1.00724 D55 3.10361 0.00000 0.00004 0.00001 0.00005 3.10366 D56 -1.08918 0.00000 0.00005 0.00001 0.00006 -1.08912 D57 -1.13141 0.00000 0.00005 0.00002 0.00006 -1.13134 D58 0.96501 0.00000 0.00004 0.00002 0.00006 0.96507 D59 3.05540 0.00000 0.00005 0.00002 0.00008 3.05548 D60 3.08516 0.00000 0.00005 0.00000 0.00005 3.08521 D61 -1.10161 0.00000 0.00004 0.00001 0.00005 -1.10156 D62 0.98879 0.00000 0.00005 0.00001 0.00006 0.98885 D63 2.36962 0.00000 0.00007 -0.00003 0.00004 2.36965 D64 -0.78762 0.00000 0.00005 -0.00003 0.00002 -0.78760 D65 -1.76456 0.00000 0.00006 -0.00004 0.00002 -1.76454 D66 1.36139 0.00000 0.00004 -0.00004 0.00000 1.36140 D67 0.30959 0.00000 0.00007 -0.00003 0.00004 0.30963 D68 -2.84764 0.00000 0.00005 -0.00002 0.00002 -2.84762 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01465 D70 3.13763 0.00000 -0.00002 0.00000 -0.00001 3.13762 D71 3.10450 0.00000 0.00001 -0.00001 0.00000 3.10450 D72 -0.02639 0.00000 -0.00002 -0.00001 -0.00003 -0.02641 D73 2.83175 0.00000 0.00013 -0.00001 0.00013 2.83188 D74 -0.30759 0.00000 0.00013 -0.00001 0.00012 -0.30747 D75 -0.32104 0.00000 0.00016 -0.00001 0.00016 -0.32088 D76 2.82281 0.00000 0.00016 -0.00001 0.00015 2.82296 D77 3.13267 0.00000 0.00001 0.00000 0.00001 3.13268 D78 -0.02737 0.00000 -0.00001 0.00000 -0.00001 -0.02738 D79 -0.01116 0.00000 0.00001 0.00000 0.00002 -0.01114 D80 3.11199 0.00000 -0.00001 0.00001 0.00000 3.11198 D81 -3.13633 0.00000 0.00000 0.00001 0.00001 -3.13632 D82 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11610 0.00000 0.00001 -0.00001 0.00000 -3.11610 D88 0.01584 0.00000 0.00002 0.00000 0.00001 0.01585 D89 3.13787 0.00000 0.00002 0.00000 0.00002 3.13789 D90 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D91 0.00591 0.00000 0.00001 0.00000 0.00001 0.00592 D92 -3.13162 0.00000 0.00000 0.00000 -0.00001 -3.13163 D93 -3.14149 0.00000 -0.00001 0.00001 0.00000 -3.14150 D94 0.00332 0.00000 -0.00002 0.00000 -0.00002 0.00330 D95 -0.00396 0.00000 0.00000 0.00001 0.00001 -0.00395 D96 3.14085 0.00000 -0.00001 0.00000 0.00000 3.14085 D97 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D98 -3.13500 0.00000 0.00000 -0.00001 -0.00001 -3.13501 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00336 0.00000 0.00001 0.00000 0.00001 0.00337 D101 -3.10968 0.00000 -0.00004 -0.00001 -0.00005 -3.10973 D102 0.02734 0.00000 -0.00003 0.00000 -0.00003 0.02732 D103 0.00181 0.00000 -0.00002 -0.00001 -0.00003 0.00179 D104 3.13884 0.00000 -0.00001 0.00000 -0.00001 3.13883 D105 -0.02206 0.00000 0.00003 0.00000 0.00003 -0.02204 D106 3.10878 0.00000 0.00004 0.00000 0.00004 3.10882 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00194 D109 3.13911 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00049 0.00000 0.00001 0.00001 0.00002 -0.00047 D111 0.00212 0.00000 -0.00001 0.00000 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00001 0.00001 0.00001 -3.14039 D114 0.00068 0.00000 0.00001 0.00000 0.00002 0.00070 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00001 0.00000 0.00001 3.14027 D117 0.00071 0.00000 -0.00001 -0.00001 -0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14037 0.00000 -0.00001 -0.00001 -0.00002 -3.14038 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13173 0.00000 0.00001 0.00001 0.00002 3.13175 D122 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00874 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000636 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-1.168663D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992847 7.928326 6.677988 2 9 0 -2.006167 10.812767 2.835695 3 9 0 2.412832 9.468095 0.000682 4 8 0 1.072925 8.393336 4.472271 5 7 0 1.117103 11.170495 5.083955 6 7 0 2.152862 10.907372 5.912743 7 7 0 2.697922 12.553042 4.460923 8 7 0 -0.511537 7.358185 6.486436 9 7 0 3.790116 4.280715 11.977604 10 6 0 3.071620 11.760983 5.500661 11 6 0 1.462177 12.146945 4.227153 12 6 0 -0.104748 10.396383 5.145710 13 6 0 -0.064405 9.169143 4.193993 14 6 0 -1.365333 8.319909 4.372665 15 6 0 -1.374337 7.104765 3.433966 16 6 0 -1.499587 7.859700 5.800844 17 6 0 -2.209190 7.235923 8.041029 18 6 0 -0.890981 7.007036 7.765559 19 6 0 2.997973 4.743170 11.267698 20 6 0 0.109640 6.428542 8.681385 21 6 0 -0.108204 6.398014 10.064268 22 6 0 0.833059 5.842925 10.916200 23 6 0 2.017532 5.315255 10.389151 24 6 0 2.251067 5.347918 9.009999 25 6 0 1.300326 5.901847 8.167047 26 6 0 0.062920 9.652250 2.751863 27 6 0 1.188423 9.324853 1.997794 28 6 0 1.313937 9.798804 0.702162 29 6 0 0.353932 10.599521 0.106100 30 6 0 -0.774585 10.932276 0.846990 31 6 0 -0.898518 10.457754 2.141521 32 1 0 4.043269 11.818529 5.970579 33 1 0 0.791433 12.526634 3.469945 34 1 0 0.903416 7.945414 5.320783 35 1 0 -2.219746 8.957740 4.136400 36 1 0 -2.757672 7.022409 8.946299 37 1 0 -1.011217 6.825247 10.486094 38 1 0 0.658600 5.824778 11.985772 39 1 0 3.169556 4.939165 8.604643 40 1 0 1.474921 5.923404 7.097854 41 1 0 1.961456 8.704541 2.430883 42 1 0 0.486548 10.952820 -0.909198 43 1 0 -1.557678 11.555679 0.432443 44 1 0 -0.946353 11.045164 4.901467 45 1 0 -0.209596 10.061808 6.178104 46 1 0 -0.495478 6.482378 3.615072 47 1 0 -2.271221 6.503839 3.600360 48 1 0 -1.365526 7.427211 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904769 0.000000 3 F 8.728040 5.419686 0.000000 4 O 4.648863 4.244154 4.790153 0.000000 5 N 5.472138 3.864901 5.515137 2.844068 0.000000 6 N 5.994885 5.174428 6.090285 3.092184 1.352376 7 N 7.660825 5.272417 5.430647 4.465860 2.190569 8 N 2.553165 5.243659 7.420826 2.763859 4.376429 9 N 9.348774 12.642749 13.124499 8.979242 10.106259 10 C 7.270015 5.812494 5.995091 4.048879 2.083856 11 C 6.606859 3.968073 5.093431 3.781691 1.344113 12 C 4.096376 3.020752 5.802693 2.419222 1.447752 13 C 4.035546 2.883906 4.879542 1.404577 2.488655 14 C 2.848974 2.997881 5.891273 2.441396 3.846331 15 C 3.717729 3.808729 5.631644 2.954248 5.045780 16 C 1.733181 4.215369 7.178847 2.944095 4.280463 17 C 1.717970 6.319061 9.539018 4.984769 5.940486 18 C 2.539572 6.326989 8.790069 4.077316 5.343950 19 C 8.191494 11.531700 12.231637 7.950305 9.115200 20 C 3.986023 7.607244 9.481465 4.743941 6.036771 21 C 4.704244 8.680126 10.819278 6.053660 7.005817 22 C 6.078561 9.902278 11.609741 6.934433 7.904352 23 C 6.760530 10.171898 11.194760 6.736196 7.952341 24 C 6.292488 9.279582 9.908068 5.590488 7.113515 25 C 4.975465 7.967017 8.980274 4.462129 6.107183 26 C 5.265366 2.373805 3.622844 2.358978 2.975739 27 C 6.429427 3.622344 2.346945 2.646526 3.596647 28 C 7.599840 4.074699 1.344996 4.030775 4.595692 29 C 7.843847 3.614724 2.351660 4.944457 5.068282 30 C 6.924229 2.342226 3.608281 4.796058 4.646192 31 C 5.600336 1.354548 4.065422 3.685215 3.637120 32 H 8.071000 6.887288 6.619859 4.774916 3.125459 33 H 6.764373 3.341583 4.900958 4.262399 2.133119 34 H 4.125914 4.781532 5.735884 0.974341 3.240817 35 H 2.849044 2.275648 6.231004 3.357536 4.114452 36 H 2.453819 7.229873 10.617889 6.047300 6.865727 37 H 4.432303 8.684403 11.342514 6.555045 7.252175 38 H 6.777208 10.756623 12.648853 7.951217 8.741968 39 H 7.114934 9.724612 9.752537 5.779589 7.445622 40 H 4.914972 7.361375 7.988389 3.627099 5.631677 41 H 6.571570 4.511156 2.587012 2.248021 3.719227 42 H 8.878015 4.500829 2.596702 5.987905 6.030162 43 H 7.363711 2.555128 4.506593 5.765475 5.379533 44 H 4.130235 2.333373 6.147273 3.360638 2.075298 45 H 3.542332 3.868243 6.737222 2.708972 2.046089 46 H 4.208215 4.652083 5.516937 2.616569 5.170732 47 H 3.467232 4.384271 6.609452 3.938749 5.954786 48 H 4.613313 3.474290 4.914466 3.348672 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474916 6.433496 0.000000 9 N 9.131031 11.230528 7.624170 0.000000 10 C 1.320068 1.359435 5.761544 9.920757 0.000000 11 C 2.203361 1.321601 5.650852 11.285671 2.088324 12 C 2.438494 3.602093 3.345694 9.962235 3.475261 13 C 3.300276 4.376355 2.955467 9.966878 4.273134 14 C 4.630821 5.868326 2.474249 10.036376 5.727122 15 C 5.748503 6.879074 3.182171 10.374997 6.761518 16 C 4.758278 6.437541 1.302995 8.884957 6.017147 17 C 6.085774 8.072711 2.305154 7.760255 7.403823 18 C 5.283042 7.386408 1.379652 6.861983 6.590294 19 C 8.208967 10.364184 6.481931 1.159880 9.083713 20 C 5.648013 7.875341 2.463311 5.387404 6.879335 21 C 6.533138 8.783860 3.726324 4.831222 7.726527 22 C 7.240517 9.495999 4.871013 3.508741 8.328423 23 C 7.164379 9.380426 5.079463 2.595286 8.158177 24 C 6.364760 8.532736 4.247532 3.509170 7.356369 25 C 5.555537 7.741255 2.868488 4.831921 6.676569 26 C 3.991786 4.275362 4.420381 11.307505 4.588565 27 C 4.331436 4.332066 5.187056 11.480799 4.663822 28 C 5.392854 4.861021 6.538103 12.795169 5.474047 29 C 6.086709 5.317426 7.208604 13.880464 6.151107 30 C 5.850848 5.267418 6.681816 13.746648 6.093989 31 C 4.871878 4.764896 5.351202 12.525479 5.361364 32 H 2.099331 2.151401 6.395861 9.641944 1.080849 33 H 3.231526 2.148822 6.124525 12.221601 3.147901 34 H 3.268750 5.018949 1.925013 8.128734 4.392269 35 H 5.106483 6.100408 3.316508 10.930576 6.141493 36 H 6.957640 8.970508 3.347954 7.718758 8.264814 37 H 6.898600 9.103188 4.065829 5.634895 8.116994 38 H 8.058987 10.298142 5.827801 3.491502 9.116899 39 H 6.625669 8.681243 4.887628 3.492208 7.495431 40 H 5.167594 7.238869 2.525559 5.645397 6.259217 41 H 4.124615 4.412982 4.937193 10.679612 4.471895 42 H 7.022645 6.024042 8.283295 14.882883 6.958593 43 H 6.649969 5.944200 7.440712 14.656559 6.867269 44 H 3.262944 3.968440 4.036707 10.874908 4.124990 45 H 2.523213 4.196263 2.737848 9.113338 3.756661 46 H 5.645668 6.911311 3.002003 9.651195 6.644042 47 H 6.656631 7.875647 3.486521 10.576403 7.732701 48 H 6.074326 6.860962 4.184677 11.331172 6.938554 11 12 13 14 15 11 C 0.000000 12 C 2.522592 0.000000 13 C 3.346470 1.553548 0.000000 14 C 4.760483 2.549199 1.563821 0.000000 15 C 5.839395 3.921310 2.560315 1.535516 0.000000 16 C 5.443255 2.968086 2.521182 1.506490 2.487514 17 C 7.220992 4.774940 4.810107 3.917144 4.683931 18 C 6.669058 4.355392 4.256057 3.668839 4.359574 19 C 10.331691 8.891818 8.888459 8.909151 9.276938 20 C 7.373579 5.318902 5.260976 4.931316 5.494986 21 C 8.341956 6.338705 6.491626 6.137458 6.787009 22 C 9.213025 7.410265 7.553625 7.333910 7.902447 23 C 9.216867 7.603658 7.587286 7.527937 7.942400 24 C 8.350134 6.780088 6.569405 6.589078 6.879113 25 C 7.385812 5.594959 5.321924 5.229732 5.568024 26 C 3.218370 2.512440 1.526218 2.538117 3.003439 27 C 3.606825 3.567891 2.533202 3.629270 3.682271 28 C 4.238077 4.702647 3.806466 4.778934 4.684806 29 C 4.539362 5.064516 4.351075 5.133817 5.125907 30 C 4.231315 4.383476 3.849081 4.427621 4.658540 31 C 3.574368 3.107892 2.562987 3.125109 3.624825 32 H 3.132000 4.461945 5.200817 6.636765 7.616064 33 H 1.080474 2.854697 3.539696 4.812803 5.838537 34 H 4.377340 2.655992 1.924538 2.487247 3.074886 35 H 4.871943 2.749840 2.166449 1.092095 2.154448 36 H 8.144835 5.732903 5.869120 4.953811 5.683855 37 H 8.579773 6.488019 6.780917 6.303446 7.067000 38 H 10.040503 8.262489 8.509955 8.263255 8.882825 39 H 8.604049 7.243377 6.914120 7.064296 7.216140 40 H 6.853725 5.129694 4.619172 4.608355 4.789359 41 H 3.914845 3.808125 2.725532 3.871174 3.833141 42 H 5.362824 6.109105 5.433931 6.185448 6.093726 43 H 4.885585 5.066543 4.698369 5.102211 5.371535 44 H 2.733064 1.090353 2.190390 2.807524 4.226520 45 H 3.308902 1.090307 2.180511 2.762164 4.198930 46 H 6.024481 4.220776 2.782027 2.169588 1.092043 47 H 6.795276 4.715253 3.510880 2.171451 1.092338 48 H 5.800469 4.242316 2.824919 2.173997 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226554 1.365997 0.000000 19 C 7.734811 6.613604 5.702107 0.000000 20 C 3.596574 2.537498 1.474664 4.227524 0.000000 21 C 4.716912 3.034754 2.503539 3.719555 1.400269 22 C 5.972897 4.411614 3.775448 2.453541 2.420885 23 C 6.316399 5.202675 4.266709 1.435406 2.792119 24 C 5.538513 4.939368 3.764806 2.453730 2.421042 25 C 4.155914 3.756640 2.486858 3.720023 1.399888 26 C 3.866646 6.243108 5.748411 10.258316 6.749349 27 C 4.882137 7.240725 6.554641 10.497495 7.363612 28 C 6.137801 8.534620 7.908679 11.833256 8.745112 29 C 6.585762 8.991467 8.551203 12.879016 9.538986 30 C 5.874268 8.214336 7.955354 12.693635 9.079825 31 C 4.527893 6.848522 6.598282 11.451036 7.747306 32 H 6.813545 8.023733 7.121744 8.900159 7.202352 33 H 5.697555 7.608558 7.193662 11.236373 8.050507 34 H 2.451985 4.194214 3.174484 7.071586 3.771555 35 H 2.120070 4.267422 4.329164 9.789924 5.699103 36 H 3.489659 1.079784 2.208827 6.611450 2.940125 37 H 4.822879 2.753568 2.729251 4.584709 2.161173 38 H 6.859447 5.077061 4.648562 2.675476 3.403654 39 H 6.179944 5.875685 4.633369 2.675765 3.404001 40 H 3.778780 4.023054 2.686556 4.593499 2.150983 41 H 4.904000 7.143169 6.283048 9.739411 6.904938 42 H 7.650934 10.059269 9.629030 13.897618 10.610864 43 H 6.517926 8.773559 8.655012 13.585543 9.854569 44 H 3.355909 5.095285 4.951017 9.787836 6.059381 45 H 2.579861 3.931220 3.509406 8.029968 4.423681 46 H 2.771795 4.805594 4.202170 8.590210 5.102606 47 H 2.697389 4.501037 4.416691 9.468496 5.611683 48 H 3.440365 5.716459 5.412395 10.249415 6.538339 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407628 1.399711 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414454 2.789203 2.407534 1.386114 0.000000 26 C 8.005661 9.042150 8.997678 7.904399 6.702307 27 C 8.678458 9.580610 9.336979 8.131190 7.056145 28 C 10.061654 10.963886 10.697430 9.471470 8.420865 29 C 10.818102 11.820027 11.680419 10.509894 9.377775 30 C 10.293775 11.396272 11.419268 10.342840 9.121059 31 C 8.937338 10.064294 10.147515 9.121749 7.867539 32 H 7.960842 8.394788 8.119112 7.370134 6.881522 33 H 9.047343 10.006019 10.068898 9.184589 8.136924 34 H 5.091019 5.977801 5.817848 4.708871 3.526319 35 H 6.793411 8.061476 8.385650 7.534650 6.162427 36 H 2.942686 4.262047 5.272454 5.281613 4.281383 37 H 1.084388 2.133379 3.385675 3.873481 3.402040 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408709 2.157099 1.083981 2.147619 40 H 3.395755 3.872755 3.390710 2.142402 1.083569 41 H 8.238454 9.025671 8.650112 7.391587 6.418393 42 H 11.896089 12.886860 12.719228 11.529047 10.418867 43 H 11.021548 12.176221 12.282551 11.252435 9.997905 44 H 6.996643 8.149026 8.469425 7.717651 6.493481 45 H 5.341904 6.429282 6.724789 6.024554 4.851911 46 H 6.461363 7.448515 7.318848 6.159199 4.927718 47 H 6.817033 7.974640 8.117501 7.145028 5.828634 48 H 7.843995 8.946112 8.937862 7.824463 6.542407 26 27 28 29 30 26 C 0.000000 27 C 1.393760 0.000000 28 C 2.405783 1.385296 0.000000 29 C 2.825256 2.428921 1.384936 0.000000 30 C 2.443035 2.785957 2.380684 1.390394 0.000000 31 C 1.394890 2.378959 2.720464 2.394090 1.384319 32 H 5.558424 5.491046 6.267756 7.034863 7.088605 33 H 3.050976 3.546298 3.921057 3.901362 3.445908 34 H 3.196728 3.609202 4.993519 5.877000 5.634878 35 H 2.758596 4.040300 4.998829 5.055945 4.099696 36 H 7.296769 8.315927 9.604799 10.031298 9.209696 37 H 8.304459 9.117987 10.486835 11.128929 10.480268 38 H 10.013464 10.596742 11.980910 12.806936 12.337464 39 H 8.131383 8.173714 9.460899 10.592100 10.566684 40 H 5.897938 6.136982 7.479940 8.485712 8.319998 41 H 2.146071 1.081635 2.145966 3.402896 3.867485 42 H 3.908236 3.404924 2.147745 1.083161 2.162192 43 H 3.410145 3.868847 3.377208 2.162173 1.083382 44 H 2.753114 3.993501 4.929146 4.988475 4.059683 45 H 3.461377 4.469066 5.690014 6.121759 5.431179 46 H 3.332420 3.678420 4.770504 5.475879 5.248026 47 H 4.010069 4.742940 5.666542 5.989649 5.425129 48 H 2.668690 3.205908 3.956531 4.270613 3.875155 31 32 33 34 35 31 C 0.000000 32 H 6.398019 0.000000 33 H 2.983439 4.162814 0.000000 34 H 4.434696 5.028114 4.942237 0.000000 35 H 2.824045 7.125566 4.716817 3.490231 0.000000 36 H 7.846213 8.838013 8.537159 5.234489 5.212485 37 H 9.101632 8.418466 9.218552 5.621479 6.806371 38 H 10.990831 9.141312 10.837519 6.998508 8.928212 39 H 9.422101 7.418040 9.465213 4.995664 8.072095 40 H 7.124520 6.528373 7.565151 2.751931 5.623875 41 H 3.367037 5.153670 4.130012 3.169739 4.522759 42 H 3.386795 7.793012 4.663340 6.930435 6.063203 43 H 2.135621 7.881030 3.960744 6.556437 4.572408 44 H 2.822169 5.161146 2.695163 3.633995 2.562069 45 H 4.114048 4.606083 3.796254 2.540259 3.070542 46 H 4.258804 7.390747 6.181442 2.647041 3.061421 47 H 4.432378 8.587005 6.758026 3.887971 2.512294 48 H 3.076399 7.833031 5.641098 3.742158 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336652 0.000000 38 H 4.726905 2.457288 0.000000 39 H 6.291952 4.957421 4.303631 0.000000 40 H 4.747569 4.298183 4.956597 2.472029 0.000000 41 H 8.218904 8.789480 10.064113 7.331635 5.454544 42 H 11.095221 12.211996 13.878280 11.570469 9.507091 43 H 9.719890 11.124365 13.085661 11.528653 9.238337 44 H 5.985324 6.999998 8.945149 8.242417 6.076110 45 H 4.836687 5.447633 7.241215 6.599108 4.561790 46 H 5.816454 6.898875 8.475432 6.380422 4.040383 47 H 5.393015 7.007442 8.908429 7.555998 5.157805 48 H 6.714289 8.125765 9.936596 8.085424 5.699969 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950460 2.518393 0.000000 44 H 4.476344 5.985445 4.539440 0.000000 45 H 4.538425 7.176933 6.087823 1.771892 0.000000 46 H 3.518073 6.435701 6.082416 4.762049 4.411709 47 H 4.911855 6.909041 6.005492 4.906301 4.853268 48 H 3.563989 5.171797 4.573269 4.423880 4.756462 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318832 0.0729698 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4662715390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4238149073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000146 -0.000024 0.000036 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3001 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000231 0.000002107 0.000001613 2 9 0.000000642 0.000002188 0.000001003 3 9 -0.000001514 -0.000000776 -0.000001015 4 8 -0.000000744 -0.000000339 -0.000000297 5 7 0.000001195 0.000000593 0.000001192 6 7 0.000001633 -0.000001469 -0.000002286 7 7 0.000002383 -0.000000951 -0.000002503 8 7 0.000000216 0.000000824 -0.000000369 9 7 -0.000000816 -0.000002709 -0.000002113 10 6 0.000001541 -0.000002093 0.000001413 11 6 0.000001725 -0.000001410 0.000001218 12 6 0.000000604 0.000001030 0.000000023 13 6 0.000000683 0.000000901 -0.000000312 14 6 0.000000658 0.000002035 0.000000805 15 6 -0.000001192 0.000000976 0.000000076 16 6 -0.000001735 0.000001139 0.000000164 17 6 0.000000209 0.000000785 0.000000325 18 6 -0.000001771 0.000000842 0.000001328 19 6 0.000001499 -0.000003464 -0.000001191 20 6 0.000000761 -0.000000846 -0.000000313 21 6 0.000000516 -0.000000580 0.000000422 22 6 0.000001449 -0.000001655 -0.000000646 23 6 -0.000002043 -0.000000887 -0.000001246 24 6 -0.000000591 -0.000000916 -0.000001276 25 6 0.000000061 -0.000001494 -0.000000840 26 6 -0.000000455 0.000000249 0.000000907 27 6 -0.000002473 -0.000000486 0.000001918 28 6 0.000000084 -0.000000078 -0.000000348 29 6 -0.000001285 0.000001520 -0.000000343 30 6 -0.000001114 0.000001097 0.000000801 31 6 0.000000948 0.000000424 0.000001580 32 1 0.000002792 -0.000002279 -0.000001011 33 1 0.000001779 -0.000000036 0.000000285 34 1 -0.000000052 -0.000000569 -0.000000933 35 1 -0.000000417 0.000001365 0.000001406 36 1 0.000000772 0.000001884 0.000000441 37 1 0.000000797 0.000000520 0.000000531 38 1 0.000000879 -0.000000973 -0.000000404 39 1 -0.000000797 -0.000002408 -0.000001703 40 1 -0.000000896 -0.000001121 -0.000000440 41 1 -0.000000895 -0.000000596 -0.000000834 42 1 -0.000001081 0.000000998 0.000000089 43 1 -0.000000221 0.000002016 0.000000852 44 1 0.000001675 0.000000614 0.000000813 45 1 0.000001524 0.000000027 -0.000000004 46 1 -0.000002649 0.000001113 0.000000055 47 1 -0.000002365 0.000001566 0.000000760 48 1 -0.000002146 0.000001318 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001794 RMS 0.000000382 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 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= -1.13D-09 DEPred=-1.17D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 4.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00168 0.00235 0.00405 0.00444 Eigenvalues --- 0.00664 0.00732 0.00916 0.01011 0.01315 Eigenvalues --- 0.01380 0.01451 0.01506 0.01742 0.01814 Eigenvalues --- 0.01888 0.01965 0.02006 0.02056 0.02091 Eigenvalues --- 0.02136 0.02180 0.02212 0.02258 0.02282 Eigenvalues --- 0.02338 0.02458 0.02509 0.02617 0.02772 Eigenvalues --- 0.03054 0.03420 0.03678 0.03743 0.04301 Eigenvalues --- 0.04577 0.04812 0.04897 0.05082 0.05247 Eigenvalues --- 0.05341 0.05652 0.06237 0.06512 0.06846 Eigenvalues --- 0.07290 0.07594 0.08094 0.08438 0.10133 Eigenvalues --- 0.10307 0.11879 0.12078 0.12880 0.13460 Eigenvalues --- 0.13623 0.14054 0.14334 0.14526 0.14855 Eigenvalues --- 0.14977 0.15319 0.15602 0.15842 0.16421 Eigenvalues --- 0.16522 0.17354 0.18201 0.18532 0.19573 Eigenvalues --- 0.19658 0.20127 0.20190 0.21422 0.21917 Eigenvalues --- 0.22050 0.22296 0.22448 0.22824 0.23029 Eigenvalues --- 0.23744 0.24134 0.24765 0.25564 0.25651 Eigenvalues --- 0.26568 0.27464 0.28116 0.28359 0.29980 Eigenvalues --- 0.30108 0.30686 0.32521 0.32647 0.33591 Eigenvalues --- 0.34035 0.34334 0.34452 0.34626 0.34814 Eigenvalues --- 0.34903 0.35328 0.35374 0.35483 0.35548 Eigenvalues --- 0.35602 0.35660 0.36005 0.36107 0.36333 Eigenvalues --- 0.36596 0.36879 0.37036 0.37941 0.38186 Eigenvalues --- 0.38766 0.41431 0.42050 0.42918 0.43220 Eigenvalues --- 0.43677 0.43933 0.44782 0.45720 0.47522 Eigenvalues --- 0.47670 0.48288 0.49119 0.49554 0.49965 Eigenvalues --- 0.50583 0.51845 0.52164 0.53699 0.57213 Eigenvalues --- 0.59412 0.62348 1.24696 Eigenvalue 1 is 1.19D-06 Eigenvector: D76 D74 D12 D13 D75 1 0.28748 0.28151 -0.23805 -0.22272 0.21345 D73 D9 A84 D84 D66 1 0.20748 0.19000 -0.14641 0.13969 -0.13891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-8.97565303D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23706 0.05297 0.17814 0.49462 0.03721 Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00000 0.00000 0.00001 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 -0.00001 0.00000 0.00000 1.90217 A32 1.88998 0.00000 -0.00001 0.00000 -0.00001 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15174 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 0.00000 -0.00001 0.00000 0.00000 3.14157 A85 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 D1 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12758 0.00000 -0.00001 0.00000 0.00000 3.12758 D3 0.00805 0.00000 0.00000 0.00000 0.00001 0.00805 D4 -3.11316 0.00000 0.00000 0.00000 -0.00001 -3.11316 D5 1.26609 0.00000 0.00001 0.00000 0.00001 1.26610 D6 -0.84722 0.00000 0.00001 0.00000 0.00001 -0.84721 D7 -2.94835 0.00000 0.00001 0.00000 0.00001 -2.94833 D8 0.00502 0.00000 0.00001 0.00000 0.00001 0.00502 D9 3.08679 0.00000 -0.00002 -0.00001 -0.00003 3.08676 D10 -0.00600 0.00000 0.00000 0.00001 0.00000 -0.00600 D11 -3.13994 0.00000 -0.00001 0.00001 0.00000 -3.13994 D12 -3.08145 0.00000 0.00002 0.00001 0.00004 -3.08141 D13 0.06780 0.00000 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0.01585 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00001 0.00000 0.00001 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00001 0.00034 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00001 -3.13162 D93 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 -0.00001 0.00000 -0.00001 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13500 D99 3.13836 0.00000 0.00000 -0.00001 -0.00001 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00001 0.00000 0.00000 -3.10973 D102 0.02732 0.00000 0.00000 0.00000 0.00000 0.02732 D103 0.00179 0.00000 0.00001 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00000 0.00000 0.00001 -0.02203 D106 3.10882 0.00000 0.00000 0.00000 0.00001 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13749 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00001 0.00000 0.00001 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13175 0.00000 -0.00001 0.00000 -0.00001 3.13174 D122 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.595180D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992848 7.928293 6.677973 2 9 0 -2.006148 10.812788 2.835728 3 9 0 2.412820 9.468109 0.000672 4 8 0 1.072941 8.393327 4.472262 5 7 0 1.117107 11.170511 5.083943 6 7 0 2.152904 10.907385 5.912683 7 7 0 2.697899 12.553060 4.460845 8 7 0 -0.511529 7.358181 6.486442 9 7 0 3.790079 4.280701 11.977652 10 6 0 3.071642 11.761001 5.500571 11 6 0 1.462144 12.146964 4.227130 12 6 0 -0.104727 10.396375 5.145721 13 6 0 -0.064388 9.169140 4.193997 14 6 0 -1.365317 8.319909 4.372667 15 6 0 -1.374334 7.104772 3.433956 16 6 0 -1.499578 7.859689 5.800844 17 6 0 -2.209197 7.235885 8.041014 18 6 0 -0.890982 7.007018 7.765561 19 6 0 2.997947 4.743159 11.267737 20 6 0 0.109637 6.428531 8.681397 21 6 0 -0.108219 6.398005 10.064278 22 6 0 0.833039 5.842918 10.916221 23 6 0 2.017515 5.315251 10.389183 24 6 0 2.251067 5.347918 9.010032 25 6 0 1.300332 5.901840 8.167070 26 6 0 0.062929 9.652254 2.751872 27 6 0 1.188423 9.324857 1.997793 28 6 0 1.313932 9.798819 0.702164 29 6 0 0.353924 10.599543 0.106111 30 6 0 -0.774587 10.932295 0.847012 31 6 0 -0.898507 10.457767 2.141543 32 1 0 4.043310 11.818552 5.970450 33 1 0 0.791366 12.526654 3.469952 34 1 0 0.903435 7.945391 5.320765 35 1 0 -2.219731 8.957742 4.136412 36 1 0 -2.757685 7.022363 8.946278 37 1 0 -1.011235 6.825240 10.486096 38 1 0 0.658570 5.824773 11.985791 39 1 0 3.169560 4.939164 8.604686 40 1 0 1.474937 5.923392 7.097879 41 1 0 1.961458 8.704537 2.430868 42 1 0 0.486534 10.952852 -0.909185 43 1 0 -1.557681 11.555705 0.432474 44 1 0 -0.946349 11.045142 4.901503 45 1 0 -0.209543 10.061786 6.178112 46 1 0 -0.495477 6.482382 3.615051 47 1 0 -2.271219 6.503847 3.600354 48 1 0 -1.365535 7.427225 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904767 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648877 4.244152 4.790151 0.000000 5 N 5.472170 3.864862 5.515132 2.844091 0.000000 6 N 5.994949 5.174390 6.090234 3.092187 1.352376 7 N 7.660857 5.272344 5.430593 4.465870 2.190570 8 N 2.553166 5.243654 7.420837 2.763873 4.376450 9 N 9.348776 12.642752 13.124561 8.979277 10.106309 10 C 7.270073 5.812438 5.995022 4.048882 2.083858 11 C 6.606873 3.968006 5.093427 3.781713 1.344113 12 C 4.096396 3.020740 5.802694 2.419225 1.447751 13 C 4.035556 2.883905 4.879541 1.404576 2.488658 14 C 2.848974 2.997882 5.891267 2.441396 3.846333 15 C 3.717717 3.808733 5.631637 2.954253 5.045787 16 C 1.733181 4.215368 7.178849 2.944105 4.280482 17 C 1.717969 6.319057 9.539024 4.984787 5.940527 18 C 2.539574 6.326985 8.790084 4.077335 5.343985 19 C 8.191497 11.531701 12.231691 7.950336 9.115246 20 C 3.986026 7.607240 9.481491 4.743964 6.036808 21 C 4.704245 8.680114 10.819305 6.053685 7.005853 22 C 6.078564 9.902270 11.609777 6.934461 7.904392 23 C 6.760532 10.171895 11.194805 6.736224 7.952381 24 C 6.292493 9.279586 9.908113 5.590515 7.113553 25 C 4.975471 7.967022 8.980310 4.462155 6.107220 26 C 5.265366 2.373805 3.622845 2.358975 2.975726 27 C 6.429425 3.622341 2.346947 2.646523 3.596643 28 C 7.599837 4.074697 1.344997 4.030772 4.595679 29 C 7.843840 3.614723 2.351662 4.944456 5.068260 30 C 6.924219 2.342224 3.608282 4.796056 4.646163 31 C 5.600330 1.354548 4.065421 3.685210 3.637089 32 H 8.071072 6.887233 6.619768 4.774915 3.125462 33 H 6.764362 3.341505 4.900992 4.262429 2.133119 34 H 4.125933 4.781532 5.735879 0.974340 3.240855 35 H 2.849037 2.275652 6.230999 3.357536 4.114444 36 H 2.453817 7.229866 10.617894 6.047319 6.865769 37 H 4.432304 8.684384 11.342532 6.555066 7.252206 38 H 6.777210 10.756611 12.648888 7.951245 8.742007 39 H 7.114941 9.724623 9.752592 5.779618 7.445662 40 H 4.914982 7.361392 7.988429 3.627127 5.631717 41 H 6.571575 4.511156 2.587011 2.248021 3.719242 42 H 8.878007 4.500827 2.596706 5.987905 6.030139 43 H 7.363700 2.555127 4.506594 5.765474 5.379500 44 H 4.130224 2.333365 6.147292 3.360640 2.075296 45 H 3.542377 3.868245 6.737211 2.708957 2.046089 46 H 4.208208 4.652085 5.516928 2.616574 5.170747 47 H 3.467208 4.384278 6.609447 3.938752 5.954792 48 H 4.613299 3.474298 4.914465 3.348683 5.237450 6 7 8 9 10 6 N 0.000000 7 N 2.261216 0.000000 8 N 4.474958 6.433525 0.000000 9 N 9.131108 11.230635 7.624179 0.000000 10 C 1.320067 1.359438 5.761586 9.920868 0.000000 11 C 2.203360 1.321600 5.650869 11.285742 2.088325 12 C 2.438495 3.602091 3.345690 9.962242 3.475261 13 C 3.300267 4.376340 2.955471 9.966897 4.273121 14 C 4.630827 5.868311 2.474251 10.036389 5.727118 15 C 5.748509 6.879057 3.182187 10.375032 6.761513 16 C 4.758317 6.437557 1.302995 8.884964 6.017179 17 C 6.085855 8.072767 2.305153 7.760254 7.403904 18 C 5.283111 7.386460 1.379654 6.861986 6.590366 19 C 8.209043 10.364283 6.481939 1.159880 9.083817 20 C 5.648084 7.875406 2.463316 5.387404 6.879416 21 C 6.533217 8.783932 3.726327 4.831222 7.726621 22 C 7.240598 9.496083 4.871019 3.508738 8.328524 23 C 7.164450 9.380511 5.079469 2.595287 8.158272 24 C 6.364816 8.532809 4.247540 3.509171 7.356446 25 C 5.555594 7.741320 2.868498 4.831922 6.676640 26 C 3.991750 4.275316 4.420383 11.307530 4.588519 27 C 4.331395 4.332025 5.187063 11.480841 4.663771 28 C 5.392802 4.860956 6.538111 12.795217 5.473976 29 C 6.086655 5.317344 7.208610 13.880504 6.151030 30 C 5.850799 5.267336 6.681815 13.746673 6.093918 31 C 4.871833 4.764824 5.351199 12.525495 5.361303 32 H 2.099332 2.151404 6.395913 9.642084 1.080850 33 H 3.231524 2.148822 6.124529 12.221660 3.147903 34 H 3.268785 5.018982 1.925029 8.128764 4.392304 35 H 5.106484 6.100381 3.316503 10.930580 6.141483 36 H 6.957728 8.970570 3.347953 7.718754 8.264904 37 H 6.898681 9.103255 4.065830 5.634895 8.117086 38 H 8.059071 10.298229 5.827805 3.491501 9.117006 39 H 6.625718 8.681319 4.887639 3.492208 7.495504 40 H 5.167642 7.238929 2.525574 5.645396 6.259276 41 H 4.124588 4.412968 4.937206 10.679665 4.471863 42 H 7.022588 6.023954 8.283301 14.882929 6.958509 43 H 6.649920 5.944110 7.440710 14.656580 6.867195 44 H 3.262947 3.968443 4.036679 10.874893 4.124995 45 H 2.523222 4.196269 2.737835 9.113319 3.756670 46 H 5.645679 6.911306 3.002027 9.651243 6.644046 47 H 6.656642 7.875631 3.486531 10.576428 7.732701 48 H 6.074325 6.860935 4.184695 11.331214 6.938539 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346466 1.553548 0.000000 14 C 4.760469 2.549198 1.563820 0.000000 15 C 5.839386 3.921312 2.560319 1.535518 0.000000 16 C 5.443262 2.968092 2.521188 1.506492 2.487517 17 C 7.221022 4.774957 4.810117 3.917143 4.683927 18 C 6.669088 4.355398 4.256066 3.668842 4.359585 19 C 10.331755 8.891822 8.888475 8.909163 9.276970 20 C 7.373618 5.318904 5.260986 4.931324 5.495007 21 C 8.341994 6.338705 6.491634 6.137463 6.787027 22 C 9.213073 7.410266 7.553636 7.333918 7.902472 23 C 9.216921 7.603658 7.587298 7.527946 7.942430 24 C 8.350184 6.780087 6.569418 6.589091 6.879149 25 C 7.385857 5.594961 5.321937 5.229746 5.568057 26 C 3.218347 2.512436 1.526215 2.538111 3.003436 27 C 3.606820 3.567890 2.533199 3.629261 3.682264 28 C 4.238058 4.702645 3.806463 4.778927 4.684800 29 C 4.539323 5.064514 4.351075 5.133812 5.125900 30 C 4.231262 4.383471 3.849079 4.427614 4.658530 31 C 3.574315 3.107884 2.562983 3.125102 3.624820 32 H 3.132002 4.461947 5.200802 6.636765 7.616061 33 H 1.080475 2.854693 3.539697 4.812783 5.838523 34 H 4.377375 2.656003 1.924539 2.487245 3.074885 35 H 4.871916 2.749838 2.166451 1.092095 2.154446 36 H 8.144867 5.732920 5.869129 4.953810 5.683849 37 H 8.579803 6.488017 6.780922 6.303445 7.067012 38 H 10.040550 8.262489 8.509965 8.263260 8.882847 39 H 8.604106 7.243379 6.914137 7.064314 7.216182 40 H 6.853774 5.129701 4.619192 4.608375 4.789399 41 H 3.914866 3.808131 2.725533 3.871169 3.833137 42 H 5.362783 6.109103 5.433931 6.185443 6.093719 43 H 4.885523 5.066539 4.698369 5.102205 5.371527 44 H 2.733062 1.090352 2.190389 2.807507 4.226509 45 H 3.308903 1.090306 2.180504 2.762169 4.198935 46 H 6.024484 4.220779 2.782029 2.169588 1.092042 47 H 6.795264 4.715254 3.510884 2.171453 1.092338 48 H 5.800456 4.242322 2.824929 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734817 6.613605 5.702110 0.000000 20 C 3.596578 2.537500 1.474667 4.227524 0.000000 21 C 4.716913 3.034757 2.503541 3.719555 1.400269 22 C 5.972901 4.411618 3.775452 2.453540 2.420887 23 C 6.316403 5.202674 4.266710 1.435407 2.792117 24 C 5.538521 4.939369 3.764809 2.453730 2.421042 25 C 4.155923 3.756642 2.486862 3.720023 1.399889 26 C 3.866645 6.243110 5.748417 10.258337 6.749358 27 C 4.882137 7.240729 6.554651 10.497533 7.363630 28 C 6.137801 8.534624 7.908690 11.833298 8.745132 29 C 6.585761 8.991467 8.551210 12.879052 9.539001 30 C 5.874263 8.214330 7.955354 12.693656 9.079831 31 C 4.527889 6.848518 6.598280 11.451048 7.747308 32 H 6.813586 8.023834 7.121834 8.900293 7.202454 33 H 5.697547 7.608563 7.193673 11.236424 8.050529 34 H 2.451997 4.194238 3.174507 7.071615 3.771581 35 H 2.120065 4.267414 4.329159 9.789926 5.699101 36 H 3.489657 1.079784 2.208826 6.611447 2.940125 37 H 4.822878 2.753574 2.729252 4.584709 2.161174 38 H 6.859450 5.077065 4.648565 2.675476 3.403656 39 H 6.179955 5.875686 4.633374 2.675763 3.404002 40 H 3.778794 4.023057 2.686562 4.593497 2.150985 41 H 4.904005 7.143181 6.283066 9.739459 6.904965 42 H 7.650933 10.059268 9.629037 13.897658 10.610880 43 H 6.517921 8.773551 8.655010 13.585559 9.854572 44 H 3.355889 5.095268 4.950994 9.787818 6.059357 45 H 2.579874 3.931252 3.509410 8.029948 4.423670 46 H 2.771802 4.805597 4.202190 8.590256 5.102639 47 H 2.697386 4.501021 4.416693 9.468521 5.611697 48 H 3.440369 5.716454 5.412407 10.249455 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789327 2.426805 1.399168 0.000000 25 C 2.414455 2.789205 2.407534 1.386113 0.000000 26 C 8.005667 9.042162 8.997695 7.904418 6.702324 27 C 8.678475 9.580634 9.337010 8.131221 7.056171 28 C 10.061672 10.963912 10.697464 9.471506 8.420894 29 C 10.818114 11.820047 11.680446 10.509925 9.377802 30 C 10.293776 11.396279 11.419283 10.342859 9.121075 31 C 8.937335 10.064296 10.147522 9.121761 7.867550 32 H 7.960964 8.394920 8.119234 7.370230 6.881609 33 H 9.047360 10.006047 10.068938 9.184632 8.136961 34 H 5.091047 5.977831 5.817874 4.708892 3.526341 35 H 6.793404 8.061473 8.385650 7.534655 6.162434 36 H 2.942689 4.262049 5.272451 5.281612 4.281383 37 H 1.084389 2.133380 3.385673 3.873481 3.402042 38 H 2.146805 1.083858 2.157661 3.408604 3.873038 39 H 3.873302 3.408709 2.157100 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142399 1.083568 41 H 8.238482 9.025708 8.650154 7.391627 6.418427 42 H 11.896102 12.886881 12.719259 11.529081 10.418896 43 H 11.021545 12.176223 12.282561 11.252452 9.997920 44 H 6.996613 8.148999 8.469401 7.717631 6.493463 45 H 5.341896 6.429269 6.724767 6.024527 4.851889 46 H 6.461395 7.448554 7.318892 6.159248 4.927762 47 H 6.817044 7.974657 8.117523 7.145058 5.828661 48 H 7.844016 8.946140 8.937898 7.824505 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825259 2.428924 1.384938 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394888 2.378955 2.720462 2.394090 1.384321 32 H 5.558373 5.490983 6.267668 7.034772 7.088525 33 H 3.050972 3.546324 3.921073 3.901351 3.445868 34 H 3.196724 3.609196 4.993515 5.876998 5.634876 35 H 2.758593 4.040294 4.998824 5.055941 4.099689 36 H 7.296770 8.315930 9.604801 10.031295 9.209688 37 H 8.304460 9.117997 10.486845 11.128931 10.480260 38 H 10.013473 10.596765 11.980934 12.806952 12.337468 39 H 8.131409 8.173753 9.460944 10.592142 10.566713 40 H 5.897962 6.137014 7.479976 8.485746 8.320025 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908239 3.404928 2.147748 1.083161 2.162192 43 H 3.410148 3.868848 3.377209 2.162173 1.083382 44 H 2.753124 3.993515 4.929162 4.988492 4.059696 45 H 3.461369 4.469054 5.690003 6.121754 5.431177 46 H 3.332415 3.678411 4.770495 5.475870 5.248016 47 H 4.010068 4.742935 5.666538 5.989645 5.425123 48 H 2.668695 3.205908 3.956530 4.270610 3.875148 31 32 33 34 35 31 C 0.000000 32 H 6.397954 0.000000 33 H 2.983393 4.162816 0.000000 34 H 4.434691 5.028149 4.942271 0.000000 35 H 2.824041 7.125560 4.716779 3.490231 0.000000 36 H 7.846207 8.838128 8.537162 5.234512 5.212475 37 H 9.101622 8.418589 9.218556 5.621507 6.806359 38 H 10.990830 9.141454 10.837543 6.998539 8.928206 39 H 9.422121 7.418127 9.465268 4.995684 8.072106 40 H 7.124540 6.528441 7.565196 2.751950 5.623890 41 H 3.367035 5.153623 4.130059 3.169735 4.522757 42 H 3.386796 7.792911 4.663327 6.930433 6.063198 43 H 2.135624 7.880949 3.960686 6.556435 4.572403 44 H 2.822176 5.161153 2.695156 3.633998 2.562051 45 H 4.114044 4.606095 3.796251 2.540254 3.070554 46 H 4.258797 7.390751 6.181444 2.647038 3.061418 47 H 4.432376 8.587009 6.758006 3.887968 2.512293 48 H 3.076399 7.833015 5.641085 3.742162 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336661 0.000000 38 H 4.726908 2.457288 0.000000 39 H 6.291951 4.957423 4.303632 0.000000 40 H 4.747568 4.298185 4.956598 2.472027 0.000000 41 H 8.218916 8.789502 10.064149 7.331682 5.454582 42 H 11.095217 12.211999 13.878299 11.570515 9.507128 43 H 9.719879 11.124352 13.085659 11.528680 9.238363 44 H 5.985307 6.999962 8.945119 8.242405 6.076102 45 H 4.836720 5.447630 7.241204 6.599080 4.561771 46 H 5.816455 6.898900 8.475468 6.380476 4.040433 47 H 5.392996 7.007446 8.908443 7.556034 5.157838 48 H 6.714281 8.125777 9.936620 8.085475 5.700016 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476361 5.985463 4.539451 0.000000 45 H 4.538414 7.176928 6.087825 1.771892 0.000000 46 H 3.518066 6.435694 6.082407 4.762040 4.411709 47 H 4.911852 6.909037 6.005487 4.906285 4.853274 48 H 3.563992 5.171793 4.573262 4.423878 4.756470 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318846 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4650198231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4225631440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000018 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3653 3593. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3665 3477. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 3 cycles NFock= 3 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 0.000000503 0.000001892 0.000001249 2 9 0.000000309 0.000001768 0.000001436 3 9 -0.000001970 -0.000000497 -0.000000376 4 8 -0.000000220 -0.000000515 -0.000000166 5 7 0.000001884 -0.000000253 -0.000000005 6 7 0.000001402 -0.000002170 0.000000056 7 7 0.000002444 -0.000000985 0.000000282 8 7 0.000000290 0.000000129 0.000000277 9 7 -0.000000409 -0.000002960 -0.000002096 10 6 0.000001391 -0.000000682 -0.000001644 11 6 0.000002357 -0.000001067 -0.000000209 12 6 0.000001013 0.000000253 0.000001025 13 6 -0.000000442 0.000000694 -0.000000021 14 6 -0.000000804 0.000000716 0.000001148 15 6 -0.000001647 0.000001310 0.000000928 16 6 -0.000000670 0.000001517 -0.000000277 17 6 0.000000418 0.000001468 0.000000997 18 6 -0.000000338 0.000000523 0.000000390 19 6 0.000000387 -0.000002448 -0.000001598 20 6 -0.000000021 -0.000000481 -0.000000685 21 6 0.000001104 -0.000000495 0.000000177 22 6 -0.000000577 -0.000000598 -0.000001060 23 6 0.000000856 -0.000002181 -0.000001618 24 6 -0.000000924 -0.000001839 -0.000000509 25 6 -0.000000846 -0.000001109 -0.000000454 26 6 -0.000000690 0.000000471 0.000000372 27 6 -0.000000417 -0.000000294 -0.000000572 28 6 -0.000000957 -0.000000012 -0.000000859 29 6 -0.000000660 0.000000660 0.000000583 30 6 0.000000002 0.000001259 0.000001077 31 6 -0.000000694 0.000001800 -0.000000261 32 1 0.000002230 -0.000002495 -0.000001186 33 1 0.000002048 -0.000000210 0.000000318 34 1 -0.000000411 -0.000000334 -0.000000066 35 1 -0.000000355 0.000002052 0.000000912 36 1 0.000000472 0.000001580 0.000000986 37 1 0.000000865 0.000000258 0.000000335 38 1 0.000000907 -0.000001125 -0.000000453 39 1 -0.000001098 -0.000002063 -0.000001529 40 1 -0.000000959 -0.000000742 -0.000000970 41 1 -0.000001114 -0.000000492 -0.000000614 42 1 -0.000001010 0.000000648 0.000000377 43 1 -0.000000084 0.000001654 0.000001360 44 1 0.000001201 0.000000930 0.000000565 45 1 0.000001248 0.000000236 0.000001049 46 1 -0.000002136 0.000000711 -0.000000090 47 1 -0.000002001 0.000001954 0.000000848 48 1 -0.000001877 0.000001564 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002960 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001155 RMS 0.000000253 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 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= 2.64D-11 DEPred=-1.60D-10 R=-1.65D-01 Trust test=-1.65D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00005 0.00100 0.00247 0.00293 Eigenvalues --- 0.00408 0.00607 0.00693 0.00873 0.00969 Eigenvalues --- 0.01173 0.01292 0.01493 0.01585 0.01691 Eigenvalues --- 0.01805 0.01890 0.01943 0.02038 0.02103 Eigenvalues --- 0.02114 0.02164 0.02176 0.02184 0.02231 Eigenvalues --- 0.02273 0.02434 0.02464 0.02615 0.02665 Eigenvalues --- 0.02969 0.03149 0.03533 0.03852 0.03978 Eigenvalues --- 0.04359 0.04705 0.04745 0.04944 0.05040 Eigenvalues --- 0.05282 0.05328 0.05455 0.06004 0.06386 Eigenvalues --- 0.06673 0.06996 0.07583 0.08181 0.09574 Eigenvalues --- 0.10673 0.11402 0.11855 0.12239 0.12862 Eigenvalues --- 0.13254 0.13514 0.13912 0.14381 0.14754 Eigenvalues --- 0.14886 0.15138 0.15340 0.15473 0.15907 Eigenvalues --- 0.16254 0.16539 0.17254 0.17896 0.18791 Eigenvalues --- 0.19000 0.19630 0.19979 0.20265 0.21006 Eigenvalues --- 0.21173 0.21714 0.22471 0.22500 0.22873 Eigenvalues --- 0.23189 0.23663 0.24415 0.25093 0.25371 Eigenvalues --- 0.25632 0.26035 0.27594 0.27821 0.29726 Eigenvalues --- 0.30117 0.30366 0.31893 0.32020 0.32553 Eigenvalues --- 0.33184 0.33478 0.33989 0.34324 0.34451 Eigenvalues --- 0.34614 0.34670 0.35200 0.35314 0.35376 Eigenvalues --- 0.35560 0.35655 0.35834 0.35886 0.36105 Eigenvalues --- 0.36598 0.36636 0.37460 0.37567 0.37998 Eigenvalues --- 0.38686 0.39159 0.41156 0.41928 0.42566 Eigenvalues --- 0.43859 0.44512 0.46061 0.46336 0.46934 Eigenvalues --- 0.47489 0.48415 0.49253 0.49656 0.50034 Eigenvalues --- 0.50936 0.51494 0.52593 0.54324 0.57519 Eigenvalues --- 0.60310 0.63797 1.19483 Eigenvalue 1 is 2.02D-11 Eigenvector: D76 D75 D53 D74 D51 1 0.26366 0.23666 -0.20731 0.19736 -0.19394 D49 D52 D50 D63 D73 1 -0.18700 -0.18465 -0.17127 -0.17091 0.17036 Eigenvalue 2 is 5.43D-05 Eigenvector: D73 D74 D75 D76 D32 1 -0.26433 -0.24394 -0.23193 -0.21153 -0.20675 D35 D31 D59 D30 D57 1 -0.17303 -0.16758 0.16630 -0.16033 0.15472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-3.63256378D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12800 0.27473 0.04750 0.04975 0.50003 Iteration 1 RMS(Cart)= 0.00013518 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 3.27524 0.00000 0.00000 0.00002 0.00002 3.27525 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00001 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00002 0.00002 2.65428 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 0.00002 0.00002 2.55564 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54002 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46230 R14 2.60717 0.00000 0.00000 -0.00002 -0.00002 2.60715 R15 2.19186 0.00000 0.00000 -0.00001 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00002 0.00002 2.04182 R18 2.93578 0.00000 0.00000 -0.00002 -0.00002 2.93576 R19 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00002 0.00002 2.95521 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06365 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00001 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64404 R40 2.61937 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00002 0.00002 2.63597 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 -0.00001 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 -0.00001 -0.00001 1.56335 A2 1.86042 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-0.00002 -0.00002 0.00068 D123 -0.00874 0.00000 0.00000 -0.00003 -0.00003 -0.00877 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00002 -3.13980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000631 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-1.026901D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992808 7.928493 6.678111 2 9 0 -2.006166 10.812716 2.835612 3 9 0 2.413000 9.468160 0.000804 4 8 0 1.072941 8.393358 4.472325 5 7 0 1.117055 11.170610 5.083887 6 7 0 2.152885 10.907552 5.912626 7 7 0 2.697809 12.553166 4.460700 8 7 0 -0.511536 7.358194 6.486487 9 7 0 3.789992 4.280367 11.977567 10 6 0 3.071589 11.761175 5.500458 11 6 0 1.462066 12.147032 4.227018 12 6 0 -0.104751 10.396429 5.145679 13 6 0 -0.064396 9.169161 4.194017 14 6 0 -1.365335 8.319933 4.372722 15 6 0 -1.374396 7.104791 3.434021 16 6 0 -1.499575 7.859742 5.800913 17 6 0 -2.209144 7.236042 8.041131 18 6 0 -0.890955 7.007071 7.765616 19 6 0 2.997910 4.742925 11.267665 20 6 0 0.109652 6.428519 8.681427 21 6 0 -0.108241 6.397852 10.064300 22 6 0 0.833012 5.842707 10.916211 23 6 0 2.017507 5.315115 10.389148 24 6 0 2.251100 5.347930 9.010012 25 6 0 1.300379 5.901913 8.167080 26 6 0 0.062961 9.652244 2.751882 27 6 0 1.188504 9.324876 1.997865 28 6 0 1.314043 9.798806 0.702223 29 6 0 0.354014 10.599437 0.106087 30 6 0 -0.774547 10.932163 0.846932 31 6 0 -0.898495 10.457695 2.141481 32 1 0 4.043254 11.818791 5.970331 33 1 0 0.791261 12.526666 3.469824 34 1 0 0.903434 7.945435 5.320829 35 1 0 -2.219759 8.957761 4.136480 36 1 0 -2.757587 7.022583 8.946438 37 1 0 -1.011278 6.825017 10.486148 38 1 0 0.658521 5.824446 11.985775 39 1 0 3.169616 4.939237 8.604655 40 1 0 1.475012 5.923565 7.097897 41 1 0 1.961549 8.704609 2.430998 42 1 0 0.486636 10.952696 -0.909224 43 1 0 -1.557662 11.555506 0.432332 44 1 0 -0.946389 11.045160 4.901401 45 1 0 -0.209582 10.061875 6.178082 46 1 0 -0.495541 6.482391 3.615078 47 1 0 -2.271279 6.503868 3.600453 48 1 0 -1.365641 7.427227 2.390453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904794 0.000000 3 F 8.728102 5.419686 0.000000 4 O 4.648861 4.244175 4.790142 0.000000 5 N 5.472097 3.864885 5.515029 2.844132 0.000000 6 N 5.994908 5.174429 6.090086 3.092235 1.352388 7 N 7.660786 5.272329 5.430382 4.465908 2.190572 8 N 2.553169 5.243714 7.420846 2.763871 4.376541 9 N 9.348766 12.642878 13.124487 8.979294 10.106575 10 C 7.270023 5.812449 5.994819 4.048931 2.083867 11 C 6.606802 3.968001 5.093281 3.781754 1.344119 12 C 4.096332 3.020775 5.802628 2.419227 1.447751 13 C 4.035540 2.883922 4.879541 1.404586 2.488674 14 C 2.848985 2.997889 5.891342 2.441415 3.846346 15 C 3.717777 3.808666 5.631773 2.954309 5.045818 16 C 1.733190 4.215412 7.178894 2.944102 4.280505 17 C 1.717976 6.319116 9.539048 4.984761 5.940515 18 C 2.539582 6.327051 8.790073 4.077309 5.344046 19 C 8.191493 11.531810 12.231603 7.950334 9.115474 20 C 3.986032 7.607327 9.481458 4.743950 6.036935 21 C 4.704239 8.680269 10.819307 6.053711 7.006075 22 C 6.078560 9.902424 11.609753 6.934483 7.904634 23 C 6.760533 10.171994 11.194726 6.736214 7.952574 24 C 6.292507 9.279624 9.907994 5.590465 7.113657 25 C 4.975491 7.967043 8.980207 4.462089 6.107279 26 C 5.265389 2.373814 3.622844 2.358978 2.975702 27 C 6.429461 3.622348 2.346950 2.646514 3.596579 28 C 7.599887 4.074697 1.344999 4.030767 4.595611 29 C 7.843894 3.614726 2.351658 4.944459 5.068232 30 C 6.924260 2.342222 3.608281 4.796063 4.646160 31 C 5.600360 1.354545 4.065425 3.685225 3.637093 32 H 8.071032 6.887244 6.619550 4.774974 3.125470 33 H 6.764281 3.341474 4.900877 4.262463 2.133127 34 H 4.125919 4.781567 5.735865 0.974334 3.240916 35 H 2.849015 2.275684 6.231114 3.357561 4.114439 36 H 2.453836 7.229934 10.617919 6.047286 6.865732 37 H 4.432298 8.684598 11.342589 6.555130 7.252475 38 H 6.777206 10.756806 12.648889 7.951288 8.742298 39 H 7.114963 9.724625 9.752428 5.779545 7.445725 40 H 4.915015 7.361349 7.988285 3.627005 5.631683 41 H 6.571604 4.511163 2.587018 2.248003 3.719161 42 H 8.878062 4.500828 2.596705 5.987907 6.030116 43 H 7.363737 2.555122 4.506594 5.765484 5.379519 44 H 4.130151 2.333375 6.147217 3.360634 2.075292 45 H 3.542273 3.868279 6.737151 2.708952 2.046099 46 H 4.208292 4.652018 5.517010 2.616639 5.170809 47 H 3.467296 4.384226 6.609612 3.938799 5.954818 48 H 4.613345 3.474187 4.914668 3.348774 5.237489 6 7 8 9 10 6 N 0.000000 7 N 2.261211 0.000000 8 N 4.475086 6.433618 0.000000 9 N 9.131440 11.230999 7.624180 0.000000 10 C 1.320065 1.359432 5.761708 9.921267 0.000000 11 C 2.203365 1.321595 5.650953 11.286039 2.088325 12 C 2.438519 3.602090 3.345761 9.962426 3.475275 13 C 3.300297 4.376344 2.955496 9.966958 4.273140 14 C 4.630869 5.868317 2.474251 10.036392 5.727149 15 C 5.748582 6.879078 3.182183 10.374992 6.761573 16 C 4.758370 6.437579 1.302991 8.884959 6.017225 17 C 6.085871 8.072762 2.305149 7.760230 7.403918 18 C 5.283208 7.386532 1.379644 6.861975 6.590463 19 C 8.209332 10.364588 6.481937 1.159877 9.084159 20 C 5.648256 7.875557 2.463317 5.387393 6.879598 21 C 6.533489 8.784198 3.726345 4.831206 7.726914 22 C 7.240896 9.496386 4.871033 3.508720 8.328858 23 C 7.164700 9.380762 5.079468 2.595280 8.158559 24 C 6.364970 8.532948 4.247528 3.509168 7.356622 25 C 5.555695 7.741397 2.868481 4.831914 6.676752 26 C 3.991727 4.275258 4.420406 11.307568 4.588475 27 C 4.331311 4.331907 5.187071 11.480822 4.663660 28 C 5.392706 4.860808 6.538122 12.795190 5.473840 29 C 6.086606 5.317245 7.208630 13.880513 6.150942 30 C 5.850788 5.267279 6.681842 13.746725 6.093876 31 C 4.871840 4.764785 5.351236 12.525569 5.361283 32 H 2.099329 2.151398 6.396050 9.642555 1.080848 33 H 3.231537 2.148828 6.124594 12.221928 3.147911 34 H 3.268867 5.019042 1.925033 8.128782 4.392384 35 H 5.106505 6.100371 3.316500 10.930588 6.141492 36 H 6.957711 8.970537 3.347946 7.718697 8.264886 37 H 6.898994 9.103572 4.065871 5.634870 8.117423 38 H 8.059418 10.298598 5.827829 3.491469 9.117400 39 H 6.625824 8.681410 4.887624 3.492207 7.495631 40 H 5.167640 7.238898 2.525540 5.645389 6.259278 41 H 4.124476 4.412840 4.937203 10.679611 4.471730 42 H 7.022540 6.023859 8.283317 14.882927 6.958423 43 H 6.649935 5.944082 7.440740 14.656654 6.867180 44 H 3.262976 3.968435 4.036746 10.875103 4.125008 45 H 2.523269 4.196290 2.737916 9.113531 3.756711 46 H 5.645789 6.911357 3.002045 9.651214 6.644143 47 H 6.656711 7.875650 3.486511 10.576342 7.732757 48 H 6.074405 6.860962 4.184705 11.331198 6.938606 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346474 1.553537 0.000000 14 C 4.760474 2.549191 1.563831 0.000000 15 C 5.839397 3.921308 2.560336 1.535517 0.000000 16 C 5.443282 2.968105 2.521197 1.506495 2.487529 17 C 7.221016 4.774952 4.810113 3.917150 4.683962 18 C 6.669151 4.355449 4.256073 3.668839 4.359585 19 C 10.332005 8.891981 8.888519 8.909160 9.276931 20 C 7.373749 5.319003 5.261013 4.931326 5.494999 21 C 8.342230 6.338885 6.491710 6.137487 6.787011 22 C 9.213334 7.410453 7.553710 7.333937 7.902447 23 C 9.217129 7.603795 7.587334 7.527944 7.942402 24 C 8.350293 6.780151 6.569409 6.589072 6.879132 25 C 7.385915 5.594991 5.321912 5.229724 5.568051 26 C 3.218305 2.512410 1.526218 2.538150 3.003469 27 C 3.606733 3.567839 2.533198 3.629318 3.682361 28 C 4.237954 4.702599 3.806465 4.778985 4.684885 29 C 4.539262 5.064501 4.351084 5.133856 5.125924 30 C 4.231231 4.383477 3.849087 4.427637 4.658501 31 C 3.574293 3.107892 2.562996 3.125125 3.624791 32 H 3.131999 4.461962 5.200829 6.636807 7.616141 33 H 1.080483 2.854687 3.539696 4.812768 5.838501 34 H 4.377432 2.656029 1.924553 2.487262 3.074937 35 H 4.871907 2.749820 2.166469 1.092096 2.154434 36 H 8.144838 5.732901 5.869122 4.953823 5.683900 37 H 8.580092 6.488249 6.781040 6.303500 7.067009 38 H 10.040871 8.262719 8.510066 8.263295 8.882823 39 H 8.604170 7.243406 6.914103 7.064287 7.216171 40 H 6.853732 5.129650 4.619111 4.608333 4.789406 41 H 3.914773 3.808063 2.725526 3.871230 3.833276 42 H 5.362731 6.109094 5.433940 6.185482 6.093734 43 H 4.885519 5.066562 4.698379 5.102215 5.371461 44 H 2.733051 1.090357 2.190361 2.807469 4.226453 45 H 3.308918 1.090308 2.180489 2.762147 4.198930 46 H 6.024520 4.220799 2.782047 2.169591 1.092039 47 H 6.795273 4.715252 3.510902 2.171457 1.092339 48 H 5.800470 4.242320 2.824963 2.174009 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226550 1.366001 0.000000 19 C 7.734811 6.613589 5.702102 0.000000 20 C 3.596578 2.537496 1.474668 4.227516 0.000000 21 C 4.716927 3.034727 2.503545 3.719549 1.400270 22 C 5.972911 4.411596 3.775454 2.453532 2.420885 23 C 6.316399 5.202665 4.266707 1.435403 2.792113 24 C 5.538509 4.939380 3.764808 2.453722 2.421041 25 C 4.155910 3.756663 2.486864 3.720012 1.399892 26 C 3.866675 6.243129 5.748428 10.258358 6.749377 27 C 4.882168 7.240740 6.554642 10.497496 7.363614 28 C 6.137839 8.534647 7.908687 11.833255 8.745119 29 C 6.585801 8.991504 8.551224 12.879043 9.539011 30 C 5.874297 8.214371 7.955381 12.693691 9.079864 31 C 4.527925 6.848557 6.598315 11.451105 7.747356 32 H 6.813643 8.023858 7.121946 8.900695 7.202660 33 H 5.697551 7.608548 7.193721 11.236648 8.050640 34 H 2.451995 4.194214 3.174483 7.071616 3.771571 35 H 2.120058 4.267403 4.329150 9.789929 5.699102 36 H 3.489665 1.079785 2.208823 6.611405 2.940103 37 H 4.822916 2.753531 2.729270 4.584698 2.161182 38 H 6.859470 5.077039 4.648572 2.675464 3.403657 39 H 6.179941 5.875707 4.633374 2.675751 3.404003 40 H 3.778772 4.023095 2.686565 4.593484 2.150989 41 H 4.904030 7.143176 6.283038 9.739388 6.904924 42 H 7.650970 10.059305 9.629048 13.897639 10.610885 43 H 6.517953 8.773598 8.655046 13.585615 9.854618 44 H 3.355894 5.095276 4.951057 9.788002 6.059472 45 H 2.579870 3.931226 3.509467 8.030136 4.423790 46 H 2.771833 4.805660 4.202215 8.590229 5.102652 47 H 2.697396 4.501062 4.416683 9.468443 5.611667 48 H 3.440385 5.716486 5.412415 10.249437 6.538369 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407623 1.399706 0.000000 24 C 2.789328 2.426803 1.399164 0.000000 25 C 2.414458 2.789203 2.407528 1.386110 0.000000 26 C 8.005738 9.042224 8.997710 7.904383 6.702280 27 C 8.678502 9.580646 9.336973 8.131139 7.056091 28 C 10.061703 10.963926 10.697424 9.471417 8.420811 29 C 10.818180 11.820097 11.680438 10.509860 9.377737 30 C 10.293873 11.396367 11.419312 10.342827 9.121037 31 C 8.937443 10.064399 10.147572 9.121753 7.867531 32 H 7.961286 8.395295 8.119570 7.370449 6.881753 33 H 9.047573 10.006285 10.069121 9.184719 8.137000 34 H 5.091072 5.977853 5.817869 4.708854 3.526286 35 H 6.793430 8.061496 8.385651 7.534638 6.162411 36 H 2.942608 4.261985 5.272418 5.281615 4.281401 37 H 1.084389 2.133376 3.385668 3.873483 3.402051 38 H 2.146808 1.083859 2.157656 3.408598 3.873037 39 H 3.873302 3.408704 2.157094 1.083981 2.147618 40 H 3.395760 3.872754 3.390700 2.142394 1.083568 41 H 8.238474 9.025681 8.650084 7.391519 6.418325 42 H 11.896164 12.886926 12.719241 11.529006 10.418824 43 H 11.021662 12.176334 12.282610 11.252434 9.997892 44 H 6.996820 8.149216 8.469561 7.717710 6.493506 45 H 5.342099 6.429482 6.724934 6.024621 4.851946 46 H 6.461394 7.448543 7.318878 6.159250 4.927780 47 H 6.816986 7.974589 8.117463 7.145029 5.828652 48 H 7.844017 8.946135 8.937888 7.824504 6.542452 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405783 1.385301 0.000000 29 C 2.825264 2.428930 1.384935 0.000000 30 C 2.443040 2.785962 2.380682 1.390398 0.000000 31 C 1.394898 2.378964 2.720464 2.394097 1.384319 32 H 5.558333 5.490874 6.267527 7.034676 7.088478 33 H 3.050929 3.546256 3.920987 3.901298 3.445832 34 H 3.196730 3.609185 4.993507 5.877000 5.634884 35 H 2.758664 4.040384 4.998924 5.056034 4.099760 36 H 7.296790 8.315941 9.604826 10.031339 9.209738 37 H 8.304581 9.118075 10.486931 11.129058 10.480419 38 H 10.013567 10.596804 11.980977 12.807040 12.337597 39 H 8.131340 8.173635 9.460814 10.592032 10.566639 40 H 5.897862 6.136883 7.479843 8.485624 8.319924 41 H 2.146069 1.081635 2.145972 3.402904 3.867490 42 H 3.908244 3.404934 2.147749 1.083160 2.162195 43 H 3.410152 3.868854 3.377207 2.162177 1.083384 44 H 2.753078 3.993454 4.929103 4.988462 4.059682 45 H 3.461347 4.469008 5.689963 6.121743 5.431183 46 H 3.332416 3.678465 4.770527 5.475840 5.247947 47 H 4.010115 4.743044 5.666647 5.989695 5.425116 48 H 2.668752 3.206065 3.956667 4.270651 3.875103 31 32 33 34 35 31 C 0.000000 32 H 6.397934 0.000000 33 H 2.983356 4.162821 0.000000 34 H 4.434711 5.028241 4.942316 0.000000 35 H 2.824104 7.125576 4.716753 3.490246 0.000000 36 H 7.846252 8.838115 8.537129 5.234480 5.212473 37 H 9.101788 8.418948 9.218826 5.621563 6.806416 38 H 10.990970 9.141891 10.837841 6.998577 8.928247 39 H 9.422077 7.418300 9.465313 4.995630 8.072080 40 H 7.124460 6.528473 7.565142 2.751841 5.623847 41 H 3.367043 5.153494 4.129995 3.169712 4.522840 42 H 3.386800 7.792812 4.663287 6.930433 6.063288 43 H 2.135622 7.880927 3.960676 6.556448 4.572457 44 H 2.822157 5.161168 2.695126 3.634015 2.561994 45 H 4.114052 4.606140 3.796254 2.540277 3.070508 46 H 4.258744 7.390875 6.181441 2.647114 3.061411 47 H 4.432368 8.587086 6.757981 3.888009 2.512283 48 H 3.076353 7.833103 5.641059 3.742238 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.336522 0.000000 38 H 4.726828 2.457286 0.000000 39 H 6.291970 4.957424 4.303623 0.000000 40 H 4.747614 4.298196 4.956595 2.472025 0.000000 41 H 8.218906 8.789539 10.064144 7.331541 5.454435 42 H 11.095263 12.212124 13.878382 11.570391 9.506999 43 H 9.719939 11.124535 13.085816 11.528618 9.238270 44 H 5.985306 7.000230 8.945387 8.242444 6.076060 45 H 4.836675 5.447880 7.241457 6.599140 4.561745 46 H 5.816534 6.898911 8.475454 6.380484 4.040469 47 H 5.393062 7.007391 8.908366 7.556021 5.157864 48 H 6.714328 8.125793 9.936617 8.085479 5.700030 41 42 43 44 45 41 H 0.000000 42 H 4.287930 0.000000 43 H 4.950467 2.518394 0.000000 44 H 4.476290 5.985439 4.539459 0.000000 45 H 4.538349 7.176921 6.087849 1.771906 0.000000 46 H 3.518179 6.435651 6.082308 4.762011 4.411742 47 H 4.911997 6.909077 6.005438 4.906234 4.853265 48 H 3.564203 5.171820 4.573160 4.423808 4.756467 46 47 48 46 H 0.000000 47 H 1.775928 0.000000 48 H 1.774682 1.771122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729683 0.0655489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4593499019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4168931607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000148 0.000039 -0.000023 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3644 3538. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 0.000004792 -0.000001961 0.000002886 2 9 -0.000000506 0.000000429 0.000002277 3 9 -0.000003389 -0.000001656 -0.000000182 4 8 -0.000004278 0.000004160 -0.000006286 5 7 0.000012857 0.000000745 -0.000001610 6 7 -0.000007596 -0.000003381 -0.000002570 7 7 0.000004358 0.000005387 -0.000004288 8 7 0.000005456 -0.000002174 -0.000004906 9 7 0.000005227 -0.000005034 0.000001720 10 6 -0.000000590 -0.000003767 0.000001169 11 6 -0.000006705 -0.000004627 -0.000000531 12 6 -0.000003286 0.000003650 0.000005885 13 6 0.000005914 -0.000003223 -0.000000999 14 6 -0.000000152 0.000003536 -0.000000126 15 6 -0.000002360 0.000000860 -0.000002025 16 6 -0.000003886 0.000006025 -0.000001696 17 6 0.000002686 0.000002267 -0.000001709 18 6 -0.000007332 0.000000517 0.000009565 19 6 -0.000003387 -0.000001617 -0.000002468 20 6 0.000002342 0.000000466 -0.000003108 21 6 0.000001974 -0.000000046 0.000001085 22 6 -0.000002476 -0.000000669 -0.000000428 23 6 0.000001630 -0.000001853 -0.000000842 24 6 0.000000645 -0.000002693 -0.000002130 25 6 -0.000004755 -0.000000808 -0.000000572 26 6 -0.000008257 -0.000001575 -0.000002024 27 6 -0.000002403 0.000001885 -0.000002784 28 6 0.000002932 -0.000001551 0.000000080 29 6 -0.000004153 0.000001398 0.000003895 30 6 -0.000000167 0.000001262 -0.000000707 31 6 0.000006380 -0.000001626 0.000001621 32 1 0.000003780 -0.000003161 -0.000001171 33 1 0.000006177 -0.000001697 0.000004246 34 1 -0.000002861 -0.000002089 0.000003384 35 1 0.000001585 0.000003509 0.000000321 36 1 -0.000001115 0.000001970 -0.000001182 37 1 0.000001607 0.000000173 -0.000000727 38 1 0.000000327 -0.000000947 -0.000000823 39 1 -0.000001082 -0.000002234 -0.000002002 40 1 -0.000001107 -0.000000054 -0.000001275 41 1 -0.000000745 -0.000000190 -0.000001174 42 1 -0.000000339 0.000001346 0.000000186 43 1 0.000000850 0.000001526 0.000001577 44 1 0.000003202 0.000000094 0.000003962 45 1 0.000001256 0.000002594 0.000000625 46 1 -0.000000027 -0.000000126 0.000000841 47 1 -0.000001657 0.000002704 0.000001746 48 1 -0.000001364 0.000002259 0.000003272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012857 RMS 0.000003205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009136 RMS 0.000001934 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 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= 2.10D-09 DEPred=-1.03D-10 R=-2.04D+01 Trust test=-2.04D+01 RLast= 4.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00090 0.00213 0.00245 0.00400 Eigenvalues --- 0.00510 0.00637 0.00725 0.00795 0.00960 Eigenvalues --- 0.01218 0.01330 0.01375 0.01596 0.01791 Eigenvalues --- 0.01882 0.01926 0.01961 0.02019 0.02061 Eigenvalues --- 0.02119 0.02169 0.02170 0.02192 0.02268 Eigenvalues --- 0.02277 0.02350 0.02463 0.02505 0.02678 Eigenvalues --- 0.02944 0.03104 0.03634 0.03927 0.04224 Eigenvalues --- 0.04411 0.04552 0.04789 0.05094 0.05101 Eigenvalues --- 0.05301 0.05438 0.05635 0.06209 0.06533 Eigenvalues --- 0.06989 0.07360 0.07993 0.08371 0.09860 Eigenvalues --- 0.10328 0.11348 0.11677 0.12315 0.12979 Eigenvalues --- 0.13336 0.13476 0.14036 0.14513 0.14730 Eigenvalues --- 0.14838 0.15382 0.15542 0.15727 0.16041 Eigenvalues --- 0.16066 0.16660 0.18113 0.18296 0.18507 Eigenvalues --- 0.18891 0.19299 0.20249 0.20717 0.21178 Eigenvalues --- 0.21470 0.21806 0.22235 0.22435 0.22665 Eigenvalues --- 0.23704 0.23893 0.24393 0.24715 0.25588 Eigenvalues --- 0.25766 0.26789 0.27676 0.27952 0.29122 Eigenvalues --- 0.29584 0.30020 0.32005 0.32386 0.32730 Eigenvalues --- 0.32887 0.33899 0.34065 0.34465 0.34509 Eigenvalues --- 0.34685 0.35018 0.35129 0.35372 0.35500 Eigenvalues --- 0.35590 0.35607 0.35749 0.36051 0.36146 Eigenvalues --- 0.36559 0.36744 0.37026 0.37855 0.38871 Eigenvalues --- 0.39094 0.40905 0.41240 0.41469 0.42265 Eigenvalues --- 0.43250 0.44521 0.45091 0.45904 0.46236 Eigenvalues --- 0.47015 0.48191 0.48472 0.49185 0.49780 Eigenvalues --- 0.49882 0.51829 0.52315 0.53404 0.56880 Eigenvalues --- 0.58421 0.61167 1.23243 Eigenvalue 1 is 2.36D-10 Eigenvector: D32 D30 D31 D38 D106 1 -0.25253 -0.23505 -0.23317 -0.21659 0.20095 D35 A85 D36 D37 D33 1 -0.19950 -0.19937 -0.19910 -0.19722 -0.18202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-1.72396045D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01011 0.13131 0.42989 0.02022 0.40846 Iteration 1 RMS(Cart)= 0.00036628 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 3.27525 0.00000 -0.00002 -0.00003 -0.00005 3.27521 R2 3.24650 0.00000 -0.00001 -0.00004 -0.00005 3.24645 R3 2.55972 0.00000 0.00000 0.00003 0.00004 2.55976 R4 2.54168 0.00000 -0.00001 -0.00004 -0.00005 2.54163 R5 2.65428 -0.00001 -0.00002 0.00007 0.00006 2.65434 R6 1.84122 0.00000 0.00001 -0.00002 -0.00001 1.84122 R7 2.55564 -0.00001 -0.00002 0.00002 0.00000 2.55564 R8 2.54002 0.00000 -0.00001 -0.00002 -0.00003 2.53999 R9 2.73585 0.00000 0.00000 0.00004 0.00004 2.73589 R10 2.49456 0.00000 0.00000 0.00002 0.00002 2.49459 R11 2.56895 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49745 0.00000 0.00001 -0.00004 -0.00003 2.49743 R13 2.46230 0.00000 0.00001 0.00004 0.00005 2.46235 R14 2.60715 0.00001 0.00002 0.00001 0.00003 2.60718 R15 2.19185 0.00001 0.00001 0.00000 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00002 0.00002 2.04253 R17 2.04182 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93576 0.00001 0.00002 -0.00001 0.00001 2.93577 R19 2.06048 0.00000 -0.00001 0.00001 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00003 0.00003 2.06041 R21 2.95521 -0.00001 -0.00002 0.00001 -0.00001 2.95520 R22 2.88413 0.00000 0.00000 -0.00005 -0.00005 2.88408 R23 2.90171 0.00000 0.00000 -0.00003 -0.00003 2.90167 R24 2.84686 0.00000 -0.00001 -0.00004 -0.00005 2.84681 R25 2.06376 0.00000 0.00000 0.00002 0.00001 2.06378 R26 2.06365 0.00000 0.00001 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00001 0.00000 2.06423 R28 2.06411 0.00000 -0.00001 0.00001 0.00000 2.06411 R29 2.58137 0.00000 -0.00001 -0.00001 -0.00002 2.58135 R30 2.04050 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78672 0.00000 -0.00001 -0.00001 -0.00001 2.78671 R32 2.71252 0.00000 0.00001 0.00002 0.00003 2.71255 R33 2.64613 0.00000 0.00000 -0.00001 -0.00002 2.64611 R34 2.64541 0.00000 -0.00001 -0.00002 -0.00002 2.64539 R35 2.61841 0.00000 0.00000 -0.00001 -0.00002 2.61839 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04921 R37 2.64506 0.00000 0.00001 0.00001 0.00002 2.64508 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04820 R39 2.64404 0.00000 0.00001 0.00001 0.00001 2.64405 R40 2.61937 0.00000 0.00001 -0.00002 -0.00002 2.61935 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 2.63382 0.00000 0.00000 0.00002 0.00003 2.63385 R44 2.63597 -0.00001 -0.00002 -0.00003 -0.00004 2.63593 R45 2.61784 0.00000 -0.00001 0.00002 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 -0.00001 -0.00003 -0.00004 2.62743 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61598 0.00000 0.00000 -0.00001 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56335 0.00000 0.00001 0.00002 0.00003 1.56338 A2 1.86043 0.00000 -0.00002 0.00003 0.00002 1.86045 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11323 -0.00001 -0.00002 0.00001 -0.00001 2.11322 A5 2.25531 0.00000 0.00001 -0.00001 0.00000 2.25530 A6 1.78844 0.00000 0.00000 -0.00004 -0.00004 1.78840 A7 1.78575 0.00000 -0.00001 -0.00003 -0.00004 1.78571 A8 1.95762 0.00000 -0.00001 -0.00002 -0.00003 1.95759 A9 2.00886 0.00000 0.00000 0.00003 0.00003 2.00889 A10 2.12279 0.00000 0.00000 0.00003 0.00002 2.12281 A11 2.15151 0.00000 0.00000 -0.00005 -0.00005 2.15146 A12 1.92893 0.00000 0.00000 0.00003 0.00003 1.92896 A13 2.14437 0.00000 0.00001 0.00001 0.00002 2.14439 A14 2.20986 0.00000 -0.00001 -0.00004 -0.00005 2.20981 A15 1.95452 -0.00001 -0.00003 0.00007 0.00004 1.95456 A16 1.90044 0.00000 0.00001 -0.00009 -0.00008 1.90036 A17 1.86047 0.00000 -0.00001 0.00005 0.00003 1.86051 A18 1.93139 0.00000 0.00003 -0.00002 0.00001 1.93140 A19 1.91786 0.00000 0.00001 -0.00007 -0.00005 1.91781 A20 1.89704 0.00000 -0.00001 0.00007 0.00006 1.89709 A21 1.91345 0.00000 -0.00001 -0.00002 -0.00002 1.91343 A22 1.92946 0.00000 0.00000 0.00003 0.00003 1.92949 A23 1.86971 0.00000 0.00001 -0.00005 -0.00005 1.86967 A24 1.91493 0.00000 0.00001 -0.00004 -0.00004 1.91490 A25 1.90811 0.00000 0.00002 0.00009 0.00011 1.90822 A26 1.92760 0.00000 -0.00003 0.00000 -0.00003 1.92757 A27 1.94421 0.00000 -0.00001 -0.00001 -0.00002 1.94418 A28 1.92660 0.00000 0.00000 -0.00003 -0.00003 1.92657 A29 1.88491 0.00000 -0.00001 0.00002 0.00000 1.88491 A30 1.91483 0.00000 -0.00001 0.00003 0.00002 1.91485 A31 1.90215 0.00000 0.00002 -0.00002 0.00000 1.90215 A32 1.88996 0.00000 0.00002 0.00002 0.00004 1.88999 A33 1.92295 0.00000 -0.00001 0.00005 0.00005 1.92300 A34 1.92522 0.00000 -0.00001 -0.00003 -0.00003 1.92518 A35 1.92880 0.00000 -0.00001 0.00000 -0.00001 1.92880 A36 1.89862 0.00000 0.00001 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00000 -0.00003 -0.00002 1.89671 A38 1.89077 0.00000 0.00001 0.00000 0.00001 1.89079 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14655 0.00000 0.00000 -0.00001 -0.00001 2.14654 A41 2.15175 0.00000 0.00000 0.00002 0.00001 2.15176 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10968 0.00000 -0.00002 0.00002 0.00000 2.10968 A44 2.24735 0.00000 0.00002 -0.00003 -0.00001 2.24734 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08177 0.00000 -0.00001 -0.00002 -0.00004 2.08173 A47 2.20842 0.00000 0.00001 0.00002 0.00003 2.20845 A48 2.11335 0.00000 0.00000 -0.00003 -0.00003 2.11332 A49 2.09042 0.00000 0.00000 0.00003 0.00003 2.09045 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10628 0.00000 0.00000 0.00001 0.00002 2.10630 A52 2.10034 0.00000 -0.00001 -0.00001 -0.00002 2.10032 A53 2.07641 0.00000 0.00001 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09915 0.00000 0.00000 0.00002 0.00001 2.09916 A56 2.09610 0.00000 0.00000 -0.00002 -0.00002 2.09608 A57 2.09185 0.00000 0.00000 0.00003 0.00003 2.09187 A58 2.09277 0.00000 0.00000 0.00001 0.00001 2.09278 A59 2.09856 0.00000 -0.00001 -0.00003 -0.00004 2.09853 A60 2.08781 0.00000 0.00000 0.00003 0.00003 2.08784 A61 2.09581 0.00000 0.00000 -0.00002 -0.00001 2.09580 A62 2.09956 0.00000 0.00000 -0.00001 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 -0.00001 -0.00001 2.10634 A64 2.08531 0.00000 0.00000 -0.00001 -0.00001 2.08529 A65 2.09151 0.00000 0.00000 0.00002 0.00002 2.09153 A66 2.09929 0.00000 0.00000 -0.00003 -0.00002 2.09927 A67 2.13974 0.00000 0.00000 0.00003 0.00003 2.13977 A68 2.04375 0.00000 0.00000 -0.00001 -0.00001 2.04373 A69 2.09302 0.00000 0.00000 0.00000 0.00001 2.09303 A70 2.08888 0.00000 0.00000 0.00004 0.00005 2.08893 A71 2.10127 0.00000 -0.00001 -0.00005 -0.00005 2.10122 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00001 0.00002 2.07606 A74 2.13831 0.00000 -0.00001 -0.00001 -0.00002 2.13830 A75 2.06195 0.00000 0.00001 0.00000 0.00000 2.06195 A76 2.10267 0.00000 -0.00001 -0.00001 -0.00002 2.10265 A77 2.11857 0.00000 0.00000 0.00001 0.00001 2.11858 A78 2.08166 0.00000 0.00000 0.00002 0.00002 2.08168 A79 2.11823 0.00000 0.00000 0.00002 0.00002 2.11825 A80 2.08329 0.00000 0.00000 -0.00004 -0.00004 2.08326 A81 2.08374 0.00000 -0.00001 -0.00001 -0.00002 2.08372 A82 2.05172 0.00000 0.00000 0.00001 0.00001 2.05173 A83 2.14768 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14155 0.00000 0.00002 -0.00007 -0.00005 3.14150 A85 3.14185 0.00000 -0.00003 0.00031 0.00028 3.14212 D1 0.00025 0.00000 0.00003 0.00005 0.00008 0.00033 D2 3.12759 0.00000 -0.00001 -0.00005 -0.00006 3.12753 D3 0.00806 0.00000 -0.00001 -0.00004 -0.00005 0.00801 D4 -3.11317 0.00000 0.00001 0.00006 0.00007 -3.11310 D5 1.26612 0.00000 -0.00003 -0.00023 -0.00026 1.26586 D6 -0.84718 0.00000 -0.00004 -0.00018 -0.00022 -0.84740 D7 -2.94834 0.00000 0.00000 -0.00016 -0.00017 -2.94850 D8 0.00504 0.00000 -0.00001 0.00001 0.00000 0.00503 D9 3.08673 0.00000 0.00005 -0.00001 0.00003 3.08676 D10 -0.00601 0.00000 0.00000 -0.00001 -0.00001 -0.00602 D11 -3.13995 0.00000 0.00000 -0.00003 -0.00003 -3.13998 D12 -3.08137 0.00000 -0.00006 0.00001 -0.00005 -3.08142 D13 0.06787 0.00000 -0.00006 -0.00001 -0.00007 0.06780 D14 -1.58158 0.00000 -0.00004 -0.00005 -0.00009 -1.58168 D15 2.56003 0.00000 -0.00006 -0.00001 -0.00007 2.55996 D16 0.51639 0.00000 -0.00005 -0.00007 -0.00011 0.51628 D17 1.48715 0.00000 0.00003 -0.00008 -0.00005 1.48710 D18 -0.65442 0.00000 0.00001 -0.00003 -0.00003 -0.65445 D19 -2.69806 0.00000 0.00002 -0.00009 -0.00007 -2.69813 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00261 D21 3.13196 0.00000 0.00003 0.00004 0.00007 3.13203 D22 -0.00081 0.00000 -0.00001 -0.00001 -0.00002 -0.00083 D23 -3.13526 0.00000 -0.00003 -0.00005 -0.00008 -3.13534 D24 0.00405 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13763 0.00000 0.00000 0.00003 0.00004 3.13767 D26 -0.00852 0.00000 -0.00004 -0.00004 -0.00007 -0.00859 D27 -3.13580 0.00000 0.00000 0.00006 0.00006 -3.13574 D28 0.01514 0.00000 0.00003 0.00001 0.00003 0.01517 D29 -3.13628 0.00000 0.00002 0.00001 0.00003 -3.13625 D30 0.95379 0.00000 -0.00003 0.00037 0.00033 0.95412 D31 3.07584 0.00000 -0.00004 0.00037 0.00033 3.07617 D32 -1.09100 0.00000 -0.00005 0.00039 0.00034 -1.09066 D33 3.07768 0.00000 -0.00002 0.00029 0.00026 3.07795 D34 -1.08345 0.00000 -0.00003 0.00028 0.00026 -1.08319 D35 1.03289 0.00000 -0.00004 0.00031 0.00027 1.03316 D36 -1.11039 0.00000 -0.00001 0.00031 0.00030 -1.11009 D37 1.01166 0.00000 -0.00001 0.00031 0.00030 1.01196 D38 3.12801 0.00000 -0.00003 0.00033 0.00030 3.12831 D39 -1.04280 0.00000 0.00005 -0.00008 -0.00003 -1.04282 D40 1.08902 0.00000 0.00003 -0.00007 -0.00004 1.08898 D41 -3.13103 0.00000 0.00005 -0.00006 -0.00001 -3.13105 D42 3.12796 0.00000 0.00006 -0.00005 0.00001 3.12797 D43 -1.02340 0.00000 0.00004 -0.00004 -0.00001 -1.02341 D44 1.03973 0.00000 0.00005 -0.00003 0.00002 1.03975 D45 1.02339 0.00000 0.00004 -0.00013 -0.00009 1.02330 D46 -3.12797 0.00000 0.00002 -0.00012 -0.00010 -3.12808 D47 -1.06485 0.00000 0.00004 -0.00011 -0.00008 -1.06492 D48 -0.02864 0.00000 0.00004 0.00007 0.00011 -0.02854 D49 -3.13846 0.00000 0.00005 0.00023 0.00028 -3.13819 D50 2.04355 0.00000 0.00005 0.00007 0.00011 2.04366 D51 -1.06627 0.00000 0.00006 0.00023 0.00028 -1.06599 D52 -2.13099 0.00000 0.00006 0.00007 0.00012 -2.13086 D53 1.04238 0.00000 0.00006 0.00023 0.00029 1.04267 D54 1.00723 0.00000 0.00001 -0.00015 -0.00014 1.00709 D55 3.10364 0.00000 0.00001 -0.00014 -0.00013 3.10351 D56 -1.08914 0.00000 0.00002 -0.00016 -0.00014 -1.08928 D57 -1.13138 0.00000 0.00003 -0.00013 -0.00010 -1.13148 D58 0.96503 0.00000 0.00003 -0.00011 -0.00008 0.96495 D59 3.05544 0.00000 0.00003 -0.00013 -0.00009 3.05534 D60 3.08521 0.00000 0.00000 -0.00015 -0.00015 3.08506 D61 -1.10156 0.00000 0.00000 -0.00014 -0.00014 -1.10170 D62 0.98884 0.00000 0.00001 -0.00016 -0.00015 0.98869 D63 2.36958 0.00000 0.00009 0.00006 0.00015 2.36973 D64 -0.78763 0.00000 0.00005 -0.00005 0.00000 -0.78763 D65 -1.76459 0.00000 0.00007 0.00004 0.00011 -1.76448 D66 1.36139 0.00000 0.00003 -0.00007 -0.00004 1.36135 D67 0.30955 0.00000 0.00009 0.00005 0.00014 0.30969 D68 -2.84766 0.00000 0.00005 -0.00006 0.00000 -2.84767 D69 -0.01465 0.00000 0.00000 0.00003 0.00003 -0.01462 D70 3.13761 0.00000 0.00000 0.00003 0.00003 3.13764 D71 3.10454 0.00000 -0.00003 -0.00008 -0.00011 3.10443 D72 -0.02639 0.00000 -0.00002 -0.00008 -0.00011 -0.02649 D73 2.83203 0.00000 -0.00014 -0.00010 -0.00024 2.83178 D74 -0.30731 0.00000 -0.00015 -0.00008 -0.00023 -0.30754 D75 -0.32072 0.00000 -0.00015 -0.00010 -0.00025 -0.32097 D76 2.82312 0.00000 -0.00015 -0.00008 -0.00023 2.82289 D77 3.13268 0.00000 0.00000 0.00003 0.00004 3.13272 D78 -0.02738 0.00000 0.00000 -0.00012 -0.00012 -0.02750 D79 -0.01115 0.00000 0.00001 0.00001 0.00002 -0.01113 D80 3.11197 0.00000 0.00000 -0.00014 -0.00013 3.11184 D81 -3.13632 0.00000 -0.00001 0.00007 0.00007 -3.13625 D82 -0.00132 0.00000 0.00002 0.00001 0.00003 -0.00130 D83 0.00749 0.00000 -0.00001 0.00009 0.00008 0.00757 D84 -3.14071 0.00000 0.00001 0.00003 0.00004 -3.14066 D85 0.00727 0.00000 0.00001 -0.00009 -0.00008 0.00718 D86 3.13923 0.00000 0.00000 -0.00007 -0.00007 3.13916 D87 -3.11611 0.00000 0.00001 0.00006 0.00007 -3.11604 D88 0.01585 0.00000 0.00000 0.00008 0.00008 0.01594 D89 3.13793 0.00000 -0.00004 0.00011 0.00007 3.13800 D90 0.00036 0.00000 -0.00002 0.00007 0.00005 0.00041 D91 0.00596 0.00000 -0.00003 0.00008 0.00005 0.00601 D92 -3.13162 0.00000 -0.00001 0.00004 0.00003 -3.13159 D93 -3.14154 0.00000 0.00004 0.00000 0.00003 -3.14150 D94 0.00327 0.00000 0.00002 -0.00019 -0.00017 0.00310 D95 -0.00397 0.00000 0.00001 0.00004 0.00006 -0.00391 D96 3.14084 0.00000 0.00000 -0.00015 -0.00015 3.14070 D97 -0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00014 D98 -3.13499 0.00000 -0.00002 -0.00006 -0.00008 -3.13507 D99 3.13835 0.00000 0.00001 0.00007 0.00008 3.13843 D100 0.00338 0.00000 -0.00001 0.00013 0.00012 0.00351 D101 -3.10973 0.00000 0.00000 0.00023 0.00023 -3.10950 D102 0.02731 0.00000 0.00001 0.00011 0.00012 0.02743 D103 0.00179 0.00000 0.00000 0.00008 0.00008 0.00187 D104 3.13883 0.00000 0.00000 -0.00004 -0.00004 3.13879 D105 -0.02200 0.00000 -0.00004 -0.00020 -0.00024 -0.02224 D106 3.10885 0.00000 -0.00003 -0.00030 -0.00033 3.10852 D107 -3.13277 0.00000 -0.00003 -0.00005 -0.00008 -3.13285 D108 -0.00192 0.00000 -0.00002 -0.00015 -0.00017 -0.00209 D109 3.13908 0.00000 0.00003 -0.00001 0.00002 3.13910 D110 -0.00051 0.00000 0.00003 0.00005 0.00009 -0.00042 D111 0.00207 0.00000 0.00003 0.00010 0.00013 0.00221 D112 -3.13751 0.00000 0.00003 0.00017 0.00020 -3.13731 D113 -3.14035 0.00000 -0.00004 -0.00005 -0.00009 -3.14044 D114 0.00073 0.00000 -0.00004 0.00000 -0.00004 0.00069 D115 -0.00078 0.00000 -0.00003 -0.00012 -0.00015 -0.00093 D116 3.14031 0.00000 -0.00003 -0.00007 -0.00011 3.14020 D117 0.00069 0.00000 0.00001 0.00005 0.00006 0.00075 D118 3.14115 0.00000 0.00001 0.00006 0.00006 3.14121 D119 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D120 0.00007 0.00000 0.00001 0.00001 0.00002 0.00008 D121 3.13171 0.00000 0.00003 -0.00001 0.00002 3.13173 D122 0.00068 0.00000 0.00002 0.00009 0.00011 0.00078 D123 -0.00877 0.00000 0.00003 -0.00002 0.00001 -0.00876 D124 -3.13980 0.00000 0.00002 0.00008 0.00010 -3.13970 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001703 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-2.713333D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992799 7.928359 6.678141 2 9 0 -2.005924 10.812929 2.835648 3 9 0 2.413063 9.467605 0.000936 4 8 0 1.072937 8.393274 4.472404 5 7 0 1.116897 11.170802 5.083739 6 7 0 2.152928 10.907990 5.912304 7 7 0 2.697184 12.553746 4.460231 8 7 0 -0.511515 7.358151 6.486519 9 7 0 3.789831 4.279908 11.977569 10 6 0 3.071343 11.761845 5.499929 11 6 0 1.461516 12.147282 4.226804 12 6 0 -0.104748 10.396349 5.145787 13 6 0 -0.064414 9.169107 4.194084 14 6 0 -1.365386 8.319938 4.372796 15 6 0 -1.374478 7.104828 3.434082 16 6 0 -1.499577 7.859752 5.800965 17 6 0 -2.209148 7.235921 8.041140 18 6 0 -0.890961 7.006978 7.765643 19 6 0 2.997904 4.742727 11.267659 20 6 0 0.109665 6.428412 8.681413 21 6 0 -0.108117 6.397961 10.064300 22 6 0 0.833133 5.842852 10.916223 23 6 0 2.017506 5.314971 10.389149 24 6 0 2.250948 5.347540 9.009976 25 6 0 1.300279 5.901601 8.167050 26 6 0 0.062965 9.652061 2.751938 27 6 0 1.188463 9.324460 1.997927 28 6 0 1.314198 9.798494 0.702335 29 6 0 0.354451 10.599534 0.106294 30 6 0 -0.774067 10.932410 0.847096 31 6 0 -0.898260 10.457754 2.141547 32 1 0 4.043126 11.819693 5.969553 33 1 0 0.790514 12.526740 3.469708 34 1 0 0.903527 7.945519 5.321010 35 1 0 -2.219792 8.957804 4.136556 36 1 0 -2.757614 7.022338 8.946395 37 1 0 -1.011024 6.825408 10.486152 38 1 0 0.658754 5.824818 11.985814 39 1 0 3.169420 4.938752 8.604600 40 1 0 1.474833 5.923127 7.097854 41 1 0 1.961393 8.704022 2.431022 42 1 0 0.487260 10.952938 -0.908932 43 1 0 -1.557003 11.556021 0.432564 44 1 0 -0.946522 11.044973 4.901699 45 1 0 -0.209288 10.061692 6.178202 46 1 0 -0.495581 6.482444 3.614994 47 1 0 -2.271327 6.503880 3.600616 48 1 0 -1.365851 7.427297 2.390521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905040 0.000000 3 F 8.727983 5.419680 0.000000 4 O 4.648831 4.244183 4.790005 0.000000 5 N 5.472216 3.864453 5.515053 2.844349 0.000000 6 N 5.995266 5.174061 6.089881 3.092489 1.352387 7 N 7.660890 5.271522 5.430498 4.466302 2.190572 8 N 2.553160 5.243816 7.420629 2.763806 4.376736 9 N 9.348755 12.643017 13.124307 8.979354 10.107121 10 C 7.270324 5.811839 5.994647 4.049285 2.083844 11 C 6.606760 3.967235 5.093532 3.782049 1.344104 12 C 4.096330 3.020721 5.802709 2.419235 1.447771 13 C 4.035521 2.883915 4.879496 1.404616 2.488727 14 C 2.848933 2.998019 5.891263 2.441458 3.846374 15 C 3.717672 3.808788 5.631578 2.954326 5.045836 16 C 1.733164 4.215536 7.178738 2.944069 4.280583 17 C 1.717949 6.319291 9.538874 4.984719 5.940714 18 C 2.539553 6.327185 8.789877 4.077271 5.344299 19 C 8.191487 11.531889 12.231335 7.950313 9.115876 20 C 3.986004 7.607410 9.481193 4.743874 6.037221 21 C 4.704209 8.680267 10.818982 6.053550 7.006187 22 C 6.078523 9.902404 11.609414 6.934332 7.904773 23 C 6.760513 10.172066 11.194455 6.736174 7.952938 24 C 6.292453 9.279750 9.907775 5.590507 7.114196 25 C 4.975452 7.967181 8.979983 4.462122 6.107774 26 C 5.265350 2.373800 3.622843 2.358938 2.975674 27 C 6.429343 3.622351 2.346936 2.646410 3.596711 28 C 7.599860 4.074716 1.344973 4.030665 4.595526 29 C 7.844006 3.614731 2.351647 4.944362 5.067804 30 C 6.924462 2.342239 3.608246 4.795987 4.645613 31 C 5.600502 1.354565 4.065398 3.685185 3.636728 32 H 8.071481 6.886650 6.619200 4.775335 3.125467 33 H 6.764067 3.340546 4.901362 4.262710 2.133117 34 H 4.125949 4.781629 5.735733 0.974329 3.241030 35 H 2.849026 2.275872 6.231099 3.357610 4.114365 36 H 2.453806 7.230135 10.617743 6.047246 6.865980 37 H 4.432255 8.684490 11.342192 6.554866 7.252348 38 H 6.777177 10.756733 12.648510 7.951091 8.742315 39 H 7.114909 9.724760 9.752211 5.779620 7.446325 40 H 4.914962 7.361538 7.988107 3.627139 5.632305 41 H 6.571429 4.511188 2.586964 2.247923 3.719554 42 H 8.878207 4.500827 2.596688 5.987793 6.029594 43 H 7.364011 2.555098 4.506574 5.765402 5.378807 44 H 4.129924 2.333398 6.147551 3.360657 2.075251 45 H 3.542454 3.868453 6.737083 2.708776 2.046153 46 H 4.208282 4.652055 5.516594 2.616614 5.170880 47 H 3.467106 4.384464 6.609453 3.938772 5.954819 48 H 4.613210 3.474239 4.914587 3.348885 5.237489 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 4.475526 6.433956 0.000000 9 N 9.132270 11.232125 7.624224 0.000000 10 C 1.320078 1.359439 5.762182 9.922471 0.000000 11 C 2.203362 1.321581 5.651100 11.286762 2.088289 12 C 2.438529 3.602106 3.345694 9.962522 3.475276 13 C 3.300394 4.376419 2.955455 9.967051 4.273230 14 C 4.631051 5.868326 2.474259 10.036468 5.727278 15 C 5.748758 6.879107 3.182176 10.375039 6.761719 16 C 4.758670 6.437697 1.303017 8.885019 6.017495 17 C 6.086357 8.073058 2.305156 7.760234 7.404412 18 C 5.283751 7.386959 1.379660 6.862000 6.591060 19 C 8.210010 10.365496 6.481957 1.159880 9.085158 20 C 5.648851 7.876125 2.463299 5.387424 6.880326 21 C 6.533893 8.784588 3.726287 4.831226 7.727464 22 C 7.241318 9.496873 4.870984 3.508748 8.329483 23 C 7.165357 9.381572 5.079474 2.595298 8.159487 24 C 6.365829 8.533973 4.247540 3.509218 7.357770 25 C 5.556511 7.742279 2.868505 4.831958 6.677773 26 C 3.991643 4.275178 4.420310 11.307600 4.588352 27 C 4.331293 4.332143 5.186882 11.480761 4.663700 28 C 5.392423 4.860643 6.537987 12.795095 5.473501 29 C 6.086002 5.316401 7.208587 13.880443 6.150103 30 C 5.850147 5.266218 6.681867 13.746723 6.092946 31 C 4.871454 4.764105 5.351252 12.525627 5.360702 32 H 2.099363 2.151382 6.396667 9.644105 1.080859 33 H 3.231532 2.148780 6.124600 12.222513 3.147863 34 H 3.269077 5.019353 1.925033 8.128790 4.392696 35 H 5.106582 6.100181 3.316537 10.930680 6.141460 36 H 6.958263 8.970895 3.347943 7.718677 8.265457 37 H 6.899141 9.103646 4.065758 5.634900 8.117668 38 H 8.059697 10.298935 5.827769 3.491484 9.117871 39 H 6.626727 8.682564 4.887641 3.492264 7.496879 40 H 5.168578 7.239910 2.525590 5.645441 6.260418 41 H 4.124740 4.413554 4.936972 10.679538 4.472188 42 H 7.021803 6.022811 8.283280 14.882816 6.957392 43 H 6.649142 5.942699 7.440801 14.656657 6.866013 44 H 3.262925 3.968360 4.036526 10.875067 4.124927 45 H 2.523289 4.196348 2.737797 9.113432 3.756742 46 H 5.646033 6.911504 3.002128 9.651352 6.644396 47 H 6.656885 7.875654 3.486424 10.576248 7.732898 48 H 6.074536 6.860935 4.184718 11.331311 6.938690 11 12 13 14 15 11 C 0.000000 12 C 2.522593 0.000000 13 C 3.346500 1.553541 0.000000 14 C 4.760384 2.549159 1.563827 0.000000 15 C 5.839316 3.921258 2.560296 1.535499 0.000000 16 C 5.443249 2.968018 2.521144 1.506468 2.487508 17 C 7.221108 4.774922 4.810086 3.917113 4.683892 18 C 6.669352 4.355412 4.256057 3.668836 4.359563 19 C 10.332548 8.891974 8.888537 8.909202 9.276970 20 C 7.374044 5.318943 5.260973 4.931311 5.494970 21 C 8.342350 6.338682 6.491579 6.137422 6.786982 22 C 9.213524 7.410255 7.553589 7.333886 7.902440 23 C 9.217597 7.603763 7.587331 7.527968 7.942424 24 C 8.350953 6.780245 6.569481 6.589117 6.879125 25 C 7.386479 5.595077 5.321977 5.229770 5.568039 26 C 3.218276 2.512490 1.526190 2.538094 3.003325 27 C 3.607045 3.567963 2.533168 3.629216 3.682115 28 C 4.237970 4.702670 3.806443 4.778972 4.684789 29 C 4.538692 5.064449 4.351046 5.133949 5.126045 30 C 4.230387 4.383388 3.849048 4.427779 4.658688 31 C 3.573702 3.107876 2.562971 3.125210 3.624851 32 H 3.131964 4.461989 5.200940 6.637011 7.616363 33 H 1.080475 2.854698 3.539678 4.812552 5.838286 34 H 4.377608 2.655916 1.924588 2.487422 3.075153 35 H 4.871647 2.749795 2.166474 1.092104 2.154424 36 H 8.144976 5.732911 5.869105 4.953773 5.683789 37 H 8.579932 6.487870 6.780790 6.303358 7.066956 38 H 10.040927 8.262433 8.509894 8.263221 8.882825 39 H 8.604937 7.243543 6.914205 7.064351 7.216173 40 H 6.854430 5.129849 4.619258 4.608415 4.789386 41 H 3.915451 3.808262 2.725543 3.871106 3.832960 42 H 5.362035 6.109000 5.433891 6.185599 6.093914 43 H 4.884394 5.066395 4.698320 5.102389 5.371736 44 H 2.732987 1.090356 2.190367 2.807312 4.226321 45 H 3.308962 1.090323 2.180464 2.762203 4.198917 46 H 6.024528 4.220750 2.781979 2.169610 1.092040 47 H 6.795162 4.715182 3.510855 2.171419 1.092342 48 H 5.800362 4.242304 2.824974 2.173987 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226567 1.365990 0.000000 19 C 7.734851 6.613609 5.702124 0.000000 20 C 3.596578 2.537501 1.474661 4.227544 0.000000 21 C 4.716887 3.034746 2.503511 3.719575 1.400262 22 C 5.972879 4.411600 3.775426 2.453572 2.420880 23 C 6.316425 5.202672 4.266714 1.435417 2.792127 24 C 5.538538 4.939340 3.764796 2.453747 2.421019 25 C 4.155948 3.756639 2.486869 3.720040 1.399879 26 C 3.866584 6.243067 5.748363 10.258310 6.749279 27 C 4.882010 7.240592 6.554485 10.497346 7.363415 28 C 6.137757 8.534565 7.908578 11.833077 8.744943 29 C 6.585826 8.991536 8.551207 12.878901 9.538912 30 C 5.874386 8.214485 7.955437 12.693623 9.079841 31 C 4.527973 6.848638 6.598362 11.451094 7.747346 32 H 6.814037 8.024548 7.122737 8.902014 7.203625 33 H 5.697372 7.608464 7.193760 11.237057 8.050778 34 H 2.452064 4.194208 3.174473 7.071557 3.771490 35 H 2.120066 4.267408 4.329178 9.789987 5.699115 36 H 3.489649 1.079777 2.208801 6.611421 2.940111 37 H 4.822814 2.753562 2.729203 4.584737 2.161164 38 H 6.859425 5.077059 4.648544 2.675498 3.403659 39 H 6.179979 5.875667 4.633368 2.675766 3.403981 40 H 3.778830 4.023050 2.686570 4.593513 2.150966 41 H 4.903837 7.142979 6.282839 9.739218 6.904686 42 H 7.651015 10.059355 9.629037 13.897461 10.610779 43 H 6.518084 8.773767 8.655140 13.585560 9.854627 44 H 3.355619 5.095016 4.950825 9.787862 6.059241 45 H 2.579862 3.931279 3.509405 8.029946 4.423632 46 H 2.771904 4.805705 4.202303 8.590363 5.102729 47 H 2.697318 4.500889 4.416556 9.468369 5.611534 48 H 3.440353 5.716403 5.412405 10.249529 6.538367 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407627 1.399716 0.000000 24 C 2.789296 2.426791 1.399170 0.000000 25 C 2.414438 2.789199 2.407546 1.386102 0.000000 26 C 8.005565 9.042056 8.997643 7.904379 6.702263 27 C 8.678242 9.580389 9.336805 8.131026 7.055958 28 C 10.061460 10.963668 10.697242 9.471292 8.420685 29 C 10.817998 11.819887 11.680303 10.509790 9.377684 30 C 10.293764 11.396228 11.419250 10.342828 9.121057 31 C 8.937353 10.064293 10.147554 9.121794 7.867579 32 H 7.962094 8.396202 8.120799 7.371894 6.883023 33 H 9.047547 10.006335 10.069448 9.185224 8.137404 34 H 5.090890 5.977672 5.817797 4.708875 3.526323 35 H 6.793387 8.061461 8.385692 7.534702 6.162479 36 H 2.942685 4.262027 5.272420 5.281542 4.281346 37 H 1.084394 2.133375 3.385679 3.873455 3.402025 38 H 2.146812 1.083863 2.157658 3.408591 3.873036 39 H 3.873275 3.408699 2.157096 1.083986 2.147607 40 H 3.395732 3.872746 3.390718 2.142397 1.083564 41 H 8.238187 9.025403 8.649890 7.391376 6.418150 42 H 11.895970 12.886694 12.719079 11.528912 10.418755 43 H 11.021579 12.176212 12.282565 11.252454 9.997940 44 H 6.996434 8.148848 8.469386 7.717674 6.493451 45 H 5.341808 6.429159 6.724734 6.024527 4.851872 46 H 6.461487 7.448658 7.319001 6.159323 4.927850 47 H 6.816884 7.974505 8.117375 7.144877 5.828501 48 H 7.843998 8.946149 8.937957 7.824564 6.542498 26 27 28 29 30 26 C 0.000000 27 C 1.393772 0.000000 28 C 2.405805 1.385307 0.000000 29 C 2.825261 2.428923 1.384935 0.000000 30 C 2.443019 2.785936 2.380666 1.390377 0.000000 31 C 1.394874 2.378948 2.720463 2.394084 1.384313 32 H 5.558178 5.490819 6.267047 7.033699 7.087466 33 H 3.050950 3.546702 3.921215 3.900876 3.444981 34 H 3.196711 3.609092 4.993428 5.876950 5.634869 35 H 2.758649 4.040343 4.998971 5.056186 4.099968 36 H 7.296739 8.315797 9.604749 10.031384 9.209873 37 H 8.304305 9.117728 10.486609 11.128792 10.480220 38 H 10.013352 10.596508 11.980676 12.806776 12.337403 39 H 8.131359 8.173540 9.460694 10.591964 10.566641 40 H 5.897907 6.136801 7.479768 8.485632 8.320003 41 H 2.146111 1.081636 2.145947 3.402879 3.867464 42 H 3.908232 3.404916 2.147731 1.083151 2.162175 43 H 3.410111 3.868825 3.377199 2.162170 1.083382 44 H 2.753315 3.993772 4.929424 4.988674 4.059830 45 H 3.461388 4.468995 5.689939 6.121695 5.431189 46 H 3.332164 3.678038 4.770227 5.475761 5.247953 47 H 4.010015 4.742830 5.666613 5.989940 5.425453 48 H 2.668654 3.205913 3.956666 4.270857 3.875331 31 32 33 34 35 31 C 0.000000 32 H 6.397328 0.000000 33 H 2.982729 4.162766 0.000000 34 H 4.434721 5.028610 4.942436 0.000000 35 H 2.824246 7.125617 4.716347 3.490382 0.000000 36 H 7.846352 8.838906 8.537081 5.234465 5.212468 37 H 9.101598 8.419440 9.218525 5.621285 6.806291 38 H 10.990814 9.142641 10.837766 6.998350 8.928184 39 H 9.422126 7.419850 9.465931 4.995686 8.072161 40 H 7.124563 6.529830 7.565675 2.752023 5.623949 41 H 3.367044 5.153855 4.130738 3.169612 4.522782 42 H 3.386782 7.791598 4.662757 6.930370 6.063468 43 H 2.135592 7.879671 3.959467 6.556435 4.572699 44 H 2.822339 5.161113 2.695093 3.633885 2.561823 45 H 4.114139 4.606205 3.796315 2.539946 3.070669 46 H 4.258672 7.391213 6.181316 2.647373 3.061427 47 H 4.432530 8.587319 6.757726 3.888158 2.512296 48 H 3.076411 7.833240 5.640822 3.742512 2.473925 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.726912 2.457300 0.000000 39 H 6.291890 4.957400 4.303622 0.000000 40 H 4.747523 4.298157 4.956592 2.472024 0.000000 41 H 8.218708 8.789173 10.063833 7.331415 5.454304 42 H 11.095327 12.211850 13.878094 11.570294 9.506993 43 H 9.720137 11.124362 13.085635 11.528638 9.238377 44 H 5.985082 6.999643 8.944921 8.242474 6.076131 45 H 4.836788 5.447453 7.241060 6.599059 4.561770 46 H 5.816538 6.898994 8.475588 6.380548 4.040505 47 H 5.392831 7.007307 8.908313 7.555872 5.157680 48 H 6.714199 8.125725 9.936630 8.085562 5.700088 41 42 43 44 45 41 H 0.000000 42 H 4.287888 0.000000 43 H 4.950439 2.518399 0.000000 44 H 4.476636 5.985619 4.539496 0.000000 45 H 4.538335 7.176836 6.087833 1.771953 0.000000 46 H 3.517658 6.435620 6.082406 4.761894 4.411691 47 H 4.911669 6.909410 6.005909 4.906063 4.853245 48 H 3.564017 5.172094 4.573456 4.423735 4.756491 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774669 1.771134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318828 0.0729659 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4610101817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4185527905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000127 -0.000064 0.000010 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 5.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3002 2533. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1332 711. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775724 A.U. after 6 cycles NFock= 6 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 -0.000010113 0.000009823 -0.000001217 2 9 0.000009686 -0.000002072 -0.000004547 3 9 0.000011550 -0.000004319 -0.000009590 4 8 -0.000015276 0.000016716 -0.000007150 5 7 -0.000003504 -0.000024211 0.000010646 6 7 0.000008139 0.000012599 -0.000015667 7 7 0.000013913 -0.000008362 0.000009998 8 7 -0.000017556 0.000011195 -0.000003116 9 7 0.000004981 0.000006992 -0.000004058 10 6 0.000017763 -0.000004894 0.000009319 11 6 -0.000019456 0.000005956 -0.000016215 12 6 0.000004293 0.000011334 -0.000004509 13 6 0.000017229 -0.000018399 0.000010421 14 6 0.000013510 0.000010459 -0.000002816 15 6 -0.000009745 -0.000007517 -0.000008909 16 6 0.000011564 -0.000021347 0.000018020 17 6 0.000000815 -0.000007601 0.000005629 18 6 0.000011539 0.000004893 -0.000013647 19 6 -0.000016850 -0.000014896 -0.000002887 20 6 -0.000006990 0.000001805 0.000003395 21 6 -0.000003760 0.000013406 0.000007106 22 6 0.000010078 -0.000012793 0.000009602 23 6 0.000000016 0.000003883 -0.000005564 24 6 0.000023036 0.000005063 0.000005652 25 6 -0.000009256 -0.000007054 -0.000006916 26 6 0.000022604 0.000005147 -0.000005809 27 6 -0.000001498 0.000009627 -0.000008608 28 6 -0.000013050 0.000001389 0.000021007 29 6 0.000004157 -0.000007546 -0.000004205 30 6 -0.000018772 0.000007110 0.000001985 31 6 -0.000011683 0.000006912 0.000012725 32 1 -0.000004941 -0.000004801 0.000000965 33 1 -0.000001590 -0.000000900 0.000001533 34 1 -0.000009651 -0.000006988 0.000002945 35 1 0.000005088 0.000001903 0.000002093 36 1 -0.000002806 0.000003445 0.000005111 37 1 0.000001880 -0.000005362 -0.000000878 38 1 -0.000000930 -0.000000457 -0.000003760 39 1 -0.000006096 -0.000006608 -0.000001487 40 1 0.000001287 -0.000001240 -0.000003803 41 1 -0.000005742 -0.000000840 0.000001258 42 1 -0.000001272 0.000003687 -0.000006640 43 1 0.000001296 0.000002755 -0.000001676 44 1 -0.000002494 -0.000004076 0.000006135 45 1 0.000002402 0.000011828 -0.000009574 46 1 -0.000000224 0.000002241 0.000005498 47 1 -0.000000001 0.000001100 -0.000002023 48 1 -0.000003566 0.000001014 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024211 RMS 0.000009206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025907 RMS 0.000005620 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 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 2.44D-08 DEPred=-2.71D-09 R=-9.00D+00 Trust test=-9.00D+00 RLast= 1.61D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00147 0.00211 0.00303 0.00435 Eigenvalues --- 0.00516 0.00652 0.00715 0.00834 0.01148 Eigenvalues --- 0.01328 0.01368 0.01531 0.01598 0.01786 Eigenvalues --- 0.01899 0.01910 0.02021 0.02050 0.02072 Eigenvalues --- 0.02127 0.02170 0.02174 0.02239 0.02253 Eigenvalues --- 0.02296 0.02338 0.02446 0.02547 0.02670 Eigenvalues --- 0.02986 0.03219 0.03618 0.04151 0.04240 Eigenvalues --- 0.04400 0.04554 0.04819 0.05091 0.05178 Eigenvalues --- 0.05328 0.05447 0.05953 0.06216 0.06622 Eigenvalues --- 0.07005 0.07337 0.08025 0.08373 0.09779 Eigenvalues --- 0.10492 0.11181 0.11721 0.12542 0.13120 Eigenvalues --- 0.13377 0.13782 0.13995 0.14608 0.14792 Eigenvalues --- 0.15005 0.15407 0.15444 0.15805 0.15869 Eigenvalues --- 0.16101 0.16687 0.18184 0.18473 0.18663 Eigenvalues --- 0.19062 0.19724 0.20327 0.20635 0.21067 Eigenvalues --- 0.21805 0.21865 0.22232 0.22503 0.22789 Eigenvalues --- 0.23386 0.24027 0.24220 0.24826 0.25532 Eigenvalues --- 0.26440 0.26717 0.27739 0.28127 0.29117 Eigenvalues --- 0.29987 0.30931 0.31839 0.32360 0.32858 Eigenvalues --- 0.33156 0.33921 0.34088 0.34468 0.34482 Eigenvalues --- 0.34705 0.34899 0.35100 0.35390 0.35491 Eigenvalues --- 0.35588 0.35648 0.35872 0.36015 0.36185 Eigenvalues --- 0.36523 0.36774 0.37161 0.37339 0.38971 Eigenvalues --- 0.39536 0.41039 0.41335 0.41600 0.42093 Eigenvalues --- 0.43363 0.44569 0.45338 0.45855 0.46717 Eigenvalues --- 0.47184 0.48073 0.48538 0.49147 0.49327 Eigenvalues --- 0.49858 0.51900 0.52051 0.53843 0.57122 Eigenvalues --- 0.58197 0.61173 1.22874 Eigenvalue 1 is 1.05D-08 Eigenvector: D17 D18 D19 D14 D15 1 0.33137 0.32814 0.32268 0.25176 0.24853 D16 D67 D65 D63 D68 1 0.24307 0.23466 0.23192 0.23039 0.18297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-1.61367004D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00939 0.05700 0.23168 0.65914 0.04280 Iteration 1 RMS(Cart)= 0.00039879 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 3.27521 0.00001 0.00003 0.00000 0.00003 3.27524 R2 3.24645 0.00001 0.00004 0.00000 0.00004 3.24649 R3 2.55976 -0.00001 -0.00003 0.00000 -0.00003 2.55973 R4 2.54163 0.00002 0.00004 0.00000 0.00004 2.54167 R5 2.65434 -0.00003 -0.00007 0.00000 -0.00008 2.65426 R6 1.84122 0.00001 0.00002 0.00000 0.00002 1.84123 R7 2.55564 0.00000 -0.00002 0.00000 -0.00002 2.55562 R8 2.53999 0.00000 0.00002 0.00000 0.00002 2.54001 R9 2.73589 -0.00001 -0.00004 0.00000 -0.00004 2.73585 R10 2.49459 -0.00001 -0.00002 0.00000 -0.00002 2.49457 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56897 R12 2.49743 0.00002 0.00004 0.00000 0.00003 2.49746 R13 2.46235 -0.00002 -0.00004 0.00000 -0.00004 2.46230 R14 2.60718 0.00000 -0.00001 0.00001 0.00000 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04253 -0.00001 -0.00002 0.00000 -0.00002 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00000 0.00001 0.00000 0.00001 2.93578 R19 2.06047 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06041 -0.00001 -0.00003 0.00000 -0.00003 2.06038 R21 2.95520 0.00000 -0.00001 0.00001 -0.00001 2.95520 R22 2.88408 0.00001 0.00005 0.00000 0.00005 2.88413 R23 2.90167 0.00001 0.00003 0.00001 0.00004 2.90171 R24 2.84681 0.00002 0.00004 0.00000 0.00004 2.84685 R25 2.06378 0.00000 -0.00002 0.00000 -0.00002 2.06376 R26 2.06366 0.00000 0.00001 0.00000 0.00001 2.06366 R27 2.06423 0.00000 -0.00001 0.00000 -0.00001 2.06422 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00001 0.00001 -0.00001 0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78671 0.00000 0.00001 0.00000 0.00001 2.78671 R32 2.71255 -0.00001 -0.00002 0.00000 -0.00002 2.71252 R33 2.64611 0.00001 0.00001 0.00000 0.00001 2.64612 R34 2.64539 0.00001 0.00002 0.00000 0.00002 2.64541 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64508 0.00000 -0.00001 0.00000 -0.00001 2.64507 R38 2.04820 0.00000 -0.00001 0.00000 -0.00001 2.04819 R39 2.64405 0.00000 -0.00001 0.00000 0.00000 2.64404 R40 2.61935 0.00001 0.00002 0.00000 0.00002 2.61937 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 2.63385 -0.00001 -0.00002 0.00000 -0.00002 2.63382 R44 2.63593 0.00001 0.00003 0.00000 0.00003 2.63596 R45 2.61785 -0.00001 -0.00002 0.00000 -0.00002 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00001 0.00000 0.00000 0.00001 2.61715 R48 2.62743 0.00001 0.00003 0.00000 0.00003 2.62746 R49 2.04686 0.00001 0.00002 0.00000 0.00002 2.04688 R50 2.61597 0.00001 0.00001 0.00000 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56338 0.00000 -0.00002 0.00000 -0.00002 1.56336 A2 1.86045 -0.00001 -0.00003 0.00000 -0.00003 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11322 0.00000 -0.00001 0.00000 -0.00001 2.11321 A5 2.25530 0.00000 0.00001 0.00000 0.00001 2.25531 A6 1.78840 0.00002 0.00004 0.00000 0.00003 1.78844 A7 1.78571 0.00001 0.00003 0.00000 0.00003 1.78574 A8 1.95759 0.00000 0.00002 0.00000 0.00001 1.95761 A9 2.00889 -0.00001 -0.00003 0.00000 -0.00003 2.00887 A10 2.12281 0.00000 -0.00003 0.00000 -0.00003 2.12279 A11 2.15146 0.00001 0.00005 0.00000 0.00005 2.15151 A12 1.92896 -0.00001 -0.00003 0.00000 -0.00003 1.92893 A13 2.14439 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20981 0.00001 0.00005 0.00000 0.00005 2.20986 A15 1.95456 -0.00002 -0.00007 0.00000 -0.00007 1.95449 A16 1.90036 0.00001 0.00009 0.00000 0.00009 1.90045 A17 1.86051 0.00000 -0.00005 0.00000 -0.00004 1.86046 A18 1.93140 0.00000 0.00002 0.00000 0.00002 1.93142 A19 1.91781 0.00001 0.00007 0.00000 0.00007 1.91788 A20 1.89709 -0.00001 -0.00007 0.00000 -0.00007 1.89702 A21 1.91343 0.00000 0.00002 0.00000 0.00002 1.91345 A22 1.92949 -0.00001 -0.00003 0.00000 -0.00003 1.92946 A23 1.86967 0.00001 0.00005 0.00000 0.00006 1.86972 A24 1.91490 0.00001 0.00004 0.00000 0.00004 1.91494 A25 1.90822 -0.00001 -0.00009 0.00001 -0.00008 1.90814 A26 1.92757 0.00000 0.00001 -0.00001 -0.00001 1.92756 A27 1.94418 0.00000 0.00001 0.00001 0.00002 1.94420 A28 1.92657 0.00001 0.00003 0.00000 0.00003 1.92660 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88489 A30 1.91485 -0.00001 -0.00003 -0.00001 -0.00004 1.91481 A31 1.90215 0.00000 0.00002 0.00000 0.00002 1.90217 A32 1.88999 0.00000 -0.00002 0.00001 -0.00001 1.88998 A33 1.92300 -0.00001 -0.00005 0.00000 -0.00005 1.92295 A34 1.92518 0.00001 0.00003 0.00000 0.00002 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89671 0.00000 0.00003 0.00001 0.00003 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98479 0.00000 0.00001 0.00000 0.00001 1.98480 A40 2.14654 0.00000 0.00001 0.00001 0.00002 2.14656 A41 2.15176 0.00000 -0.00002 -0.00001 -0.00002 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10968 0.00000 -0.00002 0.00000 -0.00002 2.10966 A44 2.24734 0.00000 0.00002 0.00000 0.00003 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08173 0.00000 0.00002 -0.00001 0.00001 2.08175 A47 2.20845 0.00000 -0.00002 0.00001 -0.00001 2.20844 A48 2.11332 0.00001 0.00003 0.00000 0.00003 2.11334 A49 2.09045 0.00000 -0.00003 0.00000 -0.00003 2.09042 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10630 0.00000 -0.00001 0.00000 -0.00001 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09916 0.00000 -0.00002 0.00000 -0.00002 2.09914 A56 2.09608 0.00000 0.00002 0.00000 0.00002 2.09610 A57 2.09187 -0.00001 -0.00002 -0.00001 -0.00004 2.09184 A58 2.09278 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0.02730 D103 0.00187 0.00000 -0.00008 0.00000 -0.00008 0.00179 D104 3.13879 0.00000 0.00004 -0.00001 0.00003 3.13883 D105 -0.02224 0.00000 0.00020 0.00002 0.00022 -0.02202 D106 3.10852 0.00001 0.00030 0.00001 0.00031 3.10883 D107 -3.13285 0.00000 0.00005 0.00001 0.00006 -3.13279 D108 -0.00209 0.00000 0.00015 0.00000 0.00015 -0.00194 D109 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D110 -0.00042 0.00000 -0.00005 0.00000 -0.00005 -0.00048 D111 0.00221 0.00000 -0.00010 0.00000 -0.00010 0.00211 D112 -3.13731 0.00000 -0.00017 0.00000 -0.00016 -3.13748 D113 -3.14044 0.00000 0.00005 0.00000 0.00005 -3.14039 D114 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D115 -0.00093 0.00000 0.00012 0.00000 0.00012 -0.00081 D116 3.14020 0.00000 0.00007 0.00000 0.00007 3.14027 D117 0.00075 0.00000 -0.00005 0.00001 -0.00004 0.00070 D118 3.14121 0.00000 -0.00006 -0.00001 -0.00006 3.14115 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13173 0.00000 0.00001 -0.00001 0.00000 3.13173 D122 0.00078 0.00000 -0.00008 -0.00001 -0.00009 0.00069 D123 -0.00876 0.00000 0.00002 0.00000 0.00002 -0.00874 D124 -3.13970 0.00000 -0.00008 0.00000 -0.00007 -3.13978 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001923 0.000006 NO RMS Displacement 0.000399 0.000004 NO Predicted change in Energy=-2.701418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992826 7.928388 6.678011 2 9 0 -2.006155 10.812769 2.835698 3 9 0 2.412845 9.468086 0.000692 4 8 0 1.072951 8.393372 4.472298 5 7 0 1.117074 11.170552 5.083956 6 7 0 2.152830 10.907490 5.912769 7 7 0 2.697884 12.553073 4.460844 8 7 0 -0.511531 7.358190 6.486442 9 7 0 3.790057 4.280578 11.977581 10 6 0 3.071579 11.761089 5.500645 11 6 0 1.462147 12.146949 4.227091 12 6 0 -0.104754 10.396404 5.145720 13 6 0 -0.064385 9.169162 4.194008 14 6 0 -1.365309 8.319914 4.372672 15 6 0 -1.374300 7.104750 3.433994 16 6 0 -1.499575 7.859717 5.800852 17 6 0 -2.209176 7.235979 8.041051 18 6 0 -0.890977 7.007061 7.765576 19 6 0 2.997935 4.743071 11.267677 20 6 0 0.109640 6.428538 8.681389 21 6 0 -0.108188 6.398017 10.064274 22 6 0 0.833064 5.842891 10.916195 23 6 0 2.017515 5.315195 10.389132 24 6 0 2.251044 5.347861 9.009977 25 6 0 1.300308 5.901809 8.167036 26 6 0 0.062936 9.652254 2.751875 27 6 0 1.188438 9.324857 1.997807 28 6 0 1.313947 9.798790 0.702168 29 6 0 0.353930 10.599489 0.106095 30 6 0 -0.774590 10.932240 0.846980 31 6 0 -0.898510 10.457740 2.141522 32 1 0 4.043222 11.818679 5.970571 33 1 0 0.791403 12.526585 3.469857 34 1 0 0.903439 7.945431 5.320797 35 1 0 -2.219726 8.957733 4.136387 36 1 0 -2.757655 7.022496 8.946328 37 1 0 -1.011183 6.825278 10.486111 38 1 0 0.658614 5.824743 11.985768 39 1 0 3.169522 4.939090 8.604613 40 1 0 1.474898 5.923367 7.097842 41 1 0 1.961482 8.704563 2.430903 42 1 0 0.486543 10.952779 -0.909207 43 1 0 -1.557690 11.555632 0.432429 44 1 0 -0.946377 11.045159 4.901476 45 1 0 -0.209589 10.061827 6.178112 46 1 0 -0.495452 6.482359 3.615133 47 1 0 -2.271193 6.503836 3.600384 48 1 0 -1.365469 7.427175 2.390428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904747 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648863 4.244153 4.790155 0.000000 5 N 5.472103 3.864872 5.515159 2.844082 0.000000 6 N 5.994866 5.174408 6.090332 3.092230 1.352377 7 N 7.660791 5.272357 5.430593 4.465832 2.190569 8 N 2.553165 5.243658 7.420821 2.763867 4.376463 9 N 9.348768 12.642769 13.124512 8.979254 10.106366 10 C 7.269993 5.812455 5.995105 4.048893 2.083855 11 C 6.606818 3.968013 5.093386 3.781659 1.344115 12 C 4.096337 3.020743 5.802705 2.419220 1.447751 13 C 4.035536 2.883907 4.879542 1.404575 2.488657 14 C 2.848981 2.997882 5.891261 2.441401 3.846334 15 C 3.717749 3.808753 5.631641 2.954261 5.045797 16 C 1.733182 4.215362 7.178840 2.944102 4.280470 17 C 1.717968 6.319046 9.539012 4.984768 5.940473 18 C 2.539569 6.326985 8.790069 4.077322 5.343970 19 C 8.191489 11.531713 12.231641 7.950310 9.115292 20 C 3.986021 7.607245 9.481461 4.743942 6.036816 21 C 4.704248 8.680128 10.819271 6.053654 7.005849 22 C 6.078563 9.902287 11.609735 6.934429 7.904407 23 C 6.760526 10.171902 11.194752 6.736192 7.952414 24 C 6.292485 9.279585 9.908060 5.590489 7.113597 25 C 4.975461 7.967019 8.980270 4.462137 6.107259 26 C 5.265352 2.373807 3.622844 2.358976 2.975741 27 C 6.429417 3.622343 2.346945 2.646528 3.596665 28 C 7.599829 4.074700 1.344994 4.030777 4.595710 29 C 7.843828 3.614723 2.351662 4.944459 5.068294 30 C 6.924205 2.342226 3.608281 4.796060 4.646198 31 C 5.600314 1.354549 4.065419 3.685213 3.637114 32 H 8.070985 6.887252 6.619884 4.774941 3.125459 33 H 6.764322 3.341505 4.900876 4.262348 2.133120 34 H 4.125918 4.781535 5.735878 0.974339 3.240854 35 H 2.849050 2.275646 6.230983 3.357539 4.114449 36 H 2.453815 7.229849 10.617880 6.047296 6.865699 37 H 4.432312 8.684404 11.342505 6.555035 7.252184 38 H 6.777213 10.756634 12.648846 7.951211 8.742017 39 H 7.114930 9.724614 9.752529 5.779593 7.445716 40 H 4.914969 7.361375 7.988386 3.627115 5.631760 41 H 6.571571 4.511156 2.587010 2.248026 3.719250 42 H 8.877997 4.500828 2.596703 5.987908 6.030174 43 H 7.363682 2.555126 4.506594 5.765476 5.379531 44 H 4.130169 2.333361 6.147293 3.360634 2.075296 45 H 3.542297 3.868242 6.737225 2.708959 2.046090 46 H 4.208218 4.652117 5.516969 2.616599 5.170767 47 H 3.467260 4.384278 6.609446 3.938767 5.954795 48 H 4.613337 3.474333 4.914449 3.348673 5.237460 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474980 6.433522 0.000000 9 N 9.131178 11.230688 7.624169 0.000000 10 C 1.320067 1.359438 5.761596 9.920935 0.000000 11 C 2.203364 1.321599 5.650866 11.285790 2.088325 12 C 2.438496 3.602091 3.345706 9.962289 3.475260 13 C 3.300298 4.376321 2.955472 9.966894 4.273132 14 C 4.630848 5.868300 2.474243 10.036368 5.727127 15 C 5.748548 6.879050 3.182145 10.374942 6.761537 16 C 4.758310 6.437537 1.302995 8.884955 6.017166 17 C 6.085777 8.072708 2.305156 7.760249 7.403828 18 C 5.283087 7.386436 1.379658 6.861980 6.590338 19 C 8.209098 10.364320 6.481928 1.159880 9.083868 20 C 5.648088 7.875401 2.463310 5.387401 6.879413 21 C 6.533188 8.783916 3.726325 4.831212 7.726589 22 C 7.240595 9.496086 4.871014 3.508728 8.328517 23 C 7.164488 9.380531 5.079457 2.595286 8.158302 24 C 6.364890 8.532840 4.247525 3.509177 7.356507 25 C 5.555660 7.741343 2.868484 4.831925 6.676692 26 C 3.991807 4.275310 4.420377 11.307519 4.588557 27 C 4.331479 4.332015 5.187053 11.480813 4.663832 28 C 5.392894 4.860967 6.538098 12.795184 5.474054 29 C 6.086737 5.317372 7.208597 13.880482 6.151106 30 C 5.850865 5.267370 6.681809 13.746668 6.093981 31 C 4.871885 4.764843 5.351196 12.525496 5.361347 32 H 2.099330 2.151405 6.395925 9.642159 1.080850 33 H 3.231528 2.148820 6.124519 12.221699 3.147902 34 H 3.268823 5.018956 1.925024 8.128745 4.392314 35 H 5.106500 6.100380 3.316509 10.930581 6.141492 36 H 6.957624 8.970494 3.347955 7.718753 8.264803 37 H 6.898615 9.103223 4.065833 5.634881 8.117022 38 H 8.059051 10.298229 5.827802 3.491482 9.116985 39 H 6.625820 8.681360 4.887621 3.492222 7.495591 40 H 5.167733 7.238953 2.525554 5.645403 6.259347 41 H 4.124669 4.412933 4.937197 10.679626 4.471911 42 H 7.022672 6.023987 8.283288 14.882902 6.958591 43 H 6.649976 5.944151 7.440702 14.656581 6.867253 44 H 3.262937 3.968451 4.036701 10.874955 4.124989 45 H 2.523208 4.196274 2.737863 9.113389 3.756663 46 H 5.645734 6.911309 3.001958 9.651112 6.644084 47 H 6.656672 7.875620 3.486498 10.576345 7.732718 48 H 6.074365 6.860925 4.184651 11.331109 6.938563 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346433 1.553547 0.000000 14 C 4.760451 2.549198 1.563824 0.000000 15 C 5.839367 3.921319 2.560331 1.535520 0.000000 16 C 5.443242 2.968081 2.521183 1.506489 2.487506 17 C 7.220979 4.774916 4.810100 3.917146 4.683931 18 C 6.669072 4.355393 4.256059 3.668839 4.359559 19 C 10.331791 8.891862 8.888468 8.909141 9.276883 20 C 7.373620 5.318918 5.260978 4.931310 5.494952 21 C 8.341995 6.338713 6.491624 6.137457 6.786982 22 C 9.213089 7.410288 7.553627 7.333906 7.902410 23 C 9.216943 7.603688 7.587287 7.527923 7.942346 24 C 8.350208 6.780123 6.569408 6.589060 6.879053 25 C 7.385874 5.594992 5.321930 5.229718 5.567969 26 C 3.218316 2.512443 1.526216 2.538108 3.003449 27 C 3.606776 3.567901 2.533202 3.629259 3.682273 28 C 4.238030 4.702660 3.806466 4.778921 4.684805 29 C 4.539316 5.064529 4.351076 5.133802 5.125904 30 C 4.231272 4.383488 3.849082 4.427606 4.658537 31 C 3.574315 3.107896 2.562986 3.125097 3.624831 32 H 3.132001 4.461944 5.200822 6.636780 7.616094 33 H 1.080474 2.854695 3.539641 4.812750 5.838480 34 H 4.377340 2.656007 1.924540 2.487247 3.074876 35 H 4.871911 2.749843 2.166453 1.092095 2.154448 36 H 8.144811 5.732867 5.869107 4.953812 5.683860 37 H 8.579795 6.488015 6.780913 6.303450 7.066988 38 H 10.040569 8.262510 8.509958 8.263254 8.882792 39 H 8.604131 7.243418 6.914124 7.064276 7.216073 40 H 6.853783 5.129731 4.619180 4.608337 4.789298 41 H 3.914799 3.808135 2.725534 3.871171 3.833150 42 H 5.362779 6.109118 5.433932 6.185433 6.093723 43 H 4.885543 5.066552 4.698370 5.102195 5.371534 44 H 2.733079 1.090352 2.190384 2.807507 4.226517 45 H 3.308915 1.090305 2.180505 2.762167 4.198934 46 H 6.024473 4.220793 2.782054 2.169591 1.092042 47 H 6.795243 4.715253 3.510891 2.171450 1.092338 48 H 5.800432 4.242330 2.824932 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734808 6.613601 5.702104 0.000000 20 C 3.596573 2.537499 1.474664 4.227521 0.000000 21 C 4.716915 3.034759 2.503538 3.719547 1.400268 22 C 5.972899 4.411618 3.775448 2.453530 2.420885 23 C 6.316393 5.202674 4.266706 1.435406 2.792115 24 C 5.538506 4.939370 3.764807 2.453736 2.421042 25 C 4.155909 3.756642 2.486861 3.720025 1.399890 26 C 3.866638 6.243096 5.748408 10.258322 6.749345 27 C 4.882131 7.240718 6.554641 10.497501 7.363609 28 C 6.137792 8.534612 7.908678 11.833262 8.745109 29 C 6.585749 8.991453 8.551198 12.879025 9.538982 30 C 5.874253 8.214319 7.955348 12.693647 9.079822 31 C 4.527881 6.848506 6.598275 11.451045 7.747303 32 H 6.813574 8.023747 7.121800 8.900348 7.202446 33 H 5.697524 7.608535 7.193661 11.236452 8.050531 34 H 2.451994 4.194219 3.174494 7.071591 3.771560 35 H 2.120071 4.267428 4.329170 9.789926 5.699107 36 H 3.489659 1.079783 2.208823 6.611449 2.940129 37 H 4.822887 2.753577 2.729250 4.584698 2.161173 38 H 6.859452 5.077066 4.648561 2.675461 3.403654 39 H 6.179936 5.875687 4.633372 2.675775 3.404002 40 H 3.778773 4.023058 2.686564 4.593502 2.150988 41 H 4.904003 7.143171 6.283055 9.739416 6.904940 42 H 7.650921 10.059255 9.629025 13.897628 10.610860 43 H 6.517909 8.773538 8.655002 13.585555 9.854564 44 H 3.355883 5.095238 4.950998 9.787872 6.059382 45 H 2.579860 3.931197 3.509406 8.030009 4.423697 46 H 2.771777 4.805574 4.202134 8.590127 5.102546 47 H 2.697382 4.501045 4.416680 9.468442 5.611653 48 H 3.440359 5.716462 5.412381 10.249354 6.538304 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407624 1.399709 0.000000 24 C 2.789328 2.426807 1.399167 0.000000 25 C 2.414456 2.789205 2.407532 1.386113 0.000000 26 C 8.005655 9.042149 8.997674 7.904395 6.702305 27 C 8.678452 9.580607 9.336974 8.131185 7.056144 28 C 10.061648 10.963883 10.697425 9.471464 8.420861 29 C 10.818098 11.820028 11.680416 10.509889 9.377772 30 C 10.293774 11.396276 11.419269 10.342837 9.121056 31 C 8.937335 10.064297 10.147514 9.121745 7.867536 32 H 7.960916 8.394900 8.119265 7.370304 6.881671 33 H 9.047372 10.006070 10.068955 9.184637 8.136961 34 H 5.091017 5.977801 5.817845 4.708871 3.526326 35 H 6.793422 8.061486 8.385649 7.534643 6.162422 36 H 2.942694 4.262054 5.272458 5.281621 4.281390 37 H 1.084388 2.133378 3.385671 3.873482 3.402043 38 H 2.146804 1.083858 2.157660 3.408604 3.873038 39 H 3.873302 3.408710 2.157100 1.083981 2.147618 40 H 3.395758 3.872757 3.390707 2.142399 1.083569 41 H 8.238450 9.025668 8.650108 7.391585 6.418396 42 H 11.896085 12.886860 12.719225 11.529041 10.418863 43 H 11.021547 12.176226 12.282552 11.252432 9.997901 44 H 6.996641 8.149040 8.469446 7.717675 6.493499 45 H 5.341914 6.429306 6.724819 6.024588 4.851944 46 H 6.461308 7.448448 7.318765 6.159113 4.927637 47 H 6.817013 7.974607 8.117450 7.144971 5.828582 48 H 7.843968 8.946072 8.937802 7.824395 6.542347 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385296 0.000000 29 C 2.825259 2.428923 1.384938 0.000000 30 C 2.443039 2.785959 2.380686 1.390393 0.000000 31 C 1.394890 2.378956 2.720463 2.394089 1.384321 32 H 5.558424 5.491065 6.267771 7.034869 7.088601 33 H 3.050892 3.546213 3.920971 3.901279 3.445831 34 H 3.196724 3.609197 4.993515 5.876998 5.634878 35 H 2.758583 4.040284 4.998809 5.055920 4.099670 36 H 7.296753 8.315917 9.604787 10.031279 9.209673 37 H 8.304452 9.117979 10.486828 11.128924 10.480265 38 H 10.013463 10.596739 11.980907 12.806938 12.337471 39 H 8.131379 8.173710 9.460893 10.592096 10.566681 40 H 5.897936 6.136982 7.479937 8.485706 8.319993 41 H 2.146070 1.081634 2.145963 3.402896 3.867486 42 H 3.908239 3.404925 2.147747 1.083161 2.162191 43 H 3.410148 3.868848 3.377211 2.162173 1.083381 44 H 2.753122 3.993516 4.929167 4.988496 4.059704 45 H 3.461375 4.469067 5.690019 6.121767 5.431189 46 H 3.332453 3.678454 4.770536 5.475907 5.248050 47 H 4.010070 4.742938 5.666534 5.989633 5.425110 48 H 2.668700 3.205899 3.956520 4.270607 3.875158 31 32 33 34 35 31 C 0.000000 32 H 6.398006 0.000000 33 H 2.983354 4.162814 0.000000 34 H 4.434693 5.028170 4.942216 0.000000 35 H 2.824026 7.125571 4.716765 3.490235 0.000000 36 H 7.846191 8.838011 8.537128 5.234491 5.212489 37 H 9.101629 8.418502 9.218571 5.621476 6.806389 38 H 10.990836 9.141413 10.837576 6.998506 8.928227 39 H 9.422098 7.418240 9.465266 4.995665 8.072084 40 H 7.124515 6.528532 7.565178 2.751944 5.623863 41 H 3.367035 5.153699 4.129934 3.169736 4.522751 42 H 3.386795 7.793016 4.663261 6.930432 6.063178 43 H 2.135623 7.881017 3.960676 6.556436 4.572383 44 H 2.822180 5.161143 2.695187 3.634001 2.562055 45 H 4.114052 4.606083 3.796269 2.540266 3.070557 46 H 4.258831 7.390802 6.181405 2.647029 3.061422 47 H 4.432369 8.587036 6.757961 3.887970 2.512282 48 H 3.076415 7.833050 5.641032 3.742138 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336662 0.000000 38 H 4.726913 2.457288 0.000000 39 H 6.291962 4.957423 4.303632 0.000000 40 H 4.747577 4.298187 4.956598 2.472026 0.000000 41 H 8.218904 8.789473 10.064108 7.331634 5.454552 42 H 11.095203 12.211991 13.878283 11.570463 9.507085 43 H 9.719862 11.124363 13.085669 11.528650 9.238329 44 H 5.985264 6.999982 8.945163 8.242447 6.076130 45 H 4.836651 5.447629 7.241238 6.599147 4.561825 46 H 5.816438 6.898834 8.475367 6.380331 4.040298 47 H 5.393030 7.007439 8.908401 7.555933 5.157748 48 H 6.714297 8.125755 9.936561 8.085345 5.699901 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476356 5.985468 4.539456 0.000000 45 H 4.538424 7.176941 6.087833 1.771891 0.000000 46 H 3.518113 6.435730 6.082439 4.762054 4.411709 47 H 4.911866 6.909024 6.005470 4.906281 4.853267 48 H 3.563981 5.171791 4.573278 4.423891 4.756470 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774686 1.771125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318840 0.0729692 0.0655497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4660551394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4235983892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000063 0.000054 -0.000014 Rot= 1.000000 -0.000001 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1331 711. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000000572 0.000002592 -0.000000143 2 9 0.000000996 0.000001271 0.000000541 3 9 -0.000000815 -0.000000951 -0.000001403 4 8 0.000000718 -0.000000087 -0.000001531 5 7 0.000001695 -0.000000729 -0.000000212 6 7 0.000000637 -0.000000146 -0.000002912 7 7 0.000003636 -0.000000748 0.000001091 8 7 -0.000001385 -0.000000271 0.000002427 9 7 -0.000000620 -0.000002618 -0.000001857 10 6 0.000002599 -0.000001912 -0.000001047 11 6 0.000000895 -0.000002588 0.000002338 12 6 0.000000190 0.000001650 -0.000000717 13 6 -0.000001417 -0.000000984 -0.000000654 14 6 0.000000033 0.000000206 0.000000465 15 6 -0.000000788 0.000003028 0.000001118 16 6 -0.000001004 0.000002151 0.000002403 17 6 -0.000000843 0.000001951 0.000000873 18 6 0.000003121 -0.000000043 -0.000003128 19 6 0.000002210 -0.000003690 -0.000002440 20 6 0.000001385 -0.000000491 -0.000000217 21 6 -0.000000333 -0.000001240 -0.000000060 22 6 0.000000381 -0.000000067 -0.000001181 23 6 -0.000000419 -0.000002205 -0.000000253 24 6 -0.000000552 -0.000001915 0.000000009 25 6 -0.000000932 0.000000449 -0.000000799 26 6 -0.000001441 0.000001407 -0.000000707 27 6 -0.000000980 -0.000000419 0.000000880 28 6 -0.000002682 0.000001221 -0.000000013 29 6 0.000000376 0.000000251 -0.000000635 30 6 -0.000000174 0.000000987 0.000002863 31 6 -0.000000130 0.000001544 0.000001497 32 1 0.000002655 -0.000002193 -0.000001280 33 1 0.000001769 -0.000000150 -0.000000118 34 1 -0.000000909 -0.000000927 0.000000645 35 1 -0.000000230 0.000001629 0.000001587 36 1 0.000000230 0.000001172 0.000001270 37 1 0.000000659 0.000000489 0.000000377 38 1 0.000000827 -0.000001031 -0.000000197 39 1 -0.000001065 -0.000002417 -0.000001526 40 1 -0.000001534 -0.000001158 -0.000000329 41 1 -0.000000872 -0.000001089 -0.000000592 42 1 -0.000001160 0.000000712 0.000000234 43 1 -0.000000336 0.000001964 0.000000829 44 1 0.000000925 0.000001127 0.000000967 45 1 0.000001666 0.000000198 0.000001096 46 1 -0.000002275 0.000001099 -0.000000282 47 1 -0.000002359 0.000001540 0.000000840 48 1 -0.000001774 0.000001433 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002254 RMS 0.000000600 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 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -2.63D-08 DEPred=-2.70D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.55D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00178 0.00300 0.00375 0.00465 Eigenvalues --- 0.00616 0.00759 0.00779 0.00915 0.01073 Eigenvalues --- 0.01344 0.01464 0.01630 0.01715 0.01851 Eigenvalues --- 0.01890 0.01974 0.02021 0.02067 0.02112 Eigenvalues --- 0.02160 0.02171 0.02204 0.02254 0.02305 Eigenvalues --- 0.02347 0.02407 0.02472 0.02510 0.02701 Eigenvalues --- 0.02927 0.03107 0.03793 0.04246 0.04470 Eigenvalues --- 0.04489 0.04808 0.04886 0.05061 0.05203 Eigenvalues --- 0.05410 0.05634 0.05969 0.06317 0.06678 Eigenvalues --- 0.07194 0.07622 0.07887 0.08460 0.10223 Eigenvalues --- 0.10803 0.11558 0.11968 0.12501 0.13304 Eigenvalues --- 0.13545 0.13854 0.14164 0.14457 0.14665 Eigenvalues --- 0.15000 0.15369 0.15593 0.15644 0.16242 Eigenvalues --- 0.16278 0.16991 0.18538 0.18813 0.19137 Eigenvalues --- 0.19650 0.20041 0.20212 0.20737 0.21691 Eigenvalues --- 0.21895 0.21962 0.22249 0.22472 0.23065 Eigenvalues --- 0.23604 0.24092 0.24532 0.24877 0.25543 Eigenvalues --- 0.26704 0.27703 0.28406 0.29154 0.29215 Eigenvalues --- 0.30211 0.31000 0.31241 0.32434 0.33607 Eigenvalues --- 0.33921 0.34091 0.34304 0.34500 0.34795 Eigenvalues --- 0.34881 0.35136 0.35167 0.35463 0.35515 Eigenvalues --- 0.35592 0.35642 0.35925 0.36078 0.36262 Eigenvalues --- 0.36421 0.36782 0.37157 0.37415 0.39033 Eigenvalues --- 0.39532 0.41200 0.41828 0.42180 0.42599 Eigenvalues --- 0.43705 0.44973 0.45283 0.45498 0.46942 Eigenvalues --- 0.47261 0.48541 0.48770 0.49343 0.49804 Eigenvalues --- 0.50439 0.51507 0.52091 0.53694 0.57054 Eigenvalues --- 0.58276 0.61360 1.24527 Eigenvalue 1 is 9.92D-07 Eigenvector: D68 D105 D64 D66 D67 1 0.23046 -0.22639 0.22508 0.22128 0.21206 D63 D65 D93 D13 D94 1 0.20668 0.20288 -0.17483 0.14502 -0.13923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-1.81887386D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.21004 0.00569 0.02007 0.33484 0.42936 Iteration 1 RMS(Cart)= 0.00008668 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 3.27524 0.00000 0.00000 0.00002 0.00002 3.27526 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 -0.00001 2.55972 R4 2.54167 0.00000 0.00000 0.00002 0.00002 2.54170 R5 2.65426 0.00000 0.00000 0.00000 0.00001 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 -0.00002 -0.00003 2.55560 R8 2.54001 0.00000 0.00000 -0.00001 -0.00001 2.53999 R9 2.73585 0.00000 0.00000 -0.00001 -0.00001 2.73584 R10 2.49457 0.00000 0.00000 -0.00001 -0.00001 2.49456 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49746 0.00000 0.00000 0.00002 0.00002 2.49748 R13 2.46230 0.00000 0.00000 -0.00002 -0.00002 2.46228 R14 2.60718 0.00000 -0.00001 0.00001 0.00001 2.60718 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93578 0.00000 0.00000 -0.00002 -0.00001 2.93576 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 -0.00003 -0.00003 2.95517 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 -0.00001 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71252 0.00000 0.00000 0.00001 0.00002 2.71254 R33 2.64612 0.00000 0.00000 -0.00001 -0.00001 2.64611 R34 2.64541 0.00000 0.00000 0.00000 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04919 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00001 0.00001 2.64405 R40 2.61937 0.00000 0.00000 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63382 0.00000 0.00000 -0.00001 -0.00001 2.63381 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00000 0.00000 -0.00001 -0.00002 2.61714 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 -0.00001 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00000 1.56337 A2 1.86042 0.00000 0.00000 0.00005 0.00005 1.86047 A3 1.91280 0.00000 0.00000 0.00002 0.00001 1.91281 A4 2.11321 0.00000 0.00000 0.00001 0.00001 2.11322 A5 2.25531 0.00000 0.00000 -0.00002 -0.00002 2.25529 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78843 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00887 0.00000 0.00000 0.00000 0.00000 2.00887 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92891 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 -0.00002 -0.00002 1.86044 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00004 0.00004 1.91792 A20 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89701 A21 1.91345 0.00000 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2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09582 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08531 0.00000 0.00000 0.00000 -0.00001 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09930 0.00000 0.00000 0.00001 0.00001 2.09931 A67 2.13974 0.00000 0.00000 -0.00001 -0.00001 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A70 2.08888 0.00000 0.00000 0.00001 0.00001 2.08889 A71 2.10127 0.00000 0.00000 -0.00001 0.00000 2.10126 A72 2.06883 0.00000 0.00000 -0.00001 -0.00001 2.06881 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00001 0.00001 2.13832 A75 2.06196 0.00000 0.00000 -0.00001 -0.00002 2.06194 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 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-0.00006 -0.00005 3.13168 D122 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 -0.00006 -0.00006 -0.00880 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-2.739453D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992753 7.928484 6.678020 2 9 0 -2.006058 10.812863 2.835774 3 9 0 2.412814 9.468047 0.000634 4 8 0 1.072995 8.393380 4.472292 5 7 0 1.117065 11.170585 5.083919 6 7 0 2.152853 10.907559 5.912682 7 7 0 2.697763 12.553221 4.460799 8 7 0 -0.511509 7.358093 6.486424 9 7 0 3.790026 4.280616 11.977730 10 6 0 3.071540 11.761213 5.500546 11 6 0 1.462028 12.147035 4.227081 12 6 0 -0.104735 10.396409 5.145720 13 6 0 -0.064344 9.169176 4.194009 14 6 0 -1.365252 8.319938 4.372677 15 6 0 -1.374259 7.104794 3.433981 16 6 0 -1.499502 7.859719 5.800851 17 6 0 -2.209149 7.236021 8.041060 18 6 0 -0.890965 7.007005 7.765571 19 6 0 2.997931 4.743071 11.267767 20 6 0 0.109622 6.428452 8.681404 21 6 0 -0.108216 6.397939 10.064282 22 6 0 0.833040 5.842840 10.916225 23 6 0 2.017485 5.315109 10.389183 24 6 0 2.250995 5.347707 9.010021 25 6 0 1.300273 5.901679 8.167069 26 6 0 0.062979 9.652281 2.751879 27 6 0 1.188453 9.324862 1.997785 28 6 0 1.313921 9.798772 0.702132 29 6 0 0.353905 10.599462 0.106065 30 6 0 -0.774587 10.932238 0.846990 31 6 0 -0.898473 10.457768 2.141542 32 1 0 4.043207 11.818821 5.970417 33 1 0 0.791241 12.526628 3.469860 34 1 0 0.903522 7.945404 5.320779 35 1 0 -2.219678 8.957755 4.136440 36 1 0 -2.757628 7.022620 8.946355 37 1 0 -1.011190 6.825242 10.486117 38 1 0 0.658590 5.824731 11.985800 39 1 0 3.169450 4.938881 8.604657 40 1 0 1.474846 5.923179 7.097874 41 1 0 1.961508 8.704566 2.430861 42 1 0 0.486471 10.952709 -0.909257 43 1 0 -1.557699 11.555621 0.432444 44 1 0 -0.946383 11.045138 4.901491 45 1 0 -0.209530 10.061869 6.178130 46 1 0 -0.495374 6.482440 3.615061 47 1 0 -2.271112 6.503826 3.600394 48 1 0 -1.365492 7.427239 2.390422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904698 0.000000 3 F 8.727995 5.419685 0.000000 4 O 4.648836 4.244132 4.790172 0.000000 5 N 5.472018 3.864714 5.515197 2.844099 0.000000 6 N 5.994822 5.174250 6.090327 3.092233 1.352363 7 N 7.660694 5.272142 5.430706 4.465901 2.190563 8 N 2.553160 5.243697 7.420853 2.763911 4.376571 9 N 9.348794 12.642792 13.124671 8.979348 10.106484 10 C 7.269932 5.812261 5.995128 4.048924 2.083841 11 C 6.606689 3.967792 5.093508 3.781719 1.344107 12 C 4.096248 3.020647 5.802742 2.419231 1.447744 13 C 4.035494 2.883879 4.879552 1.404579 2.488635 14 C 2.848966 2.997896 5.891239 2.441386 3.846291 15 C 3.717765 3.808779 5.631586 2.954251 5.045756 16 C 1.733191 4.215369 7.178821 2.944080 4.280450 17 C 1.717969 6.319022 9.539022 4.984783 5.940469 18 C 2.539567 6.326996 8.790104 4.077360 5.344047 19 C 8.191516 11.531729 12.231764 7.950385 9.115403 20 C 3.986022 7.607269 9.481540 4.744013 6.036942 21 C 4.704242 8.680131 10.819342 6.053709 7.005960 22 C 6.078568 9.902287 11.609821 6.934487 7.904514 23 C 6.760543 10.171931 11.194871 6.736276 7.952558 24 C 6.292498 9.279641 9.908201 5.590599 7.113788 25 C 4.975468 7.967074 8.980390 4.462243 6.107434 26 C 5.265316 2.373795 3.622847 2.358979 2.975694 27 C 6.429382 3.622329 2.346951 2.646540 3.596667 28 C 7.599780 4.074687 1.345007 4.030791 4.595725 29 C 7.843777 3.614730 2.351664 4.944474 5.068296 30 C 6.924140 2.342228 3.608283 4.796058 4.646152 31 C 5.600260 1.354545 4.065423 3.685211 3.637044 32 H 8.070945 6.887056 6.619866 4.774953 3.125443 33 H 6.764158 3.341248 4.901015 4.262393 2.133120 34 H 4.125936 4.781550 5.735882 0.974338 3.240910 35 H 2.848977 2.275696 6.230993 3.357531 4.114388 36 H 2.453817 7.229799 10.617887 6.047305 6.865659 37 H 4.432306 8.684390 11.342556 6.555073 7.252256 38 H 6.777212 10.756615 12.648923 7.951257 8.742100 39 H 7.114942 9.724688 9.752695 5.779717 7.445940 40 H 4.914974 7.361466 7.988535 3.627266 5.631989 41 H 6.571558 4.511147 2.587003 2.248051 3.719281 42 H 8.877933 4.500834 2.596714 5.987924 6.030197 43 H 7.363608 2.555134 4.506596 5.765474 5.379483 44 H 4.130039 2.333248 6.147342 3.360643 2.075291 45 H 3.542252 3.868184 6.737268 2.708987 2.046070 46 H 4.208285 4.652098 5.516838 2.616547 5.170707 47 H 3.467304 4.384369 6.609391 3.938740 5.954766 48 H 4.613321 3.474350 4.914426 3.348706 5.237428 6 7 8 9 10 6 N 0.000000 7 N 2.261215 0.000000 8 N 4.475121 6.433656 0.000000 9 N 9.131348 11.230907 7.624205 0.000000 10 C 1.320064 1.359433 5.761742 9.921162 0.000000 11 C 2.203358 1.321609 5.650968 11.285950 2.088325 12 C 2.438485 3.602075 3.345791 9.962351 3.475244 13 C 3.300268 4.376319 2.955529 9.966971 4.273110 14 C 4.630816 5.868265 2.474257 10.036425 5.727093 15 C 5.748521 6.879031 3.182123 10.375040 6.761513 16 C 4.758312 6.437525 1.302985 8.884983 6.017165 17 C 6.085823 8.072711 2.305163 7.760276 7.403868 18 C 5.283213 7.386541 1.379661 6.862008 6.590469 19 C 8.209263 10.364524 6.481956 1.159882 9.084084 20 C 5.648275 7.875580 2.463325 5.387424 6.879619 21 C 6.533366 8.784077 3.726339 4.831214 7.726787 22 C 7.240769 9.496258 4.871031 3.508718 8.328722 23 C 7.164697 9.380766 5.079480 2.595296 8.158557 24 C 6.365146 8.533138 4.247543 3.509216 7.356818 25 C 5.555897 7.741603 2.868495 4.831961 6.676966 26 C 3.991737 4.275271 4.420426 11.307607 4.588486 27 C 4.331444 4.332061 5.187093 11.480936 4.663814 28 C 5.392870 4.861028 6.538131 12.795321 5.474046 29 C 6.086701 5.317382 7.208634 13.880604 6.151067 30 C 5.850790 5.267297 6.681837 13.746750 6.093889 31 C 4.871796 4.764744 5.351236 12.525566 5.361239 32 H 2.099326 2.151397 6.396077 9.642429 1.080848 33 H 3.231524 2.148835 6.124588 12.221836 3.147906 34 H 3.268874 5.019048 1.925091 8.128811 4.392382 35 H 5.106447 6.100312 3.316502 10.930599 6.141430 36 H 6.957639 8.970454 3.347962 7.718782 8.264809 37 H 6.898752 9.103324 4.065852 5.634865 8.117168 38 H 8.059201 10.298370 5.827818 3.491454 9.117163 39 H 6.626108 8.681717 4.887633 3.492284 7.495952 40 H 5.168019 7.239278 2.525560 5.645447 6.259675 41 H 4.124665 4.413033 4.937246 10.679771 4.471938 42 H 7.022657 6.024031 8.283316 14.883034 6.958580 43 H 6.649901 5.944056 7.440728 14.656653 6.867153 44 H 3.262927 3.968415 4.036761 10.874994 4.124965 45 H 2.523194 4.196238 2.738000 9.113434 3.756636 46 H 5.645692 6.911279 3.001958 9.651264 6.644048 47 H 6.656651 7.875607 3.486423 10.576380 7.732699 48 H 6.074347 6.860917 4.184651 11.331244 6.938549 11 12 13 14 15 11 C 0.000000 12 C 2.522565 0.000000 13 C 3.346423 1.553539 0.000000 14 C 4.760397 2.549163 1.563806 0.000000 15 C 5.839326 3.921284 2.560311 1.535515 0.000000 16 C 5.443206 2.968058 2.521171 1.506488 2.487503 17 C 7.220944 4.774893 4.810102 3.917151 4.683955 18 C 6.669137 4.355438 4.256095 3.668851 4.359565 19 C 10.331938 8.891919 8.888532 8.909187 9.276960 20 C 7.373749 5.318994 5.261041 4.931338 5.494978 21 C 8.342102 6.338771 6.491671 6.137474 6.787002 22 C 9.213205 7.410341 7.553675 7.333930 7.902447 23 C 9.217116 7.603771 7.587360 7.527964 7.942401 24 C 8.350439 6.780241 6.569505 6.589109 6.879101 25 C 7.386077 5.595105 5.322023 5.229762 5.568010 26 C 3.218284 2.512434 1.526217 2.538103 3.003433 27 C 3.606835 3.567918 2.533207 3.629241 3.682235 28 C 4.238106 4.702683 3.806470 4.778893 4.684744 29 C 4.539349 5.064553 4.351084 5.133781 5.125844 30 C 4.231217 4.383480 3.849074 4.427580 4.658483 31 C 3.574222 3.107872 2.562978 3.125086 3.624804 32 H 3.132001 4.461928 5.200790 6.636745 7.616068 33 H 1.080477 2.854665 3.539618 4.812669 5.838404 34 H 4.377420 2.656060 1.924576 2.487269 3.074884 35 H 4.871825 2.749792 2.166444 1.092091 2.154448 36 H 8.144733 5.732811 5.869095 4.953815 5.683901 37 H 8.579849 6.488046 6.780942 6.303461 7.067007 38 H 10.040655 8.262542 8.509992 8.263270 8.882828 39 H 8.604414 7.243559 6.914235 7.064327 7.216118 40 H 6.854050 5.129890 4.619311 4.608395 4.789334 41 H 3.914905 3.808169 2.725551 3.871165 3.833127 42 H 5.362844 6.109151 5.433940 6.185400 6.093642 43 H 4.885468 5.066542 4.698361 5.102168 5.371475 44 H 2.733028 1.090353 2.190378 2.807457 4.226462 45 H 3.308869 1.090308 2.180531 2.762187 4.198957 46 H 6.024419 4.220743 2.782000 2.169578 1.092041 47 H 6.795210 4.715233 3.510883 2.171466 1.092337 48 H 5.800401 4.242304 2.824935 2.173993 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431282 0.000000 18 C 2.226558 1.365998 0.000000 19 C 7.734828 6.613632 5.702131 0.000000 20 C 3.596580 2.537500 1.474669 4.227543 0.000000 21 C 4.716918 3.034753 2.503544 3.719559 1.400262 22 C 5.972906 4.411626 3.775460 2.453534 2.420889 23 C 6.316409 5.202693 4.266724 1.435414 2.792129 24 C 5.538520 4.939382 3.764816 2.453756 2.421049 25 C 4.155918 3.756646 2.486860 3.720046 1.399886 26 C 3.866634 6.243101 5.748443 10.258393 6.749408 27 C 4.882116 7.240727 6.554677 10.497599 7.363683 28 C 6.137770 8.534611 7.908708 11.833370 8.745180 29 C 6.585734 8.991447 8.551226 12.879122 9.539048 30 C 5.874233 8.214295 7.955360 12.693711 9.079866 31 C 4.527873 6.848491 6.598297 11.451101 7.747350 32 H 6.813579 8.023813 7.121952 8.900604 7.202681 33 H 5.697461 7.608465 7.193691 11.236574 8.050624 34 H 2.452007 4.194267 3.174553 7.071645 3.771634 35 H 2.120047 4.267380 4.329144 9.789935 5.699097 36 H 3.489672 1.079782 2.208829 6.611487 2.940129 37 H 4.822894 2.753570 2.729261 4.584699 2.161168 38 H 6.859455 5.077070 4.648572 2.675459 3.403656 39 H 6.179946 5.875697 4.633376 2.675801 3.404007 40 H 3.778783 4.023055 2.686551 4.593523 2.150978 41 H 4.903998 7.143202 6.283108 9.739534 6.905032 42 H 7.650897 10.059240 9.629046 13.897732 10.610923 43 H 6.517889 8.773504 8.655010 13.585611 9.854601 44 H 3.355844 5.095179 4.951015 9.787908 6.059429 45 H 2.579890 3.931209 3.509489 8.030058 4.423794 46 H 2.771795 4.805660 4.202188 8.590255 5.102623 47 H 2.697377 4.501051 4.416638 9.468457 5.611616 48 H 3.440353 5.716471 5.412393 10.249463 6.538348 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407630 1.399708 0.000000 24 C 2.789324 2.426801 1.399170 0.000000 25 C 2.414442 2.789198 2.407539 1.386118 0.000000 26 C 8.005703 9.042200 8.997753 7.904499 6.702403 27 C 8.678513 9.580677 9.337075 8.131310 7.056256 28 C 10.061709 10.963957 10.697532 9.471595 8.420975 29 C 10.818152 11.820092 11.680513 10.510010 9.377876 30 C 10.293803 11.396313 11.419337 10.342930 9.121137 31 C 8.937366 10.064331 10.147577 9.121835 7.867618 32 H 7.961155 8.395150 8.119564 7.370653 6.881972 33 H 9.047444 10.006154 10.069097 9.184833 8.137127 34 H 5.091079 5.977856 5.817911 4.708951 3.526414 35 H 6.793396 8.061468 8.385655 7.534663 6.162437 36 H 2.942681 4.262062 5.272480 5.281637 4.281397 37 H 1.084387 2.133376 3.385671 3.873476 3.402031 38 H 2.146809 1.083859 2.157660 3.408602 3.873033 39 H 3.873299 3.408709 2.157105 1.083983 2.147623 40 H 3.395741 3.872748 3.390711 2.142401 1.083567 41 H 8.238531 9.025759 8.650228 7.391729 6.418528 42 H 11.896139 12.886927 12.719327 11.529165 10.418967 43 H 11.021569 12.176255 12.282613 11.252518 9.997975 44 H 6.996670 8.149067 8.469505 7.717769 6.493585 45 H 5.341986 6.429363 6.724901 6.024708 4.852068 46 H 6.461383 7.448541 7.318869 6.159200 4.927718 47 H 6.816977 7.974588 8.117436 7.144937 5.828542 48 H 7.844000 8.946127 8.937886 7.824482 6.542423 26 27 28 29 30 26 C 0.000000 27 C 1.393755 0.000000 28 C 2.405781 1.385298 0.000000 29 C 2.825265 2.428926 1.384930 0.000000 30 C 2.443033 2.785950 2.380672 1.390397 0.000000 31 C 1.394887 2.378950 2.720454 2.394096 1.384318 32 H 5.558336 5.491016 6.267729 7.034800 7.088489 33 H 3.050857 3.546278 3.921060 3.901326 3.445772 34 H 3.196746 3.609207 4.993526 5.877018 5.634893 35 H 2.758605 4.040293 4.998811 5.055933 4.099678 36 H 7.296744 8.315918 9.604778 10.031259 9.209630 37 H 8.304482 9.118021 10.486867 11.128957 10.480275 38 H 10.013500 10.596797 11.980969 12.806990 12.337492 39 H 8.131501 8.173857 9.461048 10.592239 10.566795 40 H 5.898071 6.137131 7.480082 8.485842 8.320107 41 H 2.146073 1.081636 2.145964 3.402895 3.867479 42 H 3.908244 3.404931 2.147747 1.083160 2.162195 43 H 3.410144 3.868841 3.377196 2.162174 1.083383 44 H 2.753124 3.993542 4.929201 4.988535 4.059709 45 H 3.461390 4.469096 5.690051 6.121800 5.431196 46 H 3.332377 3.678345 4.770405 5.475783 5.247941 47 H 4.010078 4.742909 5.666485 5.989598 5.425095 48 H 2.668706 3.205896 3.956481 4.270551 3.875096 31 32 33 34 35 31 C 0.000000 32 H 6.397886 0.000000 33 H 2.983244 4.162818 0.000000 34 H 4.434716 5.028222 4.942279 0.000000 35 H 2.824047 7.125511 4.716654 3.490256 0.000000 36 H 7.846157 8.838049 8.537012 5.234535 5.212429 37 H 9.101641 8.418688 9.218591 5.621530 6.806354 38 H 10.990855 9.141640 10.837631 6.998554 8.928197 39 H 9.422206 7.418642 9.465512 4.995745 8.072113 40 H 7.124631 6.528877 7.565404 2.752067 5.623899 41 H 3.367034 5.153689 4.130036 3.169746 4.522767 42 H 3.386799 7.792973 4.663343 6.930451 6.063179 43 H 2.135621 7.880899 3.960590 6.556454 4.572386 44 H 2.822165 5.161123 2.695128 3.634048 2.561983 45 H 4.114052 4.606061 3.796223 2.540347 3.070547 46 H 4.258754 7.390763 6.181317 2.647007 3.061412 47 H 4.432386 8.587014 6.757898 3.887952 2.512321 48 H 3.076386 7.833031 5.640962 3.742180 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726913 2.457282 0.000000 39 H 6.291977 4.957418 4.303635 0.000000 40 H 4.747577 4.298172 4.956591 2.472028 0.000000 41 H 8.218933 8.789536 10.064189 7.331798 5.454719 42 H 11.095173 12.212023 13.878338 11.570612 9.507218 43 H 9.719805 11.124365 13.085682 11.528758 9.238435 44 H 5.985165 6.999984 8.945168 8.242566 6.076258 45 H 4.836621 5.447675 7.241270 6.599284 4.561996 46 H 5.816552 6.898912 8.475463 6.380406 4.040361 47 H 5.393065 7.007417 8.908387 7.555886 5.157685 48 H 6.714315 8.125775 9.936610 8.085441 5.699984 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950455 2.518391 0.000000 44 H 4.476396 5.985515 4.539458 0.000000 45 H 4.538470 7.176982 6.087837 1.771886 0.000000 46 H 3.518018 6.435587 6.082332 4.761988 4.411728 47 H 4.911837 6.908963 6.005456 4.906249 4.853299 48 H 3.564005 5.171709 4.573200 4.423835 4.756496 46 47 48 46 H 0.000000 47 H 1.775927 0.000000 48 H 1.774681 1.771122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318869 0.0729676 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4631951116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4207383981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000007 0.000010 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3671 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 -0.000000136 0.000004202 0.000000560 2 9 -0.000003757 0.000000234 -0.000001172 3 9 -0.000008559 0.000000630 0.000002891 4 8 0.000003241 0.000002106 -0.000003618 5 7 -0.000008253 0.000004046 -0.000002964 6 7 0.000005220 -0.000006369 0.000002082 7 7 -0.000004417 -0.000002354 -0.000004670 8 7 0.000010298 0.000000312 0.000008665 9 7 -0.000001781 0.000000914 -0.000005410 10 6 0.000007435 0.000001869 0.000000105 11 6 0.000013444 0.000002297 -0.000001178 12 6 0.000001090 0.000002668 0.000004775 13 6 0.000002735 -0.000001696 0.000004440 14 6 -0.000004071 -0.000006625 0.000002575 15 6 -0.000000341 0.000000757 -0.000001643 16 6 -0.000013900 0.000000469 0.000002429 17 6 0.000004253 0.000003646 -0.000004078 18 6 -0.000000868 0.000000005 -0.000000481 19 6 -0.000003022 -0.000008613 -0.000002808 20 6 -0.000000095 -0.000001323 -0.000005681 21 6 0.000003461 0.000002267 0.000008008 22 6 -0.000003391 -0.000000110 -0.000002191 23 6 0.000004177 -0.000000279 -0.000001205 24 6 -0.000001450 0.000001045 -0.000000415 25 6 0.000002840 -0.000007588 0.000000358 26 6 -0.000002080 -0.000003059 0.000000967 27 6 0.000000996 -0.000001666 -0.000000850 28 6 0.000011893 -0.000003500 -0.000002202 29 6 -0.000007392 0.000000583 0.000001720 30 6 -0.000002215 0.000002914 -0.000002282 31 6 0.000003064 0.000004615 0.000002456 32 1 0.000003252 -0.000001445 0.000000189 33 1 0.000002705 0.000000772 0.000002934 34 1 -0.000005492 0.000001744 -0.000000492 35 1 -0.000001649 0.000003815 -0.000001328 36 1 -0.000000372 -0.000000279 0.000001554 37 1 -0.000000958 -0.000000453 0.000000496 38 1 0.000000944 -0.000000372 -0.000001291 39 1 -0.000001417 -0.000001099 -0.000001082 40 1 0.000000219 0.000000287 -0.000001860 41 1 -0.000002085 -0.000000550 -0.000000702 42 1 -0.000000220 0.000001717 0.000000262 43 1 0.000000597 0.000002027 0.000001846 44 1 0.000001963 0.000000849 0.000000633 45 1 0.000000220 -0.000004099 -0.000001379 46 1 -0.000001426 0.000000077 -0.000000331 47 1 -0.000002990 0.000003136 0.000002146 48 1 -0.000001712 0.000001473 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013900 RMS 0.000003695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010037 RMS 0.000002297 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 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 3.41D-09 DEPred=-2.74D-10 R=-1.25D+01 Trust test=-1.25D+01 RLast= 5.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00187 0.00278 0.00334 0.00481 Eigenvalues --- 0.00526 0.00757 0.00775 0.00891 0.01035 Eigenvalues --- 0.01318 0.01388 0.01585 0.01642 0.01852 Eigenvalues --- 0.01968 0.01977 0.02006 0.02030 0.02075 Eigenvalues --- 0.02140 0.02175 0.02193 0.02247 0.02296 Eigenvalues --- 0.02358 0.02390 0.02466 0.02587 0.02704 Eigenvalues --- 0.02860 0.03097 0.03673 0.03920 0.04378 Eigenvalues --- 0.04705 0.04894 0.04949 0.05128 0.05255 Eigenvalues --- 0.05365 0.05540 0.06199 0.06405 0.06701 Eigenvalues --- 0.07250 0.07502 0.07792 0.08438 0.09266 Eigenvalues --- 0.10959 0.11493 0.11896 0.12808 0.13280 Eigenvalues --- 0.13556 0.13906 0.14211 0.14410 0.14620 Eigenvalues --- 0.15015 0.15403 0.15603 0.15827 0.16188 Eigenvalues --- 0.16292 0.17273 0.17824 0.18659 0.19249 Eigenvalues --- 0.19432 0.19945 0.20116 0.20780 0.21008 Eigenvalues --- 0.21888 0.21961 0.22269 0.22389 0.22768 Eigenvalues --- 0.23668 0.23878 0.24164 0.24783 0.24863 Eigenvalues --- 0.25835 0.27118 0.27776 0.28896 0.29117 Eigenvalues --- 0.30476 0.30986 0.31359 0.32350 0.33293 Eigenvalues --- 0.33707 0.33969 0.34384 0.34597 0.34716 Eigenvalues --- 0.34976 0.35109 0.35155 0.35359 0.35513 Eigenvalues --- 0.35593 0.35639 0.35838 0.36017 0.36185 Eigenvalues --- 0.36357 0.36759 0.37365 0.37674 0.38490 Eigenvalues --- 0.39674 0.41257 0.41782 0.42169 0.43042 Eigenvalues --- 0.43491 0.44569 0.45205 0.45488 0.46954 Eigenvalues --- 0.47291 0.48749 0.48932 0.49518 0.49675 Eigenvalues --- 0.50341 0.51749 0.52112 0.53943 0.57337 Eigenvalues --- 0.58600 0.61798 1.24705 Eigenvalue 1 is 9.88D-06 Eigenvector: D37 D38 D94 D36 D73 1 -0.20847 -0.19852 0.18324 -0.18202 0.17538 D72 D76 D34 D35 D31 1 0.17089 -0.16404 -0.16272 -0.15278 -0.15023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-2.58452483D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02951 0.42126 0.00098 -0.01836 0.56661 Iteration 1 RMS(Cart)= 0.00013382 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 3.27526 0.00000 -0.00002 0.00000 -0.00002 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00001 0.00000 0.00000 2.55972 R4 2.54170 -0.00001 -0.00002 0.00000 -0.00002 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84123 0.00000 0.00000 0.00001 0.00001 1.84124 R7 2.55560 0.00001 0.00002 0.00000 0.00002 2.55562 R8 2.53999 0.00001 0.00001 -0.00001 0.00000 2.54000 R9 2.73584 0.00001 0.00001 -0.00001 0.00000 2.73584 R10 2.49456 0.00001 0.00001 0.00000 0.00001 2.49457 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49748 -0.00001 -0.00002 0.00000 -0.00002 2.49746 R13 2.46228 0.00001 0.00002 0.00001 0.00002 2.46231 R14 2.60718 -0.00001 -0.00001 0.00000 -0.00001 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93576 0.00000 0.00002 0.00000 0.00002 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95517 0.00001 0.00003 -0.00001 0.00002 2.95518 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 -0.00001 0.00000 -0.00001 2.78671 R32 2.71254 -0.00001 -0.00001 0.00000 -0.00001 2.71253 R33 2.64611 0.00000 0.00001 0.00001 0.00002 2.64613 R34 2.64540 0.00000 0.00001 0.00000 0.00001 2.64541 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04919 0.00000 0.00000 0.00000 0.00001 2.04920 R37 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64405 0.00000 0.00000 0.00000 -0.00001 2.64404 R40 2.61938 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00001 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61714 0.00001 0.00001 0.00000 0.00002 2.61716 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00001 0.00000 0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56337 0.00000 -0.00001 -0.00001 -0.00001 1.56336 A2 1.86047 -0.00001 -0.00005 0.00000 -0.00005 1.86042 A3 1.91281 -0.00001 -0.00002 0.00000 -0.00002 1.91279 A4 2.11322 0.00000 -0.00001 -0.00001 -0.00002 2.11320 A5 2.25529 0.00001 0.00002 0.00001 0.00004 2.25533 A6 1.78843 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78573 0.00000 0.00000 0.00000 0.00001 1.78574 A8 1.95762 0.00000 -0.00001 0.00000 -0.00001 1.95760 A9 2.00887 0.00000 0.00000 -0.00001 -0.00002 2.00885 A10 2.12279 0.00000 0.00000 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92891 0.00000 0.00001 0.00000 0.00002 1.92893 A13 2.14438 0.00000 -0.00001 -0.00001 -0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 0.00000 2.20986 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86044 0.00000 0.00002 0.00000 0.00002 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91792 -0.00001 -0.00004 0.00001 -0.00003 1.91789 A20 1.89701 0.00000 0.00001 -0.00001 0.00000 1.89702 A21 1.91346 0.00000 -0.00001 0.00001 -0.00001 1.91346 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91492 0.00000 0.00002 -0.00001 0.00001 1.91493 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90813 A26 1.92757 0.00000 -0.00001 0.00001 0.00001 1.92758 A27 1.94420 0.00000 0.00000 -0.00001 -0.00001 1.94419 A28 1.92660 0.00000 0.00000 -0.00001 -0.00001 1.92659 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A31 1.90218 0.00000 -0.00001 0.00001 0.00000 1.90218 A32 1.88995 0.00000 0.00002 0.00000 0.00002 1.88998 A33 1.92294 0.00000 0.00001 0.00000 0.00001 1.92294 A34 1.92523 0.00000 -0.00002 0.00000 -0.00003 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00001 1.89079 A39 1.98479 0.00000 0.00001 0.00001 0.00001 1.98480 A40 2.14653 0.00000 0.00002 0.00000 0.00002 2.14655 A41 2.15177 -0.00001 -0.00003 -0.00001 -0.00004 2.15174 A42 1.92594 0.00000 0.00001 0.00001 0.00002 1.92595 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24737 0.00000 -0.00001 0.00000 0.00000 2.24737 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11335 0.00000 -0.00001 0.00000 -0.00001 2.11334 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07941 0.00000 0.00001 -0.00001 0.00000 2.07941 A51 2.10629 0.00000 -0.00001 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07641 0.00000 0.00001 0.00000 0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09183 0.00000 0.00001 0.00001 0.00002 2.09185 A58 2.09280 0.00000 -0.00002 0.00000 -0.00002 2.09278 A59 2.09855 0.00000 0.00001 0.00000 0.00000 2.09855 A60 2.08781 0.00000 0.00000 0.00001 0.00001 2.08781 A61 2.09582 0.00000 0.00000 0.00000 -0.00001 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10636 0.00000 -0.00001 0.00000 -0.00001 2.10635 A64 2.08530 0.00000 0.00001 0.00000 0.00001 2.08531 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09931 0.00000 -0.00001 -0.00001 -0.00002 2.09929 A67 2.13973 0.00000 0.00001 0.00001 0.00002 2.13975 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 -0.00001 0.00000 -0.00001 2.08888 A71 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06881 0.00000 0.00001 0.00000 0.00001 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13832 0.00000 -0.00001 0.00000 -0.00001 2.13830 A75 2.06194 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10267 0.00000 -0.00001 0.00000 -0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 -0.00001 0.00000 -0.00001 2.08166 A79 2.11822 0.00000 0.00001 0.00000 0.00001 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08372 0.00000 0.00001 0.00000 0.00001 2.08373 A82 2.05173 0.00000 -0.00001 0.00000 -0.00001 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 0.00003 -0.00001 0.00002 3.14156 A85 3.14187 0.00000 -0.00005 0.00000 -0.00005 3.14182 D1 0.00031 0.00000 -0.00003 0.00000 -0.00003 0.00028 D2 3.12760 0.00000 -0.00002 -0.00001 -0.00002 3.12758 D3 0.00804 0.00000 0.00001 0.00001 0.00002 0.00806 D4 -3.11322 0.00000 0.00006 0.00000 0.00006 -3.11316 D5 1.26612 0.00000 -0.00001 -0.00001 -0.00002 1.26610 D6 -0.84717 0.00000 -0.00003 0.00000 -0.00003 -0.84720 D7 -2.94830 0.00000 -0.00002 -0.00001 -0.00003 -2.94833 D8 0.00501 0.00000 0.00002 0.00001 0.00003 0.00503 D9 3.08679 0.00000 -0.00003 0.00002 0.00000 3.08678 D10 -0.00599 0.00000 -0.00001 -0.00001 -0.00003 -0.00601 D11 -3.13998 0.00000 0.00004 -0.00002 0.00002 -3.13995 D12 -3.08145 0.00000 0.00004 -0.00003 0.00001 -3.08144 D13 0.06775 0.00000 0.00009 -0.00003 0.00006 0.06781 D14 -1.58166 0.00000 0.00003 -0.00002 0.00000 -1.58166 D15 2.55994 0.00000 0.00001 -0.00002 0.00000 2.55994 D16 0.51634 0.00000 -0.00001 -0.00001 -0.00002 0.51632 D17 1.48718 0.00000 -0.00003 -0.00001 -0.00004 1.48714 D18 -0.65440 0.00000 -0.00004 0.00000 -0.00004 -0.65445 D19 -2.69801 0.00000 -0.00007 0.00001 -0.00006 -2.69806 D20 -0.00259 0.00000 -0.00002 0.00000 -0.00002 -0.00261 D21 3.13202 0.00000 -0.00003 0.00000 -0.00004 3.13199 D22 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D23 -3.13531 0.00000 0.00003 0.00000 0.00002 -3.13529 D24 0.00404 0.00000 0.00000 0.00001 0.00001 0.00406 D25 3.13768 0.00000 -0.00005 0.00001 -0.00004 3.13764 D26 -0.00860 0.00000 0.00004 -0.00001 0.00004 -0.00856 D27 -3.13584 0.00000 0.00003 0.00000 0.00003 -3.13581 D28 0.01520 0.00000 -0.00003 0.00001 -0.00002 0.01518 D29 -3.13621 0.00000 -0.00005 -0.00001 -0.00006 -3.13628 D30 0.95381 0.00000 -0.00004 -0.00005 -0.00008 0.95372 D31 3.07585 0.00000 -0.00003 -0.00005 -0.00008 3.07577 D32 -1.09101 0.00000 -0.00003 -0.00004 -0.00007 -1.09108 D33 3.07770 0.00000 -0.00003 -0.00005 -0.00007 3.07763 D34 -1.08344 0.00000 -0.00002 -0.00005 -0.00007 -1.08351 D35 1.03288 0.00000 -0.00002 -0.00004 -0.00006 1.03282 D36 -1.11035 0.00000 -0.00004 -0.00005 -0.00009 -1.11044 D37 1.01170 0.00000 -0.00003 -0.00005 -0.00009 1.01161 D38 3.12802 0.00000 -0.00003 -0.00005 -0.00008 3.12794 D39 -1.04275 0.00000 0.00001 -0.00001 0.00000 -1.04275 D40 1.08904 0.00000 0.00001 -0.00001 0.00000 1.08905 D41 -3.13102 0.00000 0.00003 -0.00001 0.00002 -3.13100 D42 3.12801 0.00000 0.00002 -0.00001 0.00000 3.12801 D43 -1.02338 0.00000 0.00002 -0.00001 0.00001 -1.02338 D44 1.03974 0.00000 0.00004 -0.00002 0.00002 1.03976 D45 1.02343 0.00000 0.00001 -0.00001 0.00000 1.02343 D46 -3.12796 0.00000 0.00001 -0.00001 0.00000 -3.12796 D47 -1.06484 0.00000 0.00003 -0.00001 0.00002 -1.06482 D48 -0.02856 0.00000 -0.00004 -0.00001 -0.00005 -0.02861 D49 -3.13842 0.00000 0.00001 -0.00001 0.00000 -3.13842 D50 2.04366 0.00000 -0.00005 -0.00001 -0.00006 2.04360 D51 -1.06620 0.00000 -0.00001 0.00000 -0.00001 -1.06621 D52 -2.13089 0.00000 -0.00004 -0.00002 -0.00005 -2.13094 D53 1.04244 0.00000 0.00001 -0.00001 0.00000 1.04244 D54 1.00720 0.00000 0.00005 -0.00001 0.00003 1.00723 D55 3.10361 0.00000 0.00005 -0.00001 0.00003 3.10365 D56 -1.08915 0.00000 0.00004 -0.00001 0.00003 -1.08913 D57 -1.13139 0.00000 0.00005 0.00000 0.00005 -1.13134 D58 0.96502 0.00000 0.00005 0.00000 0.00004 0.96507 D59 3.05544 0.00000 0.00004 0.00000 0.00004 3.05548 D60 3.08520 0.00000 0.00002 -0.00001 0.00001 3.08521 D61 -1.10158 0.00000 0.00002 -0.00001 0.00001 -1.10157 D62 0.98884 0.00000 0.00001 -0.00001 0.00000 0.98884 D63 2.36955 0.00000 0.00010 0.00001 0.00011 2.36965 D64 -0.78771 0.00000 0.00011 0.00001 0.00012 -0.78759 D65 -1.76464 0.00000 0.00009 0.00000 0.00009 -1.76454 D66 1.36129 0.00000 0.00011 0.00000 0.00011 1.36140 D67 0.30952 0.00000 0.00010 0.00002 0.00011 0.30963 D68 -2.84774 0.00000 0.00011 0.00001 0.00012 -2.84762 D69 -0.01466 0.00000 0.00001 -0.00002 -0.00001 -0.01467 D70 3.13759 0.00000 0.00003 0.00001 0.00004 3.13763 D71 3.10455 0.00000 -0.00004 -0.00001 -0.00005 3.10451 D72 -0.02638 0.00000 -0.00002 0.00002 0.00000 -0.02638 D73 2.83191 0.00000 -0.00004 0.00004 0.00000 2.83191 D74 -0.30744 0.00000 -0.00003 0.00002 -0.00001 -0.30745 D75 -0.32083 0.00000 -0.00006 0.00001 -0.00005 -0.32088 D76 2.82301 0.00000 -0.00006 -0.00001 -0.00006 2.82294 D77 3.13273 0.00000 -0.00005 -0.00001 -0.00006 3.13267 D78 -0.02740 0.00000 0.00001 0.00000 0.00001 -0.02739 D79 -0.01110 0.00000 -0.00005 0.00000 -0.00005 -0.01114 D80 3.11196 0.00000 0.00001 0.00001 0.00002 3.11199 D81 -3.13633 0.00000 0.00001 0.00001 0.00002 -3.13631 D82 -0.00135 0.00000 0.00005 0.00000 0.00005 -0.00130 D83 0.00746 0.00000 0.00002 0.00000 0.00001 0.00747 D84 -3.14075 0.00000 0.00005 -0.00001 0.00004 -3.14071 D85 0.00725 0.00000 0.00004 0.00000 0.00004 0.00728 D86 3.13920 0.00000 0.00003 0.00000 0.00003 3.13922 D87 -3.11607 0.00000 -0.00002 -0.00001 -0.00003 -3.11610 D88 0.01589 0.00000 -0.00003 -0.00001 -0.00004 0.01585 D89 3.13784 0.00000 0.00005 -0.00001 0.00004 3.13788 D90 0.00032 0.00000 0.00001 0.00000 0.00001 0.00033 D91 0.00587 0.00000 0.00006 -0.00001 0.00005 0.00592 D92 -3.13165 0.00000 0.00002 0.00000 0.00002 -3.13163 D93 -3.14142 0.00000 -0.00009 0.00001 -0.00008 -3.14150 D94 0.00336 0.00000 -0.00007 0.00003 -0.00004 0.00332 D95 -0.00390 0.00000 -0.00005 0.00000 -0.00005 -0.00395 D96 3.14088 0.00000 -0.00003 0.00002 -0.00001 3.14087 D97 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00001 D98 -3.13500 0.00000 0.00000 0.00001 0.00001 -3.13500 D99 3.13835 0.00000 0.00002 -0.00001 0.00000 3.13835 D100 0.00339 0.00000 -0.00002 -0.00001 -0.00003 0.00336 D101 -3.10978 0.00000 0.00005 -0.00001 0.00004 -3.10974 D102 0.02726 0.00000 0.00005 0.00000 0.00005 0.02731 D103 0.00178 0.00000 0.00001 -0.00002 -0.00001 0.00177 D104 3.13883 0.00000 0.00000 -0.00001 0.00000 3.13882 D105 -0.02192 0.00000 -0.00010 0.00000 -0.00010 -0.02202 D106 3.10888 0.00000 -0.00005 0.00001 -0.00004 3.10884 D107 -3.13273 0.00000 -0.00006 0.00001 -0.00005 -3.13278 D108 -0.00193 0.00000 -0.00001 0.00002 0.00001 -0.00192 D109 3.13910 0.00000 0.00001 0.00000 0.00002 3.13912 D110 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00047 D111 0.00209 0.00000 0.00002 -0.00001 0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14037 0.00000 -0.00002 0.00000 -0.00001 -3.14039 D114 0.00074 0.00000 -0.00004 0.00000 -0.00005 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 -0.00001 -0.00081 D116 3.14030 0.00000 -0.00003 -0.00001 -0.00004 3.14026 D117 0.00070 0.00000 0.00000 0.00000 0.00001 0.00071 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14040 0.00000 0.00003 0.00001 0.00004 -3.14036 D120 0.00005 0.00000 0.00002 0.00001 0.00003 0.00009 D121 3.13168 0.00000 0.00005 0.00000 0.00005 3.13173 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D123 -0.00880 0.00000 0.00006 -0.00001 0.00006 -0.00875 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-3.832482D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992849 7.928356 6.678007 2 9 0 -2.006169 10.812789 2.835651 3 9 0 2.412865 9.468068 0.000717 4 8 0 1.072901 8.393343 4.472274 5 7 0 1.117064 11.170498 5.083971 6 7 0 2.152785 10.907386 5.912812 7 7 0 2.697933 12.552995 4.460962 8 7 0 -0.511534 7.358214 6.486431 9 7 0 3.790131 4.280672 11.977566 10 6 0 3.071577 11.760971 5.500753 11 6 0 1.462196 12.146904 4.227150 12 6 0 -0.104789 10.396396 5.145699 13 6 0 -0.064426 9.169150 4.193990 14 6 0 -1.365351 8.319924 4.372665 15 6 0 -1.374358 7.104776 3.433971 16 6 0 -1.499597 7.859724 5.800849 17 6 0 -2.209174 7.235954 8.041034 18 6 0 -0.890966 7.007079 7.765565 19 6 0 2.997999 4.743142 11.267658 20 6 0 0.109665 6.428575 8.681376 21 6 0 -0.108172 6.398023 10.064263 22 6 0 0.833090 5.842907 10.916185 23 6 0 2.017555 5.315243 10.389125 24 6 0 2.251087 5.347932 9.009974 25 6 0 1.300348 5.901876 8.167030 26 6 0 0.062909 9.652251 2.751863 27 6 0 1.188427 9.324852 1.997814 28 6 0 1.313958 9.798780 0.702176 29 6 0 0.353955 10.599484 0.106087 30 6 0 -0.774572 10.932244 0.846954 31 6 0 -0.898516 10.457750 2.141497 32 1 0 4.043205 11.818523 5.970717 33 1 0 0.791494 12.526563 3.469895 34 1 0 0.903387 7.945412 5.320784 35 1 0 -2.219765 8.957758 4.136403 36 1 0 -2.757650 7.022453 8.946309 37 1 0 -1.011183 6.825252 10.486103 38 1 0 0.658633 5.824743 11.985756 39 1 0 3.169566 4.939166 8.604607 40 1 0 1.474944 5.923437 7.097838 41 1 0 1.961459 8.704550 2.430921 42 1 0 0.486586 10.952778 -0.909212 43 1 0 -1.557663 11.555636 0.432386 44 1 0 -0.946382 11.045175 4.901424 45 1 0 -0.209672 10.061837 6.178095 46 1 0 -0.495496 6.482395 3.615076 47 1 0 -2.271241 6.503851 3.600379 48 1 0 -1.365556 7.427217 2.390408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904813 0.000000 3 F 8.728038 5.419685 0.000000 4 O 4.648848 4.244164 4.790131 0.000000 5 N 5.472094 3.864904 5.515146 2.844066 0.000000 6 N 5.994804 5.174434 6.090331 3.092201 1.352377 7 N 7.660782 5.272432 5.430637 4.465822 2.190568 8 N 2.553171 5.243684 7.420787 2.763830 4.376383 9 N 9.348783 12.642795 13.124437 8.979243 10.106267 10 C 7.269947 5.812515 5.995140 4.048876 2.083864 11 C 6.606835 3.968084 5.093394 3.781647 1.344109 12 C 4.096349 3.020753 5.802689 2.419230 1.447746 13 C 4.035538 2.883921 4.879535 1.404576 2.488650 14 C 2.848978 2.997906 5.891272 2.441390 3.846312 15 C 3.717737 3.808744 5.631646 2.954243 5.045768 16 C 1.733181 4.215401 7.178834 2.944080 4.280426 17 C 1.717967 6.319096 9.538987 4.984738 5.940430 18 C 2.539576 6.327018 8.790029 4.077286 5.343892 19 C 8.191505 11.531742 12.231569 7.950297 9.115197 20 C 3.986028 7.607272 9.481407 4.743909 6.036721 21 C 4.704254 8.680172 10.819231 6.053641 7.005785 22 C 6.078573 9.902330 11.609690 6.934422 7.904339 23 C 6.760540 10.171939 11.194697 6.736185 7.952330 24 C 6.292497 9.279610 9.907996 5.590471 7.113492 25 C 4.975475 7.967040 8.980205 4.462102 6.107145 26 C 5.265365 2.373806 3.622847 2.358972 2.975743 27 C 6.429423 3.622344 2.346945 2.646509 3.596647 28 C 7.599844 4.074699 1.344995 4.030757 4.595705 29 C 7.843861 3.614721 2.351662 4.944445 5.068306 30 C 6.924252 2.342224 3.608280 4.796053 4.646220 31 C 5.600356 1.354547 4.065421 3.685212 3.637132 32 H 8.070917 6.887312 6.619935 4.774923 3.125469 33 H 6.764373 3.341588 4.900859 4.262331 2.133108 34 H 4.125894 4.781554 5.735862 0.974344 3.240821 35 H 2.849049 2.275680 6.231017 3.357533 4.114429 36 H 2.453807 7.229904 10.617856 6.047268 6.865663 37 H 4.432317 8.684462 11.342482 6.555033 7.252146 38 H 6.777219 10.756681 12.648806 7.951209 8.741961 39 H 7.114943 9.724636 9.752460 5.779578 7.445612 40 H 4.914990 7.361396 7.988318 3.627073 5.631641 41 H 6.571558 4.511159 2.587010 2.248001 3.719217 42 H 8.878034 4.500825 2.596706 5.987893 6.030186 43 H 7.363742 2.555124 4.506592 5.765472 5.379567 44 H 4.130234 2.333360 6.147254 3.360638 2.075293 45 H 3.542277 3.868238 6.737229 2.709002 2.046085 46 H 4.208220 4.652091 5.516920 2.616559 5.170717 47 H 3.467237 4.384292 6.609462 3.938739 5.954766 48 H 4.613320 3.474295 4.914485 3.348678 5.237445 6 7 8 9 10 6 N 0.000000 7 N 2.261213 0.000000 8 N 4.474847 6.433425 0.000000 9 N 9.131018 11.230475 7.624182 0.000000 10 C 1.320068 1.359440 5.761469 9.920701 0.000000 11 C 2.203355 1.321599 5.650798 11.285647 2.088328 12 C 2.438486 3.602088 3.345677 9.962274 3.475260 13 C 3.300278 4.376336 2.955449 9.966889 4.273135 14 C 4.630798 5.868303 2.474246 10.036387 5.727105 15 C 5.748497 6.879052 3.182170 10.374995 6.761514 16 C 4.758221 6.437496 1.302998 8.884969 6.017094 17 C 6.085673 8.072641 2.305150 7.760260 7.403724 18 C 5.282944 7.386324 1.379654 6.861991 6.590190 19 C 8.208939 10.364119 6.481941 1.159879 9.083642 20 C 5.647922 7.875249 2.463311 5.387410 6.879225 21 C 6.533056 8.783786 3.726332 4.831218 7.726425 22 C 7.240461 9.495937 4.871025 3.508732 8.328337 23 C 7.164337 9.380356 5.079473 2.595286 8.158097 24 C 6.364715 8.532650 4.247538 3.509175 7.356283 25 C 5.555472 7.741161 2.868493 4.831926 6.676472 26 C 3.991810 4.275359 4.420361 11.307504 4.588593 27 C 4.331467 4.332045 5.187024 11.480770 4.663852 28 C 5.392899 4.861025 6.538072 12.795131 5.474100 29 C 6.086760 5.317460 7.208585 13.880444 6.151175 30 C 5.850893 5.267465 6.681810 13.746652 6.094054 31 C 4.871902 4.764916 5.351199 12.525493 5.361402 32 H 2.099336 2.151410 6.395777 9.641861 1.080851 33 H 3.231515 2.148819 6.124476 12.221580 3.147903 34 H 3.268758 5.018916 1.924977 8.128737 4.392258 35 H 5.106454 6.100396 3.316508 10.930591 6.141479 36 H 6.957526 8.970431 3.347950 7.718764 8.264702 37 H 6.898515 9.103127 4.065842 5.634888 8.116894 38 H 8.058932 10.298089 5.827812 3.491490 9.116817 39 H 6.625651 8.681165 4.887634 3.492215 7.495368 40 H 5.167542 7.238774 2.525569 5.645398 6.259131 41 H 4.124640 4.412935 4.937153 10.679568 4.471906 42 H 7.022698 6.024078 8.283276 14.882857 6.958664 43 H 6.650016 5.944262 7.440712 14.656575 6.867341 44 H 3.262932 3.968446 4.036709 10.874965 4.124992 45 H 2.523198 4.196258 2.737840 9.113406 3.756653 46 H 5.645664 6.911274 3.001999 9.651187 6.644032 47 H 6.656610 7.875623 3.486517 10.576390 7.732686 48 H 6.074341 6.860958 4.184677 11.331172 6.938575 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346445 1.553548 0.000000 14 C 4.760460 2.549183 1.563814 0.000000 15 C 5.839368 3.921298 2.560310 1.535516 0.000000 16 C 5.443221 2.968066 2.521171 1.506490 2.487517 17 C 7.220948 4.774913 4.810087 3.917136 4.683925 18 C 6.668999 4.355369 4.256038 3.668837 4.359577 19 C 10.331657 8.891849 8.888463 8.909160 9.276933 20 C 7.373517 5.318892 5.260959 4.931314 5.494982 21 C 8.341917 6.338712 6.491622 6.137466 6.787009 22 C 9.212998 7.410289 7.553630 7.333921 7.902447 23 C 9.216829 7.603682 7.587288 7.527944 7.942397 24 C 8.350076 6.780100 6.569399 6.589081 6.879110 25 C 7.385744 5.594959 5.321910 5.229733 5.568022 26 C 3.218349 2.512434 1.526215 2.538114 3.003437 27 C 3.606781 3.567883 2.533195 3.629268 3.682275 28 C 4.238054 4.702646 3.806461 4.778933 4.684805 29 C 4.539369 5.064522 4.351075 5.133820 5.125901 30 C 4.231342 4.383485 3.849085 4.427627 4.658531 31 C 3.574375 3.107892 2.562992 3.125116 3.624824 32 H 3.132006 4.461945 5.200824 6.636750 7.616066 33 H 1.080471 2.854690 3.539652 4.812774 5.838491 34 H 4.377310 2.656012 1.924542 2.487240 3.074874 35 H 4.871933 2.749815 2.166446 1.092097 2.154453 36 H 8.144787 5.732870 5.869096 4.953800 5.683849 37 H 8.579748 6.488031 6.780921 6.303460 7.067008 38 H 10.040488 8.262518 8.509963 8.263267 8.882823 39 H 8.603995 7.243398 6.914117 7.064300 7.216134 40 H 6.853652 5.129694 4.619160 4.608361 4.789364 41 H 3.914780 3.808115 2.725523 3.871172 3.833152 42 H 5.362832 6.109110 5.433932 6.185452 6.093723 43 H 4.885630 5.066557 4.698376 5.102217 5.371523 44 H 2.733076 1.090350 2.190383 2.807511 4.226503 45 H 3.308902 1.090308 2.180518 2.762143 4.198919 46 H 6.024439 4.220766 2.782017 2.169585 1.092042 47 H 6.795251 4.715234 3.510872 2.171447 1.092337 48 H 5.800453 4.242309 2.824921 2.173998 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431259 0.000000 18 C 2.226554 1.365994 0.000000 19 C 7.734821 6.613612 5.702115 0.000000 20 C 3.596575 2.537501 1.474666 4.227531 0.000000 21 C 4.716920 3.034764 2.503543 3.719555 1.400272 22 C 5.972909 4.411626 3.775456 2.453538 2.420893 23 C 6.316409 5.202682 4.266716 1.435407 2.792124 24 C 5.538521 4.939372 3.764813 2.453730 2.421044 25 C 4.155920 3.756645 2.486866 3.720025 1.399889 26 C 3.866638 6.243090 5.748392 10.258308 6.749325 27 C 4.882125 7.240697 6.554608 10.497459 7.363569 28 C 6.137792 8.534598 7.908650 11.833212 8.745069 29 C 6.585762 8.991460 8.551188 12.878991 9.538959 30 C 5.874275 8.214342 7.955353 12.693635 9.079817 31 C 4.527902 6.848528 6.598282 11.451044 7.747303 32 H 6.813486 8.023614 7.121623 8.900060 7.202218 33 H 5.697529 7.608539 7.193619 11.236344 8.050459 34 H 2.451966 4.194178 3.174449 7.071580 3.771520 35 H 2.120071 4.267419 4.329165 9.789937 5.699105 36 H 3.489647 1.079783 2.208824 6.611461 2.940132 37 H 4.822892 2.753583 2.729257 4.584709 2.161179 38 H 6.859459 5.077072 4.648568 2.675474 3.403660 39 H 6.179952 5.875687 4.633377 2.675762 3.404002 40 H 3.778794 4.023064 2.686572 4.593495 2.150987 41 H 4.903983 7.143131 6.283005 9.739358 6.904881 42 H 7.650936 10.059264 9.629015 13.897588 10.610836 43 H 6.517939 8.773576 8.655020 13.585554 9.854571 44 H 3.355907 5.095288 4.951020 9.787886 6.059395 45 H 2.579830 3.931178 3.509383 8.030027 4.423685 46 H 2.771796 4.805585 4.202171 8.590199 5.102598 47 H 2.697386 4.501028 4.416692 9.468483 5.611676 48 H 3.440368 5.716454 5.412399 10.249412 6.538336 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407626 1.399706 0.000000 24 C 2.789322 2.426800 1.399166 0.000000 25 C 2.414453 2.789204 2.407536 1.386114 0.000000 26 C 8.005652 9.042147 8.997669 7.904381 6.702283 27 C 8.678427 9.580581 9.336944 8.131145 7.056098 28 C 10.061624 10.963856 10.697389 9.471418 8.420813 29 C 10.818092 11.820018 11.680396 10.509858 9.377739 30 C 10.293786 11.396286 11.419269 10.342825 9.121042 31 C 8.937351 10.064312 10.147523 9.121744 7.867531 32 H 7.960708 8.394669 8.119004 7.370028 6.881407 33 H 9.047325 10.006009 10.068868 9.184532 8.136860 34 H 5.090998 5.977790 5.817838 4.708855 3.526291 35 H 6.793423 8.061493 8.385662 7.534657 6.162432 36 H 2.942698 4.262060 5.272463 5.281621 4.281392 37 H 1.084391 2.133381 3.385673 3.873479 3.402044 38 H 2.146805 1.083857 2.157658 3.408598 3.873037 39 H 3.873296 3.408704 2.157097 1.083982 2.147618 40 H 3.395757 3.872755 3.390707 2.142397 1.083568 41 H 8.238406 9.025625 8.650061 7.391528 6.418332 42 H 11.896078 12.886848 12.719201 11.529007 10.418828 43 H 11.021572 12.176248 12.282562 11.252430 9.997897 44 H 6.996680 8.149077 8.469469 7.717679 6.493497 45 H 5.341923 6.429325 6.724840 6.024597 4.851938 46 H 6.461358 7.448508 7.318839 6.159192 4.927711 47 H 6.817028 7.974631 8.117489 7.145020 5.828630 48 H 7.843998 8.946114 8.937860 7.824460 6.542405 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405787 1.385296 0.000000 29 C 2.825260 2.428923 1.384939 0.000000 30 C 2.443038 2.785957 2.380685 1.390391 0.000000 31 C 1.394889 2.378957 2.720465 2.394090 1.384322 32 H 5.558463 5.491093 6.267829 7.034949 7.088682 33 H 3.050914 3.546200 3.920974 3.901318 3.445901 34 H 3.196726 3.609187 4.993504 5.876993 5.634880 35 H 2.758600 4.040309 4.998843 5.055962 4.099713 36 H 7.296749 8.315897 9.604775 10.031289 9.209702 37 H 8.304461 9.117968 10.486820 11.128934 10.480294 38 H 10.013465 10.596717 11.980884 12.806932 12.337485 39 H 8.131366 8.173670 9.460843 10.592060 10.566665 40 H 5.897914 6.136934 7.479886 8.485672 8.319977 41 H 2.146074 1.081635 2.145963 3.402896 3.867485 42 H 3.908240 3.404926 2.147749 1.083161 2.162189 43 H 3.410147 3.868847 3.377208 2.162170 1.083382 44 H 2.753093 3.993479 4.929130 4.988464 4.059679 45 H 3.461377 4.469069 5.690021 6.121766 5.431186 46 H 3.332408 3.678410 4.770485 5.475857 5.248004 47 H 4.010068 4.742948 5.666549 5.989652 5.425129 48 H 2.668696 3.205929 3.956543 4.270612 3.875142 31 32 33 34 35 31 C 0.000000 32 H 6.398065 0.000000 33 H 2.983415 4.162818 0.000000 34 H 4.434700 5.028107 4.942192 0.000000 35 H 2.824062 7.125551 4.716809 3.490227 0.000000 36 H 7.846216 8.837877 8.537140 5.234451 5.212477 37 H 9.101659 8.418332 9.218556 5.621465 6.806390 38 H 10.990855 9.141193 10.837524 6.998499 8.928230 39 H 9.422095 7.417963 9.465152 4.995656 8.072102 40 H 7.124509 6.528277 7.565074 2.751904 5.623885 41 H 3.367037 5.153702 4.129900 3.169718 4.522767 42 H 3.386796 7.793104 4.663297 6.930427 6.063223 43 H 2.135623 7.881113 3.960770 6.556441 4.572427 44 H 2.822155 5.161147 2.695181 3.634012 2.562044 45 H 4.114046 4.606073 3.796255 2.540304 3.070500 46 H 4.258793 7.390745 6.181375 2.647023 3.061423 47 H 4.432384 8.586993 6.757990 3.887949 2.512296 48 H 3.076396 7.833063 5.641054 3.742156 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336665 0.000000 38 H 4.726916 2.457287 0.000000 39 H 6.291959 4.957420 4.303626 0.000000 40 H 4.747582 4.298190 4.956596 2.472021 0.000000 41 H 8.218863 8.789444 10.064070 7.331578 5.454484 42 H 11.095215 12.212002 13.878275 11.570422 9.507048 43 H 9.719907 11.124406 13.085696 11.528642 9.238323 44 H 5.985322 7.000043 8.945208 8.242448 6.076122 45 H 4.836637 5.447646 7.241260 6.599165 4.561821 46 H 5.816446 6.898876 8.475423 6.380412 4.040383 47 H 5.393006 7.007442 8.908417 7.555986 5.157810 48 H 6.714282 8.125775 9.936597 8.085420 5.699973 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950460 2.518388 0.000000 44 H 4.476321 5.985434 4.539442 0.000000 45 H 4.538430 7.176940 6.087831 1.771887 0.000000 46 H 3.518071 6.435681 6.082392 4.762033 4.411708 47 H 4.911868 6.909049 6.005489 4.906281 4.853241 48 H 3.564022 5.171799 4.573248 4.423859 4.756455 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774685 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318830 0.0729700 0.0655500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4691951469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4267384026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000052 -0.000026 0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3661 3511. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000002293 0.000001448 -0.000000233 2 9 -0.000000013 0.000001013 0.000001710 3 9 -0.000001048 -0.000000860 -0.000001258 4 8 -0.000000074 -0.000000642 0.000002334 5 7 0.000007393 -0.000001165 0.000004066 6 7 0.000002704 -0.000001538 0.000001301 7 7 0.000005862 -0.000001281 0.000000275 8 7 -0.000004159 0.000002326 0.000000229 9 7 0.000000646 -0.000003150 -0.000001620 10 6 -0.000003412 -0.000001834 -0.000003498 11 6 0.000001492 0.000000880 -0.000000409 12 6 0.000000300 -0.000000723 0.000001265 13 6 0.000000419 0.000002107 0.000001299 14 6 -0.000001683 0.000001667 0.000000277 15 6 -0.000002565 0.000001562 0.000000664 16 6 0.000000572 0.000000219 -0.000000398 17 6 -0.000001981 0.000002531 0.000004330 18 6 0.000001798 -0.000002462 -0.000001730 19 6 -0.000000766 -0.000003287 -0.000001444 20 6 0.000000058 -0.000001490 0.000003819 21 6 0.000000012 -0.000000652 -0.000000252 22 6 -0.000002616 0.000001475 -0.000001316 23 6 0.000001665 -0.000001616 -0.000002028 24 6 -0.000000883 -0.000002536 -0.000002764 25 6 -0.000000494 -0.000000920 -0.000000340 26 6 0.000001945 0.000000620 -0.000001877 27 6 -0.000002615 -0.000001184 0.000000527 28 6 -0.000002021 0.000001777 -0.000000045 29 6 0.000001332 0.000000150 -0.000000558 30 6 -0.000001317 0.000001474 0.000003142 31 6 -0.000000115 0.000000723 -0.000000015 32 1 0.000001661 -0.000002422 -0.000001614 33 1 0.000000850 0.000001548 -0.000001208 34 1 0.000000000 0.000001146 -0.000002754 35 1 0.000000387 0.000000525 0.000001194 36 1 0.000000739 0.000001118 0.000001825 37 1 0.000002240 -0.000000080 -0.000000469 38 1 0.000000634 -0.000001032 0.000000010 39 1 -0.000000678 -0.000001541 -0.000001627 40 1 -0.000001157 -0.000000667 -0.000001217 41 1 -0.000001548 -0.000000390 -0.000000913 42 1 -0.000001210 0.000000280 -0.000000025 43 1 -0.000000187 0.000002242 0.000001189 44 1 0.000000130 0.000001885 0.000000212 45 1 0.000002110 -0.000000189 -0.000001036 46 1 -0.000002310 0.000000630 -0.000000078 47 1 -0.000002269 0.000001075 0.000000270 48 1 -0.000002121 0.000001239 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007393 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004725 RMS 0.000001052 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 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= -3.09D-09 DEPred=-3.83D-09 R= 8.06D-01 Trust test= 8.06D-01 RLast= 5.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00005 0.00218 0.00274 0.00415 0.00469 Eigenvalues --- 0.00642 0.00770 0.00861 0.01042 0.01321 Eigenvalues --- 0.01390 0.01631 0.01665 0.01828 0.01933 Eigenvalues --- 0.01974 0.02000 0.02026 0.02064 0.02098 Eigenvalues --- 0.02164 0.02174 0.02227 0.02277 0.02313 Eigenvalues --- 0.02371 0.02451 0.02512 0.02652 0.02737 Eigenvalues --- 0.02903 0.03143 0.03775 0.04088 0.04451 Eigenvalues --- 0.04675 0.04906 0.05091 0.05247 0.05258 Eigenvalues --- 0.05533 0.05633 0.06278 0.06383 0.06725 Eigenvalues --- 0.07225 0.07628 0.07672 0.08472 0.10266 Eigenvalues --- 0.10622 0.11616 0.12215 0.13230 0.13593 Eigenvalues --- 0.13906 0.14212 0.14275 0.14502 0.15001 Eigenvalues --- 0.15268 0.15588 0.15642 0.16200 0.16256 Eigenvalues --- 0.17062 0.17382 0.18284 0.18618 0.19248 Eigenvalues --- 0.19458 0.20068 0.20268 0.20922 0.21551 Eigenvalues --- 0.22001 0.22051 0.22403 0.22493 0.22997 Eigenvalues --- 0.23525 0.24097 0.24553 0.24587 0.25855 Eigenvalues --- 0.26987 0.27828 0.28588 0.28797 0.29942 Eigenvalues --- 0.30500 0.30983 0.32273 0.32488 0.33699 Eigenvalues --- 0.33922 0.34237 0.34468 0.34641 0.34820 Eigenvalues --- 0.34993 0.35155 0.35355 0.35470 0.35577 Eigenvalues --- 0.35618 0.35785 0.35932 0.36177 0.36381 Eigenvalues --- 0.36466 0.36855 0.37296 0.38298 0.39496 Eigenvalues --- 0.40063 0.40994 0.41998 0.42782 0.43159 Eigenvalues --- 0.43419 0.44188 0.45021 0.45523 0.46973 Eigenvalues --- 0.47386 0.48818 0.49353 0.49560 0.49933 Eigenvalues --- 0.50562 0.51751 0.52116 0.53872 0.57415 Eigenvalues --- 0.58797 0.62213 1.24132 Eigenvalue 1 is 4.65D-05 Eigenvector: D33 D30 D34 D53 D36 1 0.22461 0.20371 0.19524 0.19110 0.18602 D51 D31 D52 D15 D35 1 0.17658 0.17434 0.17155 0.16877 0.16877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-5.05405365D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.21774 0.04112 0.74732 -0.00223 -0.00396 Iteration 1 RMS(Cart)= 0.00027868 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 3.27524 0.00000 0.00000 -0.00006 -0.00006 3.27518 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65426 0.00000 0.00000 0.00003 0.00002 2.65429 R6 1.84124 0.00000 -0.00001 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 -0.00002 -0.00002 2.55560 R8 2.54000 0.00000 0.00001 -0.00001 0.00000 2.54000 R9 2.73584 0.00000 0.00001 -0.00001 0.00000 2.73584 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56897 0.00000 0.00000 -0.00001 -0.00002 2.56895 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46231 0.00000 0.00000 0.00002 0.00001 2.46232 R14 2.60717 0.00000 0.00001 0.00008 0.00009 2.60726 R15 2.19185 0.00000 0.00000 0.00001 0.00001 2.19187 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00000 -0.00001 0.00000 2.04179 R18 2.93578 0.00000 0.00000 0.00005 0.00005 2.93583 R19 2.06046 0.00000 0.00000 0.00000 0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00003 0.00003 2.06041 R21 2.95518 0.00000 0.00001 -0.00006 -0.00004 2.95514 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00001 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00001 2.06367 R27 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00001 0.00001 2.78672 R32 2.71253 0.00000 0.00000 -0.00004 -0.00004 2.71248 R33 2.64613 0.00000 -0.00001 0.00004 0.00004 2.64617 R34 2.64541 0.00000 0.00000 -0.00004 -0.00004 2.64537 R35 2.61841 0.00000 0.00000 -0.00006 -0.00006 2.61835 R36 2.04920 0.00000 0.00000 -0.00001 -0.00001 2.04919 R37 2.64506 0.00000 0.00000 0.00005 0.00006 2.64512 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 -0.00005 -0.00005 2.64399 R40 2.61938 0.00000 0.00000 0.00004 0.00004 2.61941 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 0.00001 0.00002 2.04766 R43 2.63383 0.00000 0.00000 -0.00002 -0.00002 2.63381 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00004 0.00004 2.61787 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04401 R47 2.61716 0.00000 0.00000 -0.00004 -0.00005 2.61711 R48 2.62746 0.00000 0.00000 0.00003 0.00003 2.62749 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61599 0.00000 0.00000 -0.00006 -0.00006 2.61593 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00001 0.00004 0.00004 1.56340 A2 1.86042 0.00000 0.00000 -0.00006 -0.00006 1.86036 A3 1.91279 0.00000 0.00000 0.00001 0.00002 1.91281 A4 2.11320 0.00000 0.00001 -0.00005 -0.00004 2.11316 A5 2.25533 0.00000 -0.00001 0.00003 0.00002 2.25535 A6 1.78845 0.00000 -0.00001 0.00001 0.00000 1.78845 A7 1.78574 0.00000 0.00000 0.00003 0.00003 1.78576 A8 1.95760 0.00000 0.00000 -0.00001 -0.00001 1.95760 A9 2.00885 0.00000 0.00001 -0.00002 -0.00001 2.00884 A10 2.12279 0.00000 -0.00001 0.00001 0.00000 2.12279 A11 2.15152 0.00000 0.00000 0.00002 0.00001 2.15153 A12 1.92893 0.00000 0.00000 -0.00003 -0.00003 1.92890 A13 2.14437 0.00000 0.00001 0.00002 0.00003 2.14439 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95448 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90045 0.00000 0.00000 -0.00005 -0.00005 1.90040 A17 1.86046 0.00000 0.00000 -0.00003 -0.00003 1.86043 A18 1.93142 0.00000 0.00000 0.00003 0.00004 1.93145 A19 1.91789 0.00000 -0.00001 -0.00001 -0.00001 1.91788 A20 1.89702 0.00000 0.00001 0.00002 0.00003 1.89705 A21 1.91346 0.00000 -0.00001 -0.00005 -0.00005 1.91340 A22 1.92946 0.00000 0.00000 0.00007 0.00007 1.92953 A23 1.86972 0.00000 0.00000 -0.00002 -0.00002 1.86970 A24 1.91493 0.00000 0.00001 -0.00002 -0.00002 1.91491 A25 1.90813 0.00000 0.00001 -0.00003 -0.00002 1.90810 A26 1.92758 0.00000 -0.00001 0.00006 0.00005 1.92762 A27 1.94419 0.00000 0.00001 -0.00001 -0.00001 1.94419 A28 1.92659 0.00000 0.00000 0.00006 0.00007 1.92666 A29 1.88489 0.00000 0.00000 -0.00005 -0.00005 1.88484 A30 1.91482 0.00000 -0.00001 -0.00002 -0.00003 1.91479 A31 1.90218 0.00000 -0.00001 0.00001 0.00001 1.90218 A32 1.88998 0.00000 0.00000 0.00001 0.00001 1.88999 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 -0.00003 -0.00003 1.92518 A35 1.92879 0.00000 0.00000 0.00004 0.00004 1.92884 A36 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89861 A37 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 0.00001 0.00001 1.89080 A39 1.98480 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00000 0.00009 D121 3.13173 0.00000 0.00000 0.00006 0.00006 3.13179 D122 0.00068 0.00000 0.00001 -0.00005 -0.00004 0.00064 D123 -0.00875 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 0.00000 0.00001 -0.00011 -0.00010 -3.13989 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001131 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-8.486394D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992669 7.928360 6.678027 2 9 0 -2.006504 10.812370 2.835419 3 9 0 2.412901 9.468479 0.000659 4 8 0 1.073058 8.393643 4.472180 5 7 0 1.117101 11.170680 5.083910 6 7 0 2.152645 10.907648 5.912979 7 7 0 2.698150 12.552970 4.460968 8 7 0 -0.511367 7.358274 6.486464 9 7 0 3.789795 4.280074 11.977733 10 6 0 3.071573 11.761091 5.500936 11 6 0 1.462413 12.146948 4.227002 12 6 0 -0.104774 10.396608 5.145564 13 6 0 -0.064392 9.169296 4.193901 14 6 0 -1.365243 8.320028 4.372717 15 6 0 -1.374268 7.104854 3.434064 16 6 0 -1.499429 7.859829 5.800901 17 6 0 -2.209051 7.235918 8.041072 18 6 0 -0.890834 7.007035 7.765609 19 6 0 2.997778 4.742709 11.267793 20 6 0 0.109740 6.428457 8.681443 21 6 0 -0.108108 6.398054 10.064351 22 6 0 0.833054 5.842890 10.916297 23 6 0 2.017456 5.314975 10.389268 24 6 0 2.251017 5.347570 9.010147 25 6 0 1.300365 5.901630 8.167151 26 6 0 0.062868 9.652360 2.751758 27 6 0 1.188473 9.325169 1.997770 28 6 0 1.313895 9.798993 0.702060 29 6 0 0.353708 10.599382 0.105900 30 6 0 -0.774909 10.931949 0.846746 31 6 0 -0.898735 10.457589 2.141317 32 1 0 4.043121 11.818655 5.971066 33 1 0 0.791870 12.526545 3.469578 34 1 0 0.903574 7.945733 5.320705 35 1 0 -2.219672 8.957846 4.136474 36 1 0 -2.757578 7.022411 8.946312 37 1 0 -1.011055 6.825452 10.486146 38 1 0 0.658571 5.824830 11.985865 39 1 0 3.169454 4.938693 8.604803 40 1 0 1.475042 5.923196 7.097963 41 1 0 1.961625 8.705046 2.430937 42 1 0 0.486203 10.952555 -0.909456 43 1 0 -1.558164 11.555054 0.432062 44 1 0 -0.946302 11.045448 4.901211 45 1 0 -0.209718 10.062082 6.177982 46 1 0 -0.495321 6.482558 3.615064 47 1 0 -2.271060 6.503853 3.600664 48 1 0 -1.365660 7.427220 2.390476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904658 0.000000 3 F 8.728080 5.419690 0.000000 4 O 4.648912 4.244164 4.790089 0.000000 5 N 5.472116 3.865359 5.515073 2.843957 0.000000 6 N 5.994639 5.174840 6.090522 3.092188 1.352365 7 N 7.660795 5.273126 5.430452 4.465541 2.190548 8 N 2.553146 5.243696 7.420915 2.764007 4.376472 9 N 9.348727 12.643175 13.125002 8.979724 10.106856 10 C 7.269828 5.813081 5.995245 4.048717 2.083857 11 C 6.606948 3.968751 5.093093 3.781404 1.344110 12 C 4.096416 3.020961 5.802599 2.419215 1.447745 13 C 4.035542 2.883915 4.879526 1.404589 2.488691 14 C 2.848925 2.997711 5.891366 2.441439 3.846303 15 C 3.717617 3.808382 5.631842 2.954330 5.045776 16 C 1.733151 4.215295 7.178919 2.944171 4.280425 17 C 1.717971 6.319087 9.539130 4.984933 5.940576 18 C 2.539564 6.327090 8.790211 4.077527 5.344086 19 C 8.191446 11.532067 12.232060 7.950737 9.115710 20 C 3.986017 7.607443 9.481682 4.744242 6.037028 21 C 4.704223 8.680296 10.819467 6.053916 7.005989 22 C 6.078509 9.902495 11.609994 6.934737 7.904604 23 C 6.760506 10.172229 11.195140 6.736617 7.952782 24 C 6.292496 9.279967 9.908529 5.591000 7.114050 25 C 4.975466 7.967315 8.980630 4.462578 6.107605 26 C 5.265364 2.373799 3.622846 2.358963 2.975842 27 C 6.429450 3.622333 2.346958 2.646463 3.596563 28 C 7.599864 4.074702 1.344997 4.030734 4.595744 29 C 7.843816 3.614725 2.351657 4.944406 5.068504 30 C 6.924149 2.342209 3.608287 4.796014 4.646531 31 C 5.600294 1.354548 4.065425 3.685209 3.637437 32 H 8.070720 6.887877 6.620174 4.774792 3.125462 33 H 6.764627 3.342371 4.900296 4.262060 2.133123 34 H 4.125934 4.781507 5.735826 0.974342 3.240672 35 H 2.849010 2.275400 6.231086 3.357542 4.114404 36 H 2.453799 7.229863 10.617994 6.047471 6.865815 37 H 4.432265 8.684473 11.342597 6.555192 7.252186 38 H 6.777134 10.756805 12.649071 7.951482 8.742159 39 H 7.114937 9.725040 9.753082 5.780149 7.446241 40 H 4.915025 7.361689 7.988763 3.627594 5.632106 41 H 6.571608 4.511149 2.587031 2.247931 3.718983 42 H 8.877961 4.500814 2.596720 5.987857 6.030427 43 H 7.363613 2.555135 4.506579 5.765449 5.380007 44 H 4.130488 2.333635 6.147071 3.360648 2.075257 45 H 3.542263 3.868346 6.737196 2.709052 2.046077 46 H 4.208186 4.651752 5.517010 2.616621 5.170677 47 H 3.467002 4.383938 6.609730 3.938778 5.954740 48 H 4.613176 3.473888 4.914822 3.348852 5.237574 6 7 8 9 10 6 N 0.000000 7 N 2.261194 0.000000 8 N 4.474807 6.433390 0.000000 9 N 9.131607 11.230951 7.624260 0.000000 10 C 1.320066 1.359431 5.761382 9.921208 0.000000 11 C 2.203362 1.321604 5.650875 11.286198 2.088346 12 C 2.438447 3.602076 3.345864 9.962840 3.475239 13 C 3.300356 4.376325 2.955576 9.967311 4.273175 14 C 4.630736 5.868283 2.474268 10.036529 5.727052 15 C 5.748510 6.879033 3.182132 10.375028 6.761509 16 C 4.758088 6.437442 1.303004 8.885031 6.016966 17 C 6.085620 8.072720 2.305191 7.760185 7.403680 18 C 5.282971 7.386396 1.379701 6.861967 6.590179 19 C 8.209431 10.364499 6.482005 1.159886 9.084039 20 C 5.648097 7.875401 2.463385 5.387381 6.879322 21 C 6.533095 8.783847 3.726380 4.831203 7.726402 22 C 7.240600 9.496053 4.871065 3.508754 8.328397 23 C 7.164735 9.380653 5.079556 2.595270 8.158392 24 C 6.365264 8.533038 4.247666 3.509124 7.356705 25 C 5.555887 7.741441 2.868604 4.831899 6.676762 26 C 3.992021 4.275471 4.420476 11.307964 4.588794 27 C 4.331596 4.331878 5.187149 11.481268 4.663898 28 C 5.393170 4.861063 6.538197 12.795677 5.474346 29 C 6.087147 5.317850 7.208657 13.880950 6.151648 30 C 5.851314 5.268059 6.681843 13.747103 6.094619 31 C 4.872259 4.765394 5.351273 12.525937 5.361856 32 H 2.099335 2.151409 6.395623 9.642325 1.080852 33 H 3.231523 2.148827 6.124627 12.222133 3.147917 34 H 3.268625 5.018594 1.925140 8.129167 4.392000 35 H 5.106354 6.100425 3.316533 10.930717 6.141434 36 H 6.957475 8.970527 3.348002 7.718680 8.264666 37 H 6.898346 9.103045 4.065839 5.634886 8.116693 38 H 8.058985 10.298147 5.827831 3.491546 9.116802 39 H 6.626329 8.681631 4.887758 3.492171 7.495911 40 H 5.167987 7.239036 2.525708 5.645360 6.259427 41 H 4.124628 4.412484 4.937285 10.680070 4.471721 42 H 7.023152 6.024574 8.283335 14.883392 6.959238 43 H 6.650540 5.945092 7.440735 14.657030 6.868071 44 H 3.262841 3.968433 4.037010 10.875572 4.124941 45 H 2.523086 4.196231 2.738016 9.113991 3.756580 46 H 5.645667 6.911130 3.002012 9.651289 6.643956 47 H 6.656528 7.875594 3.486316 10.576126 7.732614 48 H 6.074526 6.861108 4.184697 11.331317 6.938763 11 12 13 14 15 11 C 0.000000 12 C 2.522603 0.000000 13 C 3.346438 1.553573 0.000000 14 C 4.760482 2.549169 1.563791 0.000000 15 C 5.839369 3.921287 2.560282 1.535512 0.000000 16 C 5.443258 2.968127 2.521206 1.506486 2.487482 17 C 7.221149 4.775134 4.810221 3.917159 4.683861 18 C 6.669199 4.355655 4.256228 3.668887 4.359537 19 C 10.332127 8.892361 8.888842 8.909278 9.276951 20 C 7.373799 5.319274 5.261231 4.931403 5.494977 21 C 8.342120 6.338998 6.491830 6.137513 6.787004 22 C 9.213247 7.410616 7.553872 7.333973 7.902444 23 C 9.217237 7.604162 7.587651 7.528073 7.942438 24 C 8.350564 6.780673 6.569850 6.589279 6.879203 25 C 7.386138 5.595464 5.322303 5.229898 5.568080 26 C 3.218392 2.512433 1.526212 2.538132 3.003446 27 C 3.606516 3.567783 2.533172 3.629345 3.682443 28 C 4.237944 4.702605 3.806461 4.779000 4.684918 29 C 4.539567 5.064538 4.351058 5.133807 5.125847 30 C 4.231780 4.383550 3.849056 4.427539 4.658337 31 C 3.574778 3.107989 2.562993 3.125051 3.624660 32 H 3.132026 4.461917 5.200873 6.636679 7.616062 33 H 1.080469 2.854739 3.539626 4.812856 5.838505 34 H 4.377065 2.655980 1.924513 2.487229 3.074907 35 H 4.871993 2.749744 2.166388 1.092095 2.154452 36 H 8.145004 5.733084 5.869222 4.953804 5.683767 37 H 8.579817 6.488167 6.781012 6.303430 7.066955 38 H 10.040682 8.262782 8.510160 8.263284 8.882803 39 H 8.604538 7.244014 6.914608 7.064521 7.216246 40 H 6.854026 5.130214 4.619588 4.608578 4.789472 41 H 3.914301 3.807963 2.725493 3.871278 3.833414 42 H 5.363093 6.109141 5.433914 6.185418 6.093630 43 H 4.886286 5.066700 4.698365 5.102095 5.371231 44 H 2.733088 1.090354 2.190434 2.807621 4.226578 45 H 3.308929 1.090324 2.180542 2.762060 4.198864 46 H 6.024327 4.220752 2.781962 2.169585 1.092045 47 H 6.795267 4.715194 3.510826 2.171419 1.092334 48 H 5.800574 4.242359 2.824972 2.174025 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431294 0.000000 18 C 2.226594 1.366002 0.000000 19 C 7.734870 6.613539 5.702085 0.000000 20 C 3.596633 2.537491 1.474671 4.227495 0.000000 21 C 4.716943 3.034738 2.503543 3.719540 1.400291 22 C 5.972921 4.411559 3.775428 2.453565 2.420876 23 C 6.316476 5.202635 4.266709 1.435384 2.792112 24 C 5.538641 4.939349 3.764828 2.453666 2.421039 25 C 4.156022 3.756623 2.486867 3.719986 1.399868 26 C 3.866680 6.243208 5.748564 10.258715 6.749586 27 C 4.882197 7.240831 6.554787 10.497898 7.363837 28 C 6.137860 8.534729 7.908830 11.833688 8.745345 29 C 6.585765 8.991528 8.551315 12.879425 9.539186 30 C 5.874224 8.214361 7.955442 12.694018 9.080007 31 C 4.527886 6.848591 6.598413 11.451430 7.747528 32 H 6.813304 8.023469 7.121515 8.900397 7.202212 33 H 5.697662 7.608864 7.193912 11.236828 8.050809 34 H 2.452017 4.194362 3.174683 7.071981 3.771851 35 H 2.120073 4.267439 4.329214 9.790040 5.699185 36 H 3.489673 1.079781 2.208852 6.611388 2.940145 37 H 4.822859 2.753556 2.729239 4.584707 2.161190 38 H 6.859443 5.076990 4.648529 2.675538 3.403643 39 H 6.180078 5.875658 4.633382 2.675705 3.403986 40 H 3.778940 4.023087 2.686602 4.593447 2.150987 41 H 4.904074 7.143282 6.283191 9.739803 6.905154 42 H 7.650920 10.059311 9.629128 13.898043 10.611057 43 H 6.517866 8.773575 8.655098 13.585939 9.854755 44 H 3.356123 5.095663 4.951427 9.788445 6.059867 45 H 2.579819 3.931367 3.509671 8.030563 4.424094 46 H 2.771821 4.805618 4.202206 8.590290 5.102668 47 H 2.697245 4.500776 4.416445 9.468218 5.611435 48 H 3.440356 5.716392 5.412400 10.249534 6.538394 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407624 1.399736 0.000000 24 C 2.789325 2.426802 1.399139 0.000000 25 C 2.414457 2.789200 2.407528 1.386133 0.000000 26 C 8.005857 9.042397 8.998049 7.904849 6.702675 27 C 8.678643 9.580851 9.337350 8.131649 7.056514 28 C 10.061856 10.964150 10.697823 9.471941 8.421235 29 C 10.818279 11.820265 11.680782 10.510324 9.378101 30 C 10.293933 11.396487 11.419607 10.343240 9.121359 31 C 8.937526 10.064533 10.147874 9.122174 7.867876 32 H 7.960565 8.394618 8.119216 7.370385 6.881619 33 H 9.047618 10.006326 10.069305 9.185025 8.137275 34 H 5.091266 5.978091 5.818243 4.709356 3.526762 35 H 6.793449 8.061519 8.385773 7.534841 6.162586 36 H 2.942707 4.262013 5.272420 5.281590 4.281372 37 H 1.084386 2.133353 3.385676 3.873477 3.402036 38 H 2.146766 1.083857 2.157693 3.408601 3.873032 39 H 3.873297 3.408715 2.157082 1.083979 2.147623 40 H 3.395778 3.872760 3.390698 2.142412 1.083577 41 H 8.238629 9.025904 8.650476 7.392049 6.418765 42 H 11.896264 12.887102 12.719599 11.529481 10.419188 43 H 11.021719 12.176450 12.282899 11.252833 9.998199 44 H 6.997060 8.149477 8.470003 7.718291 6.494054 45 H 5.342217 6.429664 6.725344 6.025197 4.852474 46 H 6.461453 7.448607 7.318957 6.159341 4.927825 47 H 6.816802 7.974389 8.117262 7.144835 5.828425 48 H 7.844041 8.946176 8.937994 7.824662 6.542560 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385317 0.000000 29 C 2.825244 2.428914 1.384914 0.000000 30 C 2.443008 2.785941 2.380677 1.390407 0.000000 31 C 1.394888 2.378953 2.720467 2.394084 1.384292 32 H 5.558704 5.491226 6.268183 7.035521 7.089310 33 H 3.050844 3.545746 3.920612 3.901316 3.446270 34 H 3.196694 3.609142 4.993477 5.876937 5.634811 35 H 2.758582 4.040350 4.998882 5.055932 4.099601 36 H 7.296851 8.316023 9.604894 10.031336 9.209692 37 H 8.304546 9.118061 10.486929 11.129000 10.480321 38 H 10.013670 10.596943 11.981138 12.807141 12.337646 39 H 8.131892 8.174248 9.461446 10.592600 10.567145 40 H 5.898339 6.137386 7.480331 8.486050 8.320312 41 H 2.146068 1.081642 2.145994 3.402896 3.867476 42 H 3.908223 3.404927 2.147734 1.083159 2.162192 43 H 3.410129 3.868830 3.377184 2.162162 1.083380 44 H 2.753047 3.993319 4.928997 4.988388 4.059673 45 H 3.461385 4.469021 5.690020 6.121790 5.431223 46 H 3.332344 3.678484 4.770492 5.475703 5.247746 47 H 4.010107 4.743149 5.666724 5.989670 5.424995 48 H 2.668794 3.206248 3.956775 4.270612 3.874947 31 32 33 34 35 31 C 0.000000 32 H 6.398548 0.000000 33 H 2.983789 4.162834 0.000000 34 H 4.434664 5.027847 4.941962 0.000000 35 H 2.823961 7.125484 4.716964 3.490192 0.000000 36 H 7.846254 8.837735 8.537487 5.234652 5.212465 37 H 9.101715 8.417999 9.218743 5.621621 6.806335 38 H 10.991033 9.141057 10.837800 6.998758 8.928215 39 H 9.422581 7.418472 9.465671 4.996179 8.072312 40 H 7.124878 6.528504 7.565456 2.752431 5.624093 41 H 3.367038 5.153610 4.129279 3.169666 4.522831 42 H 3.386777 7.793804 4.663348 6.930374 6.063170 43 H 2.135609 7.881906 3.961433 6.556385 4.572281 44 H 2.822208 5.161083 2.695267 3.634041 2.562104 45 H 4.114102 4.605974 3.796341 2.540330 3.070343 46 H 4.258585 7.390678 6.181246 2.647073 3.061421 47 H 4.432268 8.586897 6.758072 3.887912 2.512332 48 H 3.076237 7.833277 5.641144 3.742261 2.473996 36 37 38 39 40 36 H 0.000000 37 H 2.336713 0.000000 38 H 4.726856 2.457245 0.000000 39 H 6.291917 4.957415 4.303644 0.000000 40 H 4.747604 4.298201 4.956600 2.472012 0.000000 41 H 8.219017 8.789544 10.064305 7.332181 5.454960 42 H 11.095238 12.212064 13.878493 11.570976 9.507419 43 H 9.719872 11.124436 13.085861 11.529107 9.238636 44 H 5.985682 7.000290 8.945546 8.243088 6.076685 45 H 4.836822 5.447770 7.241529 6.599801 4.562364 46 H 5.816481 6.898937 8.475517 6.380563 4.040520 47 H 5.392731 7.007204 8.908165 7.555814 5.157668 48 H 6.714186 8.125746 9.936632 8.085659 5.700185 41 42 43 44 45 41 H 0.000000 42 H 4.287935 0.000000 43 H 4.950450 2.518355 0.000000 44 H 4.476134 5.985362 4.539534 0.000000 45 H 4.538350 7.176979 6.087928 1.771922 0.000000 46 H 3.518266 6.435491 6.082052 4.762093 4.411702 47 H 4.912141 6.909025 6.005239 4.906373 4.853112 48 H 3.564450 5.171743 4.572905 4.423938 4.756459 46 47 48 46 H 0.000000 47 H 1.775924 0.000000 48 H 1.774681 1.771133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318894 0.0729653 0.0655465 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4402696390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3978139585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000064 0.000095 -0.000175 Rot= 1.000000 -0.000005 0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775725 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016815 0.000008509 0.000008079 2 9 0.000002422 0.000006172 0.000001835 3 9 -0.000003577 -0.000001145 -0.000001441 4 8 -0.000020309 -0.000007097 0.000010849 5 7 -0.000002817 -0.000006484 0.000004833 6 7 0.000009082 -0.000008855 0.000000113 7 7 0.000005084 0.000009800 -0.000008458 8 7 -0.000004797 -0.000004829 0.000025565 9 7 -0.000008234 0.000003256 -0.000012019 10 6 -0.000004496 0.000000131 0.000000322 11 6 0.000014817 -0.000007043 0.000005895 12 6 -0.000005026 0.000000829 0.000004987 13 6 0.000019771 0.000027094 0.000012386 14 6 0.000002314 -0.000000704 -0.000007877 15 6 -0.000001099 -0.000003674 -0.000000774 16 6 0.000013214 -0.000009702 0.000009872 17 6 0.000008121 0.000002988 -0.000012960 18 6 0.000001540 0.000011243 -0.000025859 19 6 0.000015383 -0.000013569 0.000023555 20 6 -0.000008111 0.000013141 0.000007032 21 6 -0.000007877 0.000003625 -0.000023100 22 6 0.000021275 -0.000016745 0.000007192 23 6 -0.000018747 0.000007318 0.000006987 24 6 -0.000008286 0.000007314 -0.000023692 25 6 0.000014468 -0.000007305 -0.000005258 26 6 0.000001039 -0.000006327 0.000002639 27 6 0.000002548 -0.000003618 -0.000014616 28 6 0.000011179 -0.000009015 0.000021287 29 6 -0.000015219 0.000007792 -0.000003423 30 6 0.000005464 0.000006944 -0.000022795 31 6 -0.000008119 -0.000006153 0.000014754 32 1 0.000001226 -0.000001949 -0.000002796 33 1 -0.000000424 0.000000673 -0.000001879 34 1 0.000006528 -0.000003731 -0.000001669 35 1 -0.000001974 -0.000002636 0.000003640 36 1 0.000002206 -0.000001573 0.000003367 37 1 -0.000000994 0.000000906 0.000000221 38 1 0.000004021 -0.000002145 0.000000802 39 1 0.000000561 -0.000003597 -0.000001263 40 1 -0.000005844 -0.000002925 0.000003418 41 1 -0.000003549 0.000004260 -0.000003734 42 1 0.000000637 0.000002197 -0.000000455 43 1 -0.000001348 0.000004531 0.000003195 44 1 -0.000005108 -0.000005961 0.000001227 45 1 0.000000194 0.000004209 -0.000010713 46 1 -0.000002933 0.000001790 0.000000793 47 1 -0.000004604 -0.000001445 -0.000002689 48 1 -0.000002787 0.000003509 0.000002629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027094 RMS 0.000009267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040479 RMS 0.000005761 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 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= 1.89D-08 DEPred=-8.49D-10 R=-2.23D+01 Trust test=-2.23D+01 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00214 0.00270 0.00442 0.00516 Eigenvalues --- 0.00750 0.00832 0.00867 0.01142 0.01357 Eigenvalues --- 0.01464 0.01561 0.01666 0.01834 0.01925 Eigenvalues --- 0.01972 0.01990 0.02034 0.02087 0.02103 Eigenvalues --- 0.02167 0.02186 0.02191 0.02266 0.02305 Eigenvalues --- 0.02347 0.02449 0.02516 0.02617 0.02714 Eigenvalues --- 0.03057 0.03324 0.03750 0.04321 0.04331 Eigenvalues --- 0.04693 0.04828 0.04961 0.05259 0.05358 Eigenvalues --- 0.05537 0.05588 0.06132 0.06474 0.06893 Eigenvalues --- 0.07428 0.07683 0.08279 0.08535 0.10056 Eigenvalues --- 0.10964 0.11805 0.12502 0.13456 0.13691 Eigenvalues --- 0.13850 0.14273 0.14491 0.14711 0.14948 Eigenvalues --- 0.15288 0.15585 0.15620 0.16129 0.16492 Eigenvalues --- 0.17274 0.17615 0.18569 0.18639 0.19440 Eigenvalues --- 0.19869 0.19976 0.20706 0.21259 0.21830 Eigenvalues --- 0.22018 0.22200 0.22341 0.22681 0.23231 Eigenvalues --- 0.23827 0.24027 0.24496 0.25385 0.25810 Eigenvalues --- 0.26704 0.27847 0.28498 0.29358 0.30150 Eigenvalues --- 0.30500 0.31340 0.32154 0.32546 0.33317 Eigenvalues --- 0.34227 0.34330 0.34553 0.34642 0.34854 Eigenvalues --- 0.35140 0.35199 0.35345 0.35495 0.35562 Eigenvalues --- 0.35647 0.35836 0.35999 0.36145 0.36387 Eigenvalues --- 0.36561 0.36869 0.37352 0.38227 0.39109 Eigenvalues --- 0.40098 0.41744 0.42146 0.42960 0.43498 Eigenvalues --- 0.43685 0.44569 0.45452 0.46304 0.47107 Eigenvalues --- 0.47774 0.48483 0.49184 0.49495 0.49779 Eigenvalues --- 0.50414 0.51827 0.52264 0.54238 0.57619 Eigenvalues --- 0.59745 0.62207 1.24525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-1.57779145D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01529 0.30258 0.04588 0.62507 0.01119 Iteration 1 RMS(Cart)= 0.00031391 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 3.27518 0.00001 0.00006 -0.00001 0.00005 3.27523 R2 3.24649 0.00000 -0.00001 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65429 0.00000 -0.00002 0.00000 -0.00002 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55560 0.00000 0.00002 0.00000 0.00002 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73584 0.00000 0.00001 0.00001 0.00001 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56895 0.00000 0.00001 0.00000 0.00001 2.56896 R12 2.49747 0.00000 -0.00001 0.00000 -0.00001 2.49746 R13 2.46232 -0.00001 -0.00002 0.00000 -0.00001 2.46231 R14 2.60726 -0.00004 -0.00008 -0.00001 -0.00009 2.60717 R15 2.19187 -0.00001 -0.00001 0.00000 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93583 -0.00001 -0.00005 0.00000 -0.00005 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06041 -0.00001 -0.00003 0.00000 -0.00003 2.06038 R21 2.95514 0.00000 0.00005 0.00000 0.00005 2.95519 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00001 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06367 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06421 0.00000 0.00001 0.00000 0.00001 2.06422 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 -0.00001 -0.00002 0.00001 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04050 R31 2.78672 -0.00001 -0.00001 0.00000 -0.00001 2.78672 R32 2.71248 0.00002 0.00004 0.00000 0.00004 2.71253 R33 2.64617 -0.00001 -0.00004 0.00000 -0.00004 2.64613 R34 2.64537 0.00001 0.00004 0.00000 0.00004 2.64541 R35 2.61835 0.00002 0.00006 0.00000 0.00006 2.61841 R36 2.04919 0.00000 0.00001 0.00000 0.00001 2.04920 R37 2.64512 -0.00001 -0.00005 0.00000 -0.00005 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00002 0.00005 0.00000 0.00005 2.64404 R40 2.61941 -0.00001 -0.00004 0.00000 -0.00004 2.61938 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00002 0.00000 -0.00001 2.04765 R43 2.63381 0.00000 0.00002 0.00000 0.00002 2.63382 R44 2.63596 0.00001 0.00000 0.00000 0.00000 2.63596 R45 2.61787 -0.00001 -0.00004 0.00000 -0.00004 2.61783 R46 2.04401 -0.00001 -0.00001 0.00000 -0.00001 2.04399 R47 2.61711 0.00002 0.00004 0.00000 0.00004 2.61715 R48 2.62749 -0.00001 -0.00003 0.00000 -0.00002 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61593 0.00002 0.00005 0.00000 0.00005 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56340 -0.00002 -0.00004 0.00000 -0.00004 1.56336 A2 1.86036 0.00001 0.00006 0.00000 0.00006 1.86042 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11316 0.00001 0.00005 0.00001 0.00005 2.11321 A5 2.25535 -0.00001 -0.00003 -0.00001 -0.00004 2.25531 A6 1.78845 0.00000 -0.00001 0.00000 -0.00001 1.78844 A7 1.78576 -0.00001 -0.00003 0.00000 -0.00003 1.78574 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00884 0.00001 0.00002 0.00000 0.00002 2.00886 A10 2.12279 0.00000 -0.00001 0.00000 -0.00001 2.12279 A11 2.15153 0.00000 -0.00002 0.00000 -0.00002 2.15151 A12 1.92890 0.00001 0.00003 0.00000 0.00003 1.92893 A13 2.14439 -0.00001 -0.00002 0.00000 -0.00002 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90040 0.00001 0.00005 0.00000 0.00004 1.90044 A17 1.86043 0.00000 0.00003 0.00000 0.00003 1.86046 A18 1.93145 0.00000 -0.00003 0.00000 -0.00003 1.93142 A19 1.91788 0.00000 0.00001 -0.00001 0.00000 1.91787 A20 1.89705 0.00000 -0.00002 0.00001 -0.00002 1.89703 A21 1.91340 0.00000 0.00005 0.00000 0.00004 1.91345 A22 1.92953 -0.00001 -0.00006 -0.00001 -0.00007 1.92946 A23 1.86970 0.00001 0.00002 0.00001 0.00003 1.86973 A24 1.91491 0.00001 0.00002 0.00001 0.00003 1.91494 A25 1.90810 0.00000 0.00003 0.00000 0.00002 1.90813 A26 1.92762 0.00000 -0.00006 0.00000 -0.00005 1.92757 A27 1.94419 0.00000 0.00001 0.00000 0.00001 1.94420 A28 1.92666 -0.00001 -0.00006 0.00000 -0.00006 1.92660 A29 1.88484 0.00001 0.00005 0.00000 0.00005 1.88489 A30 1.91479 0.00001 0.00002 0.00000 0.00003 1.91482 A31 1.90218 0.00000 -0.00001 0.00000 -0.00001 1.90217 A32 1.88999 0.00000 -0.00001 0.00000 -0.00001 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92518 0.00001 0.00003 0.00000 0.00003 1.92521 A35 1.92884 0.00000 -0.00004 0.00000 -0.00004 1.92879 A36 1.89861 0.00000 0.00001 0.00000 0.00001 1.89862 A37 1.89673 0.00000 0.00001 0.00000 0.00001 1.89674 A38 1.89080 0.00000 -0.00001 0.00000 -0.00001 1.89079 A39 1.98480 0.00001 0.00000 0.00000 0.00000 1.98480 A40 2.14652 0.00001 0.00003 -0.00001 0.00002 2.14655 A41 2.15177 -0.00002 -0.00003 0.00000 -0.00002 2.15174 A42 1.92593 0.00001 0.00002 0.00000 0.00002 1.92595 A43 2.10963 0.00000 0.00002 0.00000 0.00003 2.10966 A44 2.24741 -0.00001 -0.00004 0.00000 -0.00005 2.24736 A45 1.99294 0.00001 0.00001 0.00000 0.00001 1.99295 A46 2.08179 -0.00001 -0.00004 0.00001 -0.00003 2.08176 A47 2.20840 0.00001 0.00003 -0.00001 0.00002 2.20843 A48 2.11331 0.00000 0.00003 0.00000 0.00003 2.11334 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00003 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10628 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07643 0.00000 -0.00001 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09913 0.00000 0.00002 0.00000 0.00002 2.09914 A56 2.09612 0.00000 -0.00001 0.00000 -0.00002 2.09610 A57 2.09188 -0.00001 -0.00004 0.00001 -0.00003 2.09185 A58 2.09275 0.00001 0.00004 -0.00001 0.00003 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09583 0.00000 -0.00002 0.00000 -0.00002 2.09581 A62 2.09954 0.00000 0.00002 0.00000 0.00002 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08533 0.00000 -0.00002 0.00000 -0.00002 2.08530 A65 2.09149 0.00000 0.00002 0.00000 0.00002 2.09151 A66 2.09927 0.00000 0.00002 0.00000 0.00002 2.09929 A67 2.13975 0.00000 -0.00001 0.00000 -0.00002 2.13974 A68 2.04375 0.00000 -0.00001 0.00000 -0.00001 2.04374 A69 2.09302 0.00000 0.00001 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 -0.00001 0.00000 -0.00001 2.10127 A72 2.06881 0.00000 0.00001 0.00000 0.00001 2.06882 A73 2.07607 0.00000 -0.00002 0.00000 -0.00002 2.07605 A74 2.13830 0.00000 0.00001 0.00000 0.00001 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10267 0.00000 -0.00002 0.00000 -0.00001 2.10266 A77 2.11856 0.00000 0.00002 0.00000 0.00002 2.11857 A78 2.08167 0.00000 -0.00001 0.00000 -0.00001 2.08166 A79 2.11820 0.00000 0.00004 0.00000 0.00003 2.11823 A80 2.08332 0.00000 -0.00002 0.00000 -0.00002 2.08330 A81 2.08372 0.00000 0.00001 0.00000 0.00001 2.08373 A82 2.05174 0.00000 -0.00001 0.00000 -0.00001 2.05172 A83 2.14768 0.00000 0.00001 0.00000 0.00000 2.14768 A84 3.14153 0.00000 0.00004 -0.00001 0.00003 3.14156 A85 3.14186 0.00000 -0.00003 0.00000 -0.00003 3.14183 D1 0.00032 0.00000 -0.00004 -0.00001 -0.00004 0.00028 D2 3.12750 0.00000 0.00008 -0.00001 0.00007 3.12757 D3 0.00801 0.00000 0.00004 0.00000 0.00004 0.00805 D4 -3.11321 0.00000 0.00004 0.00000 0.00004 -3.11316 D5 1.26617 0.00000 -0.00006 -0.00001 -0.00008 1.26609 D6 -0.84711 0.00000 -0.00008 -0.00001 -0.00010 -0.84721 D7 -2.94833 0.00000 0.00001 -0.00002 -0.00001 -2.94834 D8 0.00499 0.00000 0.00004 0.00000 0.00004 0.00503 D9 3.08674 0.00000 0.00003 0.00000 0.00003 3.08677 D10 -0.00597 0.00000 -0.00004 0.00000 -0.00004 -0.00600 D11 -3.13993 0.00000 -0.00001 -0.00001 -0.00002 -3.13995 D12 -3.08139 0.00000 -0.00003 0.00000 -0.00003 -3.08142 D13 0.06783 0.00000 0.00000 -0.00001 -0.00001 0.06782 D14 -1.58181 0.00000 0.00014 0.00008 0.00022 -1.58159 D15 2.55977 0.00000 0.00016 0.00008 0.00024 2.56001 D16 0.51616 0.00000 0.00015 0.00008 0.00022 0.51638 D17 1.48700 0.00000 0.00012 0.00009 0.00021 1.48720 D18 -0.65461 0.00000 0.00014 0.00009 0.00023 -0.65438 D19 -2.69823 0.00000 0.00013 0.00008 0.00021 -2.69802 D20 -0.00258 0.00000 -0.00003 0.00000 -0.00003 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00082 D23 -3.13526 0.00000 -0.00002 0.00000 -0.00002 -3.13528 D24 0.00403 0.00000 0.00002 0.00000 0.00002 0.00405 D25 3.13764 0.00000 -0.00001 0.00001 0.00000 3.13764 D26 -0.00858 0.00000 0.00002 0.00001 0.00003 -0.00854 D27 -3.13571 0.00000 -0.00010 0.00002 -0.00008 -3.13579 D28 0.01516 0.00000 0.00001 -0.00001 0.00000 0.01516 D29 -3.13628 0.00000 0.00001 0.00001 0.00002 -3.13626 D30 0.95352 0.00000 0.00024 0.00004 0.00027 0.95379 D31 3.07560 0.00000 0.00020 0.00003 0.00023 3.07584 D32 -1.09122 0.00000 0.00016 0.00004 0.00020 -1.09102 D33 3.07740 0.00001 0.00026 0.00003 0.00029 3.07769 D34 -1.08370 0.00000 0.00022 0.00003 0.00025 -1.08345 D35 1.03266 0.00000 0.00019 0.00003 0.00022 1.03288 D36 -1.11061 0.00000 0.00021 0.00004 0.00025 -1.11037 D37 1.01147 0.00000 0.00017 0.00003 0.00021 1.01168 D38 3.12783 0.00000 0.00014 0.00004 0.00018 3.12801 D39 -1.04281 0.00000 0.00007 0.00000 0.00008 -1.04274 D40 1.08898 0.00000 0.00007 0.00001 0.00008 1.08906 D41 -3.13104 0.00000 0.00005 0.00001 0.00006 -3.13098 D42 3.12798 0.00000 0.00004 0.00001 0.00005 3.12803 D43 -1.02340 0.00000 0.00004 0.00001 0.00005 -1.02336 D44 1.03976 0.00000 0.00002 0.00001 0.00003 1.03979 D45 1.02341 0.00000 0.00003 0.00001 0.00003 1.02344 D46 -3.12798 0.00000 0.00002 0.00001 0.00003 -3.12794 D47 -1.06481 0.00000 0.00000 0.00001 0.00001 -1.06480 D48 -0.02871 0.00000 0.00011 -0.00001 0.00010 -0.02861 D49 -3.13855 0.00000 0.00013 0.00000 0.00013 -3.13841 D50 2.04341 0.00000 0.00019 -0.00001 0.00018 2.04359 D51 -1.06643 0.00000 0.00022 0.00000 0.00021 -1.06621 D52 -2.13114 0.00001 0.00021 0.00000 0.00020 -2.13094 D53 1.04221 0.00001 0.00023 0.00000 0.00023 1.04244 D54 1.00716 -0.00001 0.00008 0.00000 0.00008 1.00724 D55 3.10354 -0.00001 0.00012 0.00000 0.00012 3.10365 D56 -1.08921 -0.00001 0.00009 0.00000 0.00009 -1.08912 D57 -1.13148 0.00000 0.00014 -0.00001 0.00013 -1.13135 D58 0.96490 0.00001 0.00017 -0.00001 0.00016 0.96506 D59 3.05533 0.00001 0.00015 -0.00001 0.00014 3.05547 D60 3.08508 0.00000 0.00014 -0.00001 0.00014 3.08521 D61 -1.10173 0.00000 0.00018 -0.00001 0.00017 -1.10156 D62 0.98870 0.00000 0.00015 -0.00001 0.00015 0.98885 D63 2.36971 0.00000 -0.00008 0.00004 -0.00004 2.36967 D64 -0.78767 0.00000 0.00004 0.00004 0.00008 -0.78758 D65 -1.76447 0.00000 -0.00009 0.00005 -0.00005 -1.76452 D66 1.36134 0.00000 0.00004 0.00004 0.00008 1.36142 D67 0.30970 0.00000 -0.00010 0.00004 -0.00006 0.30964 D68 -2.84768 0.00000 0.00003 0.00004 0.00007 -2.84761 D69 -0.01462 0.00000 -0.00004 0.00001 -0.00003 -0.01465 D70 3.13767 0.00000 -0.00004 -0.00002 -0.00005 3.13761 D71 3.10455 0.00000 -0.00004 0.00000 -0.00003 3.10451 D72 -0.02635 0.00000 -0.00003 -0.00002 -0.00006 -0.02641 D73 2.83171 0.00000 0.00018 0.00000 0.00018 2.83189 D74 -0.30758 0.00000 0.00012 0.00001 0.00013 -0.30745 D75 -0.32106 0.00000 0.00018 0.00003 0.00020 -0.32086 D76 2.82283 0.00000 0.00012 0.00003 0.00015 2.82298 D77 3.13267 0.00000 0.00001 0.00001 0.00001 3.13268 D78 -0.02739 0.00000 0.00001 0.00001 0.00001 -0.02738 D79 -0.01121 0.00000 0.00006 0.00000 0.00006 -0.01115 D80 3.11191 0.00000 0.00007 0.00000 0.00006 3.11197 D81 -3.13627 0.00000 -0.00005 -0.00001 -0.00006 -3.13633 D82 -0.00122 0.00000 -0.00008 -0.00001 -0.00008 -0.00131 D83 0.00758 0.00000 -0.00011 0.00000 -0.00011 0.00747 D84 -3.14056 0.00000 -0.00014 0.00000 -0.00013 -3.14069 D85 0.00726 0.00000 0.00003 0.00000 0.00002 0.00728 D86 3.13925 0.00000 -0.00002 0.00000 -0.00002 3.13923 D87 -3.11612 0.00000 0.00003 0.00000 0.00002 -3.11609 D88 0.01587 0.00000 -0.00002 0.00000 -0.00002 0.01586 D89 3.13797 0.00000 -0.00008 0.00000 -0.00008 3.13789 D90 0.00041 0.00000 -0.00008 0.00000 -0.00007 0.00034 D91 0.00597 0.00000 -0.00004 0.00000 -0.00004 0.00593 D92 -3.13159 0.00000 -0.00003 0.00000 -0.00003 -3.13163 D93 -3.14155 0.00000 0.00004 0.00000 0.00004 -3.14151 D94 0.00323 0.00000 0.00007 0.00000 0.00007 0.00329 D95 -0.00399 0.00000 0.00003 0.00000 0.00003 -0.00396 D96 3.14079 0.00000 0.00006 0.00000 0.00006 3.14085 D97 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00001 D98 -3.13509 0.00000 0.00009 0.00000 0.00009 -3.13501 D99 3.13834 0.00000 0.00003 0.00000 0.00003 3.13837 D100 0.00331 0.00000 0.00006 0.00000 0.00006 0.00337 D101 -3.10982 0.00000 0.00008 0.00001 0.00009 -3.10973 D102 0.02732 0.00000 -0.00001 0.00001 0.00000 0.02732 D103 0.00172 0.00000 0.00006 0.00000 0.00006 0.00179 D104 3.13886 0.00000 -0.00004 0.00000 -0.00003 3.13883 D105 -0.02203 0.00000 0.00001 -0.00002 -0.00001 -0.02204 D106 3.10893 0.00000 -0.00010 -0.00001 -0.00011 3.10883 D107 -3.13282 0.00000 0.00004 -0.00001 0.00002 -3.13280 D108 -0.00186 0.00000 -0.00008 0.00000 -0.00008 -0.00193 D109 3.13912 0.00000 -0.00001 0.00001 0.00000 3.13912 D110 -0.00045 0.00000 -0.00002 0.00000 -0.00003 -0.00047 D111 0.00201 0.00000 0.00009 0.00001 0.00009 0.00211 D112 -3.13755 0.00000 0.00007 0.00000 0.00007 -3.13748 D113 -3.14037 0.00000 -0.00002 -0.00001 -0.00003 -3.14039 D114 0.00077 0.00000 -0.00008 0.00000 -0.00008 0.00069 D115 -0.00081 0.00000 -0.00001 0.00000 0.00000 -0.00081 D116 3.14033 0.00000 -0.00006 0.00001 -0.00005 3.14028 D117 0.00071 0.00000 -0.00001 -0.00001 -0.00001 0.00070 D118 3.14122 0.00000 -0.00007 0.00000 -0.00007 3.14116 D119 -3.14042 0.00000 0.00005 -0.00001 0.00004 -3.14038 D120 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00007 D121 3.13179 0.00000 -0.00006 0.00001 -0.00005 3.13174 D122 0.00064 0.00000 0.00005 0.00000 0.00005 0.00069 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00874 D124 -3.13989 0.00000 0.00011 0.00000 0.00010 -3.13979 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001323 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-1.950760D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992843 7.928310 6.677978 2 9 0 -2.006147 10.812786 2.835734 3 9 0 2.412821 9.468115 0.000673 4 8 0 1.072940 8.393315 4.472266 5 7 0 1.117117 11.170506 5.083930 6 7 0 2.152939 10.907367 5.912635 7 7 0 2.697881 12.553081 4.460819 8 7 0 -0.511527 7.358185 6.486443 9 7 0 3.790057 4.280696 11.977673 10 6 0 3.071659 11.760999 5.500514 11 6 0 1.462122 12.146980 4.227129 12 6 0 -0.104716 10.396365 5.145729 13 6 0 -0.064385 9.169134 4.193999 14 6 0 -1.365317 8.319907 4.372669 15 6 0 -1.374334 7.104764 3.433967 16 6 0 -1.499578 7.859695 5.800845 17 6 0 -2.209195 7.235896 8.041017 18 6 0 -0.890982 7.007018 7.765560 19 6 0 2.997938 4.743160 11.267746 20 6 0 0.109633 6.428525 8.681397 21 6 0 -0.108239 6.397973 10.064275 22 6 0 0.833015 5.842884 10.916219 23 6 0 2.017508 5.315248 10.389187 24 6 0 2.251077 5.347944 9.010042 25 6 0 1.300342 5.901863 8.167077 26 6 0 0.062930 9.652253 2.751875 27 6 0 1.188426 9.324861 1.997795 28 6 0 1.313934 9.798826 0.702166 29 6 0 0.353926 10.599551 0.106117 30 6 0 -0.774585 10.932302 0.847020 31 6 0 -0.898506 10.457771 2.141549 32 1 0 4.043340 11.818546 5.970366 33 1 0 0.791322 12.526676 3.469975 34 1 0 0.903437 7.945378 5.320770 35 1 0 -2.219727 8.957744 4.136407 36 1 0 -2.757682 7.022380 8.946283 37 1 0 -1.011269 6.825186 10.486087 38 1 0 0.658532 5.824713 11.985786 39 1 0 3.169585 4.939218 8.604701 40 1 0 1.474963 5.923443 7.097888 41 1 0 1.961462 8.704542 2.430869 42 1 0 0.486534 10.952860 -0.909179 43 1 0 -1.557679 11.555710 0.432483 44 1 0 -0.946340 11.045134 4.901519 45 1 0 -0.209517 10.061773 6.178121 46 1 0 -0.495482 6.482368 3.615068 47 1 0 -2.271224 6.503844 3.600364 48 1 0 -1.365528 7.427211 2.390407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904753 0.000000 3 F 8.728035 5.419685 0.000000 4 O 4.648869 4.244154 4.790158 0.000000 5 N 5.472165 3.864858 5.515114 2.844094 0.000000 6 N 5.994964 5.174384 6.090179 3.092170 1.352375 7 N 7.660851 5.272324 5.430577 4.465894 2.190569 8 N 2.553166 5.243647 7.420838 2.763863 4.376450 9 N 9.348775 12.642754 13.124581 8.979282 10.106323 10 C 7.270083 5.812423 5.994967 4.048885 2.083856 11 C 6.606856 3.967989 5.093434 3.781739 1.344113 12 C 4.096384 3.020748 5.802692 2.419222 1.447753 13 C 4.035549 2.883906 4.879541 1.404577 2.488658 14 C 2.848971 2.997879 5.891270 2.441394 3.846334 15 C 3.717715 3.808740 5.631650 2.954248 5.045787 16 C 1.733179 4.215358 7.178850 2.944100 4.280483 17 C 1.717969 6.319046 9.539024 4.984778 5.940528 18 C 2.539574 6.326978 8.790084 4.077327 5.343990 19 C 8.191497 11.531698 12.231701 7.950334 9.115253 20 C 3.986026 7.607236 9.481495 4.743959 6.036818 21 C 4.704241 8.680117 10.819316 6.053688 7.005884 22 C 6.078559 9.902272 11.609790 6.934464 7.904420 23 C 6.760532 10.171892 11.194812 6.736221 7.952390 24 C 6.292496 9.279576 9.908113 5.590502 7.113539 25 C 4.975475 7.967010 8.980307 4.462138 6.107206 26 C 5.265360 2.373805 3.622845 2.358981 2.975716 27 C 6.429422 3.622341 2.346947 2.646530 3.596626 28 C 7.599834 4.074698 1.344996 4.030780 4.595661 29 C 7.843834 3.614723 2.351661 4.944462 5.068241 30 C 6.924211 2.342224 3.608282 4.796061 4.646147 31 C 5.600322 1.354547 4.065421 3.685216 3.637078 32 H 8.071091 6.887216 6.619694 4.774912 3.125460 33 H 6.764329 3.341483 4.901031 4.262460 2.133118 34 H 4.125930 4.781538 5.735887 0.974340 3.240864 35 H 2.849038 2.275643 6.230993 3.357534 4.114444 36 H 2.453817 7.229854 10.617893 6.047310 6.865769 37 H 4.432292 8.684390 11.342547 6.555074 7.252250 38 H 6.777204 10.756618 12.648907 7.951254 8.742049 39 H 7.114946 9.724607 9.752584 5.779596 7.445630 40 H 4.914988 7.361369 7.988413 3.627090 5.631674 41 H 6.571576 4.511156 2.587010 2.248029 3.719225 42 H 8.878001 4.500828 2.596706 5.987912 6.030121 43 H 7.363690 2.555128 4.506593 5.765478 5.379487 44 H 4.130202 2.333376 6.147296 3.360638 2.075294 45 H 3.542376 3.868262 6.737206 2.708946 2.046094 46 H 4.208203 4.652095 5.516952 2.616573 5.170751 47 H 3.467210 4.384280 6.609459 3.938749 5.954793 48 H 4.613298 3.474310 4.914472 3.348674 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474966 6.433536 0.000000 9 N 9.131134 11.230685 7.624183 0.000000 10 C 1.320068 1.359437 5.761601 9.920919 0.000000 11 C 2.203360 1.321600 5.650871 11.285771 2.088324 12 C 2.438497 3.602092 3.345676 9.962235 3.475263 13 C 3.300256 4.376346 2.955465 9.966902 4.273116 14 C 4.630828 5.868313 2.474249 10.036393 5.727120 15 C 5.748499 6.879063 3.182180 10.375028 6.761509 16 C 4.758328 6.437562 1.302997 8.884969 6.017191 17 C 6.085879 8.072773 2.305153 7.760250 7.403927 18 C 5.283134 7.386478 1.379654 6.861986 6.590394 19 C 8.209062 10.364321 6.481941 1.159879 9.083858 20 C 5.648111 7.875435 2.463316 5.387404 6.879454 21 C 6.533275 8.783984 3.726329 4.831218 7.726689 22 C 7.240652 9.496139 4.871021 3.508734 8.328594 23 C 7.164472 9.380548 5.079471 2.595286 8.158313 24 C 6.364805 8.532822 4.247541 3.509175 7.356454 25 C 5.555583 7.741328 2.868497 4.831925 6.676646 26 C 3.991723 4.275307 4.420379 11.307540 4.588494 27 C 4.331348 4.332013 5.187063 11.480856 4.663730 28 C 5.392752 4.860936 6.538111 12.795233 5.473925 29 C 6.086611 5.317313 7.208607 13.880517 6.150979 30 C 5.850766 5.267303 6.681811 13.746681 6.093876 31 C 4.871810 4.764801 5.351195 12.525502 5.361274 32 H 2.099332 2.151403 6.395933 9.642151 1.080850 33 H 3.231524 2.148822 6.124524 12.221682 3.147902 34 H 3.268782 5.019010 1.925023 8.128765 4.392318 35 H 5.106488 6.100373 3.316505 10.930586 6.141481 36 H 6.957754 8.970574 3.347953 7.718746 8.264929 37 H 6.898759 9.103320 4.065831 5.634890 8.117173 38 H 8.059144 10.298302 5.827808 3.491490 9.117096 39 H 6.625677 8.681311 4.887638 3.492216 7.495483 40 H 5.167589 7.238905 2.525568 5.645403 6.259241 41 H 4.124536 4.412965 4.937209 10.679683 4.471821 42 H 7.022543 6.023922 8.283299 14.882943 6.958457 43 H 6.649895 5.944075 7.440705 14.656586 6.867158 44 H 3.262953 3.968433 4.036662 10.874880 4.124993 45 H 2.523233 4.196272 2.737820 9.113300 3.756679 46 H 5.645667 6.911325 3.002018 9.651236 6.644046 47 H 6.656637 7.875636 3.486529 10.576427 7.732700 48 H 6.074305 6.860935 4.184686 11.331208 6.938524 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346474 1.553548 0.000000 14 C 4.760471 2.549199 1.563820 0.000000 15 C 5.839395 3.921314 2.560320 1.535519 0.000000 16 C 5.443259 2.968083 2.521183 1.506489 2.487513 17 C 7.221015 4.774945 4.810111 3.917140 4.683920 18 C 6.669093 4.355388 4.256061 3.668839 4.359574 19 C 10.331775 8.891810 8.888474 8.909164 9.276963 20 C 7.373632 5.318896 5.260984 4.931322 5.494996 21 C 8.342026 6.338711 6.491640 6.137463 6.787012 22 C 9.213106 7.410269 7.553642 7.333918 7.902457 23 C 9.216940 7.603647 7.587297 7.527946 7.942421 24 C 8.350185 6.780062 6.569409 6.589089 6.879145 25 C 7.385855 5.594934 5.321926 5.229743 5.568051 26 C 3.218349 2.512438 1.526216 2.538112 3.003445 27 C 3.606826 3.567888 2.533199 3.629265 3.682277 28 C 4.238059 4.702645 3.806465 4.778931 4.684815 29 C 4.539313 5.064515 4.351075 5.133813 5.125915 30 C 4.231245 4.383474 3.849079 4.427614 4.658545 31 C 3.574302 3.107888 2.562985 3.125104 3.624833 32 H 3.132001 4.461949 5.200795 6.636767 7.616052 33 H 1.080474 2.854690 3.539708 4.812780 5.838535 34 H 4.377401 2.656002 1.924544 2.487250 3.074882 35 H 4.871906 2.749843 2.166449 1.092095 2.154448 36 H 8.144857 5.732907 5.869123 4.953806 5.683843 37 H 8.579844 6.488034 6.780933 6.303445 7.066992 38 H 10.040597 8.262502 8.509977 8.263263 8.882831 39 H 8.604092 7.243341 6.914120 7.064311 7.216182 40 H 6.853746 5.129653 4.619164 4.608367 4.789398 41 H 3.914877 3.808125 2.725533 3.871175 3.833149 42 H 5.362774 6.109105 5.433932 6.185444 6.093734 43 H 4.885503 5.066544 4.698369 5.102204 5.371540 44 H 2.733049 1.090353 2.190389 2.807505 4.226512 45 H 3.308902 1.090307 2.180506 2.762178 4.198939 46 H 6.024505 4.220781 2.782034 2.169590 1.092041 47 H 6.795270 4.715255 3.510884 2.171453 1.092338 48 H 5.800463 4.242325 2.824927 2.173999 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734821 6.613603 5.702110 0.000000 20 C 3.596580 2.537498 1.474666 4.227525 0.000000 21 C 4.716915 3.034749 2.503540 3.719555 1.400269 22 C 5.972903 4.411611 3.775450 2.453540 2.420886 23 C 6.316407 5.202674 4.266711 1.435407 2.792118 24 C 5.538524 4.939372 3.764810 2.453731 2.421042 25 C 4.155925 3.756646 2.486863 3.720023 1.399888 26 C 3.866642 6.243106 5.748414 10.258340 6.749358 27 C 4.882138 7.240728 6.554651 10.497539 7.363633 28 C 6.137802 8.534623 7.908690 11.833305 8.745135 29 C 6.585759 8.991463 8.551208 12.879056 9.539001 30 C 5.874258 8.214324 7.955350 12.693657 9.079829 31 C 4.527885 6.848512 6.598277 11.451049 7.747308 32 H 6.813602 8.023868 7.121871 8.900347 7.202503 33 H 5.697534 7.608540 7.193665 11.236437 8.050531 34 H 2.451998 4.194232 3.174501 7.071610 3.771575 35 H 2.120066 4.267417 4.329162 9.789931 5.699105 36 H 3.489656 1.079784 2.208826 6.611445 2.940123 37 H 4.822877 2.753557 2.729248 4.584710 2.161173 38 H 6.859452 5.077056 4.648564 2.675474 3.403655 39 H 6.179958 5.875691 4.633375 2.675763 3.404001 40 H 3.778794 4.023064 2.686562 4.593499 2.150984 41 H 4.904009 7.143183 6.283069 9.739468 6.904971 42 H 7.650930 10.059264 9.629035 13.897663 10.610881 43 H 6.517915 8.773543 8.655005 13.585559 9.854569 44 H 3.355873 5.095247 4.950977 9.787801 6.059342 45 H 2.579873 3.931244 3.509399 8.029925 4.423656 46 H 2.771797 4.805585 4.202174 8.590246 5.102622 47 H 2.697385 4.501017 4.416686 9.468518 5.611688 48 H 3.440364 5.716448 5.412396 10.249445 6.538351 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789203 2.407534 1.386114 0.000000 26 C 8.005675 9.042170 8.997696 7.904412 6.702316 27 C 8.678486 9.580646 9.337015 8.131218 7.056166 28 C 10.061683 10.963924 10.697470 9.471504 8.420890 29 C 10.818122 11.820055 11.680449 10.509921 9.377795 30 C 10.293781 11.396285 11.419283 10.342853 9.121067 31 C 8.937341 10.064302 10.147523 9.121754 7.867542 32 H 7.961049 8.395009 8.119289 7.370245 6.881621 33 H 9.047376 10.006066 10.068949 9.184629 8.136954 34 H 5.091050 5.977833 5.817869 4.708877 3.526323 35 H 6.793410 8.061478 8.385654 7.534657 6.162434 36 H 2.942675 4.262038 5.272449 5.281616 4.281388 37 H 1.084389 2.133381 3.385675 3.873481 3.402041 38 H 2.146805 1.083858 2.157661 3.408601 3.873037 39 H 3.873300 3.408707 2.157097 1.083981 2.147619 40 H 3.395756 3.872755 3.390709 2.142402 1.083569 41 H 8.238496 9.025721 8.650161 7.391627 6.418425 42 H 11.896110 12.886890 12.719262 11.529078 10.418890 43 H 11.021549 12.176228 12.282561 11.252444 9.997911 44 H 6.996611 8.148995 8.469386 7.717604 6.493434 45 H 5.341899 6.429267 6.724747 6.024490 4.851853 46 H 6.461374 7.448534 7.318879 6.159241 4.927754 47 H 6.817027 7.974641 8.117519 7.145063 5.828665 48 H 7.844001 8.946125 8.937886 7.824497 6.542436 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390395 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384319 32 H 5.558342 5.490930 6.267603 7.034709 7.088476 33 H 3.050988 3.546353 3.921104 3.901367 3.445864 34 H 3.196732 3.609204 4.993524 5.877006 5.634883 35 H 2.758586 4.040290 4.998819 5.055933 4.099681 36 H 7.296765 8.315929 9.604799 10.031290 9.209680 37 H 8.304472 9.118012 10.486859 11.128942 10.480268 38 H 10.013488 10.596782 11.980952 12.806967 12.337479 39 H 8.131395 8.173743 9.460935 10.592131 10.566700 40 H 5.897940 6.136994 7.479959 8.485727 8.320005 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162193 43 H 3.410147 3.868848 3.377208 2.162173 1.083382 44 H 2.753128 3.993517 4.929167 4.988498 4.059703 45 H 3.461372 4.469050 5.690002 6.121756 5.431183 46 H 3.332431 3.678435 4.770521 5.475895 5.248037 47 H 4.010074 4.742946 5.666552 5.989657 5.425133 48 H 2.668701 3.205916 3.956542 4.270625 3.875166 31 32 33 34 35 31 C 0.000000 32 H 6.397920 0.000000 33 H 2.983387 4.162815 0.000000 34 H 4.434700 5.028160 4.942297 0.000000 35 H 2.824034 7.125559 4.716760 3.490237 0.000000 36 H 7.846200 8.838166 8.537134 5.234507 5.212478 37 H 9.101632 8.418696 9.218576 5.621515 6.806365 38 H 10.990842 9.141567 10.837573 6.998546 8.928214 39 H 9.422109 7.418107 9.465256 4.995661 8.072105 40 H 7.124520 6.528407 7.565170 2.751911 5.623885 41 H 3.367036 5.153569 4.130094 3.169744 4.522755 42 H 3.386796 7.792844 4.663344 6.930442 6.063190 43 H 2.135623 7.880904 3.960674 6.556443 4.572395 44 H 2.822184 5.161153 2.695135 3.633996 2.562052 45 H 4.114053 4.606105 3.796245 2.540244 3.070573 46 H 4.258816 7.390746 6.181470 2.647035 3.061421 47 H 4.432385 8.587006 6.758009 3.887967 2.512294 48 H 3.076416 7.832993 5.641100 3.742155 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726892 2.457291 0.000000 39 H 6.291958 4.957421 4.303629 0.000000 40 H 4.747579 4.298183 4.956597 2.472029 0.000000 41 H 8.218918 8.789519 10.064169 7.331673 5.454564 42 H 11.095212 12.212010 13.878314 11.570504 9.507111 43 H 9.719870 11.124360 13.085669 11.528666 9.238343 44 H 5.985284 6.999970 8.945124 8.242366 6.076056 45 H 4.836712 5.447649 7.241213 6.599029 4.561712 46 H 5.816443 6.898874 8.475446 6.380476 4.040432 47 H 5.392993 7.007419 8.908423 7.556047 5.157854 48 H 6.714275 8.125760 9.936605 8.085469 5.700008 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518390 0.000000 44 H 4.476360 5.985470 4.539462 0.000000 45 H 4.538405 7.176931 6.087836 1.771897 0.000000 46 H 3.518090 6.435718 6.082426 4.762044 4.411707 47 H 4.911865 6.909048 6.005494 4.906286 4.853280 48 H 3.563997 5.171808 4.573280 4.423887 4.756475 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318854 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4659064858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4234497625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000049 -0.000110 0.000191 Rot= 1.000000 0.000006 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2150 333. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3635 3461. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000001407 0.000001860 2 9 0.000000299 0.000002134 0.000001496 3 9 -0.000001667 -0.000000450 -0.000000616 4 8 0.000000684 -0.000000489 -0.000002005 5 7 0.000000695 -0.000000994 0.000000264 6 7 0.000001876 -0.000000863 -0.000000512 7 7 0.000002370 -0.000000991 -0.000000956 8 7 -0.000001458 -0.000000302 -0.000001060 9 7 0.000000645 -0.000002938 -0.000001652 10 6 0.000001488 -0.000001804 -0.000000145 11 6 0.000001952 -0.000001240 0.000000227 12 6 0.000001471 0.000001057 0.000000078 13 6 -0.000000059 0.000000109 0.000001222 14 6 -0.000000384 0.000001562 0.000000297 15 6 -0.000002229 0.000001846 0.000000395 16 6 0.000001218 0.000000977 0.000001775 17 6 -0.000000007 0.000001244 0.000000686 18 6 -0.000000729 0.000001374 0.000001120 19 6 -0.000000779 -0.000003139 -0.000001630 20 6 0.000000428 -0.000000013 -0.000000874 21 6 0.000000676 -0.000001011 0.000000368 22 6 -0.000000380 -0.000000636 -0.000000423 23 6 0.000000161 -0.000001424 -0.000001153 24 6 -0.000000865 -0.000001665 -0.000001871 25 6 -0.000000378 -0.000000658 -0.000000839 26 6 0.000000403 0.000000349 0.000000874 27 6 -0.000001108 -0.000000263 -0.000000245 28 6 -0.000001001 -0.000000333 -0.000000183 29 6 -0.000001151 0.000001111 0.000000183 30 6 0.000000115 0.000001319 -0.000000005 31 6 -0.000000359 0.000000563 0.000000827 32 1 0.000002589 -0.000002474 -0.000001157 33 1 0.000001930 0.000000256 0.000000483 34 1 -0.000001279 0.000000399 -0.000000675 35 1 -0.000000373 0.000001383 0.000001139 36 1 0.000000379 0.000001492 0.000000799 37 1 0.000001163 0.000000137 0.000000643 38 1 0.000000865 -0.000000891 -0.000000469 39 1 -0.000000794 -0.000002284 -0.000001781 40 1 -0.000000952 -0.000001222 -0.000000549 41 1 -0.000001128 -0.000000755 -0.000000444 42 1 -0.000001020 0.000000708 0.000000496 43 1 -0.000000159 0.000001912 0.000001345 44 1 0.000001304 0.000000565 0.000001171 45 1 0.000001240 0.000000681 0.000000126 46 1 -0.000001767 0.000000786 0.000000174 47 1 -0.000002007 0.000002035 0.000000783 48 1 -0.000001920 0.000001433 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001975 RMS 0.000000304 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 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= -1.95D-08 DEPred=-1.95D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.28D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00266 0.00364 0.00463 0.00580 Eigenvalues --- 0.00775 0.00875 0.00917 0.01230 0.01384 Eigenvalues --- 0.01447 0.01651 0.01761 0.01835 0.01919 Eigenvalues --- 0.01974 0.02022 0.02089 0.02097 0.02153 Eigenvalues --- 0.02180 0.02203 0.02258 0.02314 0.02352 Eigenvalues --- 0.02460 0.02507 0.02569 0.02763 0.02817 Eigenvalues --- 0.03133 0.03570 0.03890 0.04351 0.04501 Eigenvalues --- 0.04753 0.04859 0.05179 0.05296 0.05310 Eigenvalues --- 0.05428 0.05820 0.06298 0.06552 0.07060 Eigenvalues --- 0.07619 0.07964 0.08615 0.08836 0.10386 Eigenvalues --- 0.11368 0.11974 0.12452 0.13462 0.13827 Eigenvalues --- 0.13904 0.14420 0.14541 0.14634 0.15049 Eigenvalues --- 0.15183 0.15604 0.15766 0.16204 0.16469 Eigenvalues --- 0.17424 0.17779 0.18610 0.19371 0.19714 Eigenvalues --- 0.20030 0.20392 0.21278 0.21746 0.21971 Eigenvalues --- 0.22160 0.22463 0.22701 0.22843 0.23600 Eigenvalues --- 0.23952 0.24117 0.24920 0.25297 0.25702 Eigenvalues --- 0.27571 0.27825 0.28799 0.29781 0.30374 Eigenvalues --- 0.31102 0.31323 0.32368 0.32504 0.33714 Eigenvalues --- 0.33740 0.34297 0.34432 0.34771 0.34951 Eigenvalues --- 0.35058 0.35220 0.35436 0.35514 0.35554 Eigenvalues --- 0.35777 0.35832 0.35986 0.36062 0.36331 Eigenvalues --- 0.36520 0.36866 0.37133 0.38659 0.39409 Eigenvalues --- 0.39920 0.41684 0.42277 0.42796 0.43980 Eigenvalues --- 0.44725 0.45238 0.46592 0.47187 0.47548 Eigenvalues --- 0.48143 0.48786 0.49721 0.49972 0.50283 Eigenvalues --- 0.51668 0.52167 0.53926 0.56380 0.59264 Eigenvalues --- 0.61725 0.62637 1.25091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-4.70646391D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.77117 0.00575 0.09540 0.01100 0.11668 Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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-0.00001 3.13922 D87 -3.11609 0.00000 0.00000 0.00000 0.00000 -3.11609 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00337 D101 -3.10973 0.00000 0.00000 0.00001 0.00001 -3.10972 D102 0.02732 0.00000 0.00000 0.00001 0.00000 0.02732 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00179 D104 3.13883 0.00000 0.00000 0.00001 0.00001 3.13883 D105 -0.02204 0.00000 0.00001 -0.00001 -0.00001 -0.02204 D106 3.10883 0.00000 0.00000 -0.00001 -0.00001 3.10882 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14040 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00001 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00001 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13979 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 0.000242 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.969584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928308 6.677977 2 9 0 -2.006155 10.812783 2.835721 3 9 0 2.412813 9.468097 0.000667 4 8 0 1.072938 8.393331 4.472262 5 7 0 1.117109 11.170505 5.083944 6 7 0 2.152892 10.907380 5.912700 7 7 0 2.697910 12.553057 4.460872 8 7 0 -0.511530 7.358178 6.486438 9 7 0 3.790090 4.280710 11.977646 10 6 0 3.071635 11.760998 5.500602 11 6 0 1.462159 12.146956 4.227136 12 6 0 -0.104733 10.396378 5.145716 13 6 0 -0.064392 9.169140 4.193994 14 6 0 -1.365320 8.319907 4.372666 15 6 0 -1.374333 7.104769 3.433958 16 6 0 -1.499579 7.859691 5.800843 17 6 0 -2.209194 7.235900 8.041017 18 6 0 -0.890981 7.007021 7.765558 19 6 0 2.997955 4.743163 11.267729 20 6 0 0.109638 6.428531 8.681393 21 6 0 -0.108218 6.398001 10.064274 22 6 0 0.833041 5.842916 10.916216 23 6 0 2.017519 5.315252 10.389177 24 6 0 2.251069 5.347922 9.010027 25 6 0 1.300333 5.901844 8.167066 26 6 0 0.062923 9.652251 2.751868 27 6 0 1.188416 9.324849 1.997788 28 6 0 1.313927 9.798813 0.702160 29 6 0 0.353924 10.599543 0.106109 30 6 0 -0.774587 10.932296 0.847010 31 6 0 -0.898512 10.457766 2.141539 32 1 0 4.043297 11.818548 5.970494 33 1 0 0.791395 12.526644 3.469945 34 1 0 0.903430 7.945395 5.320765 35 1 0 -2.219735 8.957738 4.136408 36 1 0 -2.757680 7.022383 8.946283 37 1 0 -1.011235 6.825235 10.486093 38 1 0 0.658572 5.824770 11.985786 39 1 0 3.169565 4.939174 8.604680 40 1 0 1.474939 5.923401 7.097875 41 1 0 1.961449 8.704527 2.430864 42 1 0 0.486535 10.952852 -0.909186 43 1 0 -1.557680 11.555707 0.432472 44 1 0 -0.946349 11.045149 4.901492 45 1 0 -0.209555 10.061792 6.178108 46 1 0 -0.495471 6.482383 3.615049 47 1 0 -2.271214 6.503837 3.600359 48 1 0 -1.365538 7.427219 2.390398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904761 0.000000 3 F 8.728032 5.419685 0.000000 4 O 4.648873 4.244152 4.790151 0.000000 5 N 5.472157 3.864874 5.515138 2.844082 0.000000 6 N 5.994925 5.174400 6.090257 3.092185 1.352375 7 N 7.660845 5.272370 5.430624 4.465869 2.190571 8 N 2.553166 5.243656 7.420833 2.763872 4.376447 9 N 9.348779 12.642753 13.124553 8.979273 10.106296 10 C 7.270051 5.812457 5.995058 4.048883 2.083856 11 C 6.606866 3.968029 5.093434 3.781704 1.344112 12 C 4.096386 3.020741 5.802695 2.419224 1.447752 13 C 4.035550 2.883905 4.879540 1.404576 2.488658 14 C 2.848973 2.997882 5.891265 2.441396 3.846334 15 C 3.717722 3.808734 5.631632 2.954252 5.045786 16 C 1.733180 4.215366 7.178845 2.944104 4.280478 17 C 1.717969 6.319052 9.539019 4.984782 5.940512 18 C 2.539574 6.326984 8.790079 4.077332 5.343976 19 C 8.191499 11.531702 12.231683 7.950333 9.115234 20 C 3.986027 7.607241 9.481486 4.743962 6.036800 21 C 4.704245 8.680117 10.819301 6.053683 7.005848 22 C 6.078563 9.902272 11.609773 6.934459 7.904384 23 C 6.760534 10.171897 11.194799 6.736222 7.952372 24 C 6.292494 9.279586 9.908106 5.590512 7.113541 25 C 4.975472 7.967021 8.980303 4.462152 6.107209 26 C 5.265361 2.373804 3.622844 2.358976 2.975733 27 C 6.429419 3.622342 2.346947 2.646522 3.596650 28 C 7.599833 4.074698 1.344996 4.030772 4.595684 29 C 7.843838 3.614723 2.351661 4.944455 5.068263 30 C 6.924217 2.342224 3.608281 4.796055 4.646168 31 C 5.600326 1.354547 4.065421 3.685211 3.637097 32 H 8.071047 6.887251 6.619813 4.774918 3.125461 33 H 6.764365 3.341533 4.900979 4.262415 2.133119 34 H 4.125927 4.781532 5.735879 0.974340 3.240845 35 H 2.849034 2.275652 6.230996 3.357536 4.114449 36 H 2.453817 7.229861 10.617889 6.047314 6.865754 37 H 4.432302 8.684388 11.342529 6.555064 7.252202 38 H 6.777209 10.756613 12.648884 7.951243 8.742000 39 H 7.114942 9.724620 9.752582 5.779613 7.445646 40 H 4.914983 7.361387 7.988419 3.627121 5.631701 41 H 6.571568 4.511156 2.587011 2.248021 3.719246 42 H 8.878006 4.500828 2.596705 5.987904 6.030142 43 H 7.363698 2.555127 4.506594 5.765473 5.379505 44 H 4.130223 2.333365 6.147288 3.360640 2.075299 45 H 3.542361 3.868243 6.737214 2.708960 2.046088 46 H 4.208218 4.652083 5.516916 2.616571 5.170741 47 H 3.467217 4.384283 6.609442 3.938750 5.954792 48 H 4.613301 3.474298 4.914462 3.348685 5.237453 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474947 6.433521 0.000000 9 N 9.131086 11.230605 7.624179 0.000000 10 C 1.320067 1.359437 5.761577 9.920836 0.000000 11 C 2.203359 1.321601 5.650867 11.285721 2.088323 12 C 2.438495 3.602094 3.345695 9.962243 3.475262 13 C 3.300269 4.376349 2.955472 9.966896 4.273128 14 C 4.630825 5.868320 2.474250 10.036388 5.727122 15 C 5.748507 6.879066 3.182182 10.375026 6.761518 16 C 4.758305 6.437555 1.302996 8.884965 6.017171 17 C 6.085827 8.072748 2.305153 7.760257 7.403876 18 C 5.283091 7.386447 1.379653 6.861988 6.590345 19 C 8.209021 10.364255 6.481939 1.159880 9.083787 20 C 5.648064 7.875390 2.463315 5.387406 6.879394 21 C 6.533199 8.783916 3.726327 4.831223 7.726597 22 C 7.240578 9.496062 4.871019 3.508741 8.328497 23 C 7.164430 9.380488 5.079469 2.595287 8.158245 24 C 6.364797 8.532787 4.247539 3.509172 7.356421 25 C 5.555575 7.741301 2.868496 4.831923 6.676618 26 C 3.991764 4.275339 4.420383 11.307528 4.588541 27 C 4.331415 4.332052 5.187060 11.480836 4.663801 28 C 5.392820 4.860986 6.538109 12.795211 5.474007 29 C 6.086670 5.317372 7.208610 13.880499 6.151056 30 C 5.850810 5.267361 6.681817 13.746670 6.093939 31 C 4.871846 4.764850 5.351201 12.525494 5.361324 32 H 2.099333 2.151402 6.395901 9.642043 1.080850 33 H 3.231524 2.148821 6.124532 12.221644 3.147901 34 H 3.268776 5.018976 1.925027 8.128762 4.392298 35 H 5.106485 6.100395 3.316504 10.930581 6.141489 36 H 6.957697 8.970548 3.347952 7.718758 8.264872 37 H 6.898661 9.103240 4.065829 5.634896 8.117062 38 H 8.059050 10.298208 5.827805 3.491503 9.116978 39 H 6.625697 8.681292 4.887637 3.492208 7.495477 40 H 5.167621 7.238908 2.525569 5.645398 6.259254 41 H 4.124608 4.412991 4.937202 10.679659 4.471892 42 H 7.022603 6.023982 8.283301 14.882923 6.958537 43 H 6.649931 5.944136 7.440711 14.656577 6.867215 44 H 3.262947 3.968445 4.036692 10.874900 4.124994 45 H 2.523216 4.196266 2.737843 9.113326 3.756664 46 H 5.645673 6.911308 3.002025 9.651239 6.644045 47 H 6.656637 7.875641 3.486522 10.576418 7.732703 48 H 6.074330 6.860953 4.184691 11.331210 6.938553 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346468 1.553549 0.000000 14 C 4.760476 2.549200 1.563820 0.000000 15 C 5.839390 3.921313 2.560318 1.535518 0.000000 16 C 5.443261 2.968091 2.521186 1.506491 2.487517 17 C 7.221011 4.774950 4.810112 3.917142 4.683929 18 C 6.669081 4.355399 4.256064 3.668840 4.359581 19 C 10.331737 8.891825 8.888474 8.909162 9.276964 20 C 7.373609 5.318907 5.260986 4.931322 5.495002 21 C 8.341988 6.338710 6.491635 6.137462 6.787022 22 C 9.213062 7.410270 7.553636 7.333916 7.902466 23 C 9.216906 7.603662 7.587299 7.527945 7.942425 24 C 8.350168 6.780089 6.569418 6.589088 6.879143 25 C 7.385843 5.594962 5.321936 5.229743 5.568050 26 C 3.218359 2.512438 1.526215 2.538110 3.003434 27 C 3.606829 3.567893 2.533199 3.629259 3.682258 28 C 4.238066 4.702645 3.806463 4.778927 4.684798 29 C 4.539332 5.064512 4.351074 5.133814 5.125904 30 C 4.231275 4.383468 3.849078 4.427617 4.658536 31 C 3.574332 3.107883 2.562983 3.125105 3.624823 32 H 3.132000 4.461948 5.200810 6.636768 7.616065 33 H 1.080474 2.854696 3.539697 4.812792 5.838528 34 H 4.377365 2.656003 1.924538 2.487244 3.074882 35 H 4.871929 2.749840 2.166450 1.092095 2.154446 36 H 8.144854 5.732912 5.869124 4.953808 5.683852 37 H 8.579798 6.488022 6.780922 6.303444 7.067007 38 H 10.040540 8.262493 8.509966 8.263259 8.882841 39 H 8.604084 7.243378 6.914134 7.064311 7.216175 40 H 6.853755 5.129699 4.619187 4.608370 4.789392 41 H 3.914869 3.808134 2.725532 3.871165 3.833127 42 H 5.362792 6.109100 5.433930 6.185445 6.093724 43 H 4.885537 5.066534 4.698367 5.102209 5.371535 44 H 2.733066 1.090353 2.190391 2.807515 4.226515 45 H 3.308902 1.090306 2.180506 2.762169 4.198935 46 H 6.024480 4.220779 2.782027 2.169588 1.092042 47 H 6.795272 4.715256 3.510884 2.171453 1.092339 48 H 5.800465 4.242324 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431265 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734818 6.613608 5.702112 0.000000 20 C 3.596577 2.537500 1.474667 4.227526 0.000000 21 C 4.716913 3.034756 2.503541 3.719557 1.400270 22 C 5.972901 4.411617 3.775452 2.453543 2.420886 23 C 6.316404 5.202676 4.266712 1.435408 2.792119 24 C 5.538521 4.939371 3.764809 2.453730 2.421042 25 C 4.155922 3.756644 2.486862 3.720023 1.399888 26 C 3.866643 6.243106 5.748414 10.258336 6.749357 27 C 4.882134 7.240724 6.554647 10.497527 7.363626 28 C 6.137799 8.534620 7.908686 11.833292 8.745128 29 C 6.585761 8.991464 8.551208 12.879047 9.538999 30 C 5.874264 8.214328 7.955354 12.693653 9.079830 31 C 4.527889 6.848515 6.598280 11.451048 7.747309 32 H 6.813575 8.023800 7.121808 8.900254 7.202425 33 H 5.697552 7.608562 7.193673 11.236411 8.050526 34 H 2.451994 4.194232 3.174503 7.071612 3.771578 35 H 2.120065 4.267413 4.329159 9.789927 5.699101 36 H 3.489656 1.079784 2.208826 6.611452 2.940126 37 H 4.822878 2.753570 2.729252 4.584712 2.161174 38 H 6.859449 5.077063 4.648565 2.675481 3.403656 39 H 6.179954 5.875688 4.633374 2.675761 3.404001 40 H 3.778792 4.023059 2.686561 4.593498 2.150983 41 H 4.904001 7.143175 6.283061 9.739452 6.904960 42 H 7.650933 10.059266 9.629036 13.897652 10.610878 43 H 6.517922 8.773549 8.655009 13.585557 9.854571 44 H 3.355896 5.095270 4.951002 9.787826 6.059367 45 H 2.579872 3.931240 3.509411 8.029955 4.423675 46 H 2.771806 4.805604 4.202190 8.590252 5.102636 47 H 2.697385 4.501023 4.416687 9.468510 5.611687 48 H 3.440368 5.716455 5.412404 10.249450 6.538359 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407535 1.386114 0.000000 26 C 8.005668 9.042162 8.997694 7.904416 6.702321 27 C 8.678473 9.580632 9.337007 8.131216 7.056166 28 C 10.061670 10.963910 10.697461 9.471501 8.420889 29 C 10.818114 11.820045 11.680444 10.509921 9.377798 30 C 10.293777 11.396279 11.419282 10.342857 9.121073 31 C 8.937337 10.064297 10.147523 9.121760 7.867549 32 H 7.960933 8.394885 8.119199 7.370200 6.881582 33 H 9.047361 10.006044 10.068929 9.184618 8.136949 34 H 5.091045 5.977829 5.817873 4.708890 3.526338 35 H 6.793405 8.061473 8.385651 7.534655 6.162432 36 H 2.942687 4.262048 5.272453 5.281614 4.281385 37 H 1.084389 2.133380 3.385674 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873300 3.408709 2.157099 1.083982 2.147619 40 H 3.395755 3.872756 3.390709 2.142400 1.083568 41 H 8.238479 9.025704 8.650149 7.391622 6.418421 42 H 11.896102 12.886879 12.719256 11.529077 10.418892 43 H 11.021546 12.176223 12.282561 11.252449 9.997918 44 H 6.996626 8.149010 8.469411 7.717639 6.493470 45 H 5.341902 6.429276 6.724775 6.024534 4.851895 46 H 6.461392 7.448550 7.318888 6.159243 4.927758 47 H 6.817034 7.974646 8.117513 7.145047 5.828650 48 H 7.844012 8.946135 8.937894 7.824501 6.542441 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394091 1.384320 32 H 5.558397 5.491017 6.267705 7.034803 7.088550 33 H 3.050975 3.546317 3.921063 3.901345 3.445872 34 H 3.196724 3.609195 4.993514 5.876997 5.634875 35 H 2.758591 4.040292 4.998823 5.055942 4.099692 36 H 7.296766 8.315925 9.604797 10.031292 9.209686 37 H 8.304461 9.117996 10.486844 11.128932 10.480261 38 H 10.013474 10.596763 11.980932 12.806951 12.337468 39 H 8.131404 8.173746 9.460936 10.592135 10.566707 40 H 5.897956 6.137005 7.479968 8.485739 8.320019 41 H 2.146072 1.081635 2.145964 3.402897 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753122 3.993514 4.929158 4.988484 4.059688 45 H 3.461371 4.469058 5.690005 6.121752 5.431174 46 H 3.332409 3.678400 4.770488 5.475869 5.248016 47 H 4.010067 4.742930 5.666539 5.989652 5.425133 48 H 2.668694 3.205905 3.956531 4.270616 3.875156 31 32 33 34 35 31 C 0.000000 32 H 6.397976 0.000000 33 H 2.983405 4.162813 0.000000 34 H 4.434691 5.028143 4.942260 0.000000 35 H 2.824043 7.125565 4.716796 3.490230 0.000000 36 H 7.846204 8.838089 8.537161 5.234507 5.212474 37 H 9.101625 8.418557 9.218561 5.621504 6.806360 38 H 10.990831 9.141416 10.837542 6.998536 8.928207 39 H 9.422118 7.418095 9.465247 4.995681 8.072104 40 H 7.124535 6.528416 7.565179 2.751945 5.623887 41 H 3.367036 5.153658 4.130048 3.169734 4.522753 42 H 3.386796 7.792944 4.663320 6.930433 6.063200 43 H 2.135623 7.880972 3.960696 6.556434 4.572406 44 H 2.822171 5.161151 2.695164 3.634000 2.562060 45 H 4.114043 4.606088 3.796254 2.540258 3.070553 46 H 4.258796 7.390751 6.181438 2.647036 3.061418 47 H 4.432383 8.587010 6.758016 3.887963 2.512295 48 H 3.076403 7.833029 5.641092 3.742162 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336654 0.000000 38 H 4.726905 2.457288 0.000000 39 H 6.291954 4.957421 4.303632 0.000000 40 H 4.747571 4.298183 4.956597 2.472028 0.000000 41 H 8.218910 8.789499 10.064146 7.331674 5.454572 42 H 11.095215 12.211999 13.878297 11.570507 9.507121 43 H 9.719877 11.124354 13.085659 11.528675 9.238357 44 H 5.985308 6.999975 8.945131 8.242408 6.076104 45 H 4.836708 5.447635 7.241210 6.599085 4.561773 46 H 5.816463 6.898899 8.475465 6.380471 4.040428 47 H 5.392999 7.007437 8.908432 7.556023 5.157828 48 H 6.714282 8.125773 9.936616 8.085470 5.700010 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985454 4.539442 0.000000 45 H 4.538421 7.176926 6.087820 1.771893 0.000000 46 H 3.518050 6.435692 6.082409 4.762044 4.411710 47 H 4.911842 6.909045 6.005500 4.906295 4.853274 48 H 3.563986 5.171800 4.573271 4.423882 4.756471 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774683 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318842 0.0729694 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651213118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4226646592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3632 726. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 0.000001819 0.000001638 2 9 0.000000441 0.000002064 0.000001415 3 9 -0.000001650 -0.000000475 -0.000000568 4 8 -0.000000573 -0.000000543 0.000000020 5 7 0.000001089 -0.000000150 -0.000000284 6 7 0.000001988 -0.000001464 0.000000014 7 7 0.000001512 -0.000001597 -0.000000589 8 7 0.000000162 0.000000687 -0.000000810 9 7 -0.000000477 -0.000003069 -0.000002232 10 6 0.000002393 -0.000001787 -0.000000527 11 6 0.000001933 -0.000000141 -0.000000322 12 6 0.000001581 0.000000027 0.000000497 13 6 -0.000000392 0.000000418 0.000000008 14 6 -0.000000660 0.000001481 0.000000996 15 6 -0.000001798 0.000000948 0.000000610 16 6 -0.000000139 0.000001074 -0.000000112 17 6 0.000000350 0.000000870 0.000000860 18 6 -0.000000801 0.000000687 0.000001544 19 6 0.000000056 -0.000002173 -0.000001186 20 6 -0.000000436 -0.000000368 -0.000000397 21 6 0.000000886 -0.000000136 -0.000000006 22 6 0.000000254 -0.000001216 -0.000000483 23 6 0.000000154 -0.000001907 -0.000001597 24 6 -0.000000542 -0.000001559 -0.000001143 25 6 -0.000000536 -0.000001221 -0.000000592 26 6 -0.000000138 0.000000722 0.000000572 27 6 -0.000000779 0.000000105 -0.000000219 28 6 -0.000001124 -0.000000245 -0.000000724 29 6 -0.000000852 0.000000709 0.000000516 30 6 -0.000000390 0.000001329 0.000000713 31 6 -0.000000307 0.000001272 0.000000195 32 1 0.000002264 -0.000002556 -0.000001030 33 1 0.000001742 -0.000000118 0.000000524 34 1 -0.000000248 -0.000000313 -0.000000355 35 1 -0.000000300 0.000001948 0.000000985 36 1 0.000000500 0.000001648 0.000000970 37 1 0.000000908 0.000000110 0.000000392 38 1 0.000000912 -0.000001160 -0.000000576 39 1 -0.000001078 -0.000002202 -0.000001607 40 1 -0.000000806 -0.000000885 -0.000000993 41 1 -0.000001115 -0.000000608 -0.000000593 42 1 -0.000001002 0.000000762 0.000000277 43 1 -0.000000036 0.000001792 0.000001232 44 1 0.000001536 0.000000830 0.000000740 45 1 0.000001110 0.000000227 0.000000734 46 1 -0.000002084 0.000000715 0.000000073 47 1 -0.000001906 0.000002079 0.000000807 48 1 -0.000001978 0.000001568 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001089 RMS 0.000000162 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 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= -2.75D-10 DEPred=-7.97D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00193 0.00264 0.00346 0.00476 0.00624 Eigenvalues --- 0.00783 0.00907 0.00939 0.01326 0.01407 Eigenvalues --- 0.01531 0.01679 0.01797 0.01842 0.01963 Eigenvalues --- 0.01993 0.02013 0.02080 0.02104 0.02164 Eigenvalues --- 0.02186 0.02215 0.02267 0.02316 0.02335 Eigenvalues --- 0.02458 0.02563 0.02659 0.02755 0.02845 Eigenvalues --- 0.03169 0.03584 0.03887 0.04336 0.04499 Eigenvalues --- 0.04727 0.04925 0.05194 0.05284 0.05298 Eigenvalues --- 0.05425 0.05671 0.06300 0.06527 0.07010 Eigenvalues --- 0.07631 0.07835 0.08475 0.08787 0.10506 Eigenvalues --- 0.11355 0.12056 0.12570 0.13408 0.13840 Eigenvalues --- 0.13973 0.14490 0.14578 0.14681 0.15008 Eigenvalues --- 0.15212 0.15593 0.15775 0.16319 0.16464 Eigenvalues --- 0.17304 0.17940 0.18614 0.19446 0.19835 Eigenvalues --- 0.20131 0.20383 0.21137 0.21811 0.22031 Eigenvalues --- 0.22234 0.22470 0.22620 0.22880 0.23416 Eigenvalues --- 0.24000 0.24224 0.25058 0.25472 0.26297 Eigenvalues --- 0.27461 0.27994 0.28669 0.29637 0.30391 Eigenvalues --- 0.30453 0.31324 0.32501 0.32795 0.33846 Eigenvalues --- 0.34350 0.34405 0.34418 0.34855 0.35005 Eigenvalues --- 0.35092 0.35280 0.35476 0.35567 0.35672 Eigenvalues --- 0.35730 0.35800 0.36021 0.36117 0.36345 Eigenvalues --- 0.36535 0.36953 0.37248 0.38615 0.39226 Eigenvalues --- 0.39896 0.42025 0.42200 0.43069 0.44161 Eigenvalues --- 0.44691 0.45573 0.46592 0.47013 0.47411 Eigenvalues --- 0.48608 0.49109 0.49407 0.49794 0.50075 Eigenvalues --- 0.51753 0.52305 0.52909 0.53999 0.58052 Eigenvalues --- 0.59782 0.62452 1.26489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-1.65623535D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.58537 0.36801 0.00015 0.03984 0.00663 Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15174 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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-3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.603184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992847 7.928304 6.677977 2 9 0 -2.006144 10.812795 2.835731 3 9 0 2.412810 9.468087 0.000666 4 8 0 1.072940 8.393326 4.472264 5 7 0 1.117116 11.170509 5.083939 6 7 0 2.152916 10.907380 5.912674 7 7 0 2.697904 12.553065 4.460842 8 7 0 -0.511529 7.358186 6.486443 9 7 0 3.790076 4.280706 11.977658 10 6 0 3.071650 11.761001 5.500562 11 6 0 1.462149 12.146965 4.227128 12 6 0 -0.104721 10.396377 5.145723 13 6 0 -0.064387 9.169142 4.193999 14 6 0 -1.365319 8.319914 4.372670 15 6 0 -1.374339 7.104775 3.433963 16 6 0 -1.499579 7.859697 5.800846 17 6 0 -2.209198 7.235891 8.041016 18 6 0 -0.890983 7.007020 7.765561 19 6 0 2.997948 4.743162 11.267736 20 6 0 0.109635 6.428528 8.681395 21 6 0 -0.108237 6.397967 10.064273 22 6 0 0.833020 5.842881 10.916216 23 6 0 2.017515 5.315250 10.389181 24 6 0 2.251083 5.347953 9.010036 25 6 0 1.300347 5.901873 8.167073 26 6 0 0.062928 9.652253 2.751873 27 6 0 1.188418 9.324848 1.997791 28 6 0 1.313926 9.798806 0.702160 29 6 0 0.353922 10.599535 0.106109 30 6 0 -0.774586 10.932294 0.847012 31 6 0 -0.898507 10.457770 2.141544 32 1 0 4.043321 11.818549 5.970436 33 1 0 0.791371 12.526655 3.469952 34 1 0 0.903434 7.945392 5.320769 35 1 0 -2.219731 8.957749 4.136413 36 1 0 -2.757686 7.022371 8.946279 37 1 0 -1.011267 6.825175 10.486090 38 1 0 0.658537 5.824707 11.985783 39 1 0 3.169592 4.939231 8.604692 40 1 0 1.474967 5.923455 7.097885 41 1 0 1.961451 8.704527 2.430867 42 1 0 0.486530 10.952839 -0.909188 43 1 0 -1.557679 11.555704 0.432475 44 1 0 -0.946342 11.045146 4.901505 45 1 0 -0.209535 10.061790 6.178116 46 1 0 -0.495483 6.482382 3.615056 47 1 0 -2.271225 6.503851 3.600364 48 1 0 -1.365541 7.427225 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904766 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648875 4.244153 4.790151 0.000000 5 N 5.472170 3.864862 5.515136 2.844089 0.000000 6 N 5.994952 5.174390 6.090234 3.092183 1.352375 7 N 7.660858 5.272342 5.430612 4.465878 2.190570 8 N 2.553166 5.243654 7.420832 2.763870 4.376450 9 N 9.348777 12.642753 13.124562 8.979277 10.106308 10 C 7.270075 5.812437 5.995030 4.048885 2.083857 11 C 6.606871 3.968004 5.093440 3.781717 1.344112 12 C 4.096395 3.020742 5.802698 2.419224 1.447752 13 C 4.035554 2.883905 4.879540 1.404577 2.488658 14 C 2.848972 2.997882 5.891263 2.441396 3.846334 15 C 3.717713 3.808737 5.631631 2.954253 5.045787 16 C 1.733180 4.215366 7.178843 2.944104 4.280483 17 C 1.717969 6.319056 9.539018 4.984784 5.940529 18 C 2.539573 6.326985 8.790079 4.077333 5.343988 19 C 8.191498 11.531700 12.231687 7.950333 9.115244 20 C 3.986026 7.607241 9.481486 4.743961 6.036811 21 C 4.704243 8.680126 10.819312 6.053694 7.005882 22 C 6.078562 9.902280 11.609784 6.934468 7.904416 23 C 6.760533 10.171895 11.194801 6.736222 7.952382 24 C 6.292496 9.279576 9.908098 5.590500 7.113528 25 C 4.975474 7.967011 8.980293 4.462137 6.107194 26 C 5.265363 2.373805 3.622844 2.358976 2.975727 27 C 6.429421 3.622342 2.346947 2.646523 3.596645 28 C 7.599832 4.074698 1.344996 4.030773 4.595682 29 C 7.843837 3.614723 2.351661 4.944456 5.068261 30 C 6.924217 2.342224 3.608282 4.796057 4.646163 31 C 5.600328 1.354547 4.065421 3.685212 3.637090 32 H 8.071077 6.887231 6.619773 4.774917 3.125461 33 H 6.764359 3.341503 4.901005 4.262431 2.133119 34 H 4.125931 4.781534 5.735879 0.974340 3.240853 35 H 2.849037 2.275651 6.230993 3.357536 4.114445 36 H 2.453816 7.229864 10.617888 6.047316 6.865772 37 H 4.432299 8.684405 11.342548 6.555083 7.252253 38 H 6.777206 10.756626 12.648902 7.951258 8.742045 39 H 7.114945 9.724604 9.752565 5.779592 7.445615 40 H 4.914987 7.361368 7.988397 3.627089 5.631662 41 H 6.571570 4.511156 2.587011 2.248021 3.719243 42 H 8.878003 4.500828 2.596705 5.987905 6.030140 43 H 7.363697 2.555127 4.506594 5.765474 5.379500 44 H 4.130222 2.333365 6.147295 3.360639 2.075297 45 H 3.542379 3.868249 6.737215 2.708956 2.046090 46 H 4.208206 4.652088 5.516920 2.616575 5.170748 47 H 3.467203 4.384283 6.609441 3.938752 5.954792 48 H 4.613294 3.474302 4.914458 3.348684 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474959 6.433528 0.000000 9 N 9.131108 11.230640 7.624181 0.000000 10 C 1.320067 1.359437 5.761590 9.920873 0.000000 11 C 2.203359 1.321601 5.650869 11.285743 2.088324 12 C 2.438496 3.602093 3.345688 9.962239 3.475262 13 C 3.300265 4.376345 2.955469 9.966897 4.273122 14 C 4.630828 5.868315 2.474250 10.036390 5.727121 15 C 5.748508 6.879063 3.182183 10.375031 6.761516 16 C 4.758319 6.437560 1.302996 8.884967 6.017182 17 C 6.085861 8.072770 2.305153 7.760255 7.403910 18 C 5.283117 7.386467 1.379654 6.861987 6.590373 19 C 8.209041 10.364286 6.481940 1.159880 9.083820 20 C 5.648090 7.875414 2.463315 5.387405 6.879425 21 C 6.533253 8.783968 3.726330 4.831220 7.726660 22 C 7.240629 9.496115 4.871021 3.508737 8.328560 23 C 7.164452 9.380517 5.079470 2.595287 8.158278 24 C 6.364787 8.532787 4.247538 3.509174 7.356420 25 C 5.555564 7.741296 2.868494 4.831924 6.676615 26 C 3.991749 4.275323 4.420380 11.307532 4.588521 27 C 4.331394 4.332038 5.187059 11.480842 4.663776 28 C 5.392801 4.860970 6.538107 12.795218 5.473981 29 C 6.086653 5.317352 7.208606 13.880505 6.151030 30 C 5.850796 5.267338 6.681813 13.746674 6.093916 31 C 4.871833 4.764827 5.351198 12.525497 5.361303 32 H 2.099333 2.151403 6.395918 9.642092 1.080850 33 H 3.231524 2.148820 6.124528 12.221660 3.147901 34 H 3.268781 5.018988 1.925027 8.128763 4.392306 35 H 5.106486 6.100383 3.316503 10.930582 6.141484 36 H 6.957735 8.970573 3.347953 7.718755 8.264910 37 H 6.898737 9.103311 4.065835 5.634892 8.117147 38 H 8.059118 10.298279 5.827808 3.491496 9.117060 39 H 6.625662 8.681270 4.887635 3.492213 7.495449 40 H 5.167577 7.238874 2.525565 5.645400 6.259216 41 H 4.124585 4.412982 4.937202 10.679667 4.471868 42 H 7.022586 6.023962 8.283297 14.882929 6.958511 43 H 6.649919 5.944111 7.440707 14.656580 6.867193 44 H 3.262949 3.968442 4.036678 10.874891 4.124994 45 H 2.523223 4.196270 2.737835 9.113315 3.756671 46 H 5.645677 6.911314 3.002025 9.651244 6.644049 47 H 6.656641 7.875637 3.486526 10.576426 7.732703 48 H 6.074324 6.860943 4.184691 11.331214 6.938542 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760470 2.549199 1.563820 0.000000 15 C 5.839389 3.921313 2.560320 1.535518 0.000000 16 C 5.443261 2.968090 2.521186 1.506490 2.487514 17 C 7.221023 4.774956 4.810115 3.917141 4.683921 18 C 6.669091 4.355399 4.256065 3.668840 4.359579 19 C 10.331754 8.891819 8.888473 8.909163 9.276967 20 C 7.373622 5.318904 5.260985 4.931322 5.495000 21 C 8.342023 6.338724 6.491645 6.137465 6.787017 22 C 9.213098 7.410281 7.553645 7.333919 7.902462 23 C 9.216922 7.603656 7.587297 7.527946 7.942426 24 C 8.350161 6.780067 6.569406 6.589087 6.879149 25 C 7.385833 5.594939 5.321923 5.229741 5.568056 26 C 3.218352 2.512439 1.526216 2.538110 3.003436 27 C 3.606829 3.567893 2.533198 3.629259 3.682260 28 C 4.238068 4.702649 3.806463 4.778925 4.684797 29 C 4.539329 5.064517 4.351074 5.133810 5.125899 30 C 4.231264 4.383474 3.849079 4.427613 4.658532 31 C 3.574317 3.107887 2.562984 3.125103 3.624822 32 H 3.132000 4.461948 5.200803 6.636768 7.616062 33 H 1.080474 2.854694 3.539698 4.812783 5.838525 34 H 4.377377 2.656001 1.924540 2.487247 3.074887 35 H 4.871916 2.749840 2.166450 1.092095 2.154446 36 H 8.144867 5.732919 5.869127 4.953807 5.683843 37 H 8.579850 6.488052 6.780941 6.303451 7.067000 38 H 10.040590 8.262514 8.509980 8.263264 8.882836 39 H 8.604060 7.243344 6.914115 7.064307 7.216185 40 H 6.853721 5.129657 4.619161 4.608366 4.789404 41 H 3.914874 3.808133 2.725532 3.871166 3.833133 42 H 5.362790 6.109107 5.433931 6.185440 6.093718 43 H 4.885524 5.066541 4.698368 5.102204 5.371528 44 H 2.733061 1.090353 2.190389 2.807507 4.226510 45 H 3.308903 1.090307 2.180507 2.762173 4.198938 46 H 6.024488 4.220781 2.782031 2.169589 1.092042 47 H 6.795267 4.715255 3.510884 2.171453 1.092338 48 H 5.800460 4.242325 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613607 5.702111 0.000000 20 C 3.596578 2.537500 1.474667 4.227526 0.000000 21 C 4.716916 3.034752 2.503541 3.719556 1.400270 22 C 5.972903 4.411614 3.775451 2.453541 2.420887 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720023 1.399888 26 C 3.866643 6.243108 5.748415 10.258336 6.749357 27 C 4.882133 7.240725 6.554648 10.497530 7.363627 28 C 6.137797 8.534620 7.908687 11.833295 8.745129 29 C 6.585758 8.991464 8.551207 12.879049 9.538998 30 C 5.874260 8.214328 7.955353 12.693654 9.079829 31 C 4.527887 6.848517 6.598280 11.451048 7.747308 32 H 6.813590 8.023842 7.121843 8.900298 7.202465 33 H 5.697545 7.608562 7.193674 11.236423 8.050531 34 H 2.451997 4.194235 3.174505 7.071611 3.771578 35 H 2.120065 4.267415 4.329160 9.789928 5.699102 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822882 2.753563 2.729251 4.584710 2.161174 38 H 6.859452 5.077059 4.648564 2.675477 3.403656 39 H 6.179954 5.875692 4.633375 2.675763 3.404001 40 H 3.778791 4.023065 2.686563 4.593498 2.150984 41 H 4.904001 7.143177 6.283062 9.739456 6.904961 42 H 7.650929 10.059264 9.629034 13.897655 10.610877 43 H 6.517918 8.773549 8.655008 13.585557 9.854570 44 H 3.355886 5.095268 4.950994 9.787815 6.059357 45 H 2.579876 3.931253 3.509412 8.029943 4.423671 46 H 2.771801 4.805592 4.202185 8.590254 5.102633 47 H 2.697383 4.501013 4.416685 9.468517 5.611688 48 H 3.440366 5.716449 5.412402 10.249452 6.538357 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042171 8.997694 7.904406 6.702310 27 C 8.678484 9.580642 9.337007 8.131207 7.056155 28 C 10.061681 10.963920 10.697462 9.471491 8.420879 29 C 10.818123 11.820054 11.680444 10.509911 9.377787 30 C 10.293786 11.396288 11.419282 10.342847 9.121062 31 C 8.937347 10.064306 10.147523 9.121750 7.867538 32 H 7.961008 8.394962 8.119243 7.370204 6.881583 33 H 9.047385 10.006069 10.068939 9.184609 8.136937 34 H 5.091054 5.977837 5.817871 4.708878 3.526324 35 H 6.793409 8.061477 8.385652 7.534653 6.162430 36 H 2.942681 4.262043 5.272454 5.281619 4.281391 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238490 9.025714 8.650151 7.391613 6.418410 42 H 11.896111 12.886889 12.719256 11.529067 10.418881 43 H 11.021555 12.176231 12.282560 11.252439 9.997906 44 H 6.996632 8.149014 8.469400 7.717613 6.493443 45 H 5.341917 6.429285 6.724765 6.024506 4.851866 46 H 6.461385 7.448544 7.318889 6.159250 4.927764 47 H 6.817026 7.974641 8.117518 7.145062 5.828665 48 H 7.844008 8.946132 8.937894 7.824504 6.542444 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558373 5.490985 6.267670 7.034770 7.088522 33 H 3.050975 3.546332 3.921084 3.901358 3.445870 34 H 3.196726 3.609196 4.993515 5.876999 5.634876 35 H 2.758590 4.040290 4.998820 5.055937 4.099686 36 H 7.296768 8.315926 9.604797 10.031292 9.209685 37 H 8.304479 9.118015 10.486862 11.128950 10.480279 38 H 10.013489 10.596780 11.980949 12.806967 12.337483 39 H 8.131386 8.173728 9.460919 10.592117 10.566690 40 H 5.897933 6.136982 7.479945 8.485717 8.319998 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993517 4.929166 4.988494 4.059698 45 H 3.461372 4.469057 5.690008 6.121758 5.431181 46 H 3.332415 3.678408 4.770491 5.475869 5.248016 47 H 4.010068 4.742932 5.666536 5.989644 5.425125 48 H 2.668695 3.205905 3.956527 4.270609 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397953 0.000000 33 H 2.983394 4.162813 0.000000 34 H 4.434693 5.028151 4.942272 0.000000 35 H 2.824039 7.125561 4.716777 3.490233 0.000000 36 H 7.846205 8.838137 8.537161 5.234510 5.212475 37 H 9.101643 8.418656 9.218599 5.621521 6.806368 38 H 10.990846 9.141516 10.837579 6.998549 8.928212 39 H 9.422101 7.418067 9.465225 4.995661 8.072100 40 H 7.124515 6.528378 7.565147 2.751912 5.623882 41 H 3.367036 5.153626 4.130067 3.169735 4.522753 42 H 3.386796 7.792909 4.663335 6.930434 6.063194 43 H 2.135623 7.880945 3.960687 6.556436 4.572400 44 H 2.822178 5.161153 2.695155 3.633996 2.562052 45 H 4.114049 4.606096 3.796251 2.540252 3.070560 46 H 4.258799 7.390753 6.181446 2.647041 3.061419 47 H 4.432379 8.587010 6.758008 3.887968 2.512293 48 H 3.076403 7.833016 5.641088 3.742164 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726897 2.457287 0.000000 39 H 6.291961 4.957421 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218912 8.789518 10.064163 7.331656 5.454547 42 H 11.095213 12.212017 13.878314 11.570489 9.507099 43 H 9.719876 11.124371 13.085674 11.528658 9.238337 44 H 5.985306 6.999996 8.945144 8.242372 6.076063 45 H 4.836721 5.447668 7.241230 6.599044 4.561725 46 H 5.816450 6.898887 8.475457 6.380483 4.040442 47 H 5.392987 7.007421 8.908422 7.556046 5.157855 48 H 6.714274 8.125768 9.936612 8.085477 5.700017 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476362 5.985466 4.539453 0.000000 45 H 4.538416 7.176932 6.087829 1.771894 0.000000 46 H 3.518062 6.435691 6.082407 4.762041 4.411712 47 H 4.911848 6.909036 6.005489 4.906286 4.853277 48 H 3.563989 5.171792 4.573264 4.423880 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651762648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227195805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000015 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3651 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2847 2398. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000001854 0.000001395 2 9 0.000000286 0.000001924 0.000001325 3 9 -0.000001595 -0.000000532 -0.000000671 4 8 -0.000000419 -0.000000432 -0.000000438 5 7 0.000001229 -0.000000784 0.000000042 6 7 0.000001692 -0.000001024 -0.000000302 7 7 0.000002328 -0.000001430 -0.000000328 8 7 -0.000000520 0.000000335 -0.000000249 9 7 0.000000228 -0.000003181 -0.000001822 10 6 0.000002115 -0.000001745 -0.000000660 11 6 0.000001709 -0.000000533 -0.000000132 12 6 0.000001325 0.000000341 0.000000402 13 6 -0.000000178 0.000000386 0.000000345 14 6 -0.000000654 0.000001273 0.000000662 15 6 -0.000001810 0.000001367 0.000000498 16 6 0.000000199 0.000001032 0.000000771 17 6 0.000000172 0.000001211 0.000000928 18 6 -0.000000064 0.000000656 0.000000587 19 6 -0.000000679 -0.000002244 -0.000001826 20 6 -0.000000117 -0.000000261 -0.000000209 21 6 0.000000643 -0.000000285 -0.000000163 22 6 0.000000563 -0.000001050 -0.000000509 23 6 0.000000071 -0.000001780 -0.000000972 24 6 -0.000000668 -0.000001757 -0.000001343 25 6 -0.000000616 -0.000001012 -0.000000699 26 6 -0.000000297 0.000000558 0.000000411 27 6 -0.000000860 -0.000000005 -0.000000395 28 6 -0.000001194 -0.000000082 -0.000000276 29 6 -0.000000902 0.000000747 0.000000401 30 6 -0.000000214 0.000001349 0.000000509 31 6 0.000000014 0.000001055 0.000000731 32 1 0.000002273 -0.000002441 -0.000001021 33 1 0.000001680 0.000000020 0.000000313 34 1 -0.000000517 -0.000000189 -0.000000394 35 1 -0.000000244 0.000001812 0.000001045 36 1 0.000000402 0.000001522 0.000001071 37 1 0.000000987 0.000000210 0.000000368 38 1 0.000000941 -0.000000995 -0.000000549 39 1 -0.000001045 -0.000002314 -0.000001676 40 1 -0.000000974 -0.000001038 -0.000000821 41 1 -0.000001117 -0.000000672 -0.000000598 42 1 -0.000001026 0.000000764 0.000000318 43 1 -0.000000085 0.000001889 0.000001204 44 1 0.000001492 0.000000889 0.000000912 45 1 0.000001233 0.000000327 0.000000382 46 1 -0.000001987 0.000000746 0.000000091 47 1 -0.000001981 0.000002006 0.000000808 48 1 -0.000001949 0.000001512 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000548 RMS 0.000000137 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 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= 1.78D-10 DEPred=-3.60D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00098 0.00141 0.00325 Eigenvalues --- 0.00520 0.00671 0.00842 0.00969 0.01073 Eigenvalues --- 0.01201 0.01395 0.01480 0.01685 0.01808 Eigenvalues --- 0.01818 0.01864 0.01934 0.01982 0.02076 Eigenvalues --- 0.02131 0.02157 0.02176 0.02209 0.02274 Eigenvalues --- 0.02293 0.02440 0.02479 0.02550 0.02831 Eigenvalues --- 0.02994 0.03082 0.03465 0.03916 0.04164 Eigenvalues --- 0.04277 0.04517 0.04766 0.04872 0.05154 Eigenvalues --- 0.05255 0.05656 0.05913 0.05994 0.06521 Eigenvalues --- 0.07035 0.07395 0.07847 0.08567 0.09352 Eigenvalues --- 0.10413 0.11099 0.11802 0.12015 0.12693 Eigenvalues --- 0.13307 0.13771 0.14207 0.14452 0.14606 Eigenvalues --- 0.15054 0.15275 0.15515 0.15797 0.16428 Eigenvalues --- 0.16556 0.16802 0.17078 0.18311 0.18777 Eigenvalues --- 0.19104 0.19798 0.20264 0.20996 0.21359 Eigenvalues --- 0.22111 0.22256 0.22446 0.22949 0.23197 Eigenvalues --- 0.23525 0.24127 0.24666 0.24791 0.25560 Eigenvalues --- 0.26672 0.26967 0.27791 0.28722 0.29286 Eigenvalues --- 0.29454 0.31068 0.32135 0.32625 0.32917 Eigenvalues --- 0.33520 0.33761 0.34171 0.34271 0.34647 Eigenvalues --- 0.34828 0.35066 0.35092 0.35411 0.35546 Eigenvalues --- 0.35604 0.35646 0.35807 0.36089 0.36594 Eigenvalues --- 0.36689 0.36942 0.37078 0.38339 0.39153 Eigenvalues --- 0.39446 0.41031 0.41728 0.42147 0.42606 Eigenvalues --- 0.43723 0.45164 0.45625 0.46163 0.46953 Eigenvalues --- 0.47954 0.48394 0.48884 0.49676 0.50327 Eigenvalues --- 0.51624 0.52308 0.54230 0.57278 0.58422 Eigenvalues --- 0.62124 0.67012 1.25114 Eigenvalue 1 is 5.51D-09 Eigenvector: D65 D67 D63 D76 D75 1 0.27772 0.27109 0.27005 -0.22416 -0.19269 D66 D62 D68 D64 D59 1 0.19232 -0.18921 0.18569 0.18465 -0.18073 Eigenvalue 2 is 3.31D-07 Eigenvector: D60 D61 D54 D74 D62 1 0.23246 0.21560 0.21452 -0.20603 0.20285 D55 D57 D56 D16 A85 1 0.19767 0.18910 0.18492 -0.17834 0.17252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-1.22267904D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37407 0.42332 0.11678 0.00570 0.08013 Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54168 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00001 0.00001 2.60718 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00000 -0.00001 -0.00001 2.93577 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00001 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64613 R34 2.64541 0.00000 0.00000 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-3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.791280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992847 7.928367 6.677999 2 9 0 -2.006132 10.812798 2.835712 3 9 0 2.412828 9.468042 0.000680 4 8 0 1.072932 8.393317 4.472277 5 7 0 1.117107 11.170498 5.083964 6 7 0 2.152896 10.907375 5.912713 7 7 0 2.697878 12.553091 4.460915 8 7 0 -0.511557 7.358157 6.486417 9 7 0 3.790136 4.280759 11.977603 10 6 0 3.071621 11.761022 5.500634 11 6 0 1.462134 12.146977 4.227175 12 6 0 -0.104730 10.396362 5.145729 13 6 0 -0.064393 9.169132 4.194003 14 6 0 -1.365337 8.319909 4.372660 15 6 0 -1.374350 7.104771 3.433950 16 6 0 -1.499604 7.859696 5.800836 17 6 0 -2.209200 7.235941 8.041029 18 6 0 -0.890996 7.007028 7.765554 19 6 0 2.997986 4.743191 11.267691 20 6 0 0.109629 6.428527 8.681378 21 6 0 -0.108221 6.397982 10.064265 22 6 0 0.833053 5.842906 10.916195 23 6 0 2.017535 5.315261 10.389144 24 6 0 2.251069 5.347926 9.009990 25 6 0 1.300324 5.901847 8.167038 26 6 0 0.062936 9.652245 2.751876 27 6 0 1.188429 9.324830 1.997804 28 6 0 1.313942 9.798773 0.702167 29 6 0 0.353946 10.599500 0.106107 30 6 0 -0.774564 10.932273 0.847000 31 6 0 -0.898493 10.457761 2.141534 32 1 0 4.043285 11.818572 5.970521 33 1 0 0.791354 12.526671 3.470007 34 1 0 0.903421 7.945382 5.320783 35 1 0 -2.219742 8.957749 4.136396 36 1 0 -2.757680 7.022461 8.946305 37 1 0 -1.011236 6.825207 10.486093 38 1 0 0.658590 5.824752 11.985765 39 1 0 3.169564 4.939188 8.604632 40 1 0 1.474920 5.923411 7.097845 41 1 0 1.961456 8.704508 2.430892 42 1 0 0.486563 10.952792 -0.909193 43 1 0 -1.557649 11.555687 0.432456 44 1 0 -0.946343 11.045139 4.901513 45 1 0 -0.209552 10.061765 6.178117 46 1 0 -0.495498 6.482377 3.615059 47 1 0 -2.271241 6.503850 3.600333 48 1 0 -1.365536 7.427232 2.390395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728031 5.419686 0.000000 4 O 4.648866 4.244157 4.790151 0.000000 5 N 5.472119 3.864868 5.515163 2.844090 0.000000 6 N 5.994900 5.174398 6.090270 3.092194 1.352375 7 N 7.660802 5.272345 5.430698 4.465904 2.190569 8 N 2.553164 5.243658 7.420811 2.763860 4.376456 9 N 9.348781 12.642722 13.124465 8.979211 10.106228 10 C 7.270021 5.812445 5.995103 4.048915 2.083856 11 C 6.606819 3.968006 5.093503 3.781734 1.344113 12 C 4.096349 3.020750 5.802707 2.419218 1.447752 13 C 4.035539 2.883911 4.879543 1.404577 2.488662 14 C 2.848979 2.997886 5.891261 2.441407 3.846341 15 C 3.717755 3.808740 5.631618 2.954262 5.045795 16 C 1.733179 4.215370 7.178838 2.944106 4.280478 17 C 1.717966 6.319056 9.539006 4.984766 5.940479 18 C 2.539571 6.326986 8.790058 4.077313 5.343958 19 C 8.191502 11.531678 12.231605 7.950276 9.115177 20 C 3.986026 7.607239 9.481450 4.743931 6.036778 21 C 4.704248 8.680129 10.819275 6.053661 7.005836 22 C 6.078566 9.902273 11.609728 6.934422 7.904356 23 C 6.760536 10.171880 11.194733 6.736172 7.952327 24 C 6.292497 9.279563 9.908036 5.590460 7.113500 25 C 4.975474 7.967002 8.980246 4.462105 6.107176 26 C 5.265360 2.373807 3.622845 2.358977 2.975735 27 C 6.429418 3.622342 2.346949 2.646521 3.596660 28 C 7.599830 4.074697 1.344998 4.030772 4.595706 29 C 7.843835 3.614721 2.351661 4.944454 5.068285 30 C 6.924217 2.342223 3.608282 4.796058 4.646184 31 C 5.600328 1.354548 4.065421 3.685215 3.637105 32 H 8.071021 6.887239 6.619848 4.774946 3.125460 33 H 6.764303 3.341500 4.901084 4.262447 2.133115 34 H 4.125922 4.781543 5.735879 0.974341 3.240851 35 H 2.849047 2.275657 6.230992 3.357544 4.114451 36 H 2.453809 7.229857 10.617874 6.047294 6.865702 37 H 4.432305 8.684413 11.342517 6.555052 7.252200 38 H 6.777210 10.756617 12.648842 7.951208 8.741974 39 H 7.114944 9.724586 9.752495 5.779552 7.445596 40 H 4.914984 7.361360 7.988357 3.627070 5.631667 41 H 6.571563 4.511155 2.587016 2.248014 3.719250 42 H 8.878002 4.500827 2.596700 5.987902 6.030167 43 H 7.363698 2.555124 4.506594 5.765475 5.379518 44 H 4.130175 2.333381 6.147311 3.360636 2.075290 45 H 3.542316 3.868258 6.737219 2.708943 2.046090 46 H 4.208236 4.652091 5.516910 2.616579 5.170750 47 H 3.467275 4.384286 6.609421 3.938764 5.954802 48 H 4.613332 3.474296 4.914436 3.348683 5.237448 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474974 6.433543 0.000000 9 N 9.131017 11.230543 7.624176 0.000000 10 C 1.320067 1.359439 5.761610 9.920772 0.000000 11 C 2.203362 1.321601 5.650878 11.285659 2.088327 12 C 2.438498 3.602091 3.345690 9.962182 3.475264 13 C 3.300276 4.376364 2.955461 9.966846 4.273144 14 C 4.630843 5.868334 2.474243 10.036373 5.727144 15 C 5.748524 6.879092 3.182165 10.375017 6.761547 16 C 4.758321 6.437562 1.302997 8.884964 6.017189 17 C 6.085806 8.072714 2.305156 7.760267 7.403852 18 C 5.283086 7.386438 1.379658 6.861989 6.590345 19 C 8.208965 10.364207 6.481937 1.159879 9.083738 20 C 5.648054 7.875381 2.463318 5.387406 6.879391 21 C 6.533196 8.783911 3.726340 4.831219 7.726598 22 C 7.240556 9.496041 4.871026 3.508736 8.328480 23 C 7.164390 9.380456 5.079469 2.595286 8.158214 24 C 6.364764 8.532767 4.247534 3.509174 7.356403 25 C 5.555552 7.741289 2.868490 4.831925 6.676610 26 C 3.991763 4.275353 4.420371 11.307471 4.588550 27 C 4.331416 4.332093 5.187042 11.480763 4.663825 28 C 5.392832 4.861043 6.538089 12.795134 5.474043 29 C 6.086681 5.317414 7.208589 13.880429 6.151082 30 C 5.850820 5.267379 6.681804 13.746615 6.093954 31 C 4.871850 4.764853 5.351194 12.525448 5.361329 32 H 2.099332 2.151406 6.395939 9.641978 1.080850 33 H 3.231522 2.148821 6.124529 12.221577 3.147902 34 H 3.268787 5.019007 1.925019 8.128704 4.392327 35 H 5.106497 6.100393 3.316503 10.930571 6.141499 36 H 6.957657 8.970491 3.347956 7.718782 8.264827 37 H 6.898668 9.103239 4.065848 5.634890 8.117068 38 H 8.059030 10.298185 5.827813 3.491499 9.116959 39 H 6.625654 8.681267 4.887626 3.492216 7.495452 40 H 5.167600 7.238901 2.525556 5.645402 6.259252 41 H 4.124603 4.413038 4.937179 10.679574 4.471919 42 H 7.022616 6.024030 8.283278 14.882847 6.958567 43 H 6.649938 5.944141 7.440700 14.656527 6.867222 44 H 3.262942 3.968425 4.036682 10.874838 4.124981 45 H 2.523224 4.196265 2.737837 9.113263 3.756668 46 H 5.645690 6.911346 3.001991 9.651214 6.644082 47 H 6.656660 7.875663 3.486518 10.576439 7.732734 48 H 6.074330 6.860963 4.184668 11.331187 6.938565 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346482 1.553545 0.000000 14 C 4.760483 2.549201 1.563826 0.000000 15 C 5.839408 3.921314 2.560324 1.535519 0.000000 16 C 5.443259 2.968082 2.521183 1.506489 2.487519 17 C 7.220972 4.774915 4.810096 3.917144 4.683946 18 C 6.669064 4.355374 4.256048 3.668840 4.359585 19 C 10.331686 8.891771 8.888429 8.909150 9.276954 20 C 7.373592 5.318879 5.260963 4.931318 5.494998 21 C 8.341976 6.338694 6.491623 6.137468 6.787025 22 C 9.213036 7.410241 7.553612 7.333915 7.902464 23 C 9.216869 7.603617 7.587260 7.527936 7.942415 24 C 8.350139 6.780044 6.569376 6.589074 6.879127 25 C 7.385821 5.594921 5.321899 5.229730 5.568037 26 C 3.218376 2.512440 1.526218 2.538114 3.003438 27 C 3.606872 3.567895 2.533199 3.629261 3.682257 28 C 4.238125 4.702658 3.806465 4.778922 4.684784 29 C 4.539379 5.064528 4.351075 5.133804 5.125883 30 C 4.231300 4.383486 3.849083 4.427611 4.658522 31 C 3.574340 3.107897 2.562990 3.125105 3.624820 32 H 3.132004 4.461949 5.200824 6.636791 7.616094 33 H 1.080471 2.854686 3.539709 4.812790 5.838543 34 H 4.377389 2.655996 1.924542 2.487262 3.074900 35 H 4.871922 2.749844 2.166455 1.092093 2.154447 36 H 8.144795 5.732864 5.869103 4.953809 5.683875 37 H 8.579793 6.488019 6.780921 6.303458 7.067017 38 H 10.040514 8.262467 8.509944 8.263260 8.882840 39 H 8.604049 7.243325 6.914084 7.064290 7.216153 40 H 6.853735 5.129653 4.619144 4.608352 4.789372 41 H 3.914913 3.808127 2.725528 3.871167 3.833131 42 H 5.362844 6.109118 5.433931 6.185433 6.093698 43 H 4.885550 5.066553 4.698371 5.102201 5.371519 44 H 2.733046 1.090351 2.190389 2.807511 4.226515 45 H 3.308900 1.090306 2.180498 2.762168 4.198931 46 H 6.024508 4.220774 2.782029 2.169587 1.092042 47 H 6.795285 4.715259 3.510890 2.171456 1.092338 48 H 5.800471 4.242314 2.824923 2.173993 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226559 1.365997 0.000000 19 C 7.734819 6.613617 5.702114 0.000000 20 C 3.596581 2.537505 1.474668 4.227526 0.000000 21 C 4.716925 3.034761 2.503547 3.719555 1.400274 22 C 5.972908 4.411625 3.775456 2.453540 2.420889 23 C 6.316406 5.202686 4.266715 1.435407 2.792120 24 C 5.538520 4.939380 3.764812 2.453733 2.421043 25 C 4.155921 3.756653 2.486866 3.720025 1.399891 26 C 3.866642 6.243097 5.748402 10.258286 6.749335 27 C 4.882130 7.240712 6.554629 10.497462 7.363596 28 C 6.137791 8.534607 7.908668 11.833224 8.745097 29 C 6.585750 8.991453 8.551191 12.878985 9.538971 30 C 5.874257 8.214323 7.955344 12.693607 9.079813 31 C 4.527888 6.848512 6.598274 11.451008 7.747296 32 H 6.813598 8.023782 7.121814 8.900206 7.202429 33 H 5.697536 7.608508 7.193642 11.236354 8.050497 34 H 2.452004 4.194216 3.174484 7.071559 3.771545 35 H 2.120066 4.267422 4.329165 9.789921 5.699104 36 H 3.489656 1.079783 2.208828 6.611475 2.940137 37 H 4.822894 2.753572 2.729258 4.584708 2.161178 38 H 6.859457 5.077068 4.648567 2.675478 3.403657 39 H 6.179949 5.875697 4.633375 2.675768 3.404001 40 H 3.778787 4.023067 2.686564 4.593502 2.150986 41 H 4.903995 7.143157 6.283036 9.739375 6.904920 42 H 7.650921 10.059254 9.629017 13.897586 10.610848 43 H 6.517915 8.773546 8.655002 13.585515 9.854557 44 H 3.355879 5.095229 4.950973 9.787773 6.059336 45 H 2.579861 3.931197 3.509379 8.029900 4.423642 46 H 2.771797 4.805605 4.202177 8.590226 5.102614 47 H 2.697398 4.501064 4.416710 9.468529 5.611705 48 H 3.440364 5.716469 5.412402 10.249428 6.538347 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407627 1.399711 0.000000 24 C 2.789330 2.426807 1.399168 0.000000 25 C 2.414460 2.789208 2.407536 1.386114 0.000000 26 C 8.005657 9.042137 8.997652 7.904370 6.702282 27 C 8.678452 9.580595 9.336951 8.131157 7.056116 28 C 10.061650 10.963873 10.697403 9.471439 8.420838 29 C 10.818099 11.820014 11.680392 10.509863 9.377749 30 C 10.293774 11.396262 11.419245 10.342813 9.121036 31 C 8.937338 10.064284 10.147492 9.121723 7.867518 32 H 7.960938 8.394872 8.119172 7.370188 6.881581 33 H 9.047337 10.006007 10.068884 9.184583 8.136919 34 H 5.091020 5.977792 5.817823 4.708840 3.526292 35 H 6.793420 8.061481 8.385648 7.534645 6.162424 36 H 2.942694 4.262064 5.272476 5.281637 4.281406 37 H 1.084388 2.133379 3.385675 3.873483 3.402047 38 H 2.146801 1.083857 2.157664 3.408606 3.873041 39 H 3.873303 3.408711 2.157100 1.083981 2.147617 40 H 3.395762 3.872760 3.390711 2.142401 1.083569 41 H 8.238447 9.025654 8.650082 7.391552 6.418362 42 H 11.896085 12.886846 12.719200 11.529015 10.418840 43 H 11.021547 12.176211 12.282528 11.252409 9.997884 44 H 6.996608 8.148980 8.469366 7.717594 6.493429 45 H 5.341884 6.429244 6.724728 6.024486 4.851850 46 H 6.461375 7.448528 7.318861 6.159211 4.927728 47 H 6.817058 7.974668 8.117530 7.145056 5.828660 48 H 7.844009 8.946125 8.937873 7.824472 6.542416 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405783 1.385298 0.000000 29 C 2.825256 2.428922 1.384935 0.000000 30 C 2.443037 2.785959 2.380684 1.390394 0.000000 31 C 1.394891 2.378957 2.720461 2.394087 1.384318 32 H 5.558401 5.491032 6.267731 7.034821 7.088558 33 H 3.051005 3.546384 3.921156 3.901427 3.445920 34 H 3.196729 3.609196 4.993515 5.876998 5.634881 35 H 2.758594 4.040292 4.998817 5.055932 4.099684 36 H 7.296752 8.315910 9.604781 10.031277 9.209676 37 H 8.304463 9.117987 10.486837 11.128931 10.480273 38 H 10.013452 10.596728 11.980898 12.806924 12.337455 39 H 8.131346 8.173673 9.460859 10.592061 10.566649 40 H 5.897911 6.136950 7.479910 8.485682 8.319973 41 H 2.146069 1.081635 2.145968 3.402897 3.867487 42 H 3.908236 3.404924 2.147743 1.083161 2.162192 43 H 3.410147 3.868848 3.377207 2.162174 1.083381 44 H 2.753133 3.993525 4.929181 4.988513 4.059719 45 H 3.461370 4.469054 5.690011 6.121764 5.431190 46 H 3.332416 3.678405 4.770481 5.475856 5.248009 47 H 4.010069 4.742926 5.666517 5.989622 5.425110 48 H 2.668685 3.205892 3.956503 4.270582 3.875130 31 32 33 34 35 31 C 0.000000 32 H 6.397978 0.000000 33 H 2.983423 4.162815 0.000000 34 H 4.434700 5.028171 4.942281 0.000000 35 H 2.824042 7.125576 4.716777 3.490244 0.000000 36 H 7.846195 8.838049 8.537085 5.234488 5.212480 37 H 9.101639 8.418567 9.218541 5.621488 6.806385 38 H 10.990822 9.141401 10.837504 6.998500 8.928217 39 H 9.422068 7.418076 9.465208 4.995625 8.072087 40 H 7.124496 6.528422 7.565152 2.751896 5.623871 41 H 3.367036 5.153676 4.130112 3.169729 4.522753 42 H 3.386793 7.792966 4.663409 6.930432 6.063188 43 H 2.135621 7.880973 3.960725 6.556440 4.572398 44 H 2.822196 5.161140 2.695133 3.633993 2.562059 45 H 4.114056 4.606093 3.796240 2.540237 3.070560 46 H 4.258798 7.390787 6.181466 2.647047 3.061417 47 H 4.432375 8.587043 6.758021 3.887987 2.512296 48 H 3.076389 7.833040 5.641101 3.742168 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726915 2.457284 0.000000 39 H 6.291979 4.957424 4.303635 0.000000 40 H 4.747592 4.298189 4.956601 2.472027 0.000000 41 H 8.218889 8.789478 10.064097 7.331591 5.454509 42 H 11.095200 12.211998 13.878269 11.570428 9.507060 43 H 9.719868 11.124371 13.085652 11.528619 9.238313 44 H 5.985250 6.999969 8.945103 8.242355 6.076059 45 H 4.836651 5.447629 7.241183 6.599030 4.561724 46 H 5.816472 6.898886 8.475442 6.380435 4.040395 47 H 5.393051 7.007465 8.908454 7.556026 5.157831 48 H 6.714303 8.125779 9.936607 8.085433 5.699979 41 42 43 44 45 41 H 0.000000 42 H 4.287920 0.000000 43 H 4.950462 2.518394 0.000000 44 H 4.476362 5.985487 4.539474 0.000000 45 H 4.538404 7.176940 6.087839 1.771892 0.000000 46 H 3.518059 6.435675 6.082401 4.762040 4.411695 47 H 4.911844 6.909008 6.005474 4.906295 4.853276 48 H 3.563979 5.171762 4.573246 4.423877 4.756458 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774688 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318818 0.0729699 0.0655499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4655851209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4231284760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3638 3481. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3669 3470. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001734 0.000002093 -0.000000587 2 9 0.000000761 0.000001657 0.000001337 3 9 -0.000002711 -0.000000258 -0.000000066 4 8 -0.000001233 -0.000001215 0.000000263 5 7 0.000000970 -0.000000355 -0.000000112 6 7 0.000001172 -0.000000497 -0.000000535 7 7 0.000002259 -0.000000574 0.000000737 8 7 -0.000001992 0.000001067 0.000004025 9 7 0.000000622 -0.000003911 -0.000001033 10 6 0.000001592 -0.000002888 -0.000003378 11 6 0.000004247 -0.000002960 0.000003619 12 6 0.000001426 0.000000969 0.000001385 13 6 -0.000000650 0.000000615 -0.000002077 14 6 0.000002062 0.000000513 0.000000989 15 6 -0.000000944 0.000002788 0.000002109 16 6 0.000001933 0.000000308 0.000001395 17 6 0.000001626 0.000002386 0.000001406 18 6 0.000001565 -0.000001003 -0.000001894 19 6 -0.000000483 -0.000001678 -0.000002750 20 6 -0.000000485 -0.000000975 0.000001470 21 6 0.000002319 0.000000750 -0.000004340 22 6 0.000000608 -0.000001365 -0.000001891 23 6 -0.000001246 -0.000002446 -0.000001875 24 6 -0.000000450 -0.000000253 0.000000185 25 6 -0.000002883 -0.000000663 0.000000670 26 6 -0.000001743 0.000000801 0.000000590 27 6 -0.000000926 -0.000000320 -0.000000383 28 6 0.000001684 -0.000001429 0.000000701 29 6 -0.000001471 0.000001519 -0.000001360 30 6 -0.000000209 0.000001434 0.000000983 31 6 0.000000286 0.000000434 0.000002787 32 1 0.000002324 -0.000001937 -0.000000990 33 1 0.000000792 0.000000767 -0.000001873 34 1 -0.000000919 0.000000073 -0.000001691 35 1 -0.000001044 0.000002663 0.000000783 36 1 0.000000443 0.000000980 0.000001736 37 1 0.000000460 -0.000000003 0.000000438 38 1 0.000001331 -0.000001157 0.000000120 39 1 -0.000000722 -0.000002486 -0.000001472 40 1 -0.000000811 -0.000001004 -0.000000732 41 1 -0.000001118 -0.000000505 -0.000001208 42 1 -0.000001164 0.000001059 -0.000000045 43 1 -0.000000347 0.000001966 0.000000803 44 1 0.000000072 0.000000827 0.000000429 45 1 0.000001182 0.000000685 0.000001303 46 1 -0.000002433 0.000000822 -0.000000680 47 1 -0.000002376 0.000001879 0.000001139 48 1 -0.000001641 0.000000827 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004340 RMS 0.000001579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003954 RMS 0.000000724 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 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 3.01D-10 DEPred=-3.79D-11 R=-7.93D+00 Trust test=-7.93D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00225 0.00308 0.00371 Eigenvalues --- 0.00554 0.00664 0.00684 0.00907 0.01173 Eigenvalues --- 0.01275 0.01482 0.01583 0.01605 0.01777 Eigenvalues --- 0.01837 0.01943 0.01987 0.02003 0.02082 Eigenvalues --- 0.02108 0.02171 0.02198 0.02243 0.02289 Eigenvalues --- 0.02329 0.02385 0.02406 0.02625 0.02714 Eigenvalues --- 0.03003 0.03276 0.03640 0.03952 0.04321 Eigenvalues --- 0.04500 0.04709 0.04839 0.05025 0.05111 Eigenvalues --- 0.05265 0.05467 0.05648 0.06238 0.06675 Eigenvalues --- 0.07019 0.07467 0.07640 0.08121 0.09718 Eigenvalues --- 0.11003 0.11308 0.11958 0.12878 0.13168 Eigenvalues --- 0.13337 0.13791 0.14079 0.14450 0.14765 Eigenvalues --- 0.15066 0.15348 0.15506 0.15748 0.15952 Eigenvalues --- 0.16411 0.16807 0.17604 0.18447 0.18915 Eigenvalues --- 0.19140 0.19694 0.20329 0.21396 0.21678 Eigenvalues --- 0.21965 0.22080 0.22209 0.22667 0.22914 Eigenvalues --- 0.23277 0.23926 0.24420 0.24707 0.24901 Eigenvalues --- 0.26557 0.27140 0.27312 0.28030 0.29194 Eigenvalues --- 0.30208 0.30436 0.32095 0.32344 0.32769 Eigenvalues --- 0.33642 0.34003 0.34205 0.34411 0.34506 Eigenvalues --- 0.34872 0.34942 0.35199 0.35355 0.35537 Eigenvalues --- 0.35573 0.35669 0.35796 0.35950 0.36135 Eigenvalues --- 0.36388 0.36755 0.36944 0.37353 0.38309 Eigenvalues --- 0.39013 0.40019 0.41101 0.42027 0.42582 Eigenvalues --- 0.43049 0.44823 0.45629 0.46291 0.46644 Eigenvalues --- 0.47215 0.48328 0.48541 0.48651 0.49306 Eigenvalues --- 0.50621 0.51343 0.51916 0.53583 0.56971 Eigenvalues --- 0.58934 0.62154 1.23184 Eigenvalue 1 is 4.36D-08 Eigenvector: D15 D16 D67 D14 D13 1 0.22381 0.22054 -0.20251 0.18950 0.17883 D12 D61 D87 D62 D65 1 0.17203 0.16572 0.16452 0.16392 -0.15510 Eigenvalue 2 is 1.14D-06 Eigenvector: D16 D15 D60 D14 D54 1 0.24060 0.20574 -0.20072 0.18972 -0.18715 D61 D34 D12 D13 D57 1 -0.18014 -0.17801 0.17791 0.17748 -0.16822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-2.57223683D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03525 0.33630 0.56675 0.05885 0.00285 Iteration 1 RMS(Cart)= 0.00006399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00001 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54168 0.00000 0.00000 0.00000 -0.00001 2.54167 R5 2.65427 0.00000 0.00000 0.00001 0.00001 2.65427 R6 1.84124 0.00000 0.00000 0.00001 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00001 0.00001 2.54002 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 -0.00002 -0.00002 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60718 0.00000 -0.00001 0.00001 0.00001 2.60718 R15 2.19185 0.00000 0.00000 0.00001 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04179 0.00000 0.00001 0.00001 0.00002 2.04181 R18 2.93577 0.00000 0.00001 -0.00001 0.00000 2.93577 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 -0.00001 0.00000 -0.00001 2.95519 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06376 0.00000 0.00000 -0.00001 0.00000 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71251 R33 2.64613 0.00000 -0.00001 0.00000 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00001 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 -0.00001 -0.00001 2.64506 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00001 0.00000 2.63596 R45 2.61783 0.00000 0.00000 -0.00001 -0.00002 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00001 0.00000 1.56337 A2 1.86042 0.00000 0.00000 0.00001 0.00001 1.86043 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78574 0.00000 0.00000 0.00001 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00001 0.00002 1.95762 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00001 2.12279 A11 2.15151 0.00000 0.00000 0.00000 -0.00001 2.15151 A12 1.92892 0.00000 0.00000 -0.00001 0.00000 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14438 A14 2.20986 0.00000 -0.00001 0.00000 0.00000 2.20986 A15 1.95449 0.00000 -0.00001 0.00001 0.00000 1.95449 A16 1.90044 0.00000 0.00001 -0.00002 -0.00001 1.90043 A17 1.86046 0.00000 0.00000 0.00000 -0.00001 1.86045 A18 1.93143 0.00000 0.00000 0.00000 -0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00002 0.00002 1.91789 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91344 0.00000 0.00000 0.00003 0.00003 1.91348 A22 1.92947 0.00000 -0.00001 -0.00003 -0.00003 1.92943 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 -0.00001 1.90812 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00001 -0.00001 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00001 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88998 0.00000 0.00000 0.00001 0.00000 1.88998 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 0.00002 0.00001 1.92523 A35 1.92879 0.00000 0.00001 0.00000 0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89675 0.00000 -0.00001 -0.00001 -0.00001 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14656 0.00000 -0.00001 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0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09582 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09302 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00001 0.00000 2.11824 A80 2.08330 0.00000 0.00000 -0.00001 -0.00001 2.08329 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05173 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14768 A84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A85 3.14181 0.00000 0.00001 -0.00003 -0.00002 3.14178 D1 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 D2 3.12759 0.00000 -0.00001 0.00001 -0.00001 3.12758 D3 0.00806 0.00000 -0.00001 0.00000 -0.00002 0.00805 D4 -3.11317 0.00000 0.00001 0.00000 0.00001 -3.11316 D5 1.26609 0.00000 0.00001 -0.00005 -0.00005 1.26605 D6 -0.84721 0.00000 0.00001 -0.00005 -0.00005 -0.84726 D7 -2.94834 0.00000 0.00000 -0.00004 -0.00004 -2.94838 D8 0.00503 0.00000 0.00000 0.00001 0.00001 0.00504 D9 3.08679 0.00000 -0.00002 -0.00006 -0.00008 3.08671 D10 -0.00600 0.00000 -0.00001 -0.00001 -0.00002 -0.00602 D11 -3.13993 0.00000 -0.00001 -0.00001 -0.00003 -3.13996 D12 -3.08144 0.00000 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0.95375 D31 3.07583 0.00000 -0.00001 -0.00003 -0.00004 3.07578 D32 -1.09103 0.00000 -0.00001 -0.00002 -0.00003 -1.09107 D33 3.07768 0.00000 0.00000 -0.00004 -0.00004 3.07764 D34 -1.08345 0.00000 -0.00001 -0.00005 -0.00006 -1.08351 D35 1.03287 0.00000 -0.00001 -0.00004 -0.00005 1.03282 D36 -1.11038 0.00000 0.00000 -0.00002 -0.00003 -1.11041 D37 1.01167 0.00000 -0.00001 -0.00004 -0.00005 1.01162 D38 3.12800 0.00000 -0.00001 -0.00003 -0.00004 3.12796 D39 -1.04274 0.00000 0.00000 0.00000 -0.00001 -1.04275 D40 1.08906 0.00000 0.00000 0.00000 0.00000 1.08905 D41 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D42 3.12802 0.00000 0.00000 -0.00002 -0.00003 3.12800 D43 -1.02336 0.00000 0.00000 -0.00002 -0.00002 -1.02339 D44 1.03978 0.00000 0.00000 -0.00002 -0.00002 1.03976 D45 1.02344 0.00000 0.00000 -0.00002 -0.00002 1.02341 D46 -3.12795 0.00000 0.00000 -0.00002 -0.00002 -3.12797 D47 -1.06481 0.00000 0.00000 -0.00002 -0.00002 -1.06483 D48 -0.02859 0.00000 -0.00001 -0.00003 -0.00004 -0.02863 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0.00004 0.00002 0.00006 0.30966 D68 -2.84763 0.00000 0.00002 0.00001 0.00003 -2.84761 D69 -0.01467 0.00000 0.00002 -0.00001 0.00001 -0.01466 D70 3.13760 0.00000 0.00001 0.00000 0.00001 3.13761 D71 3.10451 0.00000 -0.00001 -0.00001 -0.00002 3.10449 D72 -0.02640 0.00000 -0.00001 -0.00001 -0.00002 -0.02642 D73 2.83192 0.00000 -0.00003 -0.00002 -0.00005 2.83186 D74 -0.30743 0.00000 -0.00003 0.00001 -0.00002 -0.30745 D75 -0.32085 0.00000 -0.00002 -0.00003 -0.00006 -0.32090 D76 2.82300 0.00000 -0.00003 0.00000 -0.00002 2.82297 D77 3.13270 0.00000 -0.00002 0.00001 -0.00001 3.13269 D78 -0.02738 0.00000 0.00000 0.00002 0.00002 -0.02736 D79 -0.01113 0.00000 -0.00002 -0.00002 -0.00004 -0.01117 D80 3.11197 0.00000 0.00000 -0.00001 -0.00001 3.11196 D81 -3.13633 0.00000 0.00001 -0.00001 0.00000 -3.13633 D82 -0.00132 0.00000 0.00001 0.00001 0.00002 -0.00130 D83 0.00747 0.00000 0.00001 0.00002 0.00003 0.00750 D84 -3.14070 0.00000 0.00001 0.00004 0.00005 -3.14065 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00728 D86 3.13922 0.00000 0.00001 0.00001 0.00002 3.13923 D87 -3.11608 0.00000 -0.00001 -0.00001 -0.00001 -3.11610 D88 0.01587 0.00000 -0.00001 0.00000 -0.00001 0.01585 D89 3.13789 0.00000 0.00001 -0.00001 -0.00001 3.13788 D90 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D91 0.00592 0.00000 0.00001 -0.00002 -0.00001 0.00592 D92 -3.13164 0.00000 0.00001 0.00001 0.00002 -3.13161 D93 -3.14149 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D94 0.00330 0.00000 0.00000 0.00000 -0.00001 0.00329 D95 -0.00393 0.00000 -0.00002 -0.00002 -0.00004 -0.00397 D96 3.14085 0.00000 -0.00001 -0.00003 -0.00004 3.14082 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13502 0.00000 0.00001 -0.00002 -0.00001 -3.13503 D99 3.13837 0.00000 0.00000 0.00001 0.00001 3.13838 D100 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00336 D101 -3.10974 0.00000 0.00002 0.00001 0.00003 -3.10972 D102 0.02730 0.00000 0.00001 0.00001 0.00002 0.02732 D103 0.00179 0.00000 0.00001 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02202 0.00000 -0.00002 -0.00003 -0.00005 -0.02207 D106 3.10884 0.00000 -0.00001 -0.00002 -0.00004 3.10880 D107 -3.13280 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00195 D109 3.13912 0.00000 0.00000 0.00002 0.00002 3.13914 D110 -0.00047 0.00000 -0.00001 0.00001 0.00001 -0.00046 D111 0.00211 0.00000 0.00000 0.00002 0.00003 0.00213 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13747 D113 -3.14039 0.00000 0.00000 -0.00002 -0.00002 -3.14041 D114 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14027 0.00000 0.00000 -0.00002 -0.00002 3.14026 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00007 0.00000 0.00001 0.00001 0.00002 0.00008 D121 3.13174 0.00000 0.00000 0.00002 0.00002 3.13176 D122 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00002 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.985312D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992877 7.928268 6.677960 2 9 0 -2.006170 10.812791 2.835687 3 9 0 2.412848 9.468066 0.000721 4 8 0 1.072877 8.393286 4.472266 5 7 0 1.117076 11.170485 5.083988 6 7 0 2.152862 10.907290 5.912720 7 7 0 2.697950 12.552951 4.460913 8 7 0 -0.511567 7.358157 6.486425 9 7 0 3.790183 4.280867 11.977624 10 6 0 3.071642 11.760858 5.500630 11 6 0 1.462174 12.146927 4.227179 12 6 0 -0.104779 10.396373 5.145718 13 6 0 -0.064431 9.169137 4.194000 14 6 0 -1.365363 8.319908 4.372660 15 6 0 -1.374386 7.104779 3.433929 16 6 0 -1.499611 7.859679 5.800828 17 6 0 -2.209225 7.235865 8.041007 18 6 0 -0.891007 7.007000 7.765557 19 6 0 2.998017 4.743261 11.267699 20 6 0 0.109630 6.428527 8.681384 21 6 0 -0.108196 6.398014 10.064269 22 6 0 0.833088 5.842951 10.916199 23 6 0 2.017564 5.315304 10.389147 24 6 0 2.251099 5.347977 9.010000 25 6 0 1.300340 5.901870 8.167048 26 6 0 0.062911 9.652250 2.751878 27 6 0 1.188421 9.324843 1.997815 28 6 0 1.313962 9.798809 0.702198 29 6 0 0.353985 10.599561 0.106137 30 6 0 -0.774537 10.932326 0.847013 31 6 0 -0.898506 10.457782 2.141534 32 1 0 4.043312 11.818349 5.970510 33 1 0 0.791424 12.526662 3.469991 34 1 0 0.903377 7.945376 5.320788 35 1 0 -2.219771 8.957747 4.136413 36 1 0 -2.757715 7.022339 8.946270 37 1 0 -1.011212 6.825230 10.486107 38 1 0 0.658629 5.824812 11.985771 39 1 0 3.169606 4.939266 8.604643 40 1 0 1.474944 5.923448 7.097856 41 1 0 1.961440 8.704513 2.430905 42 1 0 0.486630 10.952887 -0.909149 43 1 0 -1.557612 11.555754 0.432470 44 1 0 -0.946365 11.045170 4.901452 45 1 0 -0.209649 10.061808 6.178110 46 1 0 -0.495502 6.482414 3.614978 47 1 0 -2.271245 6.503818 3.600340 48 1 0 -1.365628 7.427250 2.390373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904806 0.000000 3 F 8.728021 5.419689 0.000000 4 O 4.648836 4.244163 4.790134 0.000000 5 N 5.472150 3.864902 5.515148 2.844115 0.000000 6 N 5.994897 5.174419 6.090213 3.092166 1.352376 7 N 7.660842 5.272405 5.430571 4.465848 2.190570 8 N 2.553157 5.243683 7.420800 2.763836 4.376431 9 N 9.348790 12.642735 13.124416 8.979206 10.106164 10 C 7.270023 5.812480 5.994990 4.048844 2.083857 11 C 6.606882 3.968070 5.093429 3.781724 1.344118 12 C 4.096390 3.020750 5.802688 2.419249 1.447754 13 C 4.035543 2.883914 4.879534 1.404580 2.488661 14 C 2.848963 2.997896 5.891264 2.441377 3.846334 15 C 3.717712 3.808726 5.631623 2.954232 5.045795 16 C 1.733178 4.215392 7.178822 2.944063 4.280461 17 C 1.717972 6.319096 9.538997 4.984749 5.940494 18 C 2.539579 6.327025 8.790050 4.077303 5.343951 19 C 8.191507 11.531691 12.231557 7.950268 9.115121 20 C 3.986036 7.607270 9.481430 4.743922 6.036752 21 C 4.704269 8.680147 10.819237 6.053639 7.005781 22 C 6.078587 9.902291 11.609684 6.934406 7.904299 23 C 6.760548 10.171900 11.194690 6.736163 7.952279 24 C 6.292503 9.279583 9.907997 5.590451 7.113450 25 C 4.975478 7.967029 8.980219 4.462097 6.107139 26 C 5.265364 2.373809 3.622844 2.358974 2.975742 27 C 6.429418 3.622351 2.346938 2.646518 3.596658 28 C 7.599836 4.074703 1.344995 4.030760 4.595688 29 C 7.843860 3.614726 2.351661 4.944445 5.068261 30 C 6.924257 2.342228 3.608281 4.796053 4.646168 31 C 5.600356 1.354548 4.065425 3.685214 3.637108 32 H 8.071008 6.887270 6.619714 4.774859 3.125461 33 H 6.764408 3.341590 4.901005 4.262460 2.133132 34 H 4.125893 4.781554 5.735870 0.974343 3.240844 35 H 2.849032 2.275675 6.231014 3.357521 4.114445 36 H 2.453822 7.229908 10.617869 6.047284 6.865737 37 H 4.432344 8.684441 11.342491 6.555037 7.252154 38 H 6.777233 10.756631 12.648795 7.951190 8.741910 39 H 7.114944 9.724597 9.752445 5.779538 7.445534 40 H 4.914981 7.361380 7.988323 3.627049 5.631619 41 H 6.571550 4.511164 2.587002 2.248012 3.719249 42 H 8.878035 4.500830 2.596703 5.987893 6.030133 43 H 7.363748 2.555122 4.506596 5.765469 5.379500 44 H 4.130287 2.333360 6.147254 3.360659 2.075286 45 H 3.542343 3.868236 6.737222 2.709012 2.046086 46 H 4.208233 4.652051 5.516836 2.616522 5.170727 47 H 3.467211 4.384313 6.609444 3.938718 5.954806 48 H 4.613280 3.474260 4.914494 3.348703 5.237480 6 7 8 9 10 6 N 0.000000 7 N 2.261209 0.000000 8 N 4.474893 6.433473 0.000000 9 N 9.130902 11.230374 7.624174 0.000000 10 C 1.320058 1.359437 5.761506 9.920586 0.000000 11 C 2.203361 1.321601 5.650855 11.285563 2.088328 12 C 2.438498 3.602093 3.345702 9.962182 3.475260 13 C 3.300237 4.376321 2.955468 9.966847 4.273085 14 C 4.630793 5.868301 2.474255 10.036383 5.727082 15 C 5.748476 6.879040 3.182199 10.375065 6.761471 16 C 4.758257 6.437522 1.302996 8.884966 6.017115 17 C 6.085784 8.072722 2.305151 7.760274 7.403825 18 C 5.283030 7.386396 1.379661 6.861985 6.590269 19 C 8.208858 10.364055 6.481932 1.159883 9.083566 20 C 5.647975 7.875300 2.463320 5.387403 6.879278 21 C 6.533094 8.783809 3.726332 4.831211 7.726465 22 C 7.240451 9.495922 4.871021 3.508724 8.328333 23 C 7.164287 9.380321 5.079468 2.595283 8.158054 24 C 6.364649 8.532615 4.247538 3.509173 7.356223 25 C 5.555450 7.741165 2.868497 4.831921 6.676454 26 C 3.991735 4.275312 4.420376 11.307462 4.588500 27 C 4.331370 4.331998 5.187044 11.480742 4.663733 28 C 5.392775 4.860931 6.538089 12.795100 5.473941 29 C 6.086630 5.317328 7.208603 13.880402 6.151002 30 C 5.850785 5.267339 6.681826 13.746602 6.093908 31 C 4.871833 4.764845 5.351212 12.525444 5.361307 32 H 2.099326 2.151400 6.395811 9.641740 1.080849 33 H 3.231533 2.148827 6.124549 12.221518 3.147911 34 H 3.268720 5.018926 1.924994 8.128698 4.392223 35 H 5.106458 6.100391 3.316506 10.930570 6.141464 36 H 6.957660 8.970528 3.347953 7.718791 8.264829 37 H 6.898583 9.103167 4.065848 5.634873 8.116964 38 H 8.058924 10.298066 5.827805 3.491484 9.116816 39 H 6.625521 8.681080 4.887628 3.492221 7.495239 40 H 5.167476 7.238752 2.525562 5.645400 6.259069 41 H 4.124549 4.412918 4.937173 10.679550 4.471801 42 H 7.022557 6.023927 8.283296 14.882816 6.958475 43 H 6.649908 5.944120 7.440726 14.656517 6.867191 44 H 3.262956 3.968439 4.036738 10.874874 4.124998 45 H 2.523239 4.196272 2.737871 9.113303 3.756678 46 H 5.645616 6.911234 3.002064 9.651308 6.643958 47 H 6.656605 7.875626 3.486524 10.576451 7.732659 48 H 6.074322 6.860948 4.184715 11.331262 6.938532 11 12 13 14 15 11 C 0.000000 12 C 2.522597 0.000000 13 C 3.346469 1.553545 0.000000 14 C 4.760484 2.549195 1.563820 0.000000 15 C 5.839398 3.921315 2.560325 1.535525 0.000000 16 C 5.443256 2.968087 2.521174 1.506485 2.487522 17 C 7.221010 4.774955 4.810109 3.917144 4.683941 18 C 6.669065 4.355406 4.256065 3.668855 4.359613 19 C 10.331602 8.891775 8.888430 8.909156 9.276995 20 C 7.373562 5.318901 5.260975 4.931332 5.495035 21 C 8.341923 6.338693 6.491618 6.137472 6.787059 22 C 9.212972 7.410243 7.553610 7.333922 7.902501 23 C 9.216799 7.603627 7.587265 7.527946 7.942456 24 C 8.350060 6.780054 6.569384 6.589090 6.879176 25 C 7.385763 5.594940 5.321912 5.229748 5.568084 26 C 3.218363 2.512430 1.526213 2.538116 3.003435 27 C 3.606821 3.567889 2.533201 3.629269 3.682266 28 C 4.238055 4.702635 3.806459 4.778935 4.684801 29 C 4.539318 5.064496 4.351069 5.133828 5.125911 30 C 4.231271 4.383456 3.849079 4.427639 4.658548 31 C 3.574344 3.107876 2.562987 3.125121 3.624827 32 H 3.132002 4.461946 5.200756 6.636715 7.615998 33 H 1.080480 2.854711 3.539724 4.812828 5.838565 34 H 4.377358 2.656014 1.924551 2.487248 3.074906 35 H 4.871943 2.749824 2.166448 1.092092 2.154449 36 H 8.144856 5.732920 5.869122 4.953810 5.683863 37 H 8.579760 6.488023 6.780923 6.303469 7.067055 38 H 10.040447 8.262462 8.509937 8.263263 8.882875 39 H 8.603946 7.243325 6.914085 7.064302 7.216203 40 H 6.853659 5.129661 4.619151 4.608369 4.789424 41 H 3.914853 3.808130 2.725532 3.871169 3.833137 42 H 5.362768 6.109082 5.433926 6.185463 6.093737 43 H 4.885531 5.066517 4.698366 5.102230 5.371546 44 H 2.733052 1.090354 2.190387 2.807531 4.226524 45 H 3.308905 1.090305 2.180515 2.762162 4.198948 46 H 6.024450 4.220770 2.782008 2.169591 1.092041 47 H 6.795294 4.715268 3.510895 2.171471 1.092339 48 H 5.800489 4.242329 2.824952 2.174005 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431275 0.000000 18 C 2.226572 1.365998 0.000000 19 C 7.734818 6.613621 5.702107 0.000000 20 C 3.596590 2.537512 1.474668 4.227520 0.000000 21 C 4.716930 3.034783 2.503544 3.719545 1.400268 22 C 5.972914 4.411644 3.775454 2.453527 2.420886 23 C 6.316410 5.202697 4.266713 1.435401 2.792119 24 C 5.538525 4.939388 3.764814 2.453726 2.421046 25 C 4.155928 3.756657 2.486867 3.720016 1.399892 26 C 3.866636 6.243108 5.748416 10.258276 6.749342 27 C 4.882123 7.240717 6.554637 10.497441 7.363595 28 C 6.137787 8.534614 7.908674 11.833191 8.745091 29 C 6.585763 8.991477 8.551211 12.878960 9.538978 30 C 5.874280 8.214359 7.955376 12.693596 9.079831 31 C 4.527902 6.848541 6.598302 11.451006 7.747314 32 H 6.813505 8.023736 7.121712 8.899985 7.202283 33 H 5.697576 7.608588 7.193687 11.236309 8.050510 34 H 2.451965 4.194196 3.174470 7.071549 3.771534 35 H 2.120062 4.267417 4.329171 9.789916 5.699108 36 H 3.489666 1.079785 2.208827 6.611481 2.940144 37 H 4.822910 2.753611 2.729264 4.584692 2.161177 38 H 6.859461 5.077088 4.648564 2.675467 3.403652 39 H 6.179949 5.875701 4.633375 2.675767 3.404003 40 H 3.778790 4.023067 2.686565 4.593493 2.150987 41 H 4.903977 7.143151 6.283034 9.739350 6.904911 42 H 7.650939 10.059282 9.629041 13.897558 10.610857 43 H 6.517944 8.773589 8.655039 13.585507 9.854580 44 H 3.355937 5.095333 4.951058 9.787814 6.059407 45 H 2.579867 3.931238 3.509428 8.029943 4.423692 46 H 2.771828 4.805649 4.202252 8.590312 5.102701 47 H 2.697392 4.501029 4.416706 9.468531 5.611706 48 H 3.440370 5.716463 5.412438 10.249493 6.538399 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407626 1.399707 0.000000 24 C 2.789325 2.426799 1.399162 0.000000 25 C 2.414452 2.789199 2.407529 1.386113 0.000000 26 C 8.005647 9.042127 8.997647 7.904367 6.702287 27 C 8.678434 9.580574 9.336934 8.131143 7.056111 28 C 10.061625 10.963843 10.697376 9.471415 8.420825 29 C 10.818087 11.819997 11.680375 10.509850 9.377749 30 C 10.293775 11.396258 11.419242 10.342813 9.121048 31 C 8.937339 10.064285 10.147496 9.121729 7.867533 32 H 7.960774 8.394687 8.118966 7.369956 6.881381 33 H 9.047328 10.005985 10.068854 9.184545 8.136904 34 H 5.090994 5.977772 5.817814 4.708834 3.526286 35 H 6.793414 8.061477 8.385648 7.534652 6.162434 36 H 2.942729 4.262093 5.272490 5.281644 4.281407 37 H 1.084389 2.133376 3.385670 3.873480 3.402044 38 H 2.146800 1.083858 2.157663 3.408599 3.873032 39 H 3.873298 3.408703 2.157096 1.083980 2.147615 40 H 3.395755 3.872751 3.390704 2.142400 1.083570 41 H 8.238421 9.025626 8.650058 7.391531 6.418349 42 H 11.896074 12.886828 12.719182 11.529001 10.418841 43 H 11.021554 12.176212 12.282529 11.252413 9.997900 44 H 6.996661 8.149032 8.469418 7.717639 6.493484 45 H 5.341901 6.429272 6.724776 6.024540 4.851910 46 H 6.461461 7.448617 7.318949 6.159304 4.927821 47 H 6.817064 7.974674 8.117534 7.145067 5.828669 48 H 7.844051 8.946176 8.937936 7.824548 6.542488 26 27 28 29 30 26 C 0.000000 27 C 1.393765 0.000000 28 C 2.405784 1.385290 0.000000 29 C 2.825256 2.428917 1.384936 0.000000 30 C 2.443036 2.785956 2.380685 1.390393 0.000000 31 C 1.394892 2.378964 2.720468 2.394092 1.384321 32 H 5.558342 5.490927 6.267615 7.034731 7.088506 33 H 3.051010 3.546343 3.921084 3.901356 3.445889 34 H 3.196733 3.609201 4.993512 5.876999 5.634885 35 H 2.758606 4.040314 4.998848 5.055976 4.099733 36 H 7.296770 8.315921 9.604793 10.031308 9.209721 37 H 8.304461 9.117980 10.486824 11.128932 10.480286 38 H 10.013438 10.596705 11.980865 12.806902 12.337447 39 H 8.131336 8.173649 9.460824 10.592037 10.566638 40 H 5.897909 6.136938 7.479892 8.485677 8.319980 41 H 2.146076 1.081635 2.145958 3.402890 3.867484 42 H 3.908237 3.404919 2.147746 1.083162 2.162191 43 H 3.410144 3.868846 3.377210 2.162176 1.083382 44 H 2.753095 3.993488 4.929120 4.988439 4.059647 45 H 3.461371 4.469070 5.690006 6.121742 5.431160 46 H 3.332361 3.678344 4.770422 5.475810 5.247972 47 H 4.010086 4.742948 5.666559 5.989691 5.425184 48 H 2.668714 3.205952 3.956567 4.270639 3.875165 31 32 33 34 35 31 C 0.000000 32 H 6.397950 0.000000 33 H 2.983442 4.162821 0.000000 34 H 4.434706 5.028046 4.942283 0.000000 35 H 2.824073 7.125529 4.716839 3.490229 0.000000 36 H 7.846232 8.838033 8.537189 5.234473 5.212477 37 H 9.101651 8.418437 9.218553 5.621468 6.806384 38 H 10.990818 9.141222 10.837478 6.998478 8.928208 39 H 9.422065 7.417803 9.465145 4.995617 8.072091 40 H 7.124505 6.528192 7.565120 2.751882 5.623882 41 H 3.367042 5.153539 4.130067 3.169734 4.522766 42 H 3.386797 7.792863 4.663317 6.930434 6.063240 43 H 2.135618 7.880939 3.960703 6.556444 4.572449 44 H 2.822138 5.161160 2.695146 3.634021 2.562066 45 H 4.114033 4.606106 3.796257 2.540297 3.070516 46 H 4.258756 7.390641 6.181435 2.647057 3.061417 47 H 4.432421 8.586942 6.758075 3.887963 2.512328 48 H 3.076401 7.832992 5.641139 3.742215 2.473992 36 37 38 39 40 36 H 0.000000 37 H 2.336712 0.000000 38 H 4.726948 2.457274 0.000000 39 H 6.291981 4.957419 4.303630 0.000000 40 H 4.747588 4.298189 4.956593 2.472023 0.000000 41 H 8.218887 8.789462 10.064068 7.331561 5.454488 42 H 11.095236 12.212000 13.878245 11.570402 9.507058 43 H 9.719922 11.124389 13.085648 11.528613 9.238325 44 H 5.985375 7.000034 8.945151 8.242384 6.076098 45 H 4.836705 5.447640 7.241199 6.599080 4.561777 46 H 5.816511 6.898978 8.475531 6.380523 4.040487 47 H 5.393004 7.007481 8.908461 7.556039 5.157846 48 H 6.714286 8.125820 9.936654 8.085515 5.700059 41 42 43 44 45 41 H 0.000000 42 H 4.287914 0.000000 43 H 4.950459 2.518396 0.000000 44 H 4.476338 5.985405 4.539396 0.000000 45 H 4.538438 7.176912 6.087796 1.771894 0.000000 46 H 3.517999 6.435638 6.082370 4.762041 4.411737 47 H 4.911848 6.909094 6.005558 4.906331 4.853284 48 H 3.564046 5.171829 4.573269 4.423872 4.756483 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774681 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318827 0.0729706 0.0655498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4689897430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4265330401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000095 -0.000022 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3646 3505. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3664 3663. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001498 0.000002423 0.000004132 2 9 0.000001590 0.000002154 0.000001278 3 9 -0.000000431 0.000000284 -0.000001416 4 8 0.000000518 0.000004756 0.000001724 5 7 0.000004118 -0.000000272 -0.000005471 6 7 -0.000005377 -0.000007341 0.000004203 7 7 0.000001029 0.000001178 -0.000002857 8 7 0.000002697 0.000001938 0.000003467 9 7 -0.000005411 -0.000001424 -0.000006238 10 6 0.000005771 0.000002708 -0.000004167 11 6 0.000000635 -0.000002091 0.000001498 12 6 0.000004198 0.000004743 0.000002133 13 6 0.000000602 -0.000007156 -0.000000996 14 6 0.000000331 -0.000000330 -0.000003240 15 6 -0.000000703 0.000003972 -0.000000383 16 6 -0.000001738 -0.000003982 0.000006570 17 6 0.000000843 0.000000617 0.000001515 18 6 -0.000002073 0.000001661 -0.000007695 19 6 0.000009496 -0.000005696 0.000005041 20 6 0.000002771 0.000001180 -0.000001974 21 6 -0.000000861 -0.000002010 0.000001203 22 6 -0.000003250 -0.000000156 -0.000000613 23 6 -0.000001966 -0.000000564 0.000001152 24 6 -0.000000647 -0.000000919 -0.000005039 25 6 -0.000002900 0.000000753 -0.000001905 26 6 0.000001532 0.000002071 -0.000003667 27 6 -0.000005688 -0.000000591 0.000008015 28 6 -0.000000933 0.000000077 -0.000004085 29 6 -0.000001247 0.000002849 -0.000001460 30 6 -0.000001759 0.000001189 0.000002393 31 6 0.000002807 -0.000001826 0.000001183 32 1 0.000002947 -0.000002464 -0.000000530 33 1 0.000004320 -0.000001769 0.000003836 34 1 -0.000001230 0.000000841 -0.000002558 35 1 -0.000002594 0.000002651 0.000001078 36 1 0.000000947 0.000002186 0.000000149 37 1 0.000000704 0.000000508 -0.000000561 38 1 0.000001700 -0.000001348 -0.000000522 39 1 -0.000000409 -0.000003168 -0.000001789 40 1 -0.000001551 -0.000001913 -0.000000046 41 1 -0.000001253 -0.000000929 -0.000000579 42 1 -0.000001435 0.000000236 0.000000346 43 1 0.000000077 0.000001976 0.000000189 44 1 0.000000823 -0.000001045 0.000001070 45 1 0.000000646 -0.000001028 0.000001095 46 1 -0.000001822 0.000000478 0.000000632 47 1 -0.000002275 0.000003160 0.000001827 48 1 -0.000002052 0.000001429 0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009496 RMS 0.000002863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007885 RMS 0.000001575 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 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 1.04D-09 DEPred=-3.99D-10 R=-2.62D+00 Trust test=-2.62D+00 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00220 0.00268 0.00394 Eigenvalues --- 0.00455 0.00566 0.00723 0.00838 0.01064 Eigenvalues --- 0.01286 0.01446 0.01486 0.01629 0.01806 Eigenvalues --- 0.01847 0.01872 0.01980 0.02012 0.02079 Eigenvalues --- 0.02114 0.02167 0.02188 0.02200 0.02247 Eigenvalues --- 0.02320 0.02364 0.02386 0.02506 0.02734 Eigenvalues --- 0.03102 0.03221 0.03682 0.04032 0.04294 Eigenvalues --- 0.04438 0.04635 0.04961 0.05084 0.05226 Eigenvalues --- 0.05297 0.05471 0.05599 0.06275 0.06668 Eigenvalues --- 0.07298 0.07360 0.07836 0.08364 0.09670 Eigenvalues --- 0.10748 0.11029 0.12097 0.12758 0.13097 Eigenvalues --- 0.13666 0.13961 0.14224 0.14471 0.14811 Eigenvalues --- 0.15054 0.15348 0.15739 0.15831 0.16217 Eigenvalues --- 0.16677 0.17614 0.18109 0.18771 0.19002 Eigenvalues --- 0.19289 0.19867 0.20363 0.21310 0.21401 Eigenvalues --- 0.21979 0.22058 0.22266 0.22415 0.22648 Eigenvalues --- 0.23237 0.23821 0.24558 0.25110 0.25318 Eigenvalues --- 0.26358 0.27220 0.27601 0.28272 0.29566 Eigenvalues --- 0.30312 0.30642 0.31572 0.31969 0.32636 Eigenvalues --- 0.33520 0.33769 0.33964 0.34513 0.34554 Eigenvalues --- 0.34857 0.35011 0.35231 0.35398 0.35530 Eigenvalues --- 0.35585 0.35673 0.35799 0.35953 0.36145 Eigenvalues --- 0.36556 0.36691 0.37017 0.37693 0.38798 Eigenvalues --- 0.39797 0.41304 0.42013 0.42425 0.42670 Eigenvalues --- 0.43319 0.45166 0.45676 0.45870 0.46661 Eigenvalues --- 0.47051 0.47867 0.48649 0.48864 0.49236 Eigenvalues --- 0.50540 0.51090 0.51900 0.53702 0.57659 Eigenvalues --- 0.59365 0.61757 1.25542 Eigenvalue 1 is 6.45D-08 Eigenvector: D15 D67 D16 D14 D87 1 -0.22558 0.21196 -0.20391 -0.18413 -0.17431 D99 D63 D89 D61 D5 1 -0.16534 0.15501 0.15448 -0.15288 -0.15011 Eigenvalue 2 is 1.03D-05 Eigenvector: D75 D76 D41 D39 D65 1 0.26598 0.24993 0.19490 0.17798 -0.16923 D40 D12 D44 D72 D9 1 0.15399 -0.15036 0.14657 -0.14652 0.14221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-1.08380350D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05608 0.23588 0.16784 0.77568 -0.23547 Iteration 1 RMS(Cart)= 0.00017824 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 3.27523 0.00000 0.00000 0.00003 0.00003 3.27527 R2 3.24650 0.00000 -0.00001 -0.00002 -0.00003 3.24647 R3 2.55972 0.00000 0.00000 -0.00001 -0.00001 2.55971 R4 2.54167 0.00000 0.00000 0.00003 0.00004 2.54171 R5 2.65427 0.00000 -0.00001 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 -0.00002 -0.00003 1.84121 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54002 0.00000 -0.00001 0.00000 -0.00001 2.54001 R9 2.73586 0.00000 0.00000 0.00002 0.00001 2.73587 R10 2.49455 0.00001 0.00002 0.00001 0.00002 2.49457 R11 2.56896 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49746 0.00000 0.00000 0.00004 0.00004 2.49751 R13 2.46231 0.00000 0.00000 0.00001 0.00000 2.46231 R14 2.60718 -0.00001 -0.00001 0.00001 -0.00001 2.60718 R15 2.19186 -0.00001 -0.00001 0.00000 -0.00001 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 -0.00002 -0.00003 2.04178 R18 2.93577 0.00000 0.00000 0.00001 0.00001 2.93579 R19 2.06047 0.00000 0.00000 0.00001 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 -0.00003 -0.00003 2.95517 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90172 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84686 R25 2.06375 0.00000 0.00000 -0.00001 0.00000 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04050 0.00000 0.00000 0.00000 -0.00001 2.04049 R31 2.78672 0.00000 0.00000 -0.00002 -0.00002 2.78670 R32 2.71251 0.00000 0.00001 -0.00005 -0.00004 2.71248 R33 2.64612 0.00000 0.00000 -0.00003 -0.00003 2.64609 R34 2.64541 0.00000 -0.00001 0.00001 0.00000 2.64542 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 -0.00002 -0.00002 2.04918 R37 2.64506 0.00000 0.00001 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64403 0.00000 0.00001 0.00004 0.00005 2.64408 R40 2.61937 0.00000 0.00000 -0.00002 -0.00002 2.61935 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63596 0.00000 -0.00001 -0.00001 -0.00001 2.63595 R45 2.61782 0.00001 0.00001 0.00000 0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00003 0.00002 2.61601 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 -0.00001 0.00000 -0.00001 1.56336 A2 1.86043 0.00000 -0.00001 -0.00006 -0.00007 1.86036 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78845 0.00000 -0.00001 0.00001 0.00000 1.78845 A7 1.78574 0.00000 -0.00001 0.00000 0.00000 1.78574 A8 1.95762 0.00000 -0.00001 -0.00004 -0.00006 1.95757 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 -0.00001 -0.00001 2.12278 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92892 0.00000 0.00001 -0.00001 0.00000 1.92892 A13 2.14438 0.00000 0.00000 -0.00002 -0.00002 2.14436 A14 2.20986 0.00000 0.00000 0.00003 0.00002 2.20988 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90043 0.00000 0.00002 0.00002 0.00003 1.90046 A17 1.86045 0.00000 0.00000 -0.00002 -0.00001 1.86044 A18 1.93142 0.00000 0.00000 0.00000 0.00001 1.93143 A19 1.91789 0.00000 -0.00002 0.00000 -0.00001 1.91788 A20 1.89703 0.00000 0.00000 -0.00002 -0.00002 1.89700 A21 1.91348 0.00000 -0.00003 -0.00001 -0.00004 1.91344 A22 1.92943 0.00000 0.00003 0.00001 0.00004 1.92947 A23 1.86972 0.00000 0.00000 0.00002 0.00002 1.86974 A24 1.91494 0.00000 0.00000 -0.00007 -0.00007 1.91487 A25 1.90812 0.00000 0.00000 0.00001 0.00001 1.90814 A26 1.92758 0.00000 -0.00001 0.00004 0.00003 1.92761 A27 1.94420 0.00000 0.00000 0.00005 0.00005 1.94425 A28 1.92660 0.00000 0.00001 0.00000 0.00001 1.92660 A29 1.88489 0.00000 0.00000 -0.00003 -0.00003 1.88486 A30 1.91482 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88998 0.00000 -0.00001 -0.00001 -0.00001 1.88996 A33 1.92294 0.00000 0.00000 -0.00003 -0.00003 1.92291 A34 1.92523 0.00000 -0.00001 0.00000 -0.00002 1.92521 A35 1.92879 0.00000 0.00000 0.00001 0.00001 1.92880 A36 1.89862 0.00000 0.00000 -0.00001 0.00000 1.89862 A37 1.89673 0.00000 0.00001 0.00003 0.00004 1.89677 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98479 0.00000 0.00001 0.00002 0.00003 1.98482 A40 2.14654 0.00000 0.00001 -0.00006 -0.00005 2.14649 A41 2.15176 0.00000 -0.00002 0.00004 0.00002 2.15178 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10966 0.00000 0.00000 0.00003 0.00003 2.10969 A44 2.24736 0.00000 0.00000 -0.00003 -0.00002 2.24734 A45 1.99294 0.00000 0.00001 0.00003 0.00005 1.99298 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08174 A47 2.20845 0.00000 -0.00001 -0.00002 -0.00003 2.20842 A48 2.11335 0.00000 0.00000 0.00001 0.00001 2.11335 A49 2.09043 0.00000 0.00000 -0.00006 -0.00006 2.09037 A50 2.07941 0.00000 0.00001 0.00005 0.00005 2.07946 A51 2.10629 0.00000 0.00000 -0.00002 -0.00002 2.10626 A52 2.10034 0.00000 -0.00001 -0.00001 -0.00001 2.10032 A53 2.07641 0.00000 0.00001 0.00003 0.00004 2.07646 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09913 0.00000 0.00001 -0.00002 -0.00002 2.09912 A56 2.09611 0.00000 -0.00001 0.00003 0.00002 2.09613 A57 2.09184 0.00000 0.00001 0.00001 0.00002 2.09186 A58 2.09278 0.00000 -0.00001 -0.00003 -0.00004 2.09274 A59 2.09856 0.00000 0.00000 0.00002 0.00002 2.09858 A60 2.08781 0.00000 0.00000 -0.00003 -0.00003 2.08778 A61 2.09582 0.00000 0.00000 0.00003 0.00003 2.09584 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09955 A63 2.10635 0.00000 0.00000 -0.00001 -0.00002 2.10634 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00002 0.00002 2.09153 A66 2.09929 0.00000 0.00000 -0.00002 -0.00002 2.09927 A67 2.13974 0.00000 0.00000 0.00004 0.00004 2.13977 A68 2.04374 0.00000 0.00000 -0.00001 -0.00001 2.04373 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00001 0.00001 2.08889 A71 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A74 2.13831 0.00000 0.00000 0.00001 0.00001 2.13832 A75 2.06196 0.00000 0.00000 -0.00002 -0.00002 2.06194 A76 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A77 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1.36141 0.00000 -0.00001 0.00009 0.00008 1.36149 D67 0.30966 0.00000 -0.00003 0.00016 0.00013 0.30979 D68 -2.84761 0.00000 -0.00001 0.00007 0.00006 -2.84755 D69 -0.01466 0.00000 0.00001 -0.00006 -0.00006 -0.01472 D70 3.13761 0.00000 0.00000 0.00013 0.00013 3.13774 D71 3.10449 0.00000 0.00001 -0.00006 -0.00005 3.10445 D72 -0.02642 0.00000 0.00001 0.00013 0.00014 -0.02628 D73 2.83186 0.00000 0.00002 0.00000 0.00003 2.83189 D74 -0.30745 0.00000 -0.00001 -0.00001 -0.00002 -0.30747 D75 -0.32090 0.00000 0.00003 -0.00020 -0.00017 -0.32107 D76 2.82297 0.00000 0.00000 -0.00021 -0.00021 2.82276 D77 3.13269 0.00000 0.00000 -0.00004 -0.00004 3.13265 D78 -0.02736 0.00000 -0.00002 0.00004 0.00002 -0.02735 D79 -0.01117 0.00000 0.00003 -0.00003 0.00000 -0.01117 D80 3.11196 0.00000 0.00001 0.00005 0.00006 3.11202 D81 -3.13633 0.00000 0.00001 -0.00001 0.00000 -3.13633 D82 -0.00130 0.00000 -0.00001 0.00008 0.00006 -0.00123 D83 0.00750 0.00000 -0.00002 -0.00001 -0.00004 0.00746 D84 -3.14065 0.00000 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0.00003 0.02735 D103 0.00179 0.00000 0.00000 0.00002 0.00002 0.00181 D104 3.13883 0.00000 0.00000 0.00006 0.00006 3.13889 D105 -0.02207 0.00000 0.00003 0.00008 0.00011 -0.02196 D106 3.10880 0.00000 0.00002 -0.00003 -0.00001 3.10879 D107 -3.13282 0.00000 0.00002 0.00006 0.00007 -3.13275 D108 -0.00195 0.00000 0.00001 -0.00005 -0.00004 -0.00199 D109 3.13914 0.00000 -0.00002 0.00007 0.00005 3.13919 D110 -0.00046 0.00000 -0.00001 0.00005 0.00004 -0.00043 D111 0.00213 0.00000 -0.00002 0.00004 0.00001 0.00214 D112 -3.13747 0.00000 -0.00001 0.00001 0.00000 -3.13747 D113 -3.14041 0.00000 0.00002 -0.00011 -0.00009 -3.14051 D114 0.00066 0.00000 0.00003 -0.00003 0.00000 0.00066 D115 -0.00082 0.00000 0.00001 -0.00008 -0.00007 -0.00089 D116 3.14026 0.00000 0.00002 0.00000 0.00002 3.14027 D117 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14037 0.00000 -0.00001 -0.00003 -0.00004 -3.14041 D120 0.00008 0.00000 -0.00001 -0.00006 -0.00007 0.00002 D121 3.13176 0.00000 -0.00002 -0.00009 -0.00011 3.13165 D122 0.00071 0.00000 -0.00001 0.00002 0.00000 0.00071 D123 -0.00872 0.00000 -0.00001 -0.00006 -0.00008 -0.00880 D124 -3.13977 0.00000 -0.00001 0.00004 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000996 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-1.424293D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992798 7.928266 6.678025 2 9 0 -2.006121 10.812784 2.835501 3 9 0 2.412968 9.467889 0.000747 4 8 0 1.072964 8.393428 4.472383 5 7 0 1.116975 11.170667 5.083942 6 7 0 2.152768 10.907592 5.912702 7 7 0 2.697776 12.553215 4.460818 8 7 0 -0.511418 7.358259 6.486533 9 7 0 3.790129 4.280340 11.977334 10 6 0 3.071516 11.761185 5.500555 11 6 0 1.462000 12.147106 4.227106 12 6 0 -0.104825 10.396455 5.145688 13 6 0 -0.064384 9.169180 4.194013 14 6 0 -1.365296 8.319961 4.372751 15 6 0 -1.374443 7.104808 3.434059 16 6 0 -1.499482 7.859752 5.800939 17 6 0 -2.209155 7.235893 8.041075 18 6 0 -0.890909 7.007129 7.765655 19 6 0 2.997935 4.742960 11.267594 20 6 0 0.109673 6.428562 8.681469 21 6 0 -0.108160 6.398023 10.064337 22 6 0 0.833076 5.842823 10.916221 23 6 0 2.017512 5.315126 10.389121 24 6 0 2.251040 5.347813 9.009946 25 6 0 1.300306 5.901809 8.167051 26 6 0 0.062964 9.652236 2.751856 27 6 0 1.188500 9.324816 1.997850 28 6 0 1.314065 9.798704 0.702200 29 6 0 0.354108 10.599427 0.106053 30 6 0 -0.774463 10.932166 0.846860 31 6 0 -0.898457 10.457674 2.141410 32 1 0 4.043189 11.818726 5.970429 33 1 0 0.791226 12.526729 3.469904 34 1 0 0.903421 7.945639 5.320944 35 1 0 -2.219698 8.957826 4.136557 36 1 0 -2.757631 7.022307 8.946328 37 1 0 -1.011153 6.825275 10.486164 38 1 0 0.658594 5.824612 11.985784 39 1 0 3.169500 4.939040 8.604544 40 1 0 1.474878 5.923452 7.097849 41 1 0 1.961511 8.704509 2.430980 42 1 0 0.486768 10.952676 -0.909257 43 1 0 -1.557534 11.555554 0.432245 44 1 0 -0.946491 11.045158 4.901436 45 1 0 -0.209653 10.061907 6.178091 46 1 0 -0.495623 6.482370 3.615159 47 1 0 -2.271358 6.503947 3.600516 48 1 0 -1.365676 7.427234 2.390493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904994 0.000000 3 F 8.728047 5.419679 0.000000 4 O 4.648833 4.244223 4.790158 0.000000 5 N 5.472156 3.864879 5.515245 2.844117 0.000000 6 N 5.994911 5.174410 6.090293 3.092170 1.352376 7 N 7.660860 5.272324 5.430708 4.465868 2.190583 8 N 2.553198 5.243846 7.420782 2.763809 4.376458 9 N 9.348697 12.642881 13.124248 8.979129 10.106494 10 C 7.270048 5.812433 5.995063 4.048844 2.083869 11 C 6.606878 3.967977 5.093590 3.781747 1.344115 12 C 4.096389 3.020798 5.802753 2.419224 1.447761 13 C 4.035566 2.883978 4.879547 1.404579 2.488681 14 C 2.848943 2.997993 5.891302 2.441400 3.846295 15 C 3.717589 3.808723 5.631720 2.954396 5.045838 16 C 1.733196 4.215555 7.178830 2.944036 4.280430 17 C 1.717958 6.319286 9.539010 4.984752 5.940557 18 C 2.539561 6.327174 8.790037 4.077286 5.343990 19 C 8.191410 11.531849 12.231475 7.950240 9.115425 20 C 3.986004 7.607452 9.481436 4.743947 6.036921 21 C 4.704241 8.680348 10.819243 6.053647 7.005956 22 C 6.078543 9.902504 11.609683 6.934419 7.904555 23 C 6.760468 10.172071 11.194648 6.736163 7.952562 24 C 6.292411 9.279715 9.907922 5.590448 7.113737 25 C 4.975386 7.967155 8.980171 4.462109 6.107376 26 C 5.265411 2.373811 3.622859 2.359006 2.975768 27 C 6.429435 3.622334 2.346959 2.646535 3.596699 28 C 7.599875 4.074674 1.345014 4.030783 4.595736 29 C 7.843960 3.614704 2.351675 4.944495 5.068299 30 C 6.924371 2.342206 3.608287 4.796103 4.646212 31 C 5.600451 1.354542 4.065421 3.685247 3.637144 32 H 8.071027 6.887223 6.619755 4.774835 3.125471 33 H 6.764372 3.341440 4.901184 4.262454 2.133104 34 H 4.125833 4.781567 5.735893 0.974328 3.240768 35 H 2.848989 2.275793 6.231107 3.357521 4.114315 36 H 2.453826 7.230124 10.617881 6.047281 6.865820 37 H 4.432316 8.684632 11.342486 6.555014 7.252266 38 H 6.777192 10.756870 12.648811 7.951208 8.742188 39 H 7.114834 9.724699 9.752340 5.779534 7.445850 40 H 4.914841 7.361422 7.988235 3.627035 5.631801 41 H 6.571539 4.511160 2.587005 2.248025 3.719326 42 H 8.878135 4.500808 2.596718 5.987940 6.030183 43 H 7.363897 2.555108 4.506598 5.765525 5.379537 44 H 4.130213 2.333432 6.147398 3.360648 2.075319 45 H 3.542352 3.868336 6.737253 2.708942 2.046082 46 H 4.208046 4.652091 5.516992 2.616761 5.170872 47 H 3.467019 4.384253 6.609555 3.938881 5.954799 48 H 4.613186 3.474212 4.914602 3.348844 5.237510 6 7 8 9 10 6 N 0.000000 7 N 2.261211 0.000000 8 N 4.474923 6.433507 0.000000 9 N 9.131329 11.230837 7.624027 0.000000 10 C 1.320070 1.359429 5.761539 9.921094 0.000000 11 C 2.203360 1.321623 5.650881 11.285931 2.088337 12 C 2.438503 3.602114 3.345717 9.962375 3.475278 13 C 3.300263 4.376346 2.955491 9.966851 4.273103 14 C 4.630773 5.868283 2.474278 10.036266 5.727064 15 C 5.748569 6.879123 3.182239 10.374872 6.761568 16 C 4.758229 6.437506 1.302998 8.884820 6.017095 17 C 6.085862 8.072801 2.305186 7.760209 7.403917 18 C 5.283088 7.386452 1.379658 6.861905 6.590337 19 C 8.209254 10.364476 6.481812 1.159879 9.084031 20 C 5.648187 7.875502 2.463298 5.387331 6.879505 21 C 6.533305 8.784024 3.726305 4.831231 7.726703 22 C 7.240764 9.496245 4.870969 3.508772 8.328688 23 C 7.164655 9.380696 5.079377 2.595260 8.158472 24 C 6.365039 8.532992 4.247433 3.509086 7.356653 25 C 5.555776 7.741465 2.868402 4.831836 6.676801 26 C 3.991760 4.275332 4.420414 11.307452 4.588507 27 C 4.331404 4.332053 5.187036 11.480650 4.663752 28 C 5.392810 4.860988 6.538094 12.794995 5.473955 29 C 6.086651 5.317335 7.208664 13.880361 6.150987 30 C 5.850816 5.267346 6.681910 13.746627 6.093908 31 C 4.871863 4.764854 5.351287 12.525482 5.361314 32 H 2.099330 2.151403 6.395825 9.642314 1.080852 33 H 3.231511 2.148847 6.124542 12.221813 3.147908 34 H 3.268671 5.018892 1.924938 8.128655 4.392184 35 H 5.106343 6.100288 3.316507 10.930447 6.141356 36 H 6.957754 8.970629 3.347973 7.718713 8.264942 37 H 6.898715 9.103309 4.065815 5.634944 8.117123 38 H 8.059253 10.298420 5.827758 3.491613 9.117197 39 H 6.625961 8.681511 4.887510 3.492102 7.495732 40 H 5.167761 7.239003 2.525421 5.645315 6.259371 41 H 4.124627 4.413034 4.937133 10.679419 4.471876 42 H 7.022586 6.023951 8.283352 14.882758 6.958469 43 H 6.649933 5.944105 7.440837 14.656580 6.867180 44 H 3.262973 3.968508 4.036712 10.875048 4.125047 45 H 2.523222 4.196281 2.737866 9.113506 3.756683 46 H 5.645819 6.911446 3.002036 9.651040 6.644177 47 H 6.656665 7.875662 3.486593 10.576253 7.732723 48 H 6.074397 6.861017 4.184741 11.331054 6.938608 11 12 13 14 15 11 C 0.000000 12 C 2.522601 0.000000 13 C 3.346489 1.553552 0.000000 14 C 4.760447 2.549127 1.563807 0.000000 15 C 5.839443 3.921293 2.560354 1.535520 0.000000 16 C 5.443228 2.968043 2.521174 1.506492 2.487507 17 C 7.221063 4.774999 4.810148 3.917130 4.683857 18 C 6.669099 4.355420 4.256082 3.668837 4.359594 19 C 10.331938 8.891954 8.888463 8.909073 9.276868 20 C 7.373730 5.319016 5.261041 4.931326 5.495017 21 C 8.342100 6.338815 6.491682 6.137458 6.787017 22 C 9.213240 7.410416 7.553685 7.333897 7.902435 23 C 9.217102 7.603801 7.587317 7.527890 7.942367 24 C 8.350362 6.780219 6.569418 6.589016 6.879075 25 C 7.386004 5.595075 5.321948 5.229685 5.568006 26 C 3.218391 2.512459 1.526229 2.538145 3.003486 27 C 3.606897 3.567910 2.533194 3.629292 3.682364 28 C 4.238142 4.702674 3.806466 4.778975 4.684891 29 C 4.539363 5.064558 4.351110 5.133910 5.126000 30 C 4.231301 4.383530 3.849126 4.427709 4.658567 31 C 3.574362 3.107940 2.563020 3.125162 3.624805 32 H 3.132020 4.461958 5.200760 6.636689 7.616096 33 H 1.080465 2.854685 3.539708 4.812755 5.838547 34 H 4.377307 2.655894 1.924493 2.487220 3.075060 35 H 4.871818 2.749670 2.166414 1.092091 2.154445 36 H 8.144931 5.732985 5.869169 4.953798 5.683759 37 H 8.579871 6.488100 6.780961 6.303437 7.066986 38 H 10.040741 8.262655 8.510026 8.263242 8.882800 39 H 8.604286 7.243498 6.914107 7.064211 7.216085 40 H 6.853846 5.129732 4.619128 4.608253 4.789320 41 H 3.914979 3.808158 2.725519 3.871175 3.833249 42 H 5.362831 6.109151 5.433966 6.185542 6.093816 43 H 4.885539 5.066599 4.698423 5.102314 5.371550 44 H 2.733100 1.090356 2.190400 2.807420 4.226428 45 H 3.308900 1.090305 2.180511 2.762089 4.198913 46 H 6.024616 4.220818 2.782083 2.169566 1.092040 47 H 6.795280 4.715193 3.510904 2.171452 1.092337 48 H 5.800525 4.242301 2.824963 2.174007 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431264 0.000000 18 C 2.226530 1.366002 0.000000 19 C 7.734693 6.613541 5.702030 0.000000 20 C 3.596546 2.537489 1.474659 4.227452 0.000000 21 C 4.716884 3.034765 2.503527 3.719528 1.400253 22 C 5.972850 4.411607 3.775420 2.453523 2.420850 23 C 6.316310 5.202631 4.266656 1.435381 2.792071 24 C 5.538410 4.939322 3.764762 2.453706 2.421027 25 C 4.155820 3.756590 2.486820 3.719979 1.399894 26 C 3.866670 6.243162 5.748447 10.258306 6.749412 27 C 4.882125 7.240733 6.554631 10.497410 7.363621 28 C 6.137810 8.534645 7.908679 11.833153 8.745122 29 C 6.585844 8.991566 8.551268 12.878976 9.539058 30 C 5.874375 8.214470 7.955451 12.693658 9.079937 31 C 4.527977 6.848638 6.598367 11.451072 7.747415 32 H 6.813472 8.023823 7.121771 8.900504 7.202511 33 H 5.697520 7.608602 7.193680 11.236573 8.050625 34 H 2.451880 4.194161 3.174435 7.071548 3.771564 35 H 2.120057 4.267367 4.329116 9.789815 5.699067 36 H 3.489660 1.079781 2.208816 6.611372 2.940087 37 H 4.822856 2.753593 2.729231 4.584698 2.161147 38 H 6.859402 5.077049 4.648527 2.675497 3.403611 39 H 6.179818 5.875625 4.633319 2.675765 3.403988 40 H 3.778631 4.022969 2.686497 4.593478 2.150994 41 H 4.903948 7.143140 6.283005 9.739291 6.904915 42 H 7.651019 10.059369 9.629093 13.897562 10.610930 43 H 6.518067 8.773732 8.655141 13.585600 9.854711 44 H 3.355848 5.095307 4.951012 9.787960 6.059463 45 H 2.579804 3.931294 3.509436 8.030122 4.423807 46 H 2.771741 4.805489 4.202171 8.590126 5.102625 47 H 2.697381 4.500909 4.416697 9.468401 5.611691 48 H 3.440365 5.716392 5.412416 10.249358 6.538377 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407619 1.399709 0.000000 24 C 2.789356 2.426838 1.399188 0.000000 25 C 2.414477 2.789215 2.407525 1.386102 0.000000 26 C 8.005721 9.042209 8.997699 7.904393 6.702317 27 C 8.678459 9.580602 9.336932 8.131115 7.056098 28 C 10.061658 10.963875 10.697371 9.471378 8.420806 29 C 10.818175 11.820085 11.680421 10.509858 9.377772 30 C 10.293897 11.396387 11.419326 10.342855 9.121094 31 C 8.937455 10.064410 10.147581 9.121776 7.867580 32 H 7.961018 8.395064 8.119422 7.370426 6.881749 33 H 9.047456 10.006196 10.069088 9.184768 8.137070 34 H 5.090991 5.977784 5.817836 4.708877 3.526342 35 H 6.793361 8.061421 8.385568 7.534561 6.162349 36 H 2.942681 4.262022 5.272390 5.281549 4.281313 37 H 1.084380 2.133388 3.385672 3.873503 3.402047 38 H 2.146782 1.083855 2.157676 3.408641 3.873045 39 H 3.873330 3.408746 2.157136 1.083981 2.147606 40 H 3.395774 3.872774 3.390720 2.142406 1.083576 41 H 8.238419 9.025626 8.650032 7.391484 6.418320 42 H 11.896157 12.886909 12.719217 11.528995 10.418851 43 H 11.021706 12.176373 12.282641 11.252477 9.997965 44 H 6.996728 8.149158 8.469549 7.717759 6.493564 45 H 5.342027 6.429450 6.724950 6.024707 4.852046 46 H 6.461358 7.448487 7.318802 6.159148 4.927690 47 H 6.817010 7.974593 8.117441 7.144975 5.828601 48 H 7.844010 8.946111 8.937841 7.824435 6.542400 26 27 28 29 30 26 C 0.000000 27 C 1.393757 0.000000 28 C 2.405784 1.385296 0.000000 29 C 2.825281 2.428938 1.384943 0.000000 30 C 2.443055 2.785960 2.380675 1.390389 0.000000 31 C 1.394885 2.378941 2.720445 2.394095 1.384333 32 H 5.558335 5.490922 6.267603 7.034694 7.088492 33 H 3.051011 3.546409 3.921182 3.901418 3.445922 34 H 3.196725 3.609203 4.993523 5.877025 5.634897 35 H 2.758649 4.040366 4.998936 5.056115 4.099858 36 H 7.296832 8.315939 9.604829 10.031409 9.209850 37 H 8.304514 9.117985 10.486843 11.129010 10.480399 38 H 10.013536 10.596747 11.980915 12.807013 12.337601 39 H 8.131343 8.173604 9.460762 10.592015 10.566649 40 H 5.897880 6.136878 7.479824 8.485640 8.319953 41 H 2.146073 1.081633 2.145957 3.402903 3.867486 42 H 3.908261 3.404941 2.147758 1.083160 2.162191 43 H 3.410166 3.868852 3.377200 2.162164 1.083383 44 H 2.753166 3.993566 4.929234 4.988580 4.059797 45 H 3.461392 4.469065 5.690024 6.121797 5.431242 46 H 3.332470 3.678513 4.770573 5.475950 5.248040 47 H 4.010113 4.743043 5.666650 5.989767 5.425168 48 H 2.668750 3.206057 3.956667 4.270730 3.875163 31 32 33 34 35 31 C 0.000000 32 H 6.397946 0.000000 33 H 2.983440 4.162830 0.000000 34 H 4.434695 5.027999 4.942197 0.000000 35 H 2.824152 7.125418 4.716689 3.490153 0.000000 36 H 7.846348 8.838142 8.537228 5.234430 5.212437 37 H 9.101755 8.418598 9.218625 5.621416 6.806310 38 H 10.990968 9.141629 10.837720 6.998485 8.928155 39 H 9.422085 7.418354 9.465397 4.995676 8.071989 40 H 7.124477 6.528519 7.565225 2.751944 5.623750 41 H 3.367024 5.153585 4.130169 3.169752 4.522795 42 H 3.386804 7.792833 4.663409 6.930459 6.063384 43 H 2.135643 7.880916 3.960711 6.556460 4.572590 44 H 2.822267 5.161207 2.695180 3.633893 2.561845 45 H 4.114107 4.606104 3.796232 2.540122 3.070364 46 H 4.258785 7.390860 6.181533 2.647298 3.061400 47 H 4.432359 8.587018 6.757987 3.888133 2.512276 48 H 3.076345 7.833068 5.641117 3.742337 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.726876 2.457284 0.000000 39 H 6.291876 4.957443 4.303681 0.000000 40 H 4.747472 4.298176 4.956612 2.472032 0.000000 41 H 8.218872 8.789439 10.064079 7.331500 5.454425 42 H 11.095336 12.212077 13.878352 11.570362 9.507008 43 H 9.720091 11.124539 13.085839 11.528642 9.238310 44 H 5.985375 7.000056 8.945300 8.242516 6.076111 45 H 4.836786 5.447723 7.241397 6.599251 4.561843 46 H 5.816320 6.898845 8.475390 6.380357 4.040346 47 H 5.392853 7.007390 8.908358 7.555936 5.157771 48 H 6.714199 8.125757 9.936583 8.085379 5.699939 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950463 2.518384 0.000000 44 H 4.476412 5.985560 4.539554 0.000000 45 H 4.538427 7.176974 6.087899 1.771880 0.000000 46 H 3.518193 6.435764 6.082417 4.762019 4.411744 47 H 4.911972 6.909161 6.005516 4.906146 4.853205 48 H 3.564161 5.171909 4.573245 4.423790 4.756446 46 47 48 46 H 0.000000 47 H 1.775927 0.000000 48 H 1.774702 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318815 0.0729684 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4587001432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4162436187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000012 0.000034 -0.000073 Rot= 1.000000 -0.000002 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2369 82. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2407 74. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775725 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005924 0.000004528 -0.000003381 2 9 -0.000003724 -0.000004406 0.000007373 3 9 -0.000010702 0.000005317 0.000007848 4 8 -0.000005697 0.000008663 -0.000014429 5 7 0.000002522 0.000004141 -0.000001731 6 7 0.000002571 -0.000009228 -0.000001549 7 7 -0.000019052 -0.000002521 -0.000010616 8 7 -0.000017996 0.000015327 0.000006247 9 7 0.000000420 -0.000000568 0.000004168 10 6 -0.000004057 -0.000003410 0.000004102 11 6 0.000025016 -0.000005619 0.000008824 12 6 0.000006326 0.000007998 0.000002070 13 6 0.000001381 0.000010613 0.000000230 14 6 -0.000001137 -0.000002146 -0.000001233 15 6 0.000001080 0.000004703 0.000004000 16 6 -0.000011275 -0.000002109 -0.000004546 17 6 0.000013796 0.000003647 -0.000000099 18 6 -0.000006229 -0.000015649 0.000000435 19 6 0.000012896 -0.000015769 0.000000618 20 6 0.000002785 0.000005149 -0.000017749 21 6 0.000001539 -0.000007996 -0.000002354 22 6 0.000002789 -0.000000978 -0.000000616 23 6 -0.000006229 0.000002534 -0.000016234 24 6 -0.000004655 0.000000317 0.000014510 25 6 -0.000000623 0.000005819 -0.000000947 26 6 -0.000000476 -0.000005956 0.000005808 27 6 -0.000000097 -0.000001787 -0.000006628 28 6 0.000008266 -0.000002575 -0.000010040 29 6 -0.000000098 -0.000009427 0.000001631 30 6 0.000002897 -0.000000688 0.000009299 31 6 -0.000000100 0.000016015 -0.000005770 32 1 0.000001102 -0.000000940 -0.000001298 33 1 -0.000000538 0.000005105 -0.000004102 34 1 0.000004645 -0.000012188 0.000009410 35 1 -0.000004466 0.000003411 -0.000000909 36 1 -0.000001291 0.000002284 0.000001573 37 1 -0.000002685 0.000003517 0.000004592 38 1 0.000005395 -0.000001076 0.000002383 39 1 0.000000143 -0.000003311 0.000001826 40 1 -0.000003041 -0.000004110 0.000004728 41 1 0.000000217 -0.000000874 0.000000611 42 1 0.000000003 0.000001212 0.000000409 43 1 -0.000000582 0.000001226 0.000003346 44 1 0.000004897 0.000001463 -0.000001215 45 1 0.000001049 -0.000001546 0.000001189 46 1 -0.000000058 -0.000001106 -0.000003284 47 1 -0.000002698 0.000001637 0.000001268 48 1 -0.000000153 0.000001356 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025016 RMS 0.000006632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023261 RMS 0.000004660 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 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 1.22D-08 DEPred=-1.42D-09 R=-8.60D+00 Trust test=-8.60D+00 RLast= 7.99D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00176 0.00227 0.00239 0.00371 Eigenvalues --- 0.00452 0.00577 0.00792 0.00897 0.01132 Eigenvalues --- 0.01308 0.01440 0.01490 0.01643 0.01820 Eigenvalues --- 0.01878 0.01903 0.01976 0.02012 0.02085 Eigenvalues --- 0.02114 0.02172 0.02185 0.02201 0.02251 Eigenvalues --- 0.02313 0.02351 0.02411 0.02547 0.02704 Eigenvalues --- 0.03137 0.03271 0.03546 0.04112 0.04305 Eigenvalues --- 0.04570 0.04766 0.04955 0.05086 0.05241 Eigenvalues --- 0.05322 0.05519 0.05624 0.06523 0.06975 Eigenvalues --- 0.07279 0.07551 0.07929 0.08156 0.09756 Eigenvalues --- 0.10452 0.10953 0.11416 0.12386 0.13119 Eigenvalues --- 0.13851 0.13975 0.14110 0.14525 0.14974 Eigenvalues --- 0.15038 0.15272 0.15733 0.15828 0.15929 Eigenvalues --- 0.16900 0.17850 0.18398 0.18801 0.18941 Eigenvalues --- 0.19461 0.19925 0.20296 0.20830 0.21261 Eigenvalues --- 0.21663 0.22084 0.22258 0.22573 0.22967 Eigenvalues --- 0.23178 0.23575 0.24496 0.24784 0.25808 Eigenvalues --- 0.26507 0.27348 0.27733 0.28258 0.29502 Eigenvalues --- 0.29689 0.30337 0.30770 0.31989 0.32339 Eigenvalues --- 0.33298 0.33724 0.33932 0.34486 0.34531 Eigenvalues --- 0.34972 0.35084 0.35118 0.35362 0.35453 Eigenvalues --- 0.35586 0.35688 0.35722 0.35940 0.36078 Eigenvalues --- 0.36216 0.36742 0.36844 0.37144 0.37738 Eigenvalues --- 0.38991 0.40317 0.41605 0.42070 0.42658 Eigenvalues --- 0.43782 0.43948 0.45183 0.45679 0.46100 Eigenvalues --- 0.46930 0.48048 0.48664 0.49103 0.49684 Eigenvalues --- 0.50326 0.51359 0.51754 0.53914 0.57650 Eigenvalues --- 0.58381 0.61552 1.18423 Eigenvalue 1 is 6.90D-08 Eigenvector: D15 D16 D14 D99 D84 1 0.24041 0.23019 0.20894 0.18408 0.17655 D87 D61 D89 D67 D62 1 0.17029 0.16698 -0.16648 -0.16179 0.15373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-1.01924397D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00329 -0.01538 0.10777 0.41353 0.49080 Iteration 1 RMS(Cart)= 0.00015489 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 3.27527 -0.00001 -0.00003 0.00000 -0.00003 3.27523 R2 3.24647 0.00001 0.00002 0.00000 0.00002 3.24649 R3 2.55971 0.00000 0.00001 0.00000 0.00001 2.55972 R4 2.54171 -0.00001 -0.00003 0.00000 -0.00004 2.54167 R5 2.65427 0.00000 -0.00001 0.00000 -0.00001 2.65426 R6 1.84121 0.00001 0.00002 0.00000 0.00002 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 -0.00001 2.54000 R9 2.73587 -0.00001 -0.00002 0.00000 -0.00002 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56895 0.00000 0.00002 0.00000 0.00002 2.56897 R12 2.49751 -0.00002 -0.00004 0.00000 -0.00004 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60718 0.00000 -0.00001 0.00000 -0.00001 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04178 0.00001 0.00002 0.00000 0.00002 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06047 0.00000 -0.00001 0.00000 -0.00001 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95517 0.00001 0.00003 0.00000 0.00003 2.95519 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 -0.00001 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78670 0.00001 0.00001 0.00000 0.00002 2.78672 R32 2.71248 0.00002 0.00005 0.00000 0.00005 2.71253 R33 2.64609 0.00001 0.00003 0.00000 0.00004 2.64613 R34 2.64542 0.00000 -0.00001 0.00000 -0.00001 2.64541 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04918 0.00001 0.00002 0.00000 0.00002 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00001 2.64507 R38 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64408 -0.00001 -0.00004 0.00000 -0.00004 2.64404 R40 2.61935 0.00001 0.00002 0.00000 0.00002 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 -0.00001 -0.00001 0.00000 -0.00001 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63595 0.00000 0.00001 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 -0.00001 0.00000 -0.00001 2.61715 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61601 -0.00001 -0.00003 0.00000 -0.00003 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86036 0.00002 0.00006 0.00000 0.00005 1.86041 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78845 -0.00001 -0.00001 0.00000 -0.00001 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95757 0.00001 0.00004 0.00000 0.00004 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12278 0.00000 0.00001 0.00000 0.00001 2.12279 A11 2.15152 0.00000 -0.00001 0.00000 -0.00001 2.15151 A12 1.92892 0.00000 0.00001 0.00000 0.00001 1.92893 A13 2.14436 0.00000 0.00002 0.00000 0.00002 2.14438 A14 2.20988 0.00000 -0.00003 0.00000 -0.00003 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90046 0.00000 -0.00002 0.00001 -0.00001 1.90045 A17 1.86044 0.00000 0.00002 0.00000 0.00002 1.86046 A18 1.93143 0.00000 -0.00001 -0.00001 -0.00002 1.93141 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89700 0.00000 0.00002 0.00000 0.00002 1.89702 A21 1.91344 0.00000 0.00001 0.00000 0.00001 1.91345 A22 1.92947 0.00000 -0.00001 0.00000 -0.00001 1.92946 A23 1.86974 0.00000 -0.00002 0.00000 -0.00002 1.86972 A24 1.91487 0.00001 0.00007 0.00000 0.00007 1.91494 A25 1.90814 0.00000 -0.00001 0.00000 -0.00001 1.90813 A26 1.92761 -0.00001 -0.00004 0.00000 -0.00004 1.92757 A27 1.94425 -0.00001 -0.00005 0.00000 -0.00005 1.94420 A28 1.92660 0.00001 0.00000 0.00000 0.00000 1.92660 A29 1.88486 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91481 0.00000 0.00001 0.00000 0.00001 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88996 0.00000 0.00001 0.00000 0.00001 1.88997 A33 1.92291 0.00000 0.00003 0.00000 0.00003 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 -0.00001 1.92879 A36 1.89862 0.00000 0.00000 0.00000 0.00001 1.89862 A37 1.89677 0.00000 -0.00003 0.00000 -0.00003 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98482 -0.00001 -0.00002 0.00000 -0.00002 1.98480 A40 2.14649 0.00001 0.00006 0.00000 0.00006 2.14655 A41 2.15178 0.00000 -0.00004 0.00000 -0.00004 2.15174 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10969 0.00000 -0.00003 0.00000 -0.00003 2.10966 A44 2.24734 0.00000 0.00002 0.00000 0.00002 2.24736 A45 1.99298 -0.00001 -0.00003 0.00000 -0.00003 1.99295 A46 2.08174 0.00001 0.00002 0.00000 0.00002 2.08176 A47 2.20842 0.00000 0.00001 0.00000 0.00002 2.20843 A48 2.11335 0.00000 -0.00001 0.00000 -0.00001 2.11334 A49 2.09037 0.00001 0.00006 0.00000 0.00006 2.09043 A50 2.07946 -0.00001 -0.00005 0.00000 -0.00005 2.07942 A51 2.10626 0.00000 0.00002 0.00000 0.00002 2.10629 A52 2.10032 0.00000 0.00001 0.00000 0.00001 2.10033 A53 2.07646 0.00000 -0.00003 0.00000 -0.00003 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09912 0.00000 0.00003 0.00000 0.00002 2.09914 A56 2.09613 -0.00001 -0.00003 0.00000 -0.00003 2.09610 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09274 0.00000 0.00003 0.00000 0.00003 2.09278 A59 2.09858 0.00000 -0.00002 0.00000 -0.00002 2.09855 A60 2.08778 0.00001 0.00003 0.00000 0.00003 2.08781 A61 2.09584 -0.00001 -0.00003 0.00000 -0.00003 2.09581 A62 2.09955 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10634 0.00000 0.00001 0.00000 0.00001 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09153 0.00000 -0.00002 0.00000 -0.00002 2.09152 A66 2.09927 0.00001 0.00002 0.00000 0.00002 2.09929 A67 2.13977 -0.00001 -0.00004 0.00000 -0.00004 2.13973 A68 2.04373 0.00001 0.00001 0.00000 0.00002 2.04375 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 -0.00001 0.00000 -0.00001 2.08888 A71 2.10126 0.00000 0.00001 0.00000 0.00001 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00001 2.06883 A73 2.07604 0.00000 0.00001 0.00000 0.00001 2.07605 A74 2.13832 0.00000 -0.00002 0.00000 -0.00002 2.13830 A75 2.06194 0.00000 0.00001 0.00000 0.00002 2.06195 A76 2.10267 0.00000 -0.00001 0.00000 -0.00001 2.10266 A77 2.11858 0.00000 -0.00001 0.00000 0.00000 2.11857 A78 2.08165 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11822 0.00000 0.00001 0.00000 0.00001 2.11823 A80 2.08331 0.00000 -0.00001 0.00000 -0.00001 2.08330 A81 2.08375 -0.00001 -0.00002 0.00000 -0.00002 2.08373 A82 2.05169 0.00001 0.00004 0.00000 0.00004 2.05173 A83 2.14770 0.00000 -0.00002 0.00000 -0.00002 2.14768 A84 3.14170 -0.00001 -0.00013 -0.00001 -0.00014 3.14156 A85 3.14189 -0.00001 -0.00008 0.00001 -0.00007 3.14182 D1 0.00031 0.00000 -0.00003 0.00000 -0.00004 0.00028 D2 3.12753 0.00000 0.00005 0.00001 0.00006 3.12759 D3 0.00807 0.00000 -0.00002 0.00000 -0.00002 0.00806 D4 -3.11315 0.00000 -0.00001 0.00000 -0.00001 -3.11316 D5 1.26598 0.00001 0.00012 0.00000 0.00013 1.26610 D6 -0.84725 0.00000 0.00004 0.00000 0.00004 -0.84721 D7 -2.94844 0.00000 0.00011 0.00000 0.00011 -2.94833 D8 0.00499 0.00000 0.00004 0.00001 0.00005 0.00503 D9 3.08667 0.00000 0.00010 -0.00001 0.00009 3.08677 D10 -0.00597 0.00000 -0.00003 -0.00001 -0.00004 -0.00601 D11 -3.13997 0.00000 0.00002 -0.00001 0.00002 -3.13995 D12 -3.08133 0.00000 -0.00010 0.00001 -0.00009 -3.08142 D13 0.06786 0.00000 -0.00004 0.00001 -0.00003 0.06783 D14 -1.58156 0.00000 -0.00006 0.00002 -0.00004 -1.58160 D15 2.56001 0.00000 -0.00003 0.00003 0.00000 2.56000 D16 0.51641 0.00000 -0.00006 0.00003 -0.00003 0.51638 D17 1.48717 0.00000 0.00002 0.00000 0.00001 1.48718 D18 -0.65445 0.00000 0.00004 0.00001 0.00005 -0.65440 D19 -2.69805 0.00000 0.00001 0.00001 0.00002 -2.69803 D20 -0.00258 0.00000 -0.00004 -0.00001 -0.00004 -0.00262 D21 3.13202 0.00000 -0.00003 0.00001 -0.00003 3.13200 D22 -0.00083 0.00000 0.00002 0.00000 0.00002 -0.00081 D23 -3.13530 0.00000 0.00001 -0.00001 0.00001 -3.13530 D24 0.00404 0.00000 0.00001 0.00000 0.00001 0.00405 D25 3.13768 0.00000 -0.00005 0.00000 -0.00005 3.13763 D26 -0.00863 0.00000 0.00008 0.00000 0.00008 -0.00855 D27 -3.13580 0.00000 -0.00001 -0.00001 -0.00001 -3.13581 D28 0.01526 0.00000 -0.00009 0.00000 -0.00009 0.01517 D29 -3.13634 0.00000 0.00009 0.00000 0.00008 -3.13626 D30 0.95379 0.00000 -0.00002 0.00001 -0.00002 0.95377 D31 3.07581 0.00000 0.00001 0.00001 0.00002 3.07583 D32 -1.09104 0.00000 0.00000 0.00001 0.00001 -1.09104 D33 3.07773 0.00000 -0.00006 0.00001 -0.00005 3.07768 D34 -1.08343 0.00000 -0.00003 0.00001 -0.00002 -1.08345 D35 1.03290 0.00000 -0.00004 0.00001 -0.00003 1.03287 D36 -1.11035 0.00000 -0.00004 0.00000 -0.00003 -1.11038 D37 1.01167 0.00000 0.00000 0.00001 0.00000 1.01167 D38 3.12800 0.00000 -0.00001 0.00000 -0.00001 3.12800 D39 -1.04289 0.00000 0.00014 0.00000 0.00014 -1.04274 D40 1.08893 0.00001 0.00013 0.00000 0.00013 1.08906 D41 -3.13114 0.00001 0.00016 0.00000 0.00016 -3.13099 D42 3.12792 0.00000 0.00010 0.00000 0.00010 3.12802 D43 -1.02345 0.00000 0.00008 0.00000 0.00008 -1.02337 D44 1.03967 0.00000 0.00011 0.00000 0.00011 1.03977 D45 1.02335 0.00000 0.00009 0.00000 0.00009 1.02344 D46 -3.12802 0.00000 0.00007 0.00000 0.00007 -3.12795 D47 -1.06491 0.00000 0.00010 0.00000 0.00010 -1.06481 D48 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-0.00008 0.00001 -0.00007 1.36142 D67 0.30979 0.00000 -0.00016 -0.00001 -0.00017 0.30962 D68 -2.84755 0.00000 -0.00007 0.00000 -0.00007 -2.84761 D69 -0.01472 0.00000 0.00007 0.00000 0.00007 -0.01466 D70 3.13774 0.00000 -0.00013 0.00000 -0.00013 3.13761 D71 3.10445 0.00000 0.00006 0.00000 0.00006 3.10451 D72 -0.02628 0.00000 -0.00013 0.00000 -0.00013 -0.02641 D73 2.83189 0.00000 0.00000 -0.00003 -0.00002 2.83186 D74 -0.30747 0.00000 0.00001 -0.00002 -0.00001 -0.30747 D75 -0.32107 0.00000 0.00021 -0.00002 0.00018 -0.32089 D76 2.82276 0.00000 0.00021 -0.00002 0.00020 2.82296 D77 3.13265 0.00000 0.00003 0.00000 0.00003 3.13268 D78 -0.02735 0.00000 -0.00004 0.00000 -0.00004 -0.02739 D79 -0.01117 0.00000 0.00002 -0.00001 0.00001 -0.01116 D80 3.11202 0.00000 -0.00005 -0.00001 -0.00006 3.11196 D81 -3.13633 0.00000 0.00001 -0.00001 0.00000 -3.13633 D82 -0.00123 0.00000 -0.00007 0.00001 -0.00007 -0.00130 D83 0.00746 0.00000 0.00001 0.00000 0.00001 0.00747 D84 -3.14063 0.00000 -0.00007 0.00001 -0.00005 -3.14068 D85 0.00733 0.00000 -0.00006 0.00001 -0.00004 0.00729 D86 3.13929 0.00000 -0.00007 0.00000 -0.00007 3.13923 D87 -3.11611 0.00000 0.00002 0.00001 0.00003 -3.11608 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13786 0.00000 0.00003 -0.00001 0.00002 3.13788 D90 0.00029 0.00000 0.00005 0.00000 0.00005 0.00034 D91 0.00588 0.00000 0.00005 0.00000 0.00004 0.00593 D92 -3.13169 0.00000 0.00006 0.00001 0.00007 -3.13162 D93 -3.14151 0.00000 0.00001 0.00000 0.00001 -3.14151 D94 0.00328 0.00000 0.00002 0.00000 0.00002 0.00329 D95 -0.00394 0.00000 -0.00001 -0.00001 -0.00002 -0.00396 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D97 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 D98 -3.13507 0.00000 0.00006 0.00000 0.00006 -3.13501 D99 3.13840 0.00000 -0.00003 0.00001 -0.00002 3.13838 D100 0.00332 0.00000 0.00005 0.00000 0.00005 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02735 0.00000 -0.00004 0.00000 -0.00004 0.02731 D103 0.00181 0.00000 -0.00002 0.00000 -0.00002 0.00179 D104 3.13889 0.00000 -0.00006 -0.00001 -0.00006 3.13883 D105 -0.02196 0.00000 -0.00007 0.00001 -0.00006 -0.02202 D106 3.10879 0.00000 0.00003 0.00000 0.00004 3.10883 D107 -3.13275 0.00000 -0.00005 0.00001 -0.00004 -3.13279 D108 -0.00199 0.00000 0.00005 0.00001 0.00006 -0.00193 D109 3.13919 0.00000 -0.00008 0.00000 -0.00008 3.13911 D110 -0.00043 0.00000 -0.00005 0.00000 -0.00005 -0.00048 D111 0.00214 0.00000 -0.00004 0.00000 -0.00004 0.00211 D112 -3.13747 0.00000 -0.00001 0.00000 -0.00001 -3.13748 D113 -3.14051 0.00000 0.00011 0.00001 0.00011 -3.14039 D114 0.00066 0.00000 0.00003 0.00000 0.00004 0.00070 D115 -0.00089 0.00000 0.00008 0.00000 0.00008 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00075 0.00000 -0.00005 0.00000 -0.00005 0.00070 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14041 0.00000 0.00003 0.00000 0.00003 -3.14038 D120 0.00002 0.00000 0.00006 0.00000 0.00006 0.00007 D121 3.13165 0.00000 0.00009 -0.00001 0.00007 3.13173 D122 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D123 -0.00880 0.00000 0.00006 -0.00001 0.00005 -0.00875 D124 -3.13974 0.00000 -0.00005 0.00000 -0.00005 -3.13979 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000724 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-1.394039D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928310 6.677974 2 9 0 -2.006134 10.812800 2.835737 3 9 0 2.412827 9.468103 0.000678 4 8 0 1.072941 8.393323 4.472266 5 7 0 1.117103 11.170509 5.083949 6 7 0 2.152904 10.907376 5.912680 7 7 0 2.697888 12.553070 4.460858 8 7 0 -0.511534 7.358168 6.486432 9 7 0 3.790087 4.280723 11.977655 10 6 0 3.071636 11.761002 5.500576 11 6 0 1.462134 12.146968 4.227142 12 6 0 -0.104730 10.396370 5.145726 13 6 0 -0.064388 9.169134 4.193998 14 6 0 -1.365320 8.319904 4.372663 15 6 0 -1.374341 7.104766 3.433955 16 6 0 -1.499583 7.859682 5.800837 17 6 0 -2.209197 7.235898 8.041014 18 6 0 -0.890986 7.007014 7.765554 19 6 0 2.997960 4.743172 11.267730 20 6 0 0.109634 6.428522 8.681387 21 6 0 -0.108214 6.398009 10.064273 22 6 0 0.833041 5.842920 10.916213 23 6 0 2.017520 5.315250 10.389174 24 6 0 2.251065 5.347914 9.010024 25 6 0 1.300326 5.901824 8.167060 26 6 0 0.062931 9.652253 2.751874 27 6 0 1.188425 9.324853 1.997797 28 6 0 1.313939 9.798813 0.702167 29 6 0 0.353933 10.599542 0.106116 30 6 0 -0.774579 10.932296 0.847018 31 6 0 -0.898502 10.457770 2.141547 32 1 0 4.043310 11.818545 5.970445 33 1 0 0.791357 12.526662 3.469967 34 1 0 0.903428 7.945385 5.320766 35 1 0 -2.219734 8.957736 4.136406 36 1 0 -2.757684 7.022386 8.946280 37 1 0 -1.011224 6.825259 10.486092 38 1 0 0.658574 5.824785 11.985784 39 1 0 3.169563 4.939170 8.604677 40 1 0 1.474931 5.923380 7.097869 41 1 0 1.961458 8.704534 2.430877 42 1 0 0.486544 10.952849 -0.909180 43 1 0 -1.557672 11.555706 0.432481 44 1 0 -0.946357 11.045129 4.901501 45 1 0 -0.209546 10.061787 6.178119 46 1 0 -0.495490 6.482368 3.615051 47 1 0 -2.271233 6.503849 3.600351 48 1 0 -1.365534 7.427219 2.390396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904760 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648871 4.244149 4.790150 0.000000 5 N 5.472152 3.864844 5.515136 2.844094 0.000000 6 N 5.994934 5.174372 6.090224 3.092180 1.352376 7 N 7.660839 5.272322 5.430607 4.465880 2.190570 8 N 2.553166 5.243652 7.420829 2.763869 4.376455 9 N 9.348779 12.642740 13.124547 8.979267 10.106295 10 C 7.270057 5.812418 5.995022 4.048885 2.083857 11 C 6.606852 3.967984 5.093440 3.781720 1.344112 12 C 4.096378 3.020728 5.802696 2.419226 1.447751 13 C 4.035547 2.883901 4.879540 1.404576 2.488661 14 C 2.848972 2.997885 5.891266 2.441399 3.846336 15 C 3.717720 3.808746 5.631642 2.954261 5.045794 16 C 1.733179 4.215366 7.178845 2.944105 4.280485 17 C 1.717968 6.319048 9.539017 4.984779 5.940511 18 C 2.539572 6.326979 8.790076 4.077329 5.343980 19 C 8.191502 11.531689 12.231672 7.950323 9.115231 20 C 3.986026 7.607233 9.481479 4.743954 6.036803 21 C 4.704246 8.680104 10.819291 6.053672 7.005839 22 C 6.078563 9.902258 11.609762 6.934448 7.904379 23 C 6.760535 10.171886 11.194789 6.736213 7.952372 24 C 6.292495 9.279577 9.908100 5.590505 7.113547 25 C 4.975474 7.967018 8.980300 4.462149 6.107224 26 C 5.265359 2.373802 3.622844 2.358977 2.975727 27 C 6.429417 3.622339 2.346948 2.646522 3.596646 28 C 7.599832 4.074699 1.344995 4.030773 4.595683 29 C 7.843833 3.614723 2.351662 4.944455 5.068259 30 C 6.924211 2.342224 3.608283 4.796054 4.646158 31 C 5.600323 1.354546 4.065422 3.685211 3.637085 32 H 8.071060 6.887212 6.619756 4.774912 3.125463 33 H 6.764343 3.341486 4.901011 4.262439 2.133120 34 H 4.125924 4.781526 5.735878 0.974339 3.240859 35 H 2.849033 2.275660 6.230998 3.357540 4.114448 36 H 2.453816 7.229855 10.617886 6.047310 6.865748 37 H 4.432303 8.684369 11.342516 6.555050 7.252181 38 H 6.777206 10.756594 12.648871 7.951229 8.741987 39 H 7.114943 9.724610 9.752573 5.779604 7.445650 40 H 4.914985 7.361387 7.988419 3.627122 5.631721 41 H 6.571566 4.511152 2.587013 2.248018 3.719242 42 H 8.878001 4.500829 2.596706 5.987904 6.030139 43 H 7.363689 2.555126 4.506596 5.765471 5.379493 44 H 4.130198 2.333342 6.147291 3.360637 2.075301 45 H 3.542363 3.868238 6.737216 2.708963 2.046087 46 H 4.208210 4.652099 5.516939 2.616590 5.170763 47 H 3.467215 4.384287 6.609452 3.938762 5.954796 48 H 4.613302 3.474314 4.914466 3.348686 5.237455 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474963 6.433533 0.000000 9 N 9.131091 11.230622 7.624182 0.000000 10 C 1.320067 1.359439 5.761594 9.920852 0.000000 11 C 2.203359 1.321601 5.650873 11.285727 2.088325 12 C 2.438495 3.602092 3.345692 9.962229 3.475261 13 C 3.300263 4.376346 2.955468 9.966888 4.273122 14 C 4.630828 5.868317 2.474248 10.036389 5.727122 15 C 5.748511 6.879070 3.182179 10.375035 6.761522 16 C 4.758320 6.437561 1.302996 8.884968 6.017184 17 C 6.085842 8.072752 2.305154 7.760259 7.403890 18 C 5.283108 7.386459 1.379655 6.861990 6.590365 19 C 8.209024 10.364268 6.481941 1.159879 9.083800 20 C 5.648081 7.875405 2.463315 5.387408 6.879415 21 C 6.533204 8.783919 3.726328 4.831220 7.726608 22 C 7.240586 9.496072 4.871019 3.508738 8.328513 23 C 7.164440 9.380505 5.079471 2.595287 8.158264 24 C 6.364809 8.532810 4.247540 3.509177 7.356444 25 C 5.555597 7.741330 2.868499 4.831926 6.676649 26 C 3.991744 4.275321 4.420379 11.307522 4.588518 27 C 4.331386 4.332036 5.187056 11.480830 4.663772 28 C 5.392793 4.860967 6.538105 12.795205 5.473976 29 C 6.086645 5.317347 7.208603 13.880492 6.151024 30 C 5.850787 5.267331 6.681809 13.746661 6.093909 31 C 4.871824 4.764820 5.351196 12.525486 5.361296 32 H 2.099334 2.151404 6.395921 9.642067 1.080851 33 H 3.231524 2.148819 6.124534 12.221647 3.147901 34 H 3.268783 5.018993 1.925024 8.128759 4.392311 35 H 5.106487 6.100385 3.316502 10.930581 6.141487 36 H 6.957711 8.970549 3.347954 7.718760 8.264885 37 H 6.898658 9.103229 4.065829 5.634892 8.117061 38 H 8.059053 10.298210 5.827803 3.491499 9.116987 39 H 6.625701 8.681313 4.887636 3.492218 7.495494 40 H 5.167643 7.238940 2.525573 5.645403 6.259285 41 H 4.124575 4.412980 4.937197 10.679652 4.471862 42 H 7.022578 6.023957 8.283295 14.882916 6.958505 43 H 6.649909 5.944102 7.440702 14.656567 6.867185 44 H 3.262955 3.968447 4.036677 10.874882 4.125001 45 H 2.523222 4.196266 2.737848 9.113308 3.756668 46 H 5.645687 6.911330 3.002018 9.651246 6.644063 47 H 6.656643 7.875641 3.486526 10.576442 7.732707 48 H 6.074322 6.860945 4.184685 11.331214 6.938543 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346471 1.553551 0.000000 14 C 4.760472 2.549201 1.563821 0.000000 15 C 5.839396 3.921318 2.560324 1.535518 0.000000 16 C 5.443262 2.968092 2.521186 1.506489 2.487512 17 C 7.221004 4.774941 4.810108 3.917141 4.683927 18 C 6.669083 4.355392 4.256059 3.668839 4.359580 19 C 10.331739 8.891809 8.888464 8.909162 9.276970 20 C 7.373614 5.318897 5.260978 4.931320 5.495000 21 C 8.341979 6.338691 6.491624 6.137460 6.787024 22 C 9.213059 7.410253 7.553625 7.333914 7.902467 23 C 9.216912 7.603649 7.587290 7.527945 7.942428 24 C 8.350180 6.780080 6.569411 6.589088 6.879146 25 C 7.385862 5.594961 5.321934 5.229745 5.568052 26 C 3.218352 2.512438 1.526216 2.538112 3.003444 27 C 3.606831 3.567892 2.533197 3.629260 3.682269 28 C 4.238070 4.702649 3.806464 4.778928 4.684806 29 C 4.539327 5.064515 4.351073 5.133810 5.125905 30 C 4.231259 4.383469 3.849076 4.427612 4.658535 31 C 3.574312 3.107883 2.562983 3.125103 3.624828 32 H 3.132002 4.461948 5.200801 6.636768 7.616065 33 H 1.080474 2.854695 3.539706 4.812789 5.838536 34 H 4.377381 2.656003 1.924536 2.487244 3.074887 35 H 4.871918 2.749843 2.166454 1.092095 2.154444 36 H 8.144843 5.732901 5.869119 4.953807 5.683850 37 H 8.579776 6.487995 6.780907 6.303441 7.067009 38 H 10.040530 8.262471 8.509951 8.263254 8.882842 39 H 8.604097 7.243367 6.914125 7.064310 7.216179 40 H 6.853780 5.129702 4.619188 4.608373 4.789394 41 H 3.914875 3.808129 2.725529 3.871167 3.833142 42 H 5.362788 6.109105 5.433930 6.185441 6.093723 43 H 4.885517 5.066535 4.698365 5.102201 5.371529 44 H 2.733064 1.090353 2.190384 2.807499 4.226503 45 H 3.308898 1.090307 2.180513 2.762181 4.198948 46 H 6.024504 4.220791 2.782039 2.169590 1.092042 47 H 6.795270 4.715256 3.510887 2.171451 1.092339 48 H 5.800464 4.242326 2.824930 2.173998 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734821 6.613612 5.702115 0.000000 20 C 3.596578 2.537501 1.474667 4.227529 0.000000 21 C 4.716915 3.034759 2.503543 3.719558 1.400273 22 C 5.972901 4.411618 3.775452 2.453545 2.420888 23 C 6.316406 5.202680 4.266714 1.435408 2.792121 24 C 5.538522 4.939373 3.764811 2.453732 2.421042 25 C 4.155925 3.756646 2.486866 3.720025 1.399889 26 C 3.866643 6.243103 5.748411 10.258326 6.749351 27 C 4.882133 7.240721 6.554643 10.497517 7.363619 28 C 6.137798 8.534617 7.908683 11.833281 8.745122 29 C 6.585757 8.991459 8.551203 12.879036 9.538991 30 C 5.874258 8.214321 7.955346 12.693642 9.079821 31 C 4.527887 6.848510 6.598275 11.451037 7.747302 32 H 6.813592 8.023825 7.121835 8.900274 7.202455 33 H 5.697549 7.608547 7.193669 11.236410 8.050525 34 H 2.451994 4.194228 3.174500 7.071605 3.771571 35 H 2.120063 4.267412 4.329158 9.789927 5.699099 36 H 3.489656 1.079784 2.208826 6.611458 2.940129 37 H 4.822878 2.753575 2.729253 4.584713 2.161177 38 H 6.859448 5.077062 4.648564 2.675484 3.403656 39 H 6.179955 5.875690 4.633375 2.675764 3.404000 40 H 3.778796 4.023062 2.686565 4.593500 2.150984 41 H 4.904000 7.143171 6.283056 9.739440 6.904952 42 H 7.650929 10.059261 9.629030 13.897641 10.610870 43 H 6.517914 8.773540 8.655000 13.585544 9.854561 44 H 3.355881 5.095248 4.950984 9.787807 6.059349 45 H 2.579884 3.931238 3.509409 8.029937 4.423668 46 H 2.771797 4.805595 4.202183 8.590255 5.102630 47 H 2.697381 4.501026 4.416693 9.468531 5.611695 48 H 3.440363 5.716454 5.412401 10.249450 6.538354 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407628 1.399713 0.000000 24 C 2.789326 2.426805 1.399166 0.000000 25 C 2.414457 2.789206 2.407535 1.386113 0.000000 26 C 8.005658 9.042152 8.997686 7.904410 6.702321 27 C 8.678462 9.580621 9.336997 8.131209 7.056164 28 C 10.061660 10.963900 10.697452 9.471494 8.420887 29 C 10.818102 11.820034 11.680434 10.509914 9.377795 30 C 10.293765 11.396266 11.419272 10.342849 9.121069 31 C 8.937326 10.064286 10.147514 9.121753 7.867547 32 H 7.960954 8.394912 8.119227 7.370227 6.881618 33 H 9.047347 10.006035 10.068931 9.184629 8.136966 34 H 5.091036 5.977821 5.817866 4.708886 3.526338 35 H 6.793403 8.061470 8.385651 7.534654 6.162434 36 H 2.942693 4.262051 5.272459 5.281618 4.281388 37 H 1.084389 2.133379 3.385676 3.873481 3.402044 38 H 2.146801 1.083858 2.157666 3.408604 3.873039 39 H 3.873300 3.408709 2.157098 1.083981 2.147617 40 H 3.395758 3.872757 3.390710 2.142401 1.083569 41 H 8.238467 9.025691 8.650138 7.391613 6.418417 42 H 11.896091 12.886868 12.719246 11.529070 10.418888 43 H 11.021532 12.176209 12.282550 11.252440 9.997912 44 H 6.996601 8.148988 8.469394 7.717625 6.493462 45 H 5.341884 6.429258 6.724762 6.024524 4.851896 46 H 6.461390 7.448547 7.318888 6.159244 4.927755 47 H 6.817048 7.974659 8.117530 7.145063 5.828662 48 H 7.844011 8.946133 8.937892 7.824498 6.542437 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825256 2.428923 1.384938 0.000000 30 C 2.443033 2.785957 2.380687 1.390395 0.000000 31 C 1.394887 2.378956 2.720466 2.394091 1.384318 32 H 5.558367 5.490974 6.267658 7.034758 7.088512 33 H 3.050982 3.546340 3.921092 3.901362 3.445870 34 H 3.196723 3.609193 4.993513 5.876995 5.634871 35 H 2.758594 4.040294 4.998825 5.055939 4.099687 36 H 7.296762 8.315921 9.604794 10.031286 9.209677 37 H 8.304447 9.117981 10.486830 11.128916 10.480244 38 H 10.013461 10.596749 11.980919 12.806936 12.337452 39 H 8.131397 8.173737 9.460927 10.592125 10.566697 40 H 5.897958 6.137006 7.479967 8.485738 8.320017 41 H 2.146070 1.081635 2.145965 3.402897 3.867484 42 H 3.908237 3.404927 2.147748 1.083161 2.162195 43 H 3.410143 3.868847 3.377211 2.162174 1.083382 44 H 2.753119 3.993512 4.929163 4.988488 4.059688 45 H 3.461375 4.469059 5.690010 6.121757 5.431178 46 H 3.332428 3.678424 4.770507 5.475880 5.248025 47 H 4.010072 4.742939 5.666544 5.989647 5.425123 48 H 2.668699 3.205910 3.956533 4.270613 3.875153 31 32 33 34 35 31 C 0.000000 32 H 6.397944 0.000000 33 H 2.983394 4.162814 0.000000 34 H 4.434689 5.028152 4.942279 0.000000 35 H 2.824043 7.125563 4.716783 3.490230 0.000000 36 H 7.846198 8.838114 8.537140 5.234502 5.212472 37 H 9.101609 8.418569 9.218531 5.621491 6.806356 38 H 10.990816 9.141439 10.837524 6.998525 8.928201 39 H 9.422110 7.418114 9.465260 4.995675 8.072103 40 H 7.124536 6.528448 7.565203 2.751948 5.623890 41 H 3.367035 5.153612 4.130074 3.169732 4.522755 42 H 3.386797 7.792898 4.663338 6.930431 6.063197 43 H 2.135621 7.880935 3.960683 6.556429 4.572399 44 H 2.822167 5.161162 2.695159 3.633992 2.562044 45 H 4.114047 4.606095 3.796249 2.540260 3.070566 46 H 4.258809 7.390763 6.181466 2.647046 3.061418 47 H 4.432379 8.587013 6.758013 3.887972 2.512284 48 H 3.076407 7.833013 5.641097 3.742159 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336665 0.000000 38 H 4.726907 2.457285 0.000000 39 H 6.291958 4.957422 4.303634 0.000000 40 H 4.747575 4.298187 4.956599 2.472026 0.000000 41 H 8.218905 8.789483 10.064130 7.331664 5.454571 42 H 11.095209 12.211984 13.878283 11.570497 9.507119 43 H 9.719866 11.124335 13.085642 11.528664 9.238354 44 H 5.985283 6.999941 8.945103 8.242393 6.076100 45 H 4.836701 5.447608 7.241187 6.599073 4.561778 46 H 5.816455 6.898896 8.475462 6.380473 4.040427 47 H 5.393003 7.007451 8.908445 7.556041 5.157841 48 H 6.714282 8.125773 9.936613 8.085467 5.700007 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950460 2.518395 0.000000 44 H 4.476356 5.985460 4.539442 0.000000 45 H 4.538417 7.176932 6.087824 1.771893 0.000000 46 H 3.518080 6.435702 6.082413 4.762040 4.411726 47 H 4.911859 6.909038 6.005483 4.906273 4.853284 48 H 3.563994 5.171796 4.573265 4.423870 4.756480 46 47 48 46 H 0.000000 47 H 1.775934 0.000000 48 H 1.774683 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318842 0.0729695 0.0655495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4658432258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4233865409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000065 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3661 3571. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3661 3571. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 6 cycles NFock= 6 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 -0.000000516 0.000001750 0.000001218 2 9 -0.000000972 0.000001807 0.000001297 3 9 -0.000001173 -0.000000786 -0.000001016 4 8 -0.000000985 -0.000000389 -0.000001062 5 7 0.000001601 -0.000000969 -0.000000885 6 7 0.000001472 -0.000000848 0.000000543 7 7 0.000001990 -0.000002087 0.000000524 8 7 -0.000001338 0.000000329 0.000000126 9 7 0.000001515 -0.000003749 -0.000000992 10 6 0.000002308 -0.000001749 -0.000002393 11 6 0.000002956 0.000000485 0.000000036 12 6 0.000000192 -0.000000758 0.000000483 13 6 -0.000000065 0.000001632 0.000000603 14 6 -0.000000400 0.000000746 0.000000646 15 6 -0.000001603 0.000001929 0.000000170 16 6 0.000001160 0.000001818 0.000001436 17 6 0.000000095 0.000001230 0.000001184 18 6 0.000001275 0.000000222 0.000000287 19 6 -0.000002648 -0.000001704 -0.000002752 20 6 -0.000000184 -0.000000166 0.000001715 21 6 -0.000000322 -0.000000323 -0.000002950 22 6 0.000002897 -0.000001502 -0.000000257 23 6 -0.000001411 -0.000000702 -0.000000276 24 6 0.000000328 -0.000002482 -0.000001200 25 6 -0.000002035 0.000000644 -0.000000684 26 6 0.000000083 -0.000000294 0.000001541 27 6 -0.000000290 -0.000000026 -0.000001532 28 6 -0.000003000 0.000000834 0.000000791 29 6 -0.000000750 0.000000237 0.000000789 30 6 0.000000494 0.000001399 -0.000000769 31 6 0.000000546 0.000001394 0.000000892 32 1 0.000001573 -0.000002307 -0.000001011 33 1 0.000001333 -0.000000110 0.000000353 34 1 -0.000000156 -0.000000940 0.000000560 35 1 -0.000000109 0.000002320 0.000000920 36 1 0.000000537 0.000001471 0.000001092 37 1 0.000001180 -0.000000270 0.000000093 38 1 0.000001232 -0.000001365 -0.000000554 39 1 -0.000001009 -0.000002498 -0.000001617 40 1 -0.000000940 -0.000001316 -0.000000878 41 1 -0.000000963 -0.000000897 -0.000000618 42 1 -0.000001229 0.000000786 0.000000510 43 1 -0.000000066 0.000002128 0.000000963 44 1 0.000002143 0.000001613 0.000001246 45 1 0.000001002 -0.000000356 0.000000160 46 1 -0.000001901 0.000000619 0.000000198 47 1 -0.000001815 0.000001872 0.000000667 48 1 -0.000002030 0.000001329 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002243 RMS 0.000000431 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 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -1.35D-08 DEPred=-1.39D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 7.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00197 0.00269 0.00426 0.00485 Eigenvalues --- 0.00719 0.00770 0.00903 0.00990 0.01382 Eigenvalues --- 0.01417 0.01526 0.01666 0.01789 0.01916 Eigenvalues --- 0.01937 0.01970 0.02006 0.02075 0.02114 Eigenvalues --- 0.02141 0.02148 0.02194 0.02233 0.02334 Eigenvalues --- 0.02376 0.02421 0.02512 0.02635 0.02805 Eigenvalues --- 0.03133 0.03423 0.03536 0.03670 0.04410 Eigenvalues --- 0.04516 0.04662 0.05140 0.05199 0.05291 Eigenvalues --- 0.05364 0.05525 0.05780 0.06645 0.06916 Eigenvalues --- 0.07346 0.07648 0.08021 0.08579 0.10427 Eigenvalues --- 0.11089 0.11768 0.12256 0.12653 0.13061 Eigenvalues --- 0.13573 0.14237 0.14327 0.14429 0.15013 Eigenvalues --- 0.15074 0.15199 0.15692 0.15854 0.16351 Eigenvalues --- 0.17220 0.17732 0.18274 0.19093 0.19201 Eigenvalues --- 0.19748 0.20179 0.20652 0.20983 0.21661 Eigenvalues --- 0.21957 0.22104 0.22475 0.22839 0.22923 Eigenvalues --- 0.23616 0.24072 0.24654 0.24864 0.26018 Eigenvalues --- 0.26631 0.27438 0.28086 0.28266 0.29187 Eigenvalues --- 0.30581 0.31170 0.31739 0.32313 0.33310 Eigenvalues --- 0.33884 0.34050 0.34437 0.34499 0.34895 Eigenvalues --- 0.35001 0.35153 0.35234 0.35378 0.35543 Eigenvalues --- 0.35598 0.35690 0.35730 0.35945 0.36300 Eigenvalues --- 0.36568 0.36732 0.37028 0.37494 0.38630 Eigenvalues --- 0.39557 0.41013 0.41985 0.42466 0.42821 Eigenvalues --- 0.44341 0.45003 0.45587 0.46411 0.46875 Eigenvalues --- 0.47372 0.48293 0.48568 0.49090 0.49309 Eigenvalues --- 0.50737 0.51599 0.52540 0.53610 0.56343 Eigenvalues --- 0.58223 0.61715 1.25417 Eigenvalue 1 is 6.13D-07 Eigenvector: D68 D66 D64 D67 D74 1 0.26696 0.24521 0.23298 0.20923 -0.19723 D14 D65 D63 D32 D73 1 -0.19352 0.18748 0.17525 0.15286 -0.14061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-9.21197743D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.06210 0.00565 0.00137 0.11834 0.93675 Iteration 1 RMS(Cart)= 0.00004706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00001 0.00001 3.27524 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 -0.00001 -0.00001 1.84122 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 -0.00001 -0.00001 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46231 0.00000 0.00000 0.00001 0.00001 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 0.00000 -0.00001 2.93578 R19 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 -0.00002 -0.00002 2.78670 R32 2.71253 0.00000 0.00000 -0.00001 -0.00001 2.71252 R33 2.64613 0.00000 0.00000 -0.00001 -0.00001 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 -0.00001 0.00001 0.00000 2.64508 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00002 0.00002 2.64406 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 -0.00002 -0.00001 2.63594 R45 2.61783 0.00000 0.00000 -0.00001 -0.00001 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00001 0.00001 2.61716 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00001 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86041 0.00000 0.00000 0.00001 0.00002 1.86043 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A7 1.78573 0.00000 0.00000 0.00002 0.00002 1.78575 A8 1.95761 0.00000 0.00000 0.00001 0.00001 1.95762 A9 2.00886 0.00000 0.00000 -0.00002 -0.00002 2.00885 A10 2.12279 0.00000 0.00000 0.00001 0.00000 2.12280 A11 2.15151 0.00000 0.00000 0.00001 0.00001 2.15152 A12 1.92893 0.00000 0.00000 -0.00001 -0.00001 1.92892 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90045 0.00000 -0.00001 -0.00002 -0.00003 1.90043 A17 1.86046 0.00000 0.00000 0.00002 0.00002 1.86048 A18 1.93141 0.00000 0.00001 -0.00001 0.00000 1.93141 A19 1.91788 0.00000 -0.00001 0.00002 0.00001 1.91789 A20 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89701 A21 1.91345 0.00000 0.00000 -0.00002 -0.00002 1.91343 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 -0.00001 1.86972 A24 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00001 0.00001 1.92296 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00002 0.00002 1.92881 A36 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89862 A37 1.89674 0.00000 0.00000 -0.00002 -0.00001 1.89672 A38 1.89079 0.00000 0.00000 -0.00001 -0.00001 1.89078 A39 1.98480 0.00000 0.00000 -0.00001 -0.00001 1.98479 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15174 0.00000 0.00000 0.00001 0.00001 2.15176 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10966 0.00000 0.00000 0.00001 0.00001 2.10967 A44 2.24736 0.00000 0.00000 -0.00001 -0.00001 2.24735 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 0.00001 0.00001 2.08177 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 -0.00001 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00001 2.09915 A56 2.09610 0.00000 0.00000 0.00000 -0.00001 2.09610 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09855 0.00000 0.00000 -0.00001 -0.00001 2.09855 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09152 0.00000 0.00000 -0.00001 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 0.00001 0.00001 2.09930 A67 2.13973 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04375 0.00000 0.00000 -0.00001 -0.00001 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10126 A72 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13830 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00001 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05173 0.00000 0.00000 -0.00001 -0.00001 2.05172 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14769 A84 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 A85 3.14182 0.00000 -0.00001 -0.00002 -0.00003 3.14180 D1 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 D2 3.12759 0.00000 -0.00001 0.00003 0.00002 3.12761 D3 0.00806 0.00000 0.00000 -0.00002 -0.00003 0.00803 D4 -3.11316 0.00000 0.00000 -0.00003 -0.00003 -3.11319 D5 1.26610 0.00000 -0.00001 -0.00001 -0.00002 1.26608 D6 -0.84721 0.00000 -0.00001 -0.00001 -0.00002 -0.84723 D7 -2.94833 0.00000 0.00000 -0.00001 -0.00001 -2.94834 D8 0.00503 0.00000 -0.00001 -0.00002 -0.00003 0.00501 D9 3.08677 0.00000 0.00001 0.00002 0.00003 3.08679 D10 -0.00601 0.00000 0.00001 0.00003 0.00004 -0.00597 D11 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D12 -3.08142 0.00000 -0.00001 -0.00002 -0.00002 -3.08144 D13 0.06783 0.00000 -0.00001 -0.00004 -0.00005 0.06778 D14 -1.58160 0.00000 -0.00001 -0.00008 -0.00009 -1.58168 D15 2.56000 0.00000 -0.00002 -0.00005 -0.00007 2.55993 D16 0.51638 0.00000 -0.00002 -0.00004 -0.00006 0.51632 D17 1.48718 0.00000 0.00000 -0.00003 -0.00002 1.48716 D18 -0.65440 0.00000 0.00000 0.00000 -0.00001 -0.65441 D19 -2.69803 0.00000 0.00000 0.00001 0.00001 -2.69802 D20 -0.00262 0.00000 0.00001 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00081 D23 -3.13530 0.00000 0.00001 0.00002 0.00003 -3.13527 D24 0.00405 0.00000 0.00000 -0.00002 -0.00003 0.00403 D25 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D26 -0.00855 0.00000 0.00000 0.00000 -0.00001 -0.00856 D27 -3.13581 0.00000 0.00001 -0.00002 -0.00001 -3.13582 D28 0.01517 0.00000 0.00000 -0.00002 -0.00002 0.01515 D29 -3.13626 0.00000 0.00000 0.00002 0.00002 -3.13624 D30 0.95377 0.00000 0.00000 0.00003 0.00003 0.95380 D31 3.07583 0.00000 0.00000 0.00003 0.00002 3.07585 D32 -1.09104 0.00000 0.00000 0.00004 0.00003 -1.09100 D33 3.07768 0.00000 0.00000 0.00000 -0.00001 3.07768 D34 -1.08345 0.00000 -0.00001 0.00000 -0.00001 -1.08346 D35 1.03287 0.00000 0.00000 0.00001 0.00000 1.03288 D36 -1.11038 0.00000 0.00000 -0.00001 -0.00001 -1.11039 D37 1.01167 0.00000 0.00000 -0.00001 -0.00002 1.01166 D38 3.12800 0.00000 0.00000 0.00000 0.00000 3.12799 D39 -1.04274 0.00000 0.00000 -0.00003 -0.00003 -1.04277 D40 1.08906 0.00000 0.00000 -0.00002 -0.00002 1.08903 D41 -3.13099 0.00000 0.00000 -0.00003 -0.00003 -3.13102 D42 3.12802 0.00000 0.00000 -0.00002 -0.00001 3.12801 D43 -1.02337 0.00000 0.00000 -0.00001 -0.00001 -1.02338 D44 1.03977 0.00000 0.00000 -0.00002 -0.00002 1.03976 D45 1.02344 0.00000 0.00000 -0.00003 -0.00004 1.02340 D46 -3.12795 0.00000 0.00000 -0.00003 -0.00003 -3.12798 D47 -1.06481 0.00000 0.00000 -0.00004 -0.00004 -1.06485 D48 -0.02860 0.00000 0.00000 0.00000 -0.00001 -0.02860 D49 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D50 2.04361 0.00000 0.00000 -0.00002 -0.00002 2.04358 D51 -1.06621 0.00000 0.00000 -0.00002 -0.00002 -1.06622 D52 -2.13093 0.00000 0.00000 0.00000 0.00000 -2.13093 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00724 0.00000 -0.00001 0.00001 0.00001 1.00725 D55 3.10366 0.00000 -0.00001 0.00001 0.00000 3.10366 D56 -1.08912 0.00000 -0.00001 0.00001 0.00001 -1.08911 D57 -1.13135 0.00000 0.00000 0.00001 0.00000 -1.13135 D58 0.96506 0.00000 -0.00001 0.00000 0.00000 0.96506 D59 3.05547 0.00000 -0.00001 0.00001 0.00000 3.05547 D60 3.08522 0.00000 -0.00001 0.00000 -0.00001 3.08521 D61 -1.10155 0.00000 -0.00001 0.00000 -0.00001 -1.10156 D62 0.98886 0.00000 -0.00001 0.00001 -0.00001 0.98885 D63 2.36965 0.00000 0.00002 0.00004 0.00005 2.36971 D64 -0.78758 0.00000 0.00000 0.00006 0.00006 -0.78753 D65 -1.76453 0.00000 0.00001 0.00004 0.00005 -1.76448 D66 1.36142 0.00000 0.00000 0.00006 0.00006 1.36148 D67 0.30962 0.00000 0.00002 0.00005 0.00007 0.30969 D68 -2.84761 0.00000 0.00000 0.00007 0.00007 -2.84754 D69 -0.01466 0.00000 0.00000 0.00003 0.00003 -0.01463 D70 3.13761 0.00000 0.00000 -0.00001 -0.00001 3.13760 D71 3.10451 0.00000 0.00000 0.00003 0.00004 3.10454 D72 -0.02641 0.00000 0.00001 -0.00001 0.00000 -0.02641 D73 2.83186 0.00000 0.00004 -0.00008 -0.00004 2.83182 D74 -0.30747 0.00000 0.00003 -0.00010 -0.00007 -0.30754 D75 -0.32089 0.00000 0.00004 -0.00004 0.00000 -0.32090 D76 2.82296 0.00000 0.00003 -0.00006 -0.00003 2.82293 D77 3.13268 0.00000 0.00000 0.00001 0.00001 3.13269 D78 -0.02739 0.00000 0.00000 0.00002 0.00003 -0.02736 D79 -0.01116 0.00000 0.00001 0.00002 0.00003 -0.01112 D80 3.11196 0.00000 0.00001 0.00004 0.00005 3.11201 D81 -3.13633 0.00000 0.00001 -0.00002 -0.00001 -3.13634 D82 -0.00130 0.00000 -0.00001 -0.00002 -0.00002 -0.00132 D83 0.00747 0.00000 0.00000 -0.00003 -0.00003 0.00744 D84 -3.14068 0.00000 -0.00001 -0.00003 -0.00005 -3.14073 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13923 0.00000 0.00000 0.00002 0.00002 3.13924 D87 -3.11608 0.00000 -0.00001 -0.00001 -0.00003 -3.11610 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13788 0.00000 0.00001 0.00001 0.00002 3.13790 D90 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D91 0.00593 0.00000 0.00000 -0.00001 -0.00001 0.00592 D92 -3.13162 0.00000 -0.00001 -0.00004 -0.00005 -3.13166 D93 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D94 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D95 -0.00396 0.00000 0.00001 0.00001 0.00002 -0.00394 D96 3.14084 0.00000 0.00001 0.00004 0.00005 3.14089 D97 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 D98 -3.13501 0.00000 0.00000 0.00002 0.00002 -3.13499 D99 3.13838 0.00000 -0.00001 -0.00001 -0.00003 3.13835 D100 0.00337 0.00000 0.00000 -0.00001 -0.00001 0.00336 D101 -3.10973 0.00000 0.00000 -0.00001 -0.00001 -3.10974 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D104 3.13883 0.00000 0.00001 -0.00001 0.00000 3.13883 D105 -0.02202 0.00000 -0.00001 0.00000 -0.00001 -0.02203 D106 3.10883 0.00000 0.00000 0.00001 0.00000 3.10883 D107 -3.13279 0.00000 -0.00001 0.00001 -0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13911 0.00000 0.00000 -0.00001 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D111 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00001 0.00000 -3.13748 D113 -3.14039 0.00000 -0.00001 0.00001 0.00001 -3.14038 D114 0.00070 0.00000 0.00000 0.00000 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D116 3.14028 0.00000 0.00000 -0.00002 -0.00002 3.14025 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13173 0.00000 0.00001 0.00000 0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00875 0.00000 0.00001 0.00001 0.00002 -0.00873 D124 -3.13979 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 0.000232 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.521253D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992870 7.928213 6.677946 2 9 0 -2.006123 10.812812 2.835757 3 9 0 2.412800 9.468089 0.000665 4 8 0 1.072920 8.393298 4.472258 5 7 0 1.117140 11.170479 5.083949 6 7 0 2.152931 10.907387 5.912716 7 7 0 2.697914 12.553040 4.460865 8 7 0 -0.511539 7.358155 6.486424 9 7 0 3.790133 4.280846 11.977682 10 6 0 3.071666 11.761008 5.500608 11 6 0 1.462160 12.146934 4.227139 12 6 0 -0.104697 10.396345 5.145748 13 6 0 -0.064399 9.169129 4.194002 14 6 0 -1.365337 8.319920 4.372659 15 6 0 -1.374389 7.104812 3.433903 16 6 0 -1.499595 7.859656 5.800820 17 6 0 -2.209199 7.235821 8.040990 18 6 0 -0.890987 7.006964 7.765535 19 6 0 2.997979 4.743262 11.267767 20 6 0 0.109633 6.428512 8.681378 21 6 0 -0.108220 6.398021 10.064256 22 6 0 0.833046 5.842977 10.916222 23 6 0 2.017540 5.315316 10.389205 24 6 0 2.251078 5.347929 9.010042 25 6 0 1.300325 5.901800 8.167065 26 6 0 0.062927 9.652248 2.751884 27 6 0 1.188418 9.324843 1.997790 28 6 0 1.313920 9.798802 0.702163 29 6 0 0.353920 10.599548 0.106121 30 6 0 -0.774576 10.932310 0.847030 31 6 0 -0.898491 10.457776 2.141564 32 1 0 4.043328 11.818582 5.970501 33 1 0 0.791386 12.526603 3.469947 34 1 0 0.903424 7.945364 5.320757 35 1 0 -2.219738 8.957789 4.136435 36 1 0 -2.757672 7.022304 8.946265 37 1 0 -1.011251 6.825240 10.486061 38 1 0 0.658568 5.824844 11.985792 39 1 0 3.169567 4.939152 8.604700 40 1 0 1.474924 5.923295 7.097873 41 1 0 1.961452 8.704514 2.430855 42 1 0 0.486529 10.952872 -0.909168 43 1 0 -1.557662 11.555739 0.432505 44 1 0 -0.946302 11.045129 4.901542 45 1 0 -0.209522 10.061757 6.178142 46 1 0 -0.495550 6.482383 3.614961 47 1 0 -2.271288 6.503905 3.600287 48 1 0 -1.365587 7.427284 2.390348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904793 0.000000 3 F 8.728034 5.419677 0.000000 4 O 4.648873 4.244135 4.790157 0.000000 5 N 5.472230 3.864849 5.515129 2.844091 0.000000 6 N 5.995025 5.174393 6.090276 3.092246 1.352382 7 N 7.660908 5.272317 5.430616 4.465892 2.190561 8 N 2.553165 5.243644 7.420826 2.763855 4.376454 9 N 9.348777 12.642704 13.124538 8.979249 10.106211 10 C 7.270148 5.812439 5.995077 4.048946 2.083867 11 C 6.606918 3.967973 5.093428 3.781716 1.344109 12 C 4.096444 3.020749 5.802700 2.419208 1.447753 13 C 4.035567 2.883888 4.879545 1.404576 2.488663 14 C 2.848974 2.997862 5.891260 2.441394 3.846337 15 C 3.717700 3.808691 5.631608 2.954269 5.045792 16 C 1.733183 4.215364 7.178836 2.944093 4.280508 17 C 1.717974 6.319062 9.539010 4.984767 5.940551 18 C 2.539579 6.326983 8.790072 4.077319 5.344000 19 C 8.191498 11.531663 12.231681 7.950318 9.115168 20 C 3.986022 7.607220 9.481476 4.743944 6.036789 21 C 4.704231 8.680070 10.819276 6.053649 7.005806 22 C 6.078554 9.902224 11.609757 6.934432 7.904327 23 C 6.760539 10.171868 11.194799 6.736211 7.952320 24 C 6.292498 9.279574 9.908116 5.590511 7.113516 25 C 4.975475 7.967024 8.980318 4.462161 6.107221 26 C 5.265374 2.373796 3.622847 2.358968 2.975722 27 C 6.429433 3.622338 2.346942 2.646528 3.596642 28 C 7.599838 4.074693 1.344993 4.030774 4.595679 29 C 7.843846 3.614719 2.351661 4.944457 5.068258 30 C 6.924234 2.342226 3.608274 4.796050 4.646159 31 C 5.600346 1.354549 4.065412 3.685195 3.637079 32 H 8.071155 6.887238 6.619848 4.775000 3.125474 33 H 6.764396 3.341456 4.900960 4.262406 2.133118 34 H 4.125939 4.781521 5.735877 0.974332 3.240852 35 H 2.849042 2.275633 6.231004 3.357532 4.114429 36 H 2.453826 7.229874 10.617882 6.047297 6.865785 37 H 4.432280 8.684333 11.342500 6.555029 7.252169 38 H 6.777196 10.756557 12.648867 7.951216 8.741941 39 H 7.114949 9.724625 9.752609 5.779630 7.445642 40 H 4.914999 7.361433 7.988463 3.627172 5.631771 41 H 6.571586 4.511155 2.587004 2.248037 3.719241 42 H 8.878012 4.500822 2.596708 5.987906 6.030131 43 H 7.363716 2.555128 4.506588 5.765466 5.379491 44 H 4.130281 2.333379 6.147294 3.360618 2.075278 45 H 3.542434 3.868254 6.737228 2.708958 2.046107 46 H 4.208196 4.652054 5.516890 2.616611 5.170777 47 H 3.467178 4.384232 6.609413 3.938765 5.954797 48 H 4.613295 3.474259 4.914435 3.348709 5.237455 6 7 8 9 10 6 N 0.000000 7 N 2.261206 0.000000 8 N 4.474996 6.433530 0.000000 9 N 9.131007 11.230525 7.624181 0.000000 10 C 1.320067 1.359437 5.761624 9.920762 0.000000 11 C 2.203364 1.321604 5.650864 11.285643 2.088342 12 C 2.438501 3.602087 3.345673 9.962146 3.475272 13 C 3.300314 4.376350 2.955463 9.966866 4.273168 14 C 4.630872 5.868313 2.474261 10.036403 5.727159 15 C 5.748572 6.879062 3.182229 10.375127 6.761571 16 C 4.758375 6.437578 1.303001 8.884972 6.017234 17 C 6.085895 8.072786 2.305144 7.760246 7.403945 18 C 5.283150 7.386475 1.379653 6.861981 6.590406 19 C 8.208966 10.364197 6.481946 1.159878 9.083739 20 C 5.648086 7.875391 2.463314 5.387409 6.879423 21 C 6.533182 8.783885 3.726313 4.831231 7.726590 22 C 7.240540 9.496016 4.871014 3.508749 8.328469 23 C 7.164394 9.380446 5.079482 2.595279 8.158218 24 C 6.364797 8.532778 4.247554 3.509166 7.356431 25 C 5.555622 7.741329 2.868515 4.831919 6.676674 26 C 3.991786 4.275321 4.420370 11.307493 4.588558 27 C 4.331440 4.332040 5.187056 11.480814 4.663824 28 C 5.392843 4.860978 6.538099 12.795187 5.474029 29 C 6.086686 5.317352 7.208600 13.880473 6.151067 30 C 5.850819 5.267329 6.681806 13.746634 6.093940 31 C 4.871849 4.764811 5.351186 12.525450 5.361319 32 H 2.099337 2.151411 6.395968 9.641981 1.080852 33 H 3.231530 2.148829 6.124509 12.221561 3.147920 34 H 3.268832 5.018992 1.925024 8.128742 4.392353 35 H 5.106500 6.100359 3.316507 10.930576 6.141495 36 H 6.957752 8.970579 3.347944 7.718732 8.264930 37 H 6.898656 9.103218 4.065810 5.634906 8.117066 38 H 8.059008 10.298159 5.827799 3.491518 9.116946 39 H 6.625719 8.681308 4.887659 3.492203 7.495512 40 H 5.167733 7.238994 2.525614 5.645385 6.259372 41 H 4.124641 4.412989 4.937206 10.679645 4.471925 42 H 7.022611 6.023953 8.283291 14.882898 6.958537 43 H 6.649930 5.944091 7.440700 14.656538 6.867203 44 H 3.262927 3.968414 4.036663 10.874792 4.124977 45 H 2.523238 4.196275 2.737830 9.113223 3.756688 46 H 5.645776 6.911342 3.002087 9.651370 6.644139 47 H 6.656703 7.875633 3.486581 10.576558 7.732756 48 H 6.074386 6.860937 4.184736 11.331306 6.938595 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346461 1.553546 0.000000 14 C 4.760457 2.549200 1.563814 0.000000 15 C 5.839370 3.921316 2.560319 1.535524 0.000000 16 C 5.443273 2.968105 2.521185 1.506490 2.487521 17 C 7.221036 4.774962 4.810111 3.917145 4.683943 18 C 6.669096 4.355392 4.256061 3.668852 4.359621 19 C 10.331677 8.891741 8.888454 8.909182 9.277066 20 C 7.373597 5.318864 5.260971 4.931331 5.495062 21 C 8.341944 6.338637 6.491598 6.137453 6.787071 22 C 9.213007 7.410188 7.553604 7.333918 7.902537 23 C 9.216860 7.603590 7.587285 7.527970 7.942526 24 C 8.350152 6.780040 6.569418 6.589121 6.879243 25 C 7.385859 5.594942 5.321949 5.229779 5.568138 26 C 3.218337 2.512442 1.526211 2.538099 3.003408 27 C 3.606817 3.567899 2.533208 3.629261 3.682247 28 C 4.238060 4.702657 3.806466 4.778917 4.684762 29 C 4.539316 5.064530 4.351075 5.133799 5.125852 30 C 4.231245 4.383488 3.849075 4.427599 4.658479 31 C 3.574291 3.107894 2.562971 3.125085 3.624774 32 H 3.132021 4.461960 5.200862 6.636821 7.616142 33 H 1.080475 2.854694 3.539669 4.812746 5.838468 34 H 4.377371 2.655982 1.924541 2.487260 3.074928 35 H 4.871883 2.749828 2.166441 1.092098 2.154458 36 H 8.144874 5.732919 5.869122 4.953815 5.683874 37 H 8.579761 6.487956 6.780882 6.303423 7.067034 38 H 10.040482 8.262408 8.509931 8.263256 8.882907 39 H 8.604092 7.243349 6.914152 7.064356 7.216284 40 H 6.853828 5.129734 4.619245 4.608437 4.789493 41 H 3.914867 3.808137 2.725550 3.871181 3.833144 42 H 5.362769 6.109115 5.433931 6.185429 6.093673 43 H 4.885497 5.066553 4.698361 5.102188 5.371474 44 H 2.733036 1.090347 2.190375 2.807502 4.226502 45 H 3.308912 1.090310 2.180518 2.762186 4.198963 46 H 6.024494 4.220802 2.782047 2.169603 1.092044 47 H 6.795245 4.715257 3.510880 2.171455 1.092337 48 H 5.800436 4.242334 2.824940 2.174019 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.226566 1.365992 0.000000 19 C 7.734830 6.613596 5.702107 0.000000 20 C 3.596583 2.537485 1.474658 4.227531 0.000000 21 C 4.716905 3.034737 2.503528 3.719562 1.400265 22 C 5.972901 4.411602 3.775444 2.453547 2.420889 23 C 6.316422 5.202670 4.266714 1.435401 2.792129 24 C 5.538540 4.939360 3.764807 2.453733 2.421047 25 C 4.155944 3.756630 2.486858 3.720026 1.399890 26 C 3.866636 6.243102 5.748407 10.258311 6.749338 27 C 4.882133 7.240724 6.554645 10.497517 7.363618 28 C 6.137789 8.534613 7.908679 11.833280 8.745115 29 C 6.585751 8.991461 8.551203 12.879032 9.538986 30 C 5.874256 8.214330 7.955351 12.693630 9.079814 31 C 4.527881 6.848516 6.598273 11.451014 7.747287 32 H 6.813654 8.023884 7.121887 8.900221 7.202476 33 H 5.697540 7.608568 7.193669 11.236345 8.050498 34 H 2.452001 4.194228 3.174500 7.071602 3.771568 35 H 2.120065 4.267415 4.329164 9.789928 5.699098 36 H 3.489663 1.079785 2.208817 6.611423 2.940100 37 H 4.822861 2.753549 2.729240 4.584716 2.161170 38 H 6.859447 5.077047 4.648558 2.675486 3.403659 39 H 6.179980 5.875677 4.633372 2.675770 3.404007 40 H 3.778836 4.023053 2.686567 4.593494 2.150989 41 H 4.904008 7.143179 6.283064 9.739452 6.904959 42 H 7.650922 10.059262 9.629030 13.897640 10.610866 43 H 6.517914 8.773553 8.655007 13.585529 9.854554 44 H 3.355901 5.095279 4.950989 9.787732 6.059316 45 H 2.579904 3.931262 3.509411 8.029865 4.423632 46 H 2.771816 4.805621 4.202240 8.590385 5.102718 47 H 2.697391 4.501045 4.416740 9.468648 5.611770 48 H 3.440381 5.716476 5.412445 10.249549 6.538416 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407633 1.399714 0.000000 24 C 2.789328 2.426811 1.399177 0.000000 25 C 2.414450 2.789207 2.407544 1.386115 0.000000 26 C 8.005628 9.042126 8.997676 7.904411 6.702329 27 C 8.678447 9.580611 9.337002 8.131222 7.056182 28 C 10.061639 10.963886 10.697454 9.471504 8.420901 29 C 10.818080 11.820017 11.680435 10.509925 9.377811 30 C 10.293739 11.396244 11.419266 10.342855 9.121083 31 C 8.937292 10.064254 10.147498 9.121750 7.867552 32 H 7.960946 8.394875 8.119189 7.370232 6.881662 33 H 9.047305 10.005978 10.068875 9.184592 8.136950 34 H 5.091020 5.977810 5.817867 4.708893 3.526352 35 H 6.793378 8.061454 8.385658 7.534675 6.162458 36 H 2.942656 4.262017 5.272431 5.281588 4.281357 37 H 1.084389 2.133379 3.385679 3.873483 3.402039 38 H 2.146810 1.083859 2.157664 3.408610 3.873041 39 H 3.873305 3.408719 2.157111 1.083984 2.147622 40 H 3.395753 3.872757 3.390714 2.142394 1.083567 41 H 8.238463 9.025694 8.650153 7.391634 6.418442 42 H 11.896068 12.886852 12.719248 11.529083 10.418906 43 H 11.021505 12.176184 12.282541 11.252447 9.997927 44 H 6.996543 8.148916 8.469331 7.717584 6.493444 45 H 5.341826 6.429187 6.724697 6.024482 4.851876 46 H 6.461466 7.448652 7.319019 6.159371 4.927869 47 H 6.817109 7.974749 8.117648 7.145176 5.828758 48 H 7.844057 8.946203 8.937991 7.824598 6.542526 26 27 28 29 30 26 C 0.000000 27 C 1.393765 0.000000 28 C 2.405788 1.385293 0.000000 29 C 2.825263 2.428924 1.384941 0.000000 30 C 2.443038 2.785955 2.380681 1.390388 0.000000 31 C 1.394880 2.378949 2.720457 2.394089 1.384325 32 H 5.558426 5.491054 6.267740 7.034823 7.088556 33 H 3.050932 3.546287 3.921042 3.901313 3.445824 34 H 3.196717 3.609195 4.993510 5.876995 5.634870 35 H 2.758589 4.040304 4.998827 5.055939 4.099684 36 H 7.296763 8.315926 9.604792 10.031292 9.209692 37 H 8.304417 9.117966 10.486808 11.128892 10.480217 38 H 10.013435 10.596741 11.980906 12.806920 12.337428 39 H 8.131417 8.173769 9.460957 10.592157 10.566723 40 H 5.898004 6.137057 7.480012 8.485788 8.320067 41 H 2.146079 1.081635 2.145959 3.402897 3.867483 42 H 3.908243 3.404928 2.147753 1.083160 2.162185 43 H 3.410147 3.868846 3.377207 2.162168 1.083383 44 H 2.753124 3.993519 4.929170 4.988505 4.059715 45 H 3.461383 4.469074 5.690024 6.121775 5.431197 46 H 3.332393 3.678393 4.770452 5.475820 5.247966 47 H 4.010039 4.742916 5.666497 5.989591 5.425066 48 H 2.668675 3.205897 3.956492 4.270557 3.875091 31 32 33 34 35 31 C 0.000000 32 H 6.397979 0.000000 33 H 2.983343 4.162835 0.000000 34 H 4.434679 5.028218 4.942247 0.000000 35 H 2.824033 7.125582 4.716726 3.490238 0.000000 36 H 7.846208 8.838159 8.537165 5.234499 5.212479 37 H 9.101575 8.418581 9.218508 5.621479 6.806317 38 H 10.990783 9.141401 10.837473 6.998518 8.928179 39 H 9.422124 7.418155 9.465244 4.995698 8.072139 40 H 7.124578 6.528559 7.565233 2.752003 5.623948 41 H 3.367030 5.153710 4.130029 3.169741 4.522776 42 H 3.386793 7.792953 4.663284 6.930431 6.063196 43 H 2.135629 7.880963 3.960638 6.556429 4.572394 44 H 2.822189 5.161135 2.695142 3.633975 2.562033 45 H 4.114058 4.606114 3.796262 2.540252 3.070550 46 H 4.258757 7.390873 6.181410 2.647108 3.061437 47 H 4.432328 8.587088 6.757947 3.888010 2.512302 48 H 3.076354 7.833094 5.641022 3.742207 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726873 2.457291 0.000000 39 H 6.291927 4.957427 4.303644 0.000000 40 H 4.747551 4.298184 4.956600 2.472019 0.000000 41 H 8.218913 8.789481 10.064135 7.331702 5.454626 42 H 11.095214 12.211959 13.878266 11.570532 9.507170 43 H 9.719885 11.124306 13.085613 11.528689 9.238405 44 H 5.985313 6.999895 8.945031 8.242373 6.076133 45 H 4.836718 5.447566 7.241119 6.599053 4.561812 46 H 5.816486 6.898950 8.475562 6.380605 4.040547 47 H 5.393032 7.007485 8.908528 7.556157 5.157938 48 H 6.714311 8.125798 9.936678 8.085579 5.700112 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950460 2.518383 0.000000 44 H 4.476361 5.985472 4.539468 0.000000 45 H 4.538436 7.176945 6.087841 1.771884 0.000000 46 H 3.518072 6.435643 6.082356 4.762050 4.411760 47 H 4.911857 6.908983 6.005425 4.906278 4.853300 48 H 3.564007 5.171742 4.573203 4.423879 4.756503 46 47 48 46 H 0.000000 47 H 1.775929 0.000000 48 H 1.774678 1.771123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318826 0.0729698 0.0655494 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4643220429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4218654101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000102 -0.000028 0.000026 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3649 732. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3660 3590. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 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 0.000002586 0.000002186 0.000003937 2 9 0.000000343 0.000002182 0.000000989 3 9 0.000000075 -0.000001498 -0.000001881 4 8 0.000003591 0.000000442 -0.000007683 5 7 0.000003895 -0.000004026 0.000009690 6 7 -0.000001485 -0.000005126 -0.000001779 7 7 0.000002397 0.000004906 -0.000002929 8 7 -0.000000717 0.000000911 -0.000006490 9 7 0.000002591 -0.000005662 0.000001364 10 6 -0.000005647 -0.000001588 -0.000005001 11 6 0.000010966 -0.000002296 0.000000988 12 6 -0.000001456 0.000003464 -0.000000094 13 6 0.000005614 -0.000001326 0.000004240 14 6 -0.000002475 -0.000000881 -0.000001611 15 6 -0.000000876 0.000001404 -0.000000227 16 6 0.000002892 -0.000001615 0.000007252 17 6 -0.000006481 0.000000913 0.000001588 18 6 -0.000002317 0.000006647 -0.000003679 19 6 -0.000000153 -0.000000067 -0.000002783 20 6 0.000004914 -0.000004732 -0.000001297 21 6 0.000000981 -0.000001238 0.000005501 22 6 0.000003220 -0.000002797 -0.000002350 23 6 -0.000006276 -0.000000184 -0.000010641 24 6 -0.000002539 -0.000003117 0.000004316 25 6 0.000001892 -0.000000597 0.000001614 26 6 0.000006151 -0.000000036 -0.000002969 27 6 -0.000003696 -0.000001690 0.000004242 28 6 -0.000002820 0.000003199 -0.000001472 29 6 0.000002486 -0.000000753 0.000000547 30 6 -0.000003203 0.000001968 0.000004728 31 6 -0.000005581 0.000005260 -0.000003403 32 1 0.000001035 -0.000002474 -0.000002315 33 1 0.000002858 0.000000202 0.000000792 34 1 -0.000002771 -0.000003122 0.000005492 35 1 0.000000779 -0.000000709 0.000001118 36 1 -0.000000320 0.000001181 -0.000000713 37 1 0.000001600 0.000000852 0.000000448 38 1 0.000000966 -0.000000103 -0.000001362 39 1 -0.000002279 -0.000000617 -0.000000471 40 1 -0.000001361 0.000000178 -0.000002066 41 1 -0.000001663 -0.000000493 -0.000000357 42 1 -0.000000683 0.000000248 -0.000000712 43 1 0.000000180 0.000001186 0.000001799 44 1 -0.000002750 0.000002677 0.000000266 45 1 0.000003692 0.000000149 -0.000001982 46 1 -0.000002614 0.000002329 0.000001453 47 1 -0.000003079 0.000001408 0.000001282 48 1 -0.000002462 0.000002856 0.000002620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010966 RMS 0.000003259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007621 RMS 0.000001882 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 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 1.89D-09 DEPred=-2.52D-10 R=-7.50D+00 Trust test=-7.50D+00 RLast= 3.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00003 0.00216 0.00242 0.00331 0.00529 Eigenvalues --- 0.00626 0.00768 0.00854 0.01366 0.01417 Eigenvalues --- 0.01447 0.01582 0.01765 0.01857 0.01940 Eigenvalues --- 0.01965 0.01978 0.02041 0.02089 0.02115 Eigenvalues --- 0.02161 0.02182 0.02201 0.02230 0.02352 Eigenvalues --- 0.02406 0.02446 0.02545 0.02671 0.02807 Eigenvalues --- 0.03041 0.03496 0.03595 0.04217 0.04378 Eigenvalues --- 0.04652 0.04959 0.05043 0.05153 0.05275 Eigenvalues --- 0.05390 0.05534 0.06102 0.06627 0.06659 Eigenvalues --- 0.07055 0.07641 0.08289 0.08567 0.10395 Eigenvalues --- 0.10731 0.11830 0.12054 0.12985 0.13410 Eigenvalues --- 0.13734 0.14162 0.14406 0.14694 0.14893 Eigenvalues --- 0.15011 0.15496 0.15678 0.15835 0.16352 Eigenvalues --- 0.17506 0.17808 0.18928 0.19094 0.19495 Eigenvalues --- 0.19734 0.20183 0.20656 0.21565 0.21910 Eigenvalues --- 0.22130 0.22258 0.22527 0.22641 0.23344 Eigenvalues --- 0.23704 0.24288 0.24757 0.25359 0.26082 Eigenvalues --- 0.26727 0.27151 0.28215 0.28699 0.29516 Eigenvalues --- 0.30155 0.31097 0.31501 0.32429 0.33681 Eigenvalues --- 0.33826 0.33878 0.34431 0.34660 0.34754 Eigenvalues --- 0.35000 0.35211 0.35431 0.35543 0.35545 Eigenvalues --- 0.35670 0.35719 0.35845 0.36000 0.36210 Eigenvalues --- 0.36618 0.36761 0.37153 0.37931 0.38928 Eigenvalues --- 0.39291 0.40916 0.42199 0.42595 0.43125 Eigenvalues --- 0.44048 0.44317 0.45437 0.45768 0.46418 Eigenvalues --- 0.47156 0.47926 0.49049 0.49239 0.49882 Eigenvalues --- 0.50909 0.51457 0.52023 0.54317 0.57323 Eigenvalues --- 0.58452 0.62013 1.25169 Eigenvalue 1 is 2.78D-05 Eigenvector: D16 D15 D14 D75 D76 1 0.37142 0.34337 0.30156 0.27029 0.26543 D73 D74 D19 D13 D62 1 0.24248 0.23762 0.17034 0.15731 0.14283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-1.58056748D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02670 0.12755 0.11795 -0.33111 1.05891 Iteration 1 RMS(Cart)= 0.00098452 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24650 0.00000 -0.00002 -0.00002 -0.00004 3.24646 R3 2.55973 0.00000 0.00000 0.00010 0.00009 2.55982 R4 2.54167 0.00000 0.00001 0.00002 0.00004 2.54170 R5 2.65426 0.00000 0.00000 -0.00003 -0.00003 2.65423 R6 1.84122 0.00001 0.00001 0.00008 0.00009 1.84132 R7 2.55563 -0.00001 -0.00001 -0.00008 -0.00009 2.55554 R8 2.54000 0.00000 0.00001 -0.00003 -0.00003 2.53997 R9 2.73586 0.00000 0.00000 -0.00014 -0.00014 2.73572 R10 2.49457 0.00000 0.00001 -0.00001 0.00000 2.49456 R11 2.56896 0.00000 0.00000 -0.00005 -0.00005 2.56892 R12 2.49747 -0.00001 0.00000 0.00006 0.00006 2.49753 R13 2.46231 -0.00001 -0.00001 -0.00013 -0.00014 2.46218 R14 2.60717 0.00000 0.00001 -0.00002 -0.00001 2.60715 R15 2.19185 0.00000 0.00000 0.00006 0.00006 2.19192 R16 2.04251 0.00000 0.00000 -0.00004 -0.00004 2.04247 R17 2.04180 0.00000 -0.00001 0.00013 0.00011 2.04192 R18 2.93578 0.00000 0.00000 -0.00006 -0.00006 2.93572 R19 2.06046 0.00000 0.00001 0.00000 0.00000 2.06046 R20 2.06039 0.00000 -0.00001 -0.00006 -0.00007 2.06032 R21 2.95518 0.00000 0.00002 -0.00014 -0.00012 2.95506 R22 2.88412 0.00000 0.00002 -0.00005 -0.00004 2.88409 R23 2.90172 0.00000 -0.00001 -0.00007 -0.00009 2.90163 R24 2.84685 0.00000 0.00000 0.00005 0.00006 2.84691 R25 2.06377 0.00000 -0.00001 0.00005 0.00004 2.06381 R26 2.06366 0.00000 0.00000 -0.00002 -0.00002 2.06364 R27 2.06422 0.00000 0.00000 0.00002 0.00002 2.06424 R28 2.06411 0.00000 -0.00001 -0.00003 -0.00003 2.06407 R29 2.58135 0.00000 0.00001 0.00001 0.00002 2.58137 R30 2.04050 0.00000 -0.00001 0.00002 0.00002 2.04051 R31 2.78670 0.00001 0.00002 -0.00001 0.00001 2.78671 R32 2.71252 0.00000 0.00001 0.00011 0.00012 2.71263 R33 2.64612 0.00000 0.00002 -0.00017 -0.00016 2.64596 R34 2.64541 0.00000 0.00000 -0.00015 -0.00015 2.64526 R35 2.61841 0.00000 -0.00001 0.00012 0.00011 2.61852 R36 2.04920 0.00000 0.00000 0.00002 0.00001 2.04921 R37 2.64508 0.00000 0.00000 -0.00032 -0.00032 2.64475 R38 2.04820 0.00000 0.00000 -0.00003 -0.00003 2.04816 R39 2.64406 -0.00001 -0.00001 -0.00012 -0.00013 2.64393 R40 2.61938 0.00000 0.00000 0.00001 0.00000 2.61938 R41 2.04843 0.00000 -0.00001 -0.00004 -0.00005 2.04838 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04764 R43 2.63383 0.00000 -0.00002 -0.00008 -0.00010 2.63373 R44 2.63594 0.00001 0.00002 0.00012 0.00014 2.63608 R45 2.61782 0.00000 0.00001 0.00002 0.00003 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61716 0.00000 -0.00001 -0.00005 -0.00006 2.61710 R48 2.62745 0.00000 0.00001 0.00002 0.00003 2.62748 R49 2.04688 0.00000 0.00000 0.00002 0.00002 2.04689 R50 2.61599 0.00000 -0.00001 0.00001 0.00000 2.61600 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00001 0.00002 1.56338 A2 1.86043 0.00000 -0.00002 -0.00006 -0.00008 1.86035 A3 1.91280 0.00000 0.00000 0.00009 0.00009 1.91289 A4 2.11321 0.00000 0.00000 -0.00016 -0.00016 2.11305 A5 2.25532 0.00000 0.00000 0.00013 0.00012 2.25544 A6 1.78845 0.00000 -0.00001 -0.00009 -0.00010 1.78834 A7 1.78575 -0.00001 -0.00002 -0.00008 -0.00009 1.78566 A8 1.95762 0.00000 -0.00002 -0.00002 -0.00004 1.95758 A9 2.00885 0.00001 0.00001 0.00011 0.00013 2.00897 A10 2.12280 0.00000 -0.00001 -0.00009 -0.00010 2.12269 A11 2.15152 0.00000 -0.00001 -0.00002 -0.00003 2.15149 A12 1.92892 0.00000 0.00001 -0.00003 -0.00002 1.92890 A13 2.14438 0.00000 -0.00001 0.00001 0.00000 2.14438 A14 2.20986 0.00000 0.00000 0.00002 0.00002 2.20988 A15 1.95449 0.00000 0.00000 -0.00004 -0.00004 1.95446 A16 1.90043 0.00000 0.00002 0.00009 0.00011 1.90053 A17 1.86048 0.00000 -0.00002 -0.00005 -0.00007 1.86041 A18 1.93141 0.00000 0.00002 0.00014 0.00015 1.93156 A19 1.91789 0.00000 -0.00003 -0.00025 -0.00028 1.91761 A20 1.89701 0.00000 0.00001 0.00012 0.00013 1.89714 A21 1.91343 0.00000 0.00000 0.00007 0.00007 1.91350 A22 1.92946 0.00000 0.00001 -0.00017 -0.00015 1.92931 A23 1.86972 0.00000 0.00001 0.00009 0.00010 1.86982 A24 1.91495 0.00000 -0.00002 -0.00002 -0.00004 1.91491 A25 1.90814 0.00000 -0.00001 0.00010 0.00010 1.90824 A26 1.92757 0.00000 0.00000 -0.00007 -0.00007 1.92750 A27 1.94420 0.00000 0.00000 0.00011 0.00011 1.94431 A28 1.92661 0.00000 -0.00001 0.00007 0.00006 1.92666 A29 1.88488 0.00000 0.00001 -0.00015 -0.00014 1.88474 A30 1.91482 0.00000 0.00000 -0.00013 -0.00013 1.91469 A31 1.90218 0.00000 0.00000 -0.00002 -0.00002 1.90215 A32 1.88997 0.00000 0.00000 0.00012 0.00013 1.89010 A33 1.92296 0.00000 -0.00002 0.00013 0.00011 1.92307 A34 1.92521 0.00000 0.00000 -0.00015 -0.00015 1.92506 A35 1.92881 0.00000 -0.00002 -0.00003 -0.00005 1.92876 A36 1.89862 0.00000 0.00001 -0.00003 -0.00003 1.89859 A37 1.89672 0.00000 0.00003 0.00010 0.00013 1.89685 A38 1.89078 0.00000 0.00001 -0.00002 -0.00001 1.89077 A39 1.98479 0.00000 0.00001 0.00002 0.00003 1.98482 A40 2.14655 0.00000 0.00001 0.00006 0.00007 2.14662 A41 2.15176 0.00000 -0.00002 -0.00009 -0.00011 2.15165 A42 1.92595 0.00000 -0.00001 -0.00007 -0.00008 1.92587 A43 2.10967 0.00000 -0.00001 0.00007 0.00006 2.10973 A44 2.24735 0.00000 0.00002 0.00000 0.00002 2.24737 A45 1.99294 0.00000 0.00001 0.00006 0.00007 1.99301 A46 2.08177 0.00000 -0.00002 -0.00003 -0.00004 2.08172 A47 2.20843 0.00000 0.00000 -0.00003 -0.00003 2.20840 A48 2.11334 0.00000 0.00000 0.00001 0.00001 2.11335 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07941 0.00000 0.00001 -0.00001 0.00000 2.07942 A51 2.10629 0.00000 -0.00001 0.00001 0.00000 2.10629 A52 2.10033 0.00000 0.00000 -0.00002 -0.00002 2.10031 A53 2.07642 0.00000 0.00001 0.00001 0.00002 2.07644 A54 2.08790 0.00000 0.00000 -0.00006 -0.00006 2.08784 A55 2.09915 0.00000 -0.00001 0.00018 0.00017 2.09932 A56 2.09610 0.00000 0.00001 -0.00012 -0.00011 2.09599 A57 2.09186 0.00000 -0.00001 -0.00010 -0.00011 2.09175 A58 2.09277 0.00000 0.00000 -0.00002 -0.00002 2.09275 A59 2.09855 0.00000 0.00001 0.00011 0.00012 2.09867 A60 2.08781 0.00000 0.00000 -0.00007 -0.00007 2.08774 A61 2.09581 0.00000 0.00000 -0.00006 -0.00006 2.09575 A62 2.09956 0.00000 0.00000 0.00013 0.00013 2.09969 A63 2.10635 0.00000 -0.00001 0.00002 0.00001 2.10637 A64 2.08531 0.00000 -0.00001 0.00003 0.00002 2.08533 A65 2.09150 0.00000 0.00001 -0.00005 -0.00004 2.09147 A66 2.09930 0.00000 -0.00001 0.00006 0.00005 2.09936 A67 2.13973 0.00000 0.00001 -0.00002 -0.00001 2.13973 A68 2.04374 0.00000 0.00001 -0.00006 -0.00005 2.04369 A69 2.09303 0.00000 0.00000 0.00003 0.00002 2.09305 A70 2.08889 0.00000 0.00000 0.00008 0.00007 2.08896 A71 2.10126 0.00000 0.00001 -0.00011 -0.00010 2.10116 A72 2.06883 0.00000 0.00000 -0.00004 -0.00004 2.06879 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00003 0.00003 2.13834 A75 2.06195 0.00000 0.00000 -0.00001 0.00000 2.06195 A76 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-0.78768 D65 -1.76448 0.00000 -0.00008 0.00024 0.00016 -1.76432 D66 1.36148 0.00000 -0.00008 0.00002 -0.00006 1.36141 D67 0.30969 0.00000 -0.00008 0.00022 0.00013 0.30982 D68 -2.84754 0.00000 -0.00008 -0.00001 -0.00009 -2.84763 D69 -0.01463 0.00000 -0.00005 0.00007 0.00002 -0.01460 D70 3.13760 0.00000 0.00002 0.00019 0.00021 3.13781 D71 3.10454 0.00000 -0.00003 -0.00010 -0.00013 3.10441 D72 -0.02641 0.00000 0.00003 0.00002 0.00005 -0.02636 D73 2.83182 0.00000 0.00010 -0.00132 -0.00122 2.83060 D74 -0.30754 0.00000 0.00011 -0.00128 -0.00117 -0.30872 D75 -0.32090 0.00000 0.00003 -0.00144 -0.00141 -0.32231 D76 2.82293 0.00000 0.00004 -0.00141 -0.00137 2.82156 D77 3.13269 0.00000 0.00001 -0.00002 -0.00001 3.13268 D78 -0.02736 0.00000 -0.00002 0.00009 0.00007 -0.02729 D79 -0.01112 0.00000 0.00000 -0.00005 -0.00005 -0.01117 D80 3.11201 0.00000 -0.00003 0.00006 0.00003 3.11204 D81 -3.13634 0.00000 0.00001 0.00010 0.00011 -3.13623 D82 -0.00132 0.00000 0.00001 -0.00019 -0.00018 -0.00150 D83 0.00744 0.00000 0.00002 0.00013 0.00015 0.00759 D84 -3.14073 0.00000 0.00002 -0.00016 -0.00014 -3.14087 D85 0.00728 0.00000 -0.00001 -0.00012 -0.00012 0.00716 D86 3.13924 0.00000 -0.00002 -0.00012 -0.00014 3.13911 D87 -3.11610 0.00000 0.00002 -0.00023 -0.00021 -3.11631 D88 0.01586 0.00000 0.00001 -0.00022 -0.00022 0.01564 D89 3.13790 0.00000 -0.00002 0.00027 0.00025 3.13816 D90 0.00032 0.00000 0.00000 0.00021 0.00021 0.00053 D91 0.00592 0.00000 0.00000 0.00027 0.00026 0.00619 D92 -3.13166 0.00000 0.00001 0.00021 0.00022 -3.13144 D93 -3.14152 0.00000 0.00003 -0.00019 -0.00016 3.14150 D94 0.00330 0.00000 -0.00001 0.00001 0.00000 0.00330 D95 -0.00394 0.00000 0.00002 -0.00013 -0.00011 -0.00405 D96 3.14089 0.00000 -0.00003 0.00007 0.00004 3.14093 D97 0.00000 0.00000 -0.00002 -0.00004 -0.00007 -0.00007 D98 -3.13499 0.00000 -0.00003 0.00025 0.00022 -3.13477 D99 3.13835 0.00000 0.00002 -0.00024 -0.00022 3.13813 D100 0.00336 0.00000 0.00001 0.00005 0.00006 0.00342 D101 -3.10974 0.00000 -0.00001 0.00025 0.00024 -3.10950 D102 0.02731 0.00000 -0.00001 0.00019 0.00018 0.02749 D103 0.00178 0.00000 0.00001 0.00000 0.00001 0.00178 D104 3.13883 0.00000 0.00001 -0.00007 -0.00005 3.13877 D105 -0.02203 0.00000 0.00003 -0.00007 -0.00004 -0.02207 D106 3.10883 0.00000 0.00001 -0.00008 -0.00007 3.10876 D107 -3.13279 0.00000 0.00001 0.00019 0.00020 -3.13259 D108 -0.00193 0.00000 -0.00001 0.00018 0.00017 -0.00176 D109 3.13911 0.00000 0.00001 -0.00022 -0.00021 3.13890 D110 -0.00046 0.00000 0.00000 -0.00020 -0.00021 -0.00067 D111 0.00210 0.00000 0.00000 -0.00016 -0.00015 0.00194 D112 -3.13748 0.00000 -0.00001 -0.00014 -0.00015 -3.13763 D113 -3.14038 0.00000 -0.00001 0.00025 0.00023 -3.14015 D114 0.00069 0.00000 0.00001 0.00016 0.00017 0.00086 D115 -0.00082 0.00000 0.00000 0.00024 0.00023 -0.00059 D116 3.14025 0.00000 0.00002 0.00014 0.00017 3.14042 D117 0.00070 0.00000 0.00000 -0.00006 -0.00006 0.00065 D118 3.14115 0.00000 0.00001 -0.00015 -0.00015 3.14100 D119 -3.14036 0.00000 -0.00002 0.00003 0.00001 -3.14035 D120 0.00008 0.00000 -0.00002 -0.00006 -0.00008 0.00000 D121 3.13174 0.00000 -0.00002 -0.00016 -0.00017 3.13156 D122 0.00069 0.00000 0.00000 -0.00015 -0.00014 0.00054 D123 -0.00873 0.00000 -0.00002 -0.00007 -0.00009 -0.00882 D124 -3.13978 0.00000 0.00000 -0.00006 -0.00006 -3.13983 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004874 0.000006 NO RMS Displacement 0.000985 0.000004 NO Predicted change in Energy=-5.848370D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992657 7.928426 6.677914 2 9 0 -2.006390 10.812528 2.835596 3 9 0 2.412872 9.468913 0.000466 4 8 0 1.073131 8.393414 4.472096 5 7 0 1.117187 11.170534 5.083773 6 7 0 2.152084 10.908473 5.913904 7 7 0 2.698039 12.553328 4.461409 8 7 0 -0.511256 7.358734 6.486589 9 7 0 3.789719 4.279219 11.976981 10 6 0 3.070945 11.762055 5.501999 11 6 0 1.462647 12.146590 4.226707 12 6 0 -0.104599 10.396449 5.145494 13 6 0 -0.064172 9.169228 4.193811 14 6 0 -1.364931 8.319890 4.372623 15 6 0 -1.373824 7.104436 3.434386 16 6 0 -1.499295 7.859997 5.800924 17 6 0 -2.209120 7.235986 8.040983 18 6 0 -0.890846 7.007339 7.765595 19 6 0 2.997479 4.742378 11.267592 20 6 0 0.109701 6.428677 8.681391 21 6 0 -0.107573 6.399238 10.064298 22 6 0 0.833649 5.843954 10.916249 23 6 0 2.017257 5.314960 10.389029 24 6 0 2.250340 5.346563 9.009835 25 6 0 1.299713 5.900771 8.166937 26 6 0 0.062908 9.652170 2.751632 27 6 0 1.188407 9.325097 1.997503 28 6 0 1.313780 9.799163 0.701886 29 6 0 0.353518 10.599507 0.105795 30 6 0 -0.775051 10.932020 0.846729 31 6 0 -0.898739 10.457547 2.141310 32 1 0 4.041954 11.820487 5.973081 33 1 0 0.792447 12.525492 3.468538 34 1 0 0.903577 7.945572 5.320689 35 1 0 -2.219337 8.957643 4.135999 36 1 0 -2.757681 7.022169 8.946144 37 1 0 -1.010128 6.827388 10.486191 38 1 0 0.659838 5.826666 11.985923 39 1 0 3.168274 4.936629 8.604476 40 1 0 1.473838 5.921323 7.097652 41 1 0 1.961673 8.704971 2.430448 42 1 0 0.485930 10.952820 -0.909535 43 1 0 -1.558276 11.555258 0.432177 44 1 0 -0.946279 11.045198 4.901441 45 1 0 -0.209227 10.061600 6.177784 46 1 0 -0.494750 6.482326 3.615346 47 1 0 -2.270486 6.503342 3.601439 48 1 0 -1.365651 7.426542 2.390732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904506 0.000000 3 F 8.728182 5.419699 0.000000 4 O 4.648923 4.244255 4.790311 0.000000 5 N 5.472054 3.865127 5.514918 2.844026 0.000000 6 N 5.994394 5.174756 6.091723 3.093294 1.352333 7 N 7.660721 5.273075 5.430926 4.466019 2.190559 8 N 2.553137 5.243460 7.421130 2.763879 4.376019 9 N 9.348661 12.642940 13.124998 8.979407 10.106877 10 C 7.269578 5.812972 5.996535 4.049654 2.083742 11 C 6.606895 3.968518 5.092543 3.781305 1.344094 12 C 4.096380 3.020854 5.802525 2.419228 1.447681 13 C 4.035639 2.883989 4.879519 1.404560 2.488547 14 C 2.849054 2.997860 5.891333 2.441198 3.846143 15 C 3.717534 3.809020 5.632195 2.953963 5.045668 16 C 1.733183 4.215182 7.179065 2.944095 4.280180 17 C 1.717952 6.318925 9.539323 4.984954 5.940546 18 C 2.539500 6.326832 8.790400 4.077444 5.343834 19 C 8.191323 11.531868 12.232335 7.950593 9.115717 20 C 3.985950 7.607188 9.481882 4.744107 6.036811 21 C 4.704224 8.679676 10.819254 6.053389 7.005065 22 C 6.078579 9.901995 11.609849 6.934277 7.903836 23 C 6.760312 10.171890 11.195271 6.736345 7.952585 24 C 6.292289 9.279965 9.909032 5.591082 7.114537 25 C 4.975240 7.967363 8.981203 4.462786 6.108160 26 C 5.265308 2.373916 3.622820 2.359028 2.975873 27 C 6.429482 3.622372 2.346946 2.646683 3.596634 28 C 7.599866 4.074697 1.345012 4.030946 4.595677 29 C 7.843744 3.614742 2.351653 4.944621 5.068484 30 C 6.924021 2.342235 3.608281 4.796205 4.646504 31 C 5.600154 1.354598 4.065387 3.685306 3.637361 32 H 8.070359 6.887835 6.622382 4.776159 3.125311 33 H 6.764623 3.341908 4.898569 4.261453 2.133156 34 H 4.125893 4.781530 5.736141 0.974382 3.240700 35 H 2.849323 2.275301 6.230681 3.357330 4.114311 36 H 2.453851 7.229803 10.618207 6.047523 6.865963 37 H 4.432345 8.683633 11.342179 6.554521 7.250828 38 H 6.777395 10.756212 12.648727 7.950887 8.741039 39 H 7.114743 9.725396 9.754036 5.780618 7.447407 40 H 4.914695 7.362133 7.989820 3.628408 5.633571 41 H 6.571862 4.511260 2.586890 2.248311 3.719178 42 H 8.877889 4.500816 2.596764 5.988098 6.030392 43 H 7.363463 2.555166 4.506575 5.765631 5.379912 44 H 4.130107 2.333600 6.147205 3.360701 2.075295 45 H 3.542322 3.868321 6.736909 2.708626 2.045964 46 H 4.208333 4.652280 5.517366 2.616206 5.170485 47 H 3.466568 4.384671 6.610253 3.938298 5.954521 48 H 4.612913 3.474672 4.915474 3.348818 5.237789 6 7 8 9 10 6 N 0.000000 7 N 2.261273 0.000000 8 N 4.474594 6.433097 0.000000 9 N 9.131800 11.231049 7.624054 0.000000 10 C 1.320065 1.359412 5.761147 9.921434 0.000000 11 C 2.203381 1.321633 5.650391 11.286166 2.088267 12 C 2.438287 3.602067 3.345388 9.962702 3.475062 13 C 3.300831 4.376478 2.955436 9.967066 4.273531 14 C 4.630950 5.868356 2.474153 10.036120 5.727214 15 C 5.748976 6.879336 3.181923 10.374004 6.761982 16 C 4.757998 6.437335 1.302929 8.884781 6.016852 17 C 6.085371 8.072651 2.305201 7.760195 7.403434 18 C 5.282711 7.386186 1.379647 6.861931 6.589915 19 C 8.209591 10.364590 6.481861 1.159912 9.084234 20 C 5.647910 7.875220 2.463280 5.387357 6.879129 21 C 6.531847 8.782747 3.726070 4.831327 7.725112 22 C 7.239550 9.495083 4.870853 3.508832 8.327275 23 C 7.164657 9.380518 5.079314 2.595376 8.158330 24 C 6.366262 8.533820 4.247589 3.508970 7.357774 25 C 5.556957 7.742272 2.868594 4.831770 6.677859 26 C 3.992858 4.275977 4.420341 11.307732 4.589599 27 C 4.332891 4.332586 5.187227 11.481189 4.665212 28 C 5.394298 4.861648 6.538290 12.795618 5.475551 29 C 6.088056 5.318418 7.208674 13.880871 6.152637 30 C 5.851917 5.268483 6.681765 13.746978 6.095259 31 C 4.872712 4.765708 5.351097 12.525726 5.362309 32 H 2.099257 2.151351 6.395518 9.642674 1.080829 33 H 3.231591 2.148919 6.124023 12.222041 3.147913 34 H 3.269473 5.018951 1.924956 8.128850 4.392709 35 H 5.106467 6.100446 3.316523 10.930572 6.141479 36 H 6.957272 8.970588 3.348001 7.718691 8.264474 37 H 6.896423 9.101367 4.065467 5.635083 8.114694 38 H 8.057356 10.296629 5.827639 3.491537 9.115018 39 H 6.628329 8.683331 4.887840 3.491730 7.498084 40 H 5.170391 7.240990 2.525895 5.645145 6.261869 41 H 4.126274 4.413263 4.937611 10.680137 4.473329 42 H 7.024055 6.025122 8.283386 14.883356 6.960240 43 H 6.650897 5.945340 7.440629 14.656886 6.868446 44 H 3.262458 3.968519 4.036329 10.875266 4.124639 45 H 2.522423 4.196052 2.737164 9.113627 3.756030 46 H 5.646226 6.911353 3.002065 9.650249 6.644485 47 H 6.656710 7.875793 3.485782 10.574617 7.732856 48 H 6.075446 6.861867 4.184571 11.330475 6.939743 11 12 13 14 15 11 C 0.000000 12 C 2.522583 0.000000 13 C 3.346183 1.553514 0.000000 14 C 4.760265 2.549090 1.563752 0.000000 15 C 5.839234 3.921246 2.560328 1.535479 0.000000 16 C 5.442990 2.967887 2.521205 1.506519 2.487392 17 C 7.221123 4.775080 4.810297 3.917189 4.683563 18 C 6.668925 4.355363 4.256148 3.668761 4.359136 19 C 10.332091 8.892215 8.888705 8.908973 9.276137 20 C 7.373547 5.318995 5.261105 4.931198 5.494411 21 C 8.341170 6.338165 6.491328 6.137183 6.786488 22 C 9.212428 7.409935 7.553456 7.333693 7.901900 23 C 9.216993 7.603845 7.587388 7.527678 7.941581 24 C 8.350996 6.780872 6.569918 6.588975 6.878249 25 C 7.386624 5.595742 5.322473 5.229654 5.567194 26 C 3.218268 2.512486 1.526193 2.537973 3.003547 27 C 3.606298 3.567844 2.533183 3.629210 3.682525 28 C 4.237563 4.702574 3.806456 4.778917 4.685223 29 C 4.539334 5.064551 4.351097 5.133765 5.126280 30 C 4.231634 4.383574 3.849122 4.427539 4.658851 31 C 3.574617 3.107976 2.563012 3.125007 3.625066 32 H 3.131930 4.461692 5.201466 6.637021 7.616873 33 H 1.080535 2.854768 3.538972 4.812352 5.837957 34 H 4.376974 2.655920 1.924506 2.486980 3.074443 35 H 4.871819 2.749792 2.166298 1.092121 2.154420 36 H 8.145179 5.733197 5.869371 4.953880 5.683423 37 H 8.578442 6.487004 6.780346 6.303107 7.066610 38 H 10.039491 8.261886 8.509637 8.263062 8.882413 39 H 8.605670 7.244715 6.915025 7.064346 7.215253 40 H 6.855392 5.131193 4.620244 4.608418 4.788366 41 H 3.914117 3.808156 2.725625 3.871256 3.833424 42 H 5.362839 6.109145 5.433963 6.185402 6.094127 43 H 4.886114 5.066692 4.698444 5.102166 5.371880 44 H 2.733360 1.090349 2.190460 2.807529 4.226659 45 H 3.308934 1.090272 2.180256 2.761849 4.198492 46 H 6.024039 4.220655 2.781988 2.169636 1.092034 47 H 6.795107 4.715024 3.510793 2.171313 1.092348 48 H 5.800769 4.242560 2.825225 2.173928 1.092260 16 17 18 19 20 16 C 0.000000 17 C 2.431276 0.000000 18 C 2.226470 1.366003 0.000000 19 C 7.734661 6.613453 5.702026 0.000000 20 C 3.596475 2.537480 1.474661 4.227446 0.000000 21 C 4.716679 3.034873 2.503465 3.719468 1.400181 22 C 5.972738 4.411729 3.775442 2.453380 2.420866 23 C 6.316174 5.202492 4.266569 1.435464 2.791982 24 C 5.538432 4.939168 3.764752 2.453715 2.420987 25 C 4.155843 3.756404 2.486788 3.719992 1.399812 26 C 3.866594 6.243180 5.748444 10.258622 6.749455 27 C 4.882240 7.240941 6.554859 10.498028 7.363912 28 C 6.137910 8.534814 7.908897 11.833852 8.745426 29 C 6.585767 8.991529 8.551296 12.879526 9.539189 30 C 5.874172 8.214287 7.955328 12.694015 9.079912 31 C 4.527771 6.848482 6.598226 11.451318 7.747348 32 H 6.813264 8.023080 7.121238 8.900697 7.202026 33 H 5.697276 7.608912 7.193622 11.236738 8.050536 34 H 2.451886 4.194329 3.174556 7.071813 3.771674 35 H 2.120203 4.267681 4.329266 9.789956 5.699182 36 H 3.489684 1.079793 2.208843 6.611235 2.940103 37 H 4.822581 2.753829 2.729148 4.584623 2.161086 38 H 6.859337 5.077367 4.648632 2.675116 3.403675 39 H 6.179983 5.875452 4.633359 2.675648 3.403967 40 H 3.778821 4.022735 2.686506 4.593451 2.150932 41 H 4.904323 7.143636 6.283519 9.740131 6.905476 42 H 7.650943 10.059320 9.629134 13.898197 10.611092 43 H 6.517812 8.773462 8.654944 13.585891 9.854618 44 H 3.355652 5.095251 4.950834 9.788086 6.059321 45 H 2.579410 3.931308 3.509168 8.030145 4.423561 46 H 2.771974 4.805552 4.202035 8.589525 5.102259 47 H 2.696847 4.500009 4.415611 9.466908 5.610417 48 H 3.440226 5.716038 5.412054 10.248916 6.537950 21 22 23 24 25 21 C 0.000000 22 C 1.385662 0.000000 23 C 2.407490 1.399544 0.000000 24 C 2.789224 2.426690 1.399108 0.000000 25 C 2.414312 2.789114 2.407434 1.386115 0.000000 26 C 8.005356 9.041986 8.997817 7.904949 6.702851 27 C 8.678329 9.580617 9.337339 8.131988 7.056934 28 C 10.061535 10.963914 10.697836 9.472318 8.421677 29 C 10.817886 11.819971 11.680726 10.510627 9.378455 30 C 10.293455 11.396120 11.419450 10.343434 9.121598 31 C 8.936977 10.064093 10.147616 9.122253 7.868010 32 H 7.959057 8.393276 8.119229 7.371801 6.883018 33 H 9.046827 10.005651 10.069018 9.185230 8.137518 34 H 5.090717 5.977623 5.817945 4.709397 3.526934 35 H 6.793358 8.061486 8.385598 7.534732 6.162519 36 H 2.943023 4.262294 5.272239 5.281286 4.281021 37 H 1.084395 2.133449 3.385549 3.873387 3.401900 38 H 2.146952 1.083842 2.157429 3.408416 3.872930 39 H 3.873175 3.408520 2.156990 1.083958 2.147681 40 H 3.395623 3.872662 3.390596 2.142370 1.083565 41 H 8.238559 9.025889 8.650681 7.392602 6.419426 42 H 11.895897 12.886837 12.719590 11.529838 10.419587 43 H 11.021199 12.176044 12.282697 11.252985 9.998391 44 H 6.995960 8.148557 8.469462 7.718271 6.494079 45 H 5.341182 6.428778 6.724761 6.025078 4.852436 46 H 6.461098 7.448177 7.318176 6.158408 4.926995 47 H 6.815980 7.973512 8.115933 7.143302 5.826936 48 H 7.843579 8.945722 8.937315 7.823953 6.541918 26 27 28 29 30 26 C 0.000000 27 C 1.393712 0.000000 28 C 2.405773 1.385309 0.000000 29 C 2.825306 2.428934 1.384911 0.000000 30 C 2.443122 2.785974 2.380664 1.390402 0.000000 31 C 1.394952 2.378929 2.720414 2.394081 1.384327 32 H 5.559869 5.493171 6.270102 7.037073 7.090303 33 H 3.049945 3.544469 3.919059 3.900015 3.445299 34 H 3.196756 3.609401 4.993736 5.877164 5.634978 35 H 2.758167 4.039914 4.998420 5.055477 4.099198 36 H 7.296890 8.316171 9.605013 10.031385 9.209684 37 H 8.303867 9.117561 10.486401 11.128389 10.479622 38 H 10.013139 10.596553 11.980729 12.806690 12.337147 39 H 8.132368 8.174999 9.462257 10.593329 10.567741 40 H 5.898969 6.138295 7.481249 8.486848 8.320975 41 H 2.146078 1.081636 2.145914 3.402858 3.867501 42 H 3.908296 3.404971 2.147775 1.083170 2.162168 43 H 3.410257 3.868867 3.377176 2.162162 1.083384 44 H 2.753301 3.993556 4.929172 4.988621 4.059904 45 H 3.461244 4.468844 5.689805 6.121689 5.431199 46 H 3.332400 3.678556 4.770790 5.476102 5.248198 47 H 4.010238 4.743295 5.667168 5.990283 5.425673 48 H 2.669166 3.206611 3.957383 4.271322 3.875710 31 32 33 34 35 31 C 0.000000 32 H 6.399259 0.000000 33 H 2.982958 4.162820 0.000000 34 H 4.434728 5.028916 4.941505 0.000000 35 H 2.823558 7.125624 4.716555 3.490038 0.000000 36 H 7.846226 8.837307 8.537807 5.234635 5.212808 37 H 9.100962 8.415625 9.217653 5.620944 6.806255 38 H 10.990479 9.138867 10.836868 6.998180 8.928268 39 H 9.423038 7.421258 9.466428 4.996584 8.072310 40 H 7.125432 6.531464 7.566361 2.753250 5.624071 41 H 3.367058 5.155992 4.128086 3.170133 4.522564 42 H 3.386777 7.795419 4.662056 6.930631 6.062723 43 H 2.135671 7.882546 3.960648 6.556530 4.571969 44 H 2.822396 5.160616 2.695858 3.633925 2.562121 45 H 4.114039 4.605229 3.796594 2.539787 3.070529 46 H 4.258917 7.391655 6.180476 2.646621 3.061449 47 H 4.432765 8.587410 6.757625 3.887225 2.512361 48 H 3.076883 7.834678 5.640775 3.742117 2.473662 36 37 38 39 40 36 H 0.000000 37 H 2.337440 0.000000 38 H 4.727465 2.457525 0.000000 39 H 6.291515 4.957305 4.303325 0.000000 40 H 4.747056 4.298051 4.956486 2.472095 0.000000 41 H 8.219392 8.789307 10.064121 7.333138 5.456141 42 H 11.095289 12.211468 13.878060 11.571773 9.508258 43 H 9.719830 11.123687 13.085329 11.529657 9.239237 44 H 5.985445 6.998816 8.944415 8.243581 6.077368 45 H 4.837001 5.446461 7.240472 6.600128 4.562978 46 H 5.816329 6.898782 8.475230 6.379525 4.039371 47 H 5.391884 7.006662 8.907540 7.554143 5.155794 48 H 6.713769 8.125382 9.936293 8.084972 5.699428 41 42 43 44 45 41 H 0.000000 42 H 4.287905 0.000000 43 H 4.950481 2.518313 0.000000 44 H 4.476455 5.985583 4.539716 0.000000 45 H 4.538256 7.176879 6.087934 1.771936 0.000000 46 H 3.518259 6.435961 6.082622 4.762112 4.411214 47 H 4.912184 6.909744 6.006106 4.906320 4.852580 48 H 3.564694 5.172499 4.573766 4.424274 4.756323 46 47 48 46 H 0.000000 47 H 1.775914 0.000000 48 H 1.774737 1.771111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318850 0.0729643 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4524894421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4100338955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000092 0.000481 -0.000636 Rot= 1.000000 -0.000018 0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3081 1616. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775702 A.U. after 7 cycles NFock= 7 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 -0.000017826 0.000004432 -0.000017359 2 9 0.000032757 -0.000014043 -0.000013272 3 9 -0.000014700 -0.000004286 0.000002320 4 8 0.000029054 0.000008541 0.000035701 5 7 -0.000036247 0.000032452 0.000030591 6 7 0.000040941 -0.000006102 -0.000048989 7 7 -0.000029814 -0.000030626 -0.000010610 8 7 0.000032349 -0.000053463 0.000037004 9 7 -0.000067064 0.000040479 -0.000033858 10 6 0.000040037 0.000034437 0.000062799 11 6 -0.000004986 0.000012842 -0.000041671 12 6 -0.000015379 -0.000027184 -0.000030236 13 6 -0.000027319 -0.000035928 -0.000016099 14 6 -0.000049776 0.000032256 0.000022961 15 6 -0.000030037 -0.000005524 -0.000003547 16 6 -0.000048298 0.000049216 -0.000056241 17 6 0.000023038 -0.000000781 -0.000004677 18 6 0.000003121 -0.000004141 0.000025948 19 6 0.000070040 -0.000043165 -0.000010052 20 6 -0.000035296 0.000031565 -0.000018821 21 6 -0.000010656 -0.000009872 0.000100493 22 6 -0.000116700 0.000052070 -0.000001624 23 6 0.000114854 -0.000050439 0.000061356 24 6 -0.000012552 -0.000004699 -0.000043641 25 6 0.000071366 -0.000047376 -0.000037112 26 6 -0.000042092 0.000054543 -0.000009396 27 6 0.000029619 -0.000009434 -0.000019811 28 6 0.000019883 -0.000014953 -0.000007437 29 6 -0.000012138 0.000018551 -0.000008799 30 6 0.000008170 -0.000008849 0.000017604 31 6 -0.000014228 -0.000000697 0.000021074 32 1 0.000026034 -0.000009114 -0.000007463 33 1 0.000030067 -0.000014137 0.000031470 34 1 0.000014514 0.000012140 -0.000030021 35 1 -0.000000972 -0.000022111 0.000020384 36 1 0.000006958 0.000005653 -0.000003084 37 1 0.000006398 0.000006376 0.000001337 38 1 -0.000025468 0.000003593 0.000006158 39 1 0.000009158 -0.000000543 -0.000019237 40 1 0.000001777 0.000011292 -0.000006386 41 1 -0.000003139 0.000000214 0.000009062 42 1 0.000006011 -0.000002897 0.000006944 43 1 -0.000002450 -0.000001902 0.000007152 44 1 -0.000006541 -0.000008724 -0.000003530 45 1 -0.000006677 0.000017806 0.000024943 46 1 0.000004189 0.000005647 0.000001122 47 1 0.000002314 -0.000001453 -0.000010731 48 1 0.000007704 -0.000001665 -0.000012724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116700 RMS 0.000030812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000142543 RMS 0.000019565 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 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 2.41D-07 DEPred=-5.85D-09 R=-4.12D+01 Trust test=-4.12D+01 RLast= 5.26D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00128 0.00204 0.00240 0.00370 0.00459 Eigenvalues --- 0.00709 0.00772 0.00879 0.01245 0.01403 Eigenvalues --- 0.01452 0.01580 0.01783 0.01853 0.01944 Eigenvalues --- 0.01960 0.01992 0.02043 0.02113 0.02133 Eigenvalues --- 0.02146 0.02181 0.02192 0.02227 0.02336 Eigenvalues --- 0.02401 0.02444 0.02623 0.02647 0.02806 Eigenvalues --- 0.03141 0.03533 0.03696 0.04244 0.04414 Eigenvalues --- 0.04424 0.04951 0.05148 0.05205 0.05342 Eigenvalues --- 0.05391 0.05568 0.05961 0.06646 0.06889 Eigenvalues --- 0.07244 0.07587 0.08312 0.08536 0.10565 Eigenvalues --- 0.10854 0.11822 0.12324 0.12873 0.13371 Eigenvalues --- 0.13629 0.14085 0.14308 0.14570 0.14867 Eigenvalues --- 0.15110 0.15455 0.15700 0.15839 0.16122 Eigenvalues --- 0.17537 0.17821 0.18490 0.19247 0.19417 Eigenvalues --- 0.19716 0.20229 0.20649 0.21125 0.21569 Eigenvalues --- 0.22041 0.22331 0.22512 0.22639 0.23379 Eigenvalues --- 0.23666 0.24167 0.24705 0.25244 0.25547 Eigenvalues --- 0.26884 0.27813 0.28004 0.28368 0.29540 Eigenvalues --- 0.29861 0.31064 0.32163 0.32467 0.32884 Eigenvalues --- 0.33795 0.34020 0.34285 0.34651 0.34879 Eigenvalues --- 0.34988 0.35178 0.35433 0.35446 0.35570 Eigenvalues --- 0.35652 0.35773 0.35814 0.36006 0.36200 Eigenvalues --- 0.36524 0.36881 0.37151 0.37780 0.38515 Eigenvalues --- 0.40301 0.40606 0.42184 0.42597 0.43353 Eigenvalues --- 0.43973 0.45326 0.45553 0.46158 0.47065 Eigenvalues --- 0.47508 0.48219 0.49024 0.49196 0.49931 Eigenvalues --- 0.50588 0.51112 0.51721 0.54254 0.57260 Eigenvalues --- 0.59348 0.62047 1.24472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-1.74436026D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00942 0.07836 0.81562 0.00848 0.08812 Iteration 1 RMS(Cart)= 0.00101428 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 -0.00001 -0.00001 0.00000 0.00000 3.27524 R2 3.24646 0.00002 0.00003 0.00000 0.00003 3.24649 R3 2.55982 -0.00004 -0.00010 0.00000 -0.00009 2.55973 R4 2.54170 -0.00001 -0.00003 0.00000 -0.00003 2.54167 R5 2.65423 0.00003 0.00003 0.00000 0.00003 2.65427 R6 1.84132 -0.00003 -0.00008 0.00000 -0.00008 1.84123 R7 2.55554 0.00005 0.00008 0.00000 0.00008 2.55562 R8 2.53997 0.00000 0.00003 0.00000 0.00003 2.54000 R9 2.73572 0.00006 0.00013 0.00000 0.00013 2.73585 R10 2.49456 0.00001 0.00000 0.00000 0.00000 2.49457 R11 2.56892 0.00001 0.00005 0.00000 0.00005 2.56896 R12 2.49753 0.00000 -0.00006 0.00000 -0.00006 2.49746 R13 2.46218 0.00008 0.00013 0.00000 0.00013 2.46230 R14 2.60715 0.00000 0.00002 0.00000 0.00001 2.60717 R15 2.19192 -0.00008 -0.00006 0.00000 -0.00006 2.19185 R16 2.04247 0.00002 0.00004 0.00000 0.00004 2.04251 R17 2.04192 -0.00004 -0.00011 0.00000 -0.00011 2.04180 R18 2.93572 0.00001 0.00007 0.00000 0.00006 2.93578 R19 2.06046 0.00000 0.00001 0.00000 0.00001 2.06047 R20 2.06032 0.00002 0.00007 0.00000 0.00007 2.06038 R21 2.95506 0.00004 0.00013 0.00000 0.00013 2.95519 R22 2.88409 0.00000 0.00004 0.00000 0.00004 2.88413 R23 2.90163 0.00002 0.00008 0.00000 0.00007 2.90171 R24 2.84691 -0.00001 -0.00006 0.00000 -0.00006 2.84685 R25 2.06381 -0.00002 -0.00005 0.00001 -0.00004 2.06377 R26 2.06364 0.00000 0.00002 0.00000 0.00001 2.06366 R27 2.06424 0.00000 -0.00002 0.00000 -0.00002 2.06422 R28 2.06407 0.00001 0.00003 0.00000 0.00003 2.06410 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58136 R30 2.04051 -0.00001 -0.00002 0.00000 -0.00002 2.04049 R31 2.78671 0.00001 0.00001 0.00000 0.00001 2.78672 R32 2.71263 -0.00002 -0.00011 -0.00001 -0.00012 2.71252 R33 2.64596 0.00007 0.00017 0.00000 0.00017 2.64613 R34 2.64526 0.00008 0.00014 0.00000 0.00014 2.64541 R35 2.61852 -0.00004 -0.00011 0.00000 -0.00012 2.61840 R36 2.04921 0.00000 -0.00001 0.00000 -0.00001 2.04920 R37 2.64475 0.00014 0.00032 0.00000 0.00031 2.64507 R38 2.04816 0.00001 0.00003 0.00000 0.00003 2.04820 R39 2.64393 0.00007 0.00011 0.00000 0.00011 2.64404 R40 2.61938 -0.00001 0.00000 0.00000 0.00000 2.61937 R41 2.04838 0.00001 0.00004 0.00000 0.00004 2.04843 R42 2.04764 0.00001 0.00001 0.00000 0.00001 2.04765 R43 2.63373 0.00003 0.00009 0.00000 0.00009 2.63382 R44 2.63608 -0.00005 -0.00012 0.00000 -0.00012 2.63596 R45 2.61785 0.00000 -0.00002 0.00000 -0.00002 2.61783 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61710 0.00001 0.00005 0.00000 0.00005 2.61715 R48 2.62748 0.00001 -0.00001 0.00000 -0.00002 2.62746 R49 2.04689 -0.00001 -0.00002 0.00000 -0.00002 2.04688 R50 2.61600 -0.00002 -0.00001 0.00000 -0.00001 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56338 0.00000 -0.00002 0.00000 -0.00002 1.56336 A2 1.86035 0.00002 0.00007 0.00000 0.00007 1.86042 A3 1.91289 -0.00003 -0.00009 0.00000 -0.00009 1.91280 A4 2.11305 0.00004 0.00016 0.00000 0.00016 2.11321 A5 2.25544 0.00000 -0.00012 0.00000 -0.00012 2.25532 A6 1.78834 0.00004 0.00010 0.00000 0.00009 1.78844 A7 1.78566 0.00004 0.00007 0.00000 0.00007 1.78573 A8 1.95758 0.00001 0.00003 0.00000 0.00003 1.95761 A9 2.00897 -0.00005 -0.00011 0.00000 -0.00011 2.00887 A10 2.12269 0.00003 0.00010 0.00000 0.00010 2.12279 A11 2.15149 0.00002 0.00002 0.00000 0.00001 2.15151 A12 1.92890 0.00001 0.00003 0.00000 0.00003 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20988 -0.00001 -0.00003 0.00000 -0.00003 2.20985 A15 1.95446 -0.00001 0.00003 0.00000 0.00003 1.95449 A16 1.90053 0.00001 -0.00008 0.00000 -0.00008 1.90045 A17 1.86041 -0.00001 0.00005 0.00000 0.00005 1.86046 A18 1.93156 -0.00001 -0.00015 0.00001 -0.00015 1.93142 A19 1.91761 0.00002 0.00027 -0.00001 0.00027 1.91787 A20 1.89714 -0.00001 -0.00012 0.00000 -0.00011 1.89703 A21 1.91350 -0.00002 -0.00005 -0.00001 -0.00006 1.91344 A22 1.92931 0.00002 0.00015 0.00000 0.00015 1.92946 A23 1.86982 -0.00001 -0.00010 0.00000 -0.00009 1.86972 A24 1.91491 0.00001 0.00003 0.00001 0.00003 1.91495 A25 1.90824 0.00000 -0.00011 0.00000 -0.00010 1.90813 A26 1.92750 0.00000 0.00007 0.00000 0.00007 1.92756 A27 1.94431 -0.00002 -0.00011 -0.00001 -0.00011 1.94419 A28 1.92666 0.00000 -0.00006 0.00000 -0.00006 1.92660 A29 1.88474 0.00002 0.00015 0.00000 0.00015 1.88489 A30 1.91469 0.00002 0.00013 0.00000 0.00013 1.91482 A31 1.90215 0.00000 0.00001 0.00001 0.00002 1.90217 A32 1.89010 -0.00001 -0.00013 0.00000 -0.00013 1.88997 A33 1.92307 -0.00001 -0.00012 -0.00001 -0.00013 1.92294 A34 1.92506 0.00002 0.00015 0.00001 0.00016 1.92521 A35 1.92876 0.00001 0.00003 0.00001 0.00004 1.92880 A36 1.89859 0.00000 0.00003 0.00000 0.00003 1.89862 A37 1.89685 0.00000 -0.00012 0.00000 -0.00012 1.89674 A38 1.89077 -0.00001 0.00002 0.00000 0.00001 1.89079 A39 1.98482 -0.00001 -0.00003 0.00000 -0.00002 1.98480 A40 2.14662 0.00000 -0.00007 -0.00001 -0.00007 2.14654 A41 2.15165 0.00002 0.00010 0.00000 0.00010 2.15175 A42 1.92587 0.00003 0.00007 0.00000 0.00008 1.92595 A43 2.10973 -0.00001 -0.00006 0.00000 -0.00007 2.10966 A44 2.24737 -0.00002 -0.00001 0.00000 -0.00001 2.24736 A45 1.99301 -0.00002 -0.00007 0.00000 -0.00007 1.99295 A46 2.08172 0.00001 0.00003 0.00001 0.00004 2.08176 A47 2.20840 0.00000 0.00003 -0.00001 0.00003 2.20843 A48 2.11335 -0.00001 -0.00001 0.00000 -0.00001 2.11334 A49 2.09042 -0.00001 0.00001 0.00000 0.00001 2.09043 A50 2.07942 0.00001 0.00000 0.00000 0.00000 2.07941 A51 2.10629 -0.00001 -0.00001 0.00000 -0.00001 2.10629 A52 2.10031 0.00000 0.00002 0.00000 0.00002 2.10033 A53 2.07644 0.00000 -0.00002 0.00000 -0.00002 2.07642 A54 2.08784 0.00001 0.00006 0.00000 0.00006 2.08790 A55 2.09932 -0.00003 -0.00018 0.00000 -0.00018 2.09914 A56 2.09599 0.00002 0.00012 0.00000 0.00011 2.09610 A57 2.09175 0.00003 0.00010 0.00000 0.00010 2.09185 A58 2.09275 -0.00001 0.00002 0.00000 0.00002 2.09277 A59 2.09867 -0.00002 -0.00012 0.00000 -0.00012 2.09855 A60 2.08774 0.00000 0.00007 0.00000 0.00008 2.08781 A61 2.09575 0.00001 0.00006 0.00000 0.00006 2.09581 A62 2.09969 -0.00002 -0.00013 0.00000 -0.00013 2.09956 A63 2.10637 0.00000 -0.00001 0.00000 -0.00002 2.10635 A64 2.08533 0.00000 -0.00003 0.00000 -0.00003 2.08530 A65 2.09147 0.00001 0.00005 0.00000 0.00005 2.09151 A66 2.09936 -0.00002 -0.00006 0.00000 -0.00006 2.09930 A67 2.13973 0.00001 0.00001 0.00000 0.00001 2.13973 A68 2.04369 0.00001 0.00006 0.00000 0.00006 2.04374 A69 2.09305 0.00000 -0.00003 0.00000 -0.00003 2.09302 A70 2.08896 -0.00001 -0.00008 0.00000 -0.00008 2.08888 A71 2.10116 0.00001 0.00010 0.00000 0.00011 2.10127 A72 2.06879 0.00001 0.00004 0.00000 0.00004 2.06883 A73 2.07605 0.00001 0.00000 0.00000 0.00000 2.07605 A74 2.13834 -0.00001 -0.00004 0.00000 -0.00003 2.13831 A75 2.06195 0.00000 0.00001 0.00000 0.00001 2.06195 A76 2.10273 -0.00001 -0.00007 0.00000 -0.00007 2.10266 A77 2.11851 0.00001 0.00007 0.00000 0.00007 2.11857 A78 2.08163 0.00001 0.00003 0.00000 0.00003 2.08166 A79 2.11820 0.00000 0.00003 0.00000 0.00003 2.11823 A80 2.08336 -0.00001 -0.00007 0.00000 -0.00007 2.08330 A81 2.08375 -0.00001 -0.00002 0.00000 -0.00002 2.08373 A82 2.05167 0.00001 0.00006 0.00000 0.00006 2.05173 A83 2.14772 0.00000 -0.00004 0.00000 -0.00004 2.14768 A84 3.14213 -0.00005 -0.00056 0.00001 -0.00055 3.14158 A85 3.14203 -0.00001 -0.00021 0.00000 -0.00021 3.14181 D1 0.00011 0.00001 0.00017 0.00001 0.00018 0.00029 D2 3.12721 0.00001 0.00037 0.00000 0.00037 3.12758 D3 0.00812 0.00000 -0.00006 -0.00001 -0.00007 0.00805 D4 -3.11296 -0.00001 -0.00020 -0.00001 -0.00020 -3.11317 D5 1.26597 0.00001 0.00012 -0.00002 0.00011 1.26608 D6 -0.84724 0.00000 0.00003 -0.00002 0.00001 -0.84723 D7 -2.94825 -0.00001 -0.00009 -0.00002 -0.00010 -2.94835 D8 0.00471 0.00001 0.00032 0.00000 0.00031 0.00503 D9 3.08735 0.00000 -0.00058 0.00001 -0.00057 3.08678 D10 -0.00577 -0.00001 -0.00024 0.00000 -0.00023 -0.00600 D11 -3.13982 -0.00001 -0.00013 -0.00001 -0.00014 -3.13996 D12 -3.08216 0.00001 0.00074 -0.00001 0.00073 -3.08143 D13 0.06698 0.00001 0.00085 -0.00002 0.00083 0.06780 D14 -1.58323 0.00001 0.00161 0.00000 0.00161 -1.58162 D15 2.55814 0.00002 0.00184 -0.00001 0.00183 2.55998 D16 0.51436 0.00002 0.00200 -0.00001 0.00198 0.51635 D17 1.48665 -0.00001 0.00053 0.00001 0.00054 1.48718 D18 -0.65517 0.00000 0.00076 0.00000 0.00076 -0.65441 D19 -2.69895 0.00000 0.00091 0.00000 0.00091 -2.69804 D20 -0.00231 -0.00002 -0.00031 0.00000 -0.00031 -0.00261 D21 3.13173 0.00001 0.00026 0.00000 0.00026 3.13199 D22 -0.00099 0.00001 0.00017 0.00000 0.00017 -0.00081 D23 -3.13488 -0.00002 -0.00041 0.00001 -0.00040 -3.13529 D24 0.00400 0.00000 0.00004 0.00000 0.00004 0.00405 D25 3.13770 0.00000 -0.00006 0.00001 -0.00005 3.13765 D26 -0.00832 -0.00001 -0.00023 0.00000 -0.00024 -0.00855 D27 -3.13538 -0.00001 -0.00043 0.00001 -0.00042 -3.13580 D28 0.01498 0.00001 0.00018 0.00000 0.00018 0.01516 D29 -3.13658 0.00001 0.00032 0.00000 0.00032 -3.13626 D30 0.95374 -0.00002 0.00003 -0.00001 0.00002 0.95376 D31 3.07562 0.00001 0.00020 -0.00001 0.00019 3.07581 D32 -1.09127 0.00001 0.00024 -0.00001 0.00022 -1.09105 D33 3.07784 -0.00001 -0.00016 -0.00001 -0.00018 3.07767 D34 -1.08346 0.00001 0.00001 -0.00001 -0.00001 -1.08347 D35 1.03282 0.00001 0.00004 -0.00001 0.00003 1.03286 D36 -1.11015 -0.00002 -0.00023 -0.00001 -0.00024 -1.11039 D37 1.01173 0.00001 -0.00006 -0.00001 -0.00007 1.01166 D38 3.12801 0.00001 -0.00002 -0.00001 -0.00003 3.12799 D39 -1.04245 -0.00001 -0.00030 0.00002 -0.00028 -1.04273 D40 1.08930 0.00000 -0.00025 0.00001 -0.00024 1.08907 D41 -3.13065 0.00000 -0.00034 0.00001 -0.00033 -3.13098 D42 3.12837 -0.00001 -0.00035 0.00002 -0.00032 3.12804 D43 -1.02307 0.00000 -0.00030 0.00002 -0.00028 -1.02335 D44 1.04017 0.00000 -0.00039 0.00002 -0.00038 1.03979 D45 1.02371 -0.00001 -0.00028 0.00002 -0.00026 1.02345 D46 -3.12773 0.00000 -0.00023 0.00001 -0.00021 -3.12794 D47 -1.06449 0.00000 -0.00032 0.00001 -0.00031 -1.06480 D48 -0.02898 0.00002 0.00037 0.00003 0.00040 -0.02857 D49 -3.13854 0.00002 0.00013 0.00001 0.00014 -3.13840 D50 2.04340 -0.00001 0.00020 0.00002 0.00022 2.04362 D51 -1.06616 -0.00001 -0.00005 0.00000 -0.00004 -1.06620 D52 -2.13114 0.00000 0.00021 0.00003 0.00024 -2.13090 D53 1.04249 0.00000 -0.00004 0.00001 -0.00003 1.04246 D54 1.00682 -0.00001 0.00042 -0.00001 0.00041 1.00723 D55 3.10317 0.00000 0.00048 -0.00001 0.00046 3.10363 D56 -1.08975 0.00000 0.00062 -0.00001 0.00061 -1.08914 D57 -1.13184 0.00000 0.00048 0.00000 0.00047 -1.13136 D58 0.96452 0.00000 0.00054 -0.00001 0.00053 0.96504 D59 3.05478 0.00001 0.00068 0.00000 0.00068 3.05546 D60 3.08466 0.00000 0.00055 -0.00001 0.00054 3.08520 D61 -1.10217 0.00000 0.00061 -0.00001 0.00059 -1.10158 D62 0.98810 0.00001 0.00075 -0.00001 0.00074 0.98884 D63 2.36978 0.00001 -0.00012 0.00001 -0.00010 2.36967 D64 -0.78768 0.00001 0.00010 0.00000 0.00010 -0.78758 D65 -1.76432 -0.00001 -0.00020 0.00001 -0.00020 -1.76452 D66 1.36141 0.00000 0.00001 0.00000 0.00001 1.36142 D67 0.30982 0.00000 -0.00019 0.00001 -0.00017 0.30965 D68 -2.84763 0.00000 0.00003 0.00000 0.00003 -2.84760 D69 -0.01460 0.00000 -0.00005 0.00001 -0.00004 -0.01465 D70 3.13781 0.00000 -0.00020 0.00000 -0.00019 3.13762 D71 3.10441 0.00000 0.00010 0.00001 0.00010 3.10451 D72 -0.02636 0.00000 -0.00005 0.00000 -0.00005 -0.02641 D73 2.83060 0.00001 0.00124 0.00010 0.00134 2.83195 D74 -0.30872 0.00001 0.00123 0.00009 0.00131 -0.30740 D75 -0.32231 0.00001 0.00140 0.00010 0.00150 -0.32081 D76 2.82156 0.00001 0.00138 0.00009 0.00147 2.82303 D77 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D78 -0.02729 0.00000 -0.00009 -0.00001 -0.00010 -0.02739 D79 -0.01117 0.00000 0.00002 0.00000 0.00002 -0.01115 D80 3.11204 0.00000 -0.00008 0.00000 -0.00007 3.11197 D81 -3.13623 0.00000 -0.00010 0.00001 -0.00009 -3.13632 D82 -0.00150 0.00001 0.00020 0.00001 0.00020 -0.00130 D83 0.00759 0.00000 -0.00012 0.00000 -0.00011 0.00748 D84 -3.14087 0.00001 0.00018 0.00000 0.00018 -3.14069 D85 0.00716 0.00000 0.00013 -0.00001 0.00013 0.00728 D86 3.13911 0.00000 0.00012 0.00001 0.00013 3.13923 D87 -3.11631 0.00001 0.00023 -0.00001 0.00022 -3.11609 D88 0.01564 0.00000 0.00021 0.00001 0.00022 0.01586 D89 3.13816 -0.00001 -0.00027 0.00002 -0.00026 3.13790 D90 0.00053 -0.00001 -0.00019 0.00000 -0.00018 0.00034 D91 0.00619 0.00000 -0.00026 0.00000 -0.00026 0.00593 D92 -3.13144 0.00000 -0.00018 -0.00001 -0.00018 -3.13163 D93 3.14150 0.00000 0.00018 -0.00001 0.00017 -3.14152 D94 0.00330 0.00000 -0.00001 -0.00001 -0.00002 0.00329 D95 -0.00405 0.00000 0.00009 0.00000 0.00009 -0.00396 D96 3.14093 0.00000 -0.00009 0.00000 -0.00009 3.14084 D97 -0.00007 0.00000 0.00006 -0.00001 0.00006 -0.00001 D98 -3.13477 -0.00001 -0.00024 0.00000 -0.00023 -3.13501 D99 3.13813 0.00001 0.00025 -0.00001 0.00024 3.13837 D100 0.00342 0.00000 -0.00005 0.00000 -0.00005 0.00337 D101 -3.10950 0.00000 -0.00023 -0.00001 -0.00024 -3.10974 D102 0.02749 0.00000 -0.00018 -0.00001 -0.00019 0.02730 D103 0.00178 0.00000 0.00000 0.00000 0.00001 0.00179 D104 3.13877 0.00000 0.00005 0.00001 0.00006 3.13883 D105 -0.02207 0.00000 0.00004 0.00000 0.00005 -0.02202 D106 3.10876 0.00000 0.00006 0.00001 0.00008 3.10884 D107 -3.13259 0.00000 -0.00020 -0.00001 -0.00021 -3.13280 D108 -0.00176 0.00000 -0.00017 -0.00001 -0.00018 -0.00194 D109 3.13890 0.00001 0.00021 0.00000 0.00022 3.13912 D110 -0.00067 0.00000 0.00020 0.00000 0.00020 -0.00047 D111 0.00194 0.00000 0.00016 0.00000 0.00016 0.00211 D112 -3.13763 0.00000 0.00015 0.00000 0.00014 -3.13748 D113 -3.14015 -0.00001 -0.00024 -0.00001 -0.00025 -3.14040 D114 0.00086 0.00000 -0.00016 0.00000 -0.00016 0.00069 D115 -0.00059 0.00000 -0.00022 0.00000 -0.00023 -0.00081 D116 3.14042 0.00000 -0.00015 0.00000 -0.00014 3.14028 D117 0.00065 0.00000 0.00005 0.00000 0.00006 0.00070 D118 3.14100 0.00000 0.00015 0.00001 0.00016 3.14116 D119 -3.14035 0.00000 -0.00002 -0.00001 -0.00003 -3.14038 D120 0.00000 0.00000 0.00007 0.00000 0.00007 0.00007 D121 3.13156 0.00000 0.00017 0.00001 0.00018 3.13174 D122 0.00054 0.00000 0.00015 0.00000 0.00015 0.00069 D123 -0.00882 0.00000 0.00007 0.00001 0.00008 -0.00874 D124 -3.13983 0.00000 0.00005 0.00000 0.00005 -3.13979 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005126 0.000006 NO RMS Displacement 0.001014 0.000004 NO Predicted change in Energy=-2.430927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992843 7.928291 6.677955 2 9 0 -2.006139 10.812832 2.835766 3 9 0 2.412734 9.468064 0.000604 4 8 0 1.072944 8.393323 4.472241 5 7 0 1.117141 11.170483 5.083950 6 7 0 2.152930 10.907338 5.912693 7 7 0 2.697946 12.553031 4.460879 8 7 0 -0.511517 7.358189 6.486430 9 7 0 3.790052 4.280715 11.977678 10 6 0 3.071674 11.760955 5.500595 11 6 0 1.462190 12.146944 4.227151 12 6 0 -0.104705 10.396365 5.145724 13 6 0 -0.064385 9.169140 4.193987 14 6 0 -1.365312 8.319908 4.372657 15 6 0 -1.374321 7.104768 3.433952 16 6 0 -1.499569 7.859691 5.800831 17 6 0 -2.209189 7.235896 8.040999 18 6 0 -0.890973 7.007027 7.765548 19 6 0 2.997923 4.743178 11.267765 20 6 0 0.109643 6.428545 8.681393 21 6 0 -0.108266 6.397941 10.064267 22 6 0 0.832981 5.842855 10.916218 23 6 0 2.017505 5.315272 10.389204 24 6 0 2.251111 5.348024 9.010069 25 6 0 1.300386 5.901939 8.167092 26 6 0 0.062917 9.652263 2.751864 27 6 0 1.188388 9.324842 1.997758 28 6 0 1.313873 9.798799 0.702124 29 6 0 0.353869 10.599543 0.106095 30 6 0 -0.774618 10.932317 0.847022 31 6 0 -0.898519 10.457793 2.141556 32 1 0 4.043340 11.818494 5.970477 33 1 0 0.791426 12.526640 3.469964 34 1 0 0.903450 7.945399 5.320751 35 1 0 -2.219729 8.957743 4.136400 36 1 0 -2.757676 7.022380 8.946264 37 1 0 -1.011320 6.825113 10.486072 38 1 0 0.658465 5.824642 11.985779 39 1 0 3.169645 4.939341 8.604741 40 1 0 1.475039 5.923558 7.097911 41 1 0 1.961420 8.704508 2.430818 42 1 0 0.486460 10.952843 -0.909205 43 1 0 -1.557712 11.555736 0.432500 44 1 0 -0.946320 11.045147 4.901512 45 1 0 -0.209520 10.061766 6.178114 46 1 0 -0.495455 6.482392 3.615047 47 1 0 -2.271196 6.503828 3.600358 48 1 0 -1.365530 7.427208 2.390389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904751 0.000000 3 F 8.728012 5.419684 0.000000 4 O 4.648877 4.244152 4.790161 0.000000 5 N 5.472169 3.864857 5.515178 2.844074 0.000000 6 N 5.994942 5.174385 6.090304 3.092174 1.352375 7 N 7.660857 5.272352 5.430692 4.465863 2.190571 8 N 2.553170 5.243644 7.420833 2.763870 4.376422 9 N 9.348772 12.642742 13.124629 8.979298 10.106277 10 C 7.270066 5.812438 5.995119 4.048874 2.083854 11 C 6.606875 3.968011 5.093489 3.781700 1.344113 12 C 4.096396 3.020728 5.802715 2.419217 1.447752 13 C 4.035551 2.883902 4.879543 1.404577 2.488657 14 C 2.848969 2.997892 5.891243 2.441393 3.846334 15 C 3.717709 3.808774 5.631593 2.954239 5.045782 16 C 1.733182 4.215361 7.178831 2.944103 4.280472 17 C 1.717968 6.319031 9.539010 4.984784 5.940505 18 C 2.539576 6.326965 8.790081 4.077334 5.343955 19 C 8.191494 11.531692 12.231758 7.950361 9.115216 20 C 3.986028 7.607224 9.481508 4.743971 6.036772 21 C 4.704239 8.680116 10.819354 6.053723 7.005879 22 C 6.078556 9.902271 11.609840 6.934501 7.904411 23 C 6.760534 10.171887 11.194860 6.736248 7.952350 24 C 6.292502 9.279564 9.908144 5.590510 7.113461 25 C 4.975485 7.966995 8.980317 4.462135 6.107119 26 C 5.265354 2.373805 3.622844 2.358980 2.975736 27 C 6.429409 3.622343 2.346947 2.646530 3.596671 28 C 7.599814 4.074698 1.344995 4.030781 4.595717 29 C 7.843814 3.614724 2.351658 4.944462 5.068293 30 C 6.924195 2.342226 3.608278 4.796060 4.646185 31 C 5.600312 1.354548 4.065420 3.685214 3.637100 32 H 8.071064 6.887232 6.619878 4.774909 3.125458 33 H 6.764371 3.341513 4.901019 4.262408 2.133120 34 H 4.125942 4.781530 5.735888 0.974338 3.240819 35 H 2.849031 2.275659 6.230967 3.357537 4.114459 36 H 2.453814 7.229836 10.617879 6.047315 6.865744 37 H 4.432289 8.684397 11.342591 6.555120 7.252277 38 H 6.777196 10.756621 12.648969 7.951300 8.742062 39 H 7.114955 9.724592 9.752611 5.779593 7.445527 40 H 4.915007 7.361350 7.988401 3.627059 5.631550 41 H 6.571561 4.511157 2.587014 2.248029 3.719267 42 H 8.877977 4.500829 2.596701 5.987911 6.030177 43 H 7.363673 2.555128 4.506590 5.765477 5.379521 44 H 4.130230 2.333344 6.147303 3.360635 2.075299 45 H 3.542379 3.868233 6.737234 2.708951 2.046089 46 H 4.208204 4.652113 5.516883 2.616547 5.170720 47 H 3.467200 4.384333 6.609397 3.938737 5.954792 48 H 4.613292 3.474361 4.914412 3.348678 5.237464 6 7 8 9 10 6 N 0.000000 7 N 2.261219 0.000000 8 N 4.474920 6.433498 0.000000 9 N 9.131064 11.230590 7.624182 0.000000 10 C 1.320067 1.359436 5.761552 9.920819 0.000000 11 C 2.203360 1.321601 5.650844 11.285706 2.088321 12 C 2.438494 3.602093 3.345669 9.962224 3.475259 13 C 3.300268 4.376348 2.955464 9.966907 4.273125 14 C 4.630824 5.868320 2.474249 10.036394 5.727119 15 C 5.748495 6.879063 3.182181 10.375032 6.761507 16 C 4.758299 6.437550 1.302995 8.884964 6.017164 17 C 6.085824 8.072742 2.305153 7.760247 7.403873 18 C 5.283071 7.386429 1.379653 6.861983 6.590327 19 C 8.208999 10.364240 6.481945 1.159878 9.083770 20 C 5.648035 7.875365 2.463319 5.387400 6.879367 21 C 6.533241 8.783958 3.726339 4.831219 7.726645 22 C 7.240615 9.496102 4.871030 3.508739 8.328543 23 C 7.164404 9.380468 5.079479 2.595281 8.158223 24 C 6.364695 8.532696 4.247544 3.509158 7.356318 25 C 5.555463 7.741202 2.868498 4.831911 6.676506 26 C 3.991768 4.275344 4.420378 11.307551 4.588543 27 C 4.331437 4.332082 5.187059 11.480882 4.663827 28 C 5.392857 4.861038 6.538106 12.795266 5.474052 29 C 6.086702 5.317420 7.208602 13.880541 6.151095 30 C 5.850828 5.267388 6.681806 13.746691 6.093960 31 C 4.871849 4.764855 5.351192 12.525506 5.361326 32 H 2.099332 2.151399 6.395878 9.642028 1.080849 33 H 3.231526 2.148821 6.124509 12.221629 3.147899 34 H 3.268742 5.018951 1.925034 8.128779 4.392267 35 H 5.106494 6.100403 3.316504 10.930585 6.141496 36 H 6.957694 8.970540 3.347952 7.718739 8.264868 37 H 6.898756 9.103332 4.065847 5.634893 8.117165 38 H 8.059131 10.298292 5.827818 3.491506 9.117072 39 H 6.625543 8.681150 4.887639 3.492191 7.495314 40 H 5.167431 7.238739 2.525566 5.645382 6.259063 41 H 4.124633 4.413021 4.937204 10.679718 4.471920 42 H 7.022641 6.024042 8.283292 14.882969 6.958586 43 H 6.649948 5.944162 7.440699 14.656590 6.867235 44 H 3.262947 3.968444 4.036666 10.874873 4.124991 45 H 2.523214 4.196267 2.737808 9.113291 3.756662 46 H 5.645642 6.911288 3.002019 9.651246 6.644015 47 H 6.656627 7.875641 3.486519 10.576410 7.732693 48 H 6.074330 6.860964 4.184693 11.331220 6.938553 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346468 1.553547 0.000000 14 C 4.760477 2.549202 1.563819 0.000000 15 C 5.839392 3.921314 2.560316 1.535518 0.000000 16 C 5.443255 2.968084 2.521182 1.506489 2.487512 17 C 7.221001 4.774939 4.810106 3.917135 4.683918 18 C 6.669061 4.355376 4.256057 3.668837 4.359576 19 C 10.331721 8.891805 8.888487 8.909171 9.276974 20 C 7.373583 5.318881 5.260984 4.931324 5.495004 21 C 8.342020 6.338728 6.491661 6.137471 6.787016 22 C 9.213092 7.410284 7.553663 7.333927 7.902463 23 C 9.216887 7.603641 7.587310 7.527957 7.942438 24 C 8.350090 6.780028 6.569406 6.589097 6.879171 25 C 7.385757 5.594892 5.321914 5.229748 5.568076 26 C 3.218364 2.512439 1.526215 2.538106 3.003437 27 C 3.606857 3.567904 2.533200 3.629245 3.682236 28 C 4.238112 4.702662 3.806465 4.778908 4.684771 29 C 4.539375 5.064527 4.351075 5.133797 5.125888 30 C 4.231300 4.383476 3.849077 4.427606 4.658539 31 C 3.574337 3.107884 2.562983 3.125102 3.624839 32 H 3.131996 4.461945 5.200808 6.636765 7.616051 33 H 1.080475 2.854697 3.539693 4.812792 5.838532 34 H 4.377343 2.655983 1.924538 2.487252 3.074885 35 H 4.871937 2.749853 2.166451 1.092098 2.154452 36 H 8.144842 5.732899 5.869117 4.953801 5.683841 37 H 8.579874 6.488075 6.780965 6.303457 7.066992 38 H 10.040607 8.262532 8.510006 8.263272 8.882832 39 H 8.603966 7.243292 6.914109 7.064319 7.216215 40 H 6.853609 5.129584 4.619135 4.608373 4.789437 41 H 3.914896 3.808145 2.725534 3.871150 3.833095 42 H 5.362843 6.109117 5.433930 6.185424 6.093702 43 H 4.885562 5.066542 4.698367 5.102199 5.371542 44 H 2.733064 1.090354 2.190388 2.807519 4.226524 45 H 3.308903 1.090308 2.180506 2.762173 4.198932 46 H 6.024467 4.220763 2.782015 2.169583 1.092041 47 H 6.795278 4.715260 3.510883 2.171456 1.092339 48 H 5.800483 4.242339 2.824937 2.174006 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431262 0.000000 18 C 2.226552 1.365998 0.000000 19 C 7.734820 6.613597 5.702109 0.000000 20 C 3.596578 2.537499 1.474668 4.227522 0.000000 21 C 4.716919 3.034742 2.503543 3.719551 1.400272 22 C 5.972905 4.411603 3.775452 2.453538 2.420887 23 C 6.316410 5.202672 4.266714 1.435402 2.792120 24 C 5.538527 4.939376 3.764813 2.453723 2.421041 25 C 4.155927 3.756655 2.486867 3.720017 1.399888 26 C 3.866637 6.243097 5.748409 10.258360 6.749360 27 C 4.882125 7.240718 6.554647 10.497575 7.363640 28 C 6.137786 8.534608 7.908685 11.833347 8.745142 29 C 6.585746 8.991446 8.551200 12.879088 9.539004 30 C 5.874250 8.214307 7.955340 12.693675 9.079826 31 C 4.527880 6.848497 6.598267 11.451060 7.747303 32 H 6.813570 8.023802 7.121793 8.900238 7.202401 33 H 5.697544 7.608550 7.193652 11.236396 8.050501 34 H 2.452004 4.194242 3.174511 7.071634 3.771589 35 H 2.120066 4.267407 4.329157 9.789934 5.699103 36 H 3.489652 1.079783 2.208825 6.611432 2.940122 37 H 4.822885 2.753546 2.729254 4.584705 2.161178 38 H 6.859454 5.077043 4.648564 2.675476 3.403656 39 H 6.179960 5.875697 4.633377 2.675755 3.404000 40 H 3.778799 4.023082 2.686570 4.593490 2.150985 41 H 4.903994 7.143175 6.283067 9.739512 6.904982 42 H 7.650915 10.059244 9.629025 13.897697 10.610883 43 H 6.517907 8.773523 8.654992 13.585570 9.854562 44 H 3.355889 5.095254 4.950977 9.787800 6.059337 45 H 2.579865 3.931229 3.509381 8.029920 4.423637 46 H 2.771796 4.805591 4.202182 8.590264 5.102637 47 H 2.697380 4.501007 4.416676 9.468507 5.611682 48 H 3.440368 5.716447 5.412402 10.249465 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407625 1.399708 0.000000 24 C 2.789323 2.426799 1.399164 0.000000 25 C 2.414454 2.789203 2.407534 1.386113 0.000000 26 C 8.005696 9.042194 8.997715 7.904417 6.702310 27 C 8.678515 9.580682 9.337047 8.131234 7.056167 28 C 10.061712 10.963962 10.697506 9.471524 8.420894 29 C 10.818143 11.820084 11.680477 10.509935 9.377796 30 C 10.293794 11.396302 11.419299 10.342857 9.121062 31 C 8.937352 10.064316 10.147533 9.121754 7.867534 32 H 7.960989 8.394940 8.119178 7.370087 6.881463 33 H 9.047388 10.006068 10.068912 9.184551 8.136874 34 H 5.091084 5.977868 5.817895 4.708886 3.526321 35 H 6.793414 8.061482 8.385660 7.534662 6.162437 36 H 2.942656 4.262020 5.272441 5.281618 4.281397 37 H 1.084390 2.133378 3.385673 3.873478 3.402044 38 H 2.146802 1.083858 2.157660 3.408598 3.873036 39 H 3.873297 3.408704 2.157095 1.083982 2.147617 40 H 3.395757 3.872754 3.390707 2.142400 1.083569 41 H 8.238532 9.025766 8.650201 7.391647 6.418427 42 H 11.896131 12.886920 12.719291 11.529093 10.418891 43 H 11.021555 12.176238 12.282570 11.252445 9.997903 44 H 6.996635 8.149014 8.469385 7.717578 6.493403 45 H 5.341915 6.429281 6.724740 6.024453 4.851805 46 H 6.461385 7.448547 7.318903 6.159276 4.927787 47 H 6.817008 7.974623 8.117515 7.145076 5.828681 48 H 7.844011 8.946139 8.937911 7.824530 6.542466 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385298 0.000000 29 C 2.825258 2.428924 1.384936 0.000000 30 C 2.443036 2.785958 2.380683 1.390394 0.000000 31 C 1.394889 2.378957 2.720463 2.394091 1.384320 32 H 5.558399 5.491043 6.267751 7.034843 7.088570 33 H 3.050973 3.546334 3.921098 3.901381 3.445894 34 H 3.196727 3.609202 4.993522 5.877003 5.634878 35 H 2.758582 4.040274 4.998797 5.055915 4.099670 36 H 7.296755 8.315918 9.604784 10.031271 9.209661 37 H 8.304502 9.118050 10.486895 11.128971 10.480288 38 H 10.013519 10.596829 11.981000 12.807004 12.337503 39 H 8.131394 8.173752 9.460950 10.592141 10.566701 40 H 5.897920 6.136975 7.479944 8.485714 8.319990 41 H 2.146072 1.081635 2.145967 3.402898 3.867486 42 H 3.908238 3.404927 2.147746 1.083160 2.162192 43 H 3.410146 3.868849 3.377207 2.162173 1.083382 44 H 2.753120 3.993521 4.929169 4.988494 4.059692 45 H 3.461373 4.469069 5.690021 6.121766 5.431182 46 H 3.332409 3.678379 4.770466 5.475859 5.248021 47 H 4.010072 4.742907 5.666509 5.989635 5.425138 48 H 2.668706 3.205880 3.956498 4.270601 3.875170 31 32 33 34 35 31 C 0.000000 32 H 6.397978 0.000000 33 H 2.983406 4.162810 0.000000 34 H 4.434693 5.028113 4.942240 0.000000 35 H 2.824031 7.125572 4.716802 3.490240 0.000000 36 H 7.846183 8.838090 8.537146 5.234515 5.212467 37 H 9.101651 8.418672 9.218627 5.621559 6.806372 38 H 10.990861 9.141526 10.837600 6.998587 8.928218 39 H 9.422104 7.417913 9.465145 4.995659 8.072111 40 H 7.124502 6.528211 7.565053 2.751881 5.623890 41 H 3.367037 5.153687 4.130062 3.169742 4.522737 42 H 3.386796 7.792996 4.663364 6.930438 6.063169 43 H 2.135623 7.880991 3.960719 6.556436 4.572386 44 H 2.822167 5.161149 2.695164 3.633985 2.562074 45 H 4.114044 4.606085 3.796257 2.540233 3.070571 46 H 4.258809 7.390717 6.181428 2.647027 3.061420 47 H 4.432402 8.586996 6.758027 3.887963 2.512307 48 H 3.076436 7.833026 5.641112 3.742167 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726864 2.457284 0.000000 39 H 6.291964 4.957419 4.303626 0.000000 40 H 4.747599 4.298188 4.956595 2.472025 0.000000 41 H 8.218909 8.789564 10.064224 7.331686 5.454540 42 H 11.095190 12.212037 13.878352 11.570517 9.507098 43 H 9.719847 11.124372 13.085685 11.528665 9.238329 44 H 5.985289 7.000016 8.945158 8.242325 6.076003 45 H 4.836696 5.447689 7.241243 6.598978 4.561637 46 H 5.816452 6.898881 8.475455 6.380518 4.040481 47 H 5.392984 7.007394 8.908395 7.556071 5.157893 48 H 6.714273 8.125766 9.936614 8.085510 5.700049 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518391 0.000000 44 H 4.476368 5.985467 4.539446 0.000000 45 H 4.538431 7.176942 6.087828 1.771898 0.000000 46 H 3.518016 6.435678 6.082419 4.762038 4.411688 47 H 4.911808 6.909021 6.005511 4.906310 4.853273 48 H 3.563948 5.171778 4.573292 4.423907 4.756481 46 47 48 46 H 0.000000 47 H 1.775931 0.000000 48 H 1.774682 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318856 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4657325510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4232758998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000104 -0.000466 0.000629 Rot= 1.000000 0.000018 -0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3665 3567. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3653 3476. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 7 cycles NFock= 7 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 0.000001863 0.000001954 0.000001451 2 9 0.000000664 0.000001711 0.000000823 3 9 -0.000000776 -0.000000852 -0.000000921 4 8 0.000000501 0.000000173 -0.000002882 5 7 0.000000606 -0.000000226 -0.000000412 6 7 0.000001954 -0.000000072 -0.000000996 7 7 0.000001181 -0.000001603 -0.000000549 8 7 -0.000000459 0.000000535 -0.000000010 9 7 0.000002050 -0.000004565 0.000000705 10 6 0.000003732 -0.000002069 0.000000522 11 6 0.000001424 -0.000001060 -0.000001217 12 6 -0.000000446 0.000000893 0.000001207 13 6 0.000001133 0.000000843 0.000000320 14 6 -0.000002269 0.000002417 -0.000000078 15 6 -0.000002196 0.000001159 -0.000000133 16 6 -0.000001402 0.000001293 -0.000000091 17 6 0.000000566 0.000000415 0.000001100 18 6 -0.000000385 0.000000460 0.000002629 19 6 0.000000382 -0.000002044 -0.000002358 20 6 -0.000000964 -0.000000006 0.000001115 21 6 -0.000000414 0.000000548 -0.000002301 22 6 -0.000000461 -0.000001043 0.000001023 23 6 -0.000001869 -0.000001178 -0.000001444 24 6 0.000000660 -0.000002211 -0.000003580 25 6 -0.000001379 -0.000000215 -0.000000948 26 6 0.000000403 -0.000000333 0.000000071 27 6 -0.000001855 0.000000678 -0.000000310 28 6 -0.000000641 -0.000000531 0.000000658 29 6 -0.000001446 0.000000516 0.000000549 30 6 -0.000001222 0.000001710 0.000000956 31 6 -0.000000161 0.000001367 0.000000645 32 1 0.000002758 -0.000002682 -0.000000688 33 1 0.000001725 -0.000000004 0.000001152 34 1 -0.000000939 -0.000001140 0.000000970 35 1 0.000001113 0.000000630 0.000001303 36 1 0.000000081 0.000001350 0.000001174 37 1 0.000001758 -0.000000356 -0.000000080 38 1 0.000001069 -0.000000917 -0.000000464 39 1 -0.000001064 -0.000002257 -0.000001675 40 1 -0.000001039 -0.000001161 -0.000000885 41 1 -0.000001041 -0.000000729 -0.000000705 42 1 -0.000000930 0.000001028 -0.000000117 43 1 0.000000090 0.000001898 0.000001350 44 1 0.000002144 0.000000384 0.000001507 45 1 0.000000993 0.000000819 -0.000000552 46 1 -0.000001451 0.000000089 0.000000051 47 1 -0.000002004 0.000002434 0.000000896 48 1 -0.000002037 0.000001952 0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004565 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003677 RMS 0.000000603 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 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -2.43D-07 DEPred=-2.43D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.38D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00246 0.00374 0.00450 0.00660 Eigenvalues --- 0.00768 0.00863 0.00897 0.01374 0.01449 Eigenvalues --- 0.01491 0.01654 0.01810 0.01892 0.01933 Eigenvalues --- 0.01963 0.02017 0.02080 0.02115 0.02140 Eigenvalues --- 0.02173 0.02183 0.02220 0.02305 0.02352 Eigenvalues --- 0.02458 0.02464 0.02644 0.02718 0.02802 Eigenvalues --- 0.03078 0.03538 0.03783 0.04259 0.04443 Eigenvalues --- 0.04857 0.04976 0.05128 0.05255 0.05394 Eigenvalues --- 0.05446 0.05729 0.06163 0.06675 0.06907 Eigenvalues --- 0.07559 0.08162 0.08468 0.08782 0.10666 Eigenvalues --- 0.11056 0.11719 0.12440 0.13046 0.13335 Eigenvalues --- 0.13817 0.14397 0.14486 0.14632 0.15026 Eigenvalues --- 0.15391 0.15448 0.15715 0.15951 0.16246 Eigenvalues --- 0.17566 0.17867 0.18894 0.19047 0.19409 Eigenvalues --- 0.19803 0.20182 0.20999 0.21535 0.21861 Eigenvalues --- 0.22228 0.22318 0.22576 0.22807 0.23318 Eigenvalues --- 0.23803 0.24344 0.24561 0.25291 0.26098 Eigenvalues --- 0.27289 0.27837 0.28093 0.28922 0.30014 Eigenvalues --- 0.30850 0.31040 0.32293 0.32783 0.33731 Eigenvalues --- 0.34114 0.34217 0.34517 0.34714 0.34869 Eigenvalues --- 0.35027 0.35179 0.35494 0.35538 0.35595 Eigenvalues --- 0.35756 0.35849 0.36048 0.36126 0.36520 Eigenvalues --- 0.36757 0.36981 0.37146 0.38076 0.39453 Eigenvalues --- 0.39877 0.41151 0.42190 0.42766 0.42966 Eigenvalues --- 0.44558 0.45559 0.45728 0.46683 0.47301 Eigenvalues --- 0.47741 0.48661 0.49072 0.49872 0.50005 Eigenvalues --- 0.51464 0.51726 0.54202 0.54735 0.57929 Eigenvalues --- 0.58812 0.62128 1.28437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-1.48138124D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.34785 0.00609 0.06161 0.57759 0.00685 Iteration 1 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00001 0.00000 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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-3.11609 D88 0.01586 0.00000 0.00000 0.00000 -0.00001 0.01586 D89 3.13790 0.00000 -0.00001 0.00000 -0.00001 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14152 0.00000 0.00001 0.00001 0.00001 -3.14151 D94 0.00329 0.00000 0.00001 0.00000 0.00001 0.00329 D95 -0.00396 0.00000 0.00000 0.00001 0.00001 -0.00395 D96 3.14084 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10974 0.00000 0.00001 0.00000 0.00001 -3.10973 D102 0.02730 0.00000 0.00001 0.00000 0.00001 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02202 0.00000 0.00000 -0.00001 -0.00001 -0.02203 D106 3.10884 0.00000 -0.00001 -0.00001 -0.00001 3.10883 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00001 0.00000 0.00000 -3.14040 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 -0.00001 0.00001 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 -0.00001 0.00001 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.890497D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928301 6.677975 2 9 0 -2.006147 10.812792 2.835728 3 9 0 2.412809 9.468090 0.000665 4 8 0 1.072941 8.393328 4.472262 5 7 0 1.117112 11.170507 5.083944 6 7 0 2.152907 10.907378 5.912684 7 7 0 2.697902 12.553064 4.460856 8 7 0 -0.511528 7.358183 6.486440 9 7 0 3.790077 4.280707 11.977655 10 6 0 3.071643 11.761000 5.500578 11 6 0 1.462149 12.146964 4.227135 12 6 0 -0.104726 10.396376 5.145722 13 6 0 -0.064389 9.169141 4.193997 14 6 0 -1.365318 8.319911 4.372667 15 6 0 -1.374335 7.104772 3.433960 16 6 0 -1.499578 7.859693 5.800843 17 6 0 -2.209195 7.235894 8.041016 18 6 0 -0.890981 7.007022 7.765560 19 6 0 2.997948 4.743162 11.267735 20 6 0 0.109638 6.428531 8.681394 21 6 0 -0.108227 6.397987 10.064274 22 6 0 0.833030 5.842900 10.916216 23 6 0 2.017515 5.315250 10.389180 24 6 0 2.251075 5.347934 9.010032 25 6 0 1.300340 5.901856 8.167070 26 6 0 0.062927 9.652254 2.751871 27 6 0 1.188418 9.324850 1.997789 28 6 0 1.313926 9.798808 0.702159 29 6 0 0.353922 10.599537 0.106108 30 6 0 -0.774587 10.932295 0.847011 31 6 0 -0.898509 10.457769 2.141542 32 1 0 4.043312 11.818547 5.970456 33 1 0 0.791374 12.526654 3.469956 34 1 0 0.903436 7.945396 5.320768 35 1 0 -2.219731 8.957745 4.136410 36 1 0 -2.757682 7.022376 8.946280 37 1 0 -1.011249 6.825210 10.486091 38 1 0 0.658554 5.824740 11.985785 39 1 0 3.169577 4.939198 8.604687 40 1 0 1.474954 5.923424 7.097880 41 1 0 1.961451 8.704528 2.430865 42 1 0 0.486530 10.952843 -0.909188 43 1 0 -1.557680 11.555705 0.432474 44 1 0 -0.946345 11.045146 4.901501 45 1 0 -0.209545 10.061789 6.178114 46 1 0 -0.495476 6.482383 3.615054 47 1 0 -2.271218 6.503845 3.600360 48 1 0 -1.365537 7.427222 2.390400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904765 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648875 4.244153 4.790151 0.000000 5 N 5.472165 3.864865 5.515141 2.844087 0.000000 6 N 5.994943 5.174392 6.090245 3.092183 1.352376 7 N 7.660852 5.272349 5.430621 4.465874 2.190570 8 N 2.553166 5.243654 7.420831 2.763870 4.376446 9 N 9.348775 12.642752 13.124561 8.979276 10.106302 10 C 7.270066 5.812441 5.995043 4.048884 2.083857 11 C 6.606868 3.968010 5.093444 3.781713 1.344113 12 C 4.096391 3.020741 5.802699 2.419225 1.447752 13 C 4.035553 2.883905 4.879541 1.404577 2.488658 14 C 2.848972 2.997883 5.891262 2.441396 3.846333 15 C 3.717716 3.808738 5.631629 2.954252 5.045786 16 C 1.733181 4.215366 7.178843 2.944103 4.280479 17 C 1.717969 6.319054 9.539018 4.984784 5.940520 18 C 2.539573 6.326984 8.790078 4.077333 5.343979 19 C 8.191497 11.531700 12.231689 7.950334 9.115239 20 C 3.986026 7.607240 9.481486 4.743961 6.036803 21 C 4.704244 8.680120 10.819306 6.053688 7.005861 22 C 6.078562 9.902275 11.609779 6.934464 7.904398 23 C 6.760532 10.171895 11.194802 6.736223 7.952376 24 C 6.292494 9.279582 9.908105 5.590508 7.113536 25 C 4.975473 7.967017 8.980300 4.462146 6.107203 26 C 5.265363 2.373805 3.622844 2.358976 2.975729 27 C 6.429420 3.622342 2.346947 2.646523 3.596649 28 C 7.599832 4.074698 1.344996 4.030773 4.595686 29 C 7.843837 3.614723 2.351661 4.944456 5.068265 30 C 6.924217 2.342225 3.608281 4.796056 4.646167 31 C 5.600328 1.354548 4.065421 3.685212 3.637094 32 H 8.071066 6.887235 6.619788 4.774915 3.125461 33 H 6.764359 3.341510 4.901004 4.262426 2.133119 34 H 4.125931 4.781533 5.735879 0.974340 3.240847 35 H 2.849037 2.275652 6.230993 3.357537 4.114445 36 H 2.453816 7.229862 10.617888 6.047315 6.865760 37 H 4.432300 8.684393 11.342538 6.555073 7.252222 38 H 6.777207 10.756618 12.648894 7.951250 8.742020 39 H 7.114943 9.724614 9.752578 5.779605 7.445634 40 H 4.914985 7.361380 7.988410 3.627107 5.631684 41 H 6.571569 4.511156 2.587011 2.248020 3.719245 42 H 8.878004 4.500828 2.596704 5.987905 6.030144 43 H 7.363697 2.555127 4.506593 5.765473 5.379504 44 H 4.130223 2.333363 6.147294 3.360640 2.075297 45 H 3.542371 3.868246 6.737218 2.708960 2.046090 46 H 4.208208 4.652087 5.516917 2.616572 5.170743 47 H 3.467208 4.384285 6.609438 3.938751 5.954791 48 H 4.613297 3.474304 4.914456 3.348684 5.237453 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474952 6.433522 0.000000 9 N 9.131099 11.230628 7.624180 0.000000 10 C 1.320067 1.359437 5.761582 9.920860 0.000000 11 C 2.203360 1.321600 5.650865 11.285734 2.088324 12 C 2.438496 3.602092 3.345687 9.962239 3.475262 13 C 3.300266 4.376345 2.955469 9.966897 4.273123 14 C 4.630826 5.868315 2.474250 10.036389 5.727120 15 C 5.748506 6.879063 3.182183 10.375029 6.761515 16 C 4.758313 6.437556 1.302996 8.884965 6.017177 17 C 6.085846 8.072759 2.305154 7.760253 7.403895 18 C 5.283103 7.386455 1.379654 6.861986 6.590359 19 C 8.209033 10.364275 6.481939 1.159880 9.083809 20 C 5.648077 7.875402 2.463315 5.387404 6.879411 21 C 6.533225 8.783941 3.726329 4.831219 7.726629 22 C 7.240604 9.496090 4.871020 3.508736 8.328532 23 C 7.164442 9.380506 5.079470 2.595286 8.158266 24 C 6.364795 8.532792 4.247539 3.509172 7.356426 25 C 5.555572 7.741302 2.868496 4.831923 6.676621 26 C 3.991753 4.275327 4.420380 11.307531 4.588526 27 C 4.331402 4.332044 5.187058 11.480842 4.663785 28 C 5.392810 4.860979 6.538107 12.795217 5.473993 29 C 6.086661 5.317362 7.208606 13.880504 6.151041 30 C 5.850803 5.267347 6.681813 13.746673 6.093925 31 C 4.871838 4.764834 5.351198 12.525496 5.361309 32 H 2.099332 2.151402 6.395909 9.642075 1.080850 33 H 3.231524 2.148820 6.124526 12.221653 3.147901 34 H 3.268774 5.018980 1.925027 8.128763 4.392299 35 H 5.106485 6.100385 3.316504 10.930581 6.141485 36 H 6.957717 8.970559 3.347953 7.718752 8.264893 37 H 6.898698 9.103272 4.065832 5.634891 8.117104 38 H 8.059085 10.298244 5.827807 3.491496 9.117022 39 H 6.625683 8.681289 4.887637 3.492211 7.495470 40 H 5.167602 7.238896 2.525570 5.645398 6.259239 41 H 4.124593 4.412986 4.937201 10.679666 4.471877 42 H 7.022594 6.023973 8.283297 14.882928 6.958522 43 H 6.649924 5.944120 7.440707 14.656579 6.867202 44 H 3.262949 3.968441 4.036680 10.874892 4.124994 45 H 2.523223 4.196269 2.737835 9.113318 3.756670 46 H 5.645673 6.911310 3.002023 9.651241 6.644045 47 H 6.656638 7.875637 3.486525 10.576422 7.732702 48 H 6.074325 6.860946 4.184691 11.331212 6.938545 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346468 1.553548 0.000000 14 C 4.760471 2.549199 1.563820 0.000000 15 C 5.839389 3.921312 2.560319 1.535518 0.000000 16 C 5.443259 2.968089 2.521185 1.506490 2.487515 17 C 7.221015 4.774951 4.810113 3.917142 4.683925 18 C 6.669083 4.355395 4.256063 3.668841 4.359581 19 C 10.331747 8.891819 8.888474 8.909163 9.276966 20 C 7.373614 5.318902 5.260984 4.931322 5.495001 21 C 8.342002 6.338712 6.491638 6.137463 6.787020 22 C 9.213079 7.410272 7.553639 7.333918 7.902464 23 C 9.216915 7.603656 7.587298 7.527946 7.942425 24 C 8.350168 6.780077 6.569413 6.589089 6.879146 25 C 7.385840 5.594949 5.321930 5.229743 5.568054 26 C 3.218354 2.512438 1.526216 2.538110 3.003436 27 C 3.606832 3.567894 2.533199 3.629258 3.682259 28 C 4.238073 4.702650 3.806464 4.778925 4.684796 29 C 4.539335 5.064518 4.351075 5.133810 5.125900 30 C 4.231271 4.383474 3.849079 4.427614 4.658533 31 C 3.574323 3.107887 2.562985 3.125103 3.624823 32 H 3.132000 4.461948 5.200804 6.636766 7.616061 33 H 1.080474 2.854693 3.539697 4.812785 5.838527 34 H 4.377370 2.655999 1.924539 2.487248 3.074888 35 H 4.871918 2.749839 2.166450 1.092095 2.154447 36 H 8.144858 5.732913 5.869125 4.953808 5.683847 37 H 8.579819 6.488031 6.780930 6.303447 7.067004 38 H 10.040564 8.262500 8.509972 8.263261 8.882839 39 H 8.604078 7.243362 6.914126 7.064311 7.216181 40 H 6.853742 5.129678 4.619176 4.608370 4.789399 41 H 3.914876 3.808134 2.725532 3.871165 3.833130 42 H 5.362796 6.109106 5.433931 6.185441 6.093718 43 H 4.885531 5.066540 4.698368 5.102205 5.371530 44 H 2.733060 1.090353 2.190389 2.807510 4.226511 45 H 3.308903 1.090307 2.180507 2.762171 4.198936 46 H 6.024484 4.220778 2.782028 2.169588 1.092042 47 H 6.795268 4.715255 3.510884 2.171453 1.092338 48 H 5.800463 4.242325 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613605 5.702110 0.000000 20 C 3.596578 2.537500 1.474667 4.227525 0.000000 21 C 4.716915 3.034754 2.503541 3.719554 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316405 5.202675 4.266711 1.435407 2.792118 24 C 5.538521 4.939371 3.764810 2.453730 2.421042 25 C 4.155923 3.756645 2.486863 3.720023 1.399889 26 C 3.866643 6.243107 5.748414 10.258336 6.749356 27 C 4.882133 7.240725 6.554647 10.497531 7.363627 28 C 6.137797 8.534619 7.908686 11.833296 8.745128 29 C 6.585758 8.991463 8.551207 12.879049 9.538998 30 C 5.874261 8.214328 7.955352 12.693655 9.079829 31 C 4.527888 6.848516 6.598279 11.451048 7.747308 32 H 6.813584 8.023825 7.121827 8.900283 7.202448 33 H 5.697545 7.608557 7.193668 11.236417 8.050525 34 H 2.451997 4.194235 3.174505 7.071612 3.771578 35 H 2.120065 4.267415 4.329160 9.789927 5.699102 36 H 3.489657 1.079783 2.208825 6.611448 2.940126 37 H 4.822880 2.753567 2.729251 4.584709 2.161175 38 H 6.859451 5.077060 4.648564 2.675476 3.403656 39 H 6.179955 5.875689 4.633375 2.675763 3.404001 40 H 3.778793 4.023063 2.686564 4.593497 2.150985 41 H 4.904000 7.143176 6.283061 9.739456 6.904960 42 H 7.650929 10.059264 9.629034 13.897655 10.610877 43 H 6.517919 8.773548 8.655007 13.585557 9.854570 44 H 3.355889 5.095266 4.950994 9.787818 6.059358 45 H 2.579873 3.931244 3.509407 8.029946 4.423669 46 H 2.771800 4.805596 4.202186 8.590252 5.102633 47 H 2.697383 4.501018 4.416687 9.468513 5.611688 48 H 3.440366 5.716452 5.412404 10.249451 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414455 2.789204 2.407534 1.386114 0.000000 26 C 8.005672 9.042166 8.997694 7.904412 6.702317 27 C 8.678478 9.580637 9.337008 8.131214 7.056163 28 C 10.061675 10.963915 10.697463 9.471499 8.420886 29 C 10.818117 11.820050 11.680445 10.509918 9.377794 30 C 10.293781 11.396283 11.419282 10.342854 9.121069 31 C 8.937341 10.064301 10.147523 9.121756 7.867545 32 H 7.960973 8.394928 8.119227 7.370208 6.881587 33 H 9.047368 10.006053 10.068933 9.184616 8.136945 34 H 5.091049 5.977833 5.817872 4.708886 3.526332 35 H 6.793407 8.061475 8.385652 7.534655 6.162433 36 H 2.942683 4.262044 5.272451 5.281615 4.281387 37 H 1.084389 2.133379 3.385674 3.873481 3.402042 38 H 2.146804 1.083858 2.157662 3.408602 3.873038 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395757 3.872756 3.390708 2.142400 1.083569 41 H 8.238484 9.025709 8.650151 7.391619 6.418417 42 H 11.896105 12.886884 12.719257 11.529074 10.418887 43 H 11.021549 12.176226 12.282560 11.252446 9.997913 44 H 6.996624 8.149008 8.469403 7.717625 6.493455 45 H 5.341904 6.429276 6.724767 6.024519 4.851880 46 H 6.461388 7.448546 7.318887 6.159246 4.927760 47 H 6.817031 7.974644 8.117516 7.145055 5.828658 48 H 7.844010 8.946134 8.937894 7.824503 6.542442 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558379 5.490995 6.267683 7.034782 7.088532 33 H 3.050976 3.546331 3.921084 3.901360 3.445875 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758590 4.040290 4.998820 5.055937 4.099687 36 H 7.296766 8.315925 9.604796 10.031291 9.209685 37 H 8.304468 9.118004 10.486852 11.128939 10.480268 38 H 10.013481 10.596772 11.980941 12.806959 12.337475 39 H 8.131398 8.173741 9.460931 10.592129 10.566702 40 H 5.897948 6.136996 7.479959 8.485730 8.320011 41 H 2.146071 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753123 3.993516 4.929164 4.988492 4.059695 45 H 3.461373 4.469060 5.690010 6.121758 5.431180 46 H 3.332413 3.678404 4.770489 5.475868 5.248016 47 H 4.010068 4.742930 5.666535 5.989646 5.425127 48 H 2.668696 3.205904 3.956526 4.270610 3.875153 31 32 33 34 35 31 C 0.000000 32 H 6.397960 0.000000 33 H 2.983399 4.162813 0.000000 34 H 4.434693 5.028143 4.942265 0.000000 35 H 2.824040 7.125561 4.716781 3.490233 0.000000 36 H 7.846204 8.838117 8.537154 5.234509 5.212475 37 H 9.101632 8.418608 9.218572 5.621512 6.806364 38 H 10.990838 9.141471 10.837556 6.998542 8.928210 39 H 9.422112 7.418089 9.465242 4.995673 8.072104 40 H 7.124528 6.528401 7.565167 2.751932 5.623887 41 H 3.367036 5.153636 4.130064 3.169734 4.522752 42 H 3.386796 7.792922 4.663337 6.930433 6.063195 43 H 2.135623 7.880954 3.960694 6.556436 4.572401 44 H 2.822175 5.161152 2.695154 3.633996 2.562053 45 H 4.114048 4.606095 3.796251 2.540253 3.070556 46 H 4.258798 7.390748 6.181443 2.647040 3.061419 47 H 4.432381 8.587008 6.758010 3.887969 2.512295 48 H 3.076404 7.833019 5.641091 3.742165 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336647 0.000000 38 H 4.726900 2.457288 0.000000 39 H 6.291956 4.957422 4.303631 0.000000 40 H 4.747576 4.298185 4.956597 2.472027 0.000000 41 H 8.218910 8.789508 10.064154 7.331668 5.454562 42 H 11.095213 12.212006 13.878305 11.570501 9.507112 43 H 9.719875 11.124360 13.085666 11.528669 9.238349 44 H 5.985304 6.999980 8.945133 8.242391 6.076084 45 H 4.836711 5.447645 7.241216 6.599065 4.561750 46 H 5.816455 6.898892 8.475460 6.380476 4.040434 47 H 5.392994 7.007431 8.908428 7.556035 5.157842 48 H 6.714278 8.125771 9.936614 8.085474 5.700014 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476361 5.985462 4.539450 0.000000 45 H 4.538420 7.176932 6.087827 1.771894 0.000000 46 H 3.518056 6.435690 6.082408 4.762041 4.411709 47 H 4.911844 6.909037 6.005492 4.906289 4.853275 48 H 3.563986 5.171793 4.573267 4.423881 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652465472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227898758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000070 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3273 3011. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 2905 1511. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000313 0.000001954 0.000001345 2 9 0.000000423 0.000001932 0.000001183 3 9 -0.000001520 -0.000000546 -0.000000709 4 8 -0.000000500 -0.000000315 -0.000000392 5 7 0.000001483 -0.000000423 0.000000040 6 7 0.000001686 -0.000001030 -0.000000491 7 7 0.000002236 -0.000001347 -0.000000354 8 7 -0.000000231 0.000000423 0.000000069 9 7 0.000000161 -0.000003284 -0.000001705 10 6 0.000002137 -0.000001934 -0.000000653 11 6 0.000001682 -0.000000726 0.000000032 12 6 0.000001217 0.000000348 0.000000540 13 6 -0.000000069 0.000000526 0.000000083 14 6 -0.000000716 0.000001357 0.000000663 15 6 -0.000001657 0.000001436 0.000000469 16 6 -0.000000446 0.000001141 0.000000673 17 6 0.000000230 0.000001230 0.000000721 18 6 -0.000000033 0.000000414 0.000000558 19 6 -0.000000010 -0.000002403 -0.000001604 20 6 -0.000000106 -0.000000312 -0.000000107 21 6 0.000000515 -0.000000256 -0.000000373 22 6 0.000000267 -0.000001019 -0.000000567 23 6 -0.000000149 -0.000001781 -0.000001217 24 6 -0.000000423 -0.000001663 -0.000001302 25 6 -0.000000798 -0.000000814 -0.000000746 26 6 -0.000000324 0.000000434 0.000000217 27 6 -0.000000996 0.000000035 -0.000000127 28 6 -0.000000943 -0.000000261 -0.000000125 29 6 -0.000000934 0.000000750 0.000000256 30 6 -0.000000570 0.000001379 0.000000940 31 6 -0.000000045 0.000001241 0.000000691 32 1 0.000002318 -0.000002426 -0.000001006 33 1 0.000001655 0.000000056 0.000000307 34 1 -0.000000454 -0.000000395 -0.000000238 35 1 -0.000000156 0.000001666 0.000001083 36 1 0.000000371 0.000001486 0.000001074 37 1 0.000001028 0.000000097 0.000000296 38 1 0.000000917 -0.000001101 -0.000000456 39 1 -0.000001056 -0.000002192 -0.000001608 40 1 -0.000001005 -0.000000918 -0.000000820 41 1 -0.000001081 -0.000000644 -0.000000689 42 1 -0.000001035 0.000000786 0.000000178 43 1 -0.000000052 0.000001884 0.000001181 44 1 0.000001442 0.000000823 0.000000866 45 1 0.000001299 0.000000308 0.000000365 46 1 -0.000001981 0.000000633 0.000000025 47 1 -0.000002130 0.000001928 0.000000834 48 1 -0.000001959 0.000001524 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000401 RMS 0.000000082 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 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -2.66D-10 DEPred=-1.89D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00021 0.00143 0.00253 0.00390 0.00580 Eigenvalues --- 0.00632 0.00764 0.00902 0.01231 0.01361 Eigenvalues --- 0.01451 0.01636 0.01729 0.01798 0.01850 Eigenvalues --- 0.01919 0.01947 0.02046 0.02084 0.02117 Eigenvalues --- 0.02156 0.02185 0.02202 0.02259 0.02303 Eigenvalues --- 0.02340 0.02501 0.02537 0.02704 0.02858 Eigenvalues --- 0.03033 0.03509 0.03618 0.03732 0.04239 Eigenvalues --- 0.04379 0.04801 0.05125 0.05246 0.05313 Eigenvalues --- 0.05432 0.05525 0.05812 0.06086 0.06583 Eigenvalues --- 0.07297 0.07547 0.08223 0.08808 0.10424 Eigenvalues --- 0.11266 0.11671 0.12296 0.12990 0.13515 Eigenvalues --- 0.13923 0.14102 0.14264 0.14427 0.14908 Eigenvalues --- 0.15318 0.15531 0.15678 0.15923 0.16486 Eigenvalues --- 0.17139 0.18117 0.18703 0.18950 0.19200 Eigenvalues --- 0.19460 0.20133 0.20684 0.21178 0.21571 Eigenvalues --- 0.21895 0.22228 0.22527 0.22739 0.23043 Eigenvalues --- 0.23620 0.24119 0.24604 0.24845 0.26162 Eigenvalues --- 0.26686 0.27591 0.28227 0.29127 0.29643 Eigenvalues --- 0.30432 0.30675 0.32239 0.32552 0.33679 Eigenvalues --- 0.33915 0.34456 0.34514 0.34767 0.34880 Eigenvalues --- 0.35038 0.35230 0.35466 0.35483 0.35592 Eigenvalues --- 0.35649 0.35738 0.35940 0.36120 0.36349 Eigenvalues --- 0.36405 0.36763 0.37162 0.38222 0.38884 Eigenvalues --- 0.39799 0.42035 0.42292 0.42837 0.43033 Eigenvalues --- 0.43228 0.44519 0.45586 0.45999 0.47186 Eigenvalues --- 0.47529 0.48686 0.48944 0.49569 0.49928 Eigenvalues --- 0.51513 0.51665 0.52750 0.54286 0.57329 Eigenvalues --- 0.58799 0.62651 1.28400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-4.71995180D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66951 0.09029 0.00124 0.01813 0.22082 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27523 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 -0.00001 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90045 0.00000 0.00000 -0.00001 0.00000 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93141 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 -0.00001 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00001 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92660 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92294 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.00000 0.00000 0.01586 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00001 0.00001 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 -0.00001 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14084 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00001 0.00000 -3.10972 D102 0.02731 0.00000 0.00000 0.00001 0.00001 0.02732 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 -0.00001 -0.00001 -0.02204 D106 3.10883 0.00000 0.00000 -0.00001 0.00000 3.10882 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 -0.00001 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00000 0.00000 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.589047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992853 7.928294 6.677977 2 9 0 -2.006139 10.812797 2.835726 3 9 0 2.412835 9.468104 0.000684 4 8 0 1.072934 8.393301 4.472262 5 7 0 1.117120 11.170502 5.083927 6 7 0 2.152938 10.907370 5.912636 7 7 0 2.697881 12.553080 4.460815 8 7 0 -0.511533 7.358180 6.486446 9 7 0 3.790091 4.280724 11.977663 10 6 0 3.071656 11.761004 5.500517 11 6 0 1.462126 12.146974 4.227122 12 6 0 -0.104709 10.396360 5.145723 13 6 0 -0.064386 9.169128 4.193998 14 6 0 -1.365326 8.319917 4.372674 15 6 0 -1.374370 7.104778 3.433966 16 6 0 -1.499583 7.859696 5.800851 17 6 0 -2.209204 7.235875 8.041013 18 6 0 -0.890988 7.007006 7.765559 19 6 0 2.997953 4.743172 11.267747 20 6 0 0.109630 6.428518 8.681397 21 6 0 -0.108245 6.397956 10.064276 22 6 0 0.833015 5.842874 10.916220 23 6 0 2.017516 5.315252 10.389187 24 6 0 2.251089 5.347964 9.010041 25 6 0 1.300350 5.901878 8.167077 26 6 0 0.062932 9.652248 2.751875 27 6 0 1.188429 9.324849 1.997799 28 6 0 1.313945 9.798815 0.702172 29 6 0 0.353945 10.599549 0.106120 30 6 0 -0.774568 10.932305 0.847020 31 6 0 -0.898497 10.457772 2.141547 32 1 0 4.043333 11.818560 5.970378 33 1 0 0.791328 12.526668 3.469965 34 1 0 0.903425 7.945371 5.320769 35 1 0 -2.219733 8.957761 4.136425 36 1 0 -2.757692 7.022354 8.946276 37 1 0 -1.011275 6.825161 10.486093 38 1 0 0.658530 5.824700 11.985787 39 1 0 3.169604 4.939253 8.604699 40 1 0 1.474975 5.923469 7.097890 41 1 0 1.961460 8.704523 2.430873 42 1 0 0.486558 10.952861 -0.909174 43 1 0 -1.557654 11.555723 0.432482 44 1 0 -0.946334 11.045126 4.901512 45 1 0 -0.209512 10.061770 6.178115 46 1 0 -0.495524 6.482370 3.615058 47 1 0 -2.271266 6.503869 3.600372 48 1 0 -1.365570 7.427225 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904779 0.000000 3 F 8.728042 5.419686 0.000000 4 O 4.648875 4.244161 4.790151 0.000000 5 N 5.472183 3.864855 5.515106 2.844105 0.000000 6 N 5.994982 5.174384 6.090173 3.092188 1.352375 7 N 7.660869 5.272315 5.430571 4.465909 2.190570 8 N 2.553168 5.243661 7.420836 2.763865 4.376456 9 N 9.348785 12.642756 13.124548 8.979269 10.106306 10 C 7.270100 5.812419 5.994965 4.048903 2.083855 11 C 6.606874 3.967981 5.093424 3.781748 1.344113 12 C 4.096405 3.020752 5.802682 2.419223 1.447750 13 C 4.035560 2.883913 4.879538 1.404577 2.488660 14 C 2.848971 2.997883 5.891276 2.441396 3.846330 15 C 3.717697 3.808731 5.631666 2.954259 5.045790 16 C 1.733180 4.215373 7.178853 2.944101 4.280485 17 C 1.717969 6.319068 9.539024 4.984782 5.940545 18 C 2.539576 6.326995 8.790082 4.077330 5.344002 19 C 8.191505 11.531707 12.231683 7.950331 9.115248 20 C 3.986028 7.607250 9.481488 4.743959 6.036823 21 C 4.704245 8.680136 10.819313 6.053694 7.005897 22 C 6.078565 9.902288 11.609783 6.934467 7.904428 23 C 6.760538 10.171902 11.194796 6.736218 7.952387 24 C 6.292501 9.279578 9.908089 5.590489 7.113523 25 C 4.975478 7.967013 8.980288 4.462126 6.107191 26 C 5.265370 2.373808 3.622845 2.358979 2.975714 27 C 6.429429 3.622344 2.346947 2.646523 3.596624 28 C 7.599842 4.074699 1.344996 4.030773 4.595655 29 C 7.843848 3.614722 2.351662 4.944458 5.068232 30 C 6.924228 2.342222 3.608283 4.796059 4.646139 31 C 5.600338 1.354547 4.065422 3.685216 3.637073 32 H 8.071108 6.887213 6.619699 4.774936 3.125459 33 H 6.764349 3.341472 4.901021 4.262466 2.133119 34 H 4.125930 4.781541 5.735881 0.974340 3.240868 35 H 2.849036 2.275654 6.231010 3.357538 4.114435 36 H 2.453816 7.229877 10.617894 6.047314 6.865788 37 H 4.432302 8.684418 11.342552 6.555087 7.252272 38 H 6.777209 10.756635 12.648900 7.951258 8.742058 39 H 7.114950 9.724602 9.752552 5.779577 7.445602 40 H 4.914991 7.361367 7.988389 3.627069 5.631648 41 H 6.571578 4.511161 2.587009 2.248022 3.719228 42 H 8.878016 4.500826 2.596707 5.987907 6.030111 43 H 7.363711 2.555124 4.506594 5.765477 5.379475 44 H 4.130220 2.333374 6.147287 3.360637 2.075292 45 H 3.542396 3.868265 6.737195 2.708947 2.046091 46 H 4.208185 4.652087 5.516961 2.616585 5.170762 47 H 3.467178 4.384271 6.609482 3.938759 5.954792 48 H 4.613283 3.474296 4.914499 3.348691 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474976 6.433545 0.000000 9 N 9.131115 11.230663 7.624183 0.000000 10 C 1.320066 1.359439 5.761610 9.920894 0.000000 11 C 2.203360 1.321599 5.650877 11.285751 2.088323 12 C 2.438495 3.602090 3.345681 9.962223 3.475260 13 C 3.300262 4.376350 2.955468 9.966892 4.273122 14 C 4.630829 5.868312 2.474253 10.036396 5.727121 15 C 5.748514 6.879072 3.182189 10.375051 6.761525 16 C 4.758332 6.437565 1.302998 8.884971 6.017194 17 C 6.085897 8.072791 2.305152 7.760262 7.403944 18 C 5.283148 7.386491 1.379653 6.861992 6.590407 19 C 8.209056 10.364315 6.481944 1.159880 9.083850 20 C 5.648120 7.875443 2.463316 5.387410 6.879462 21 C 6.533290 8.784001 3.726331 4.831226 7.726704 22 C 7.240661 9.496149 4.871022 3.508743 8.328602 23 C 7.164470 9.380546 5.079472 2.595289 8.158310 24 C 6.364790 8.532806 4.247538 3.509174 7.356437 25 C 5.555570 7.741315 2.868494 4.831926 6.676632 26 C 3.991725 4.275308 4.420382 11.307526 4.588497 27 C 4.331351 4.332017 5.187061 11.480832 4.663736 28 C 5.392749 4.860931 6.538111 12.795207 5.473925 29 C 6.086605 5.317301 7.208611 13.880496 6.150971 30 C 5.850759 5.267289 6.681817 13.746667 6.093868 31 C 4.871808 4.764793 5.351202 12.525493 5.361270 32 H 2.099331 2.151404 6.395945 9.642125 1.080850 33 H 3.231524 2.148819 6.124530 12.221665 3.147901 34 H 3.268796 5.019021 1.925020 8.128759 4.392332 35 H 5.106482 6.100367 3.316505 10.930584 6.141475 36 H 6.957774 8.970594 3.347951 7.718763 8.264948 37 H 6.898781 9.103344 4.065837 5.634897 8.117194 38 H 8.059153 10.298313 5.827809 3.491505 9.117105 39 H 6.625650 8.681282 4.887635 3.492212 7.495453 40 H 5.167565 7.238881 2.525564 5.645401 6.259217 41 H 4.124545 4.412977 4.937206 10.679657 4.471837 42 H 7.022534 6.023905 8.283303 14.882920 6.958446 43 H 6.649884 5.944054 7.440713 14.656575 6.867142 44 H 3.262949 3.968430 4.036662 10.874869 4.124989 45 H 2.523230 4.196270 2.737824 9.113291 3.756674 46 H 5.645693 6.911343 3.002027 9.651264 6.644073 47 H 6.656648 7.875642 3.486535 10.576456 7.732712 48 H 6.074324 6.860949 4.184697 11.331231 6.938545 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346476 1.553546 0.000000 14 C 4.760466 2.549191 1.563819 0.000000 15 C 5.839396 3.921309 2.560322 1.535518 0.000000 16 C 5.443261 2.968085 2.521186 1.506491 2.487513 17 C 7.221033 4.774963 4.810118 3.917140 4.683910 18 C 6.669105 4.355399 4.256066 3.668842 4.359577 19 C 10.331769 8.891807 8.888472 8.909171 9.276988 20 C 7.373638 5.318900 5.260986 4.931325 5.495007 21 C 8.342040 6.338724 6.491647 6.137468 6.787023 22 C 9.213115 7.410277 7.553646 7.333923 7.902472 23 C 9.216937 7.603645 7.587296 7.527952 7.942442 24 C 8.350168 6.780048 6.569398 6.589092 6.879168 25 C 7.385840 5.594921 5.321916 5.229745 5.568072 26 C 3.218347 2.512432 1.526215 2.538113 3.003446 27 C 3.606824 3.567880 2.533196 3.629268 3.682286 28 C 4.238052 4.702636 3.806462 4.778935 4.684824 29 C 4.539300 5.064508 4.351074 5.133819 5.125920 30 C 4.231231 4.383468 3.849079 4.427618 4.658542 31 C 3.574293 3.107885 2.562987 3.125106 3.624827 32 H 3.132000 4.461946 5.200804 6.636772 7.616076 33 H 1.080474 2.854690 3.539709 4.812774 5.838530 34 H 4.377405 2.655998 1.924540 2.487247 3.074894 35 H 4.871898 2.749832 2.166451 1.092095 2.154445 36 H 8.144876 5.732926 5.869130 4.953806 5.683831 37 H 8.579867 6.488057 6.780947 6.303454 7.067001 38 H 10.040607 8.262511 8.509981 8.263267 8.882844 39 H 8.604063 7.243319 6.914103 7.064313 7.216209 40 H 6.853720 5.129631 4.619148 4.608369 4.789425 41 H 3.914883 3.808120 2.725531 3.871178 3.833163 42 H 5.362758 6.109097 5.433931 6.185450 6.093740 43 H 4.885484 5.066539 4.698371 5.102210 5.371537 44 H 2.733048 1.090353 2.190383 2.807488 4.226494 45 H 3.308901 1.090307 2.180503 2.762168 4.198934 46 H 6.024513 4.220781 2.782036 2.169589 1.092042 47 H 6.795267 4.715248 3.510885 2.171453 1.092339 48 H 5.800467 4.242323 2.824934 2.174002 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734825 6.613612 5.702116 0.000000 20 C 3.596579 2.537500 1.474667 4.227530 0.000000 21 C 4.716917 3.034754 2.503543 3.719559 1.400271 22 C 5.972904 4.411617 3.775454 2.453543 2.420888 23 C 6.316409 5.202680 4.266715 1.435409 2.792121 24 C 5.538524 4.939377 3.764812 2.453735 2.421044 25 C 4.155924 3.756649 2.486863 3.720028 1.399889 26 C 3.866646 6.243111 5.748417 10.258336 6.749358 27 C 4.882139 7.240729 6.554650 10.497527 7.363628 28 C 6.137805 8.534625 7.908690 11.833292 8.745130 29 C 6.585766 8.991471 8.551212 12.879047 9.539002 30 C 5.874267 8.214336 7.955358 12.693654 9.079833 31 C 4.527892 6.848524 6.598285 11.451049 7.747312 32 H 6.813608 8.023886 7.121885 8.900340 7.202513 33 H 5.697537 7.608558 7.193677 11.236432 8.050538 34 H 2.451993 4.194231 3.174500 7.071611 3.771575 35 H 2.120065 4.267413 4.329160 9.789932 5.699102 36 H 3.489654 1.079784 2.208826 6.611456 2.940126 37 H 4.822883 2.753568 2.729256 4.584711 2.161176 38 H 6.859453 5.077061 4.648567 2.675478 3.403657 39 H 6.179957 5.875695 4.633375 2.675768 3.404003 40 H 3.778794 4.023067 2.686562 4.593504 2.150985 41 H 4.904009 7.143181 6.283065 9.739454 6.904963 42 H 7.650939 10.059273 9.629040 13.897653 10.610881 43 H 6.517927 8.773559 8.655016 13.585558 9.854576 44 H 3.355869 5.095263 4.950985 9.787798 6.059345 45 H 2.579872 3.931264 3.509412 8.029923 4.423662 46 H 2.771796 4.805575 4.202178 8.590276 5.102637 47 H 2.697381 4.500997 4.416684 9.468546 5.611698 48 H 3.440367 5.716440 5.412401 10.249471 6.538363 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407629 1.399711 0.000000 24 C 2.789329 2.426806 1.399168 0.000000 25 C 2.414456 2.789206 2.407537 1.386115 0.000000 26 C 8.005681 9.042172 8.997693 7.904399 6.702305 27 C 8.678486 9.580642 9.337004 8.131199 7.056149 28 C 10.061683 10.963920 10.697458 9.471484 8.420873 29 C 10.818127 11.820056 11.680442 10.509905 9.377783 30 C 10.293790 11.396290 11.419281 10.342842 9.121059 31 C 8.937351 10.064309 10.147523 9.121746 7.867536 32 H 7.961064 8.395017 8.119287 7.370230 6.881610 33 H 9.047391 10.006076 10.068947 9.184614 8.136941 34 H 5.091054 5.977836 5.817868 4.708870 3.526313 35 H 6.793409 8.061477 8.385654 7.534655 6.162432 36 H 2.942680 4.262045 5.272458 5.281623 4.281393 37 H 1.084388 2.133379 3.385675 3.873482 3.402044 38 H 2.146804 1.083858 2.157663 3.408605 3.873040 39 H 3.873303 3.408710 2.157099 1.083981 2.147620 40 H 3.395758 3.872758 3.390711 2.142401 1.083569 41 H 8.238493 9.025715 8.650148 7.391605 6.418405 42 H 11.896115 12.886890 12.719255 11.529062 10.418878 43 H 11.021561 12.176235 12.282561 11.252436 9.997905 44 H 6.996622 8.149002 8.469383 7.717590 6.493421 45 H 5.341913 6.429275 6.724746 6.024477 4.851840 46 H 6.461388 7.448553 7.318905 6.159270 4.927780 47 H 6.817032 7.974653 8.117541 7.145091 5.828690 48 H 7.844013 8.946141 8.937908 7.824520 6.542457 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428925 1.384938 0.000000 30 C 2.443036 2.785959 2.380686 1.390395 0.000000 31 C 1.394890 2.378958 2.720464 2.394091 1.384319 32 H 5.558350 5.490942 6.267609 7.034706 7.088470 33 H 3.050984 3.546351 3.921095 3.901351 3.445848 34 H 3.196728 3.609198 4.993517 5.877002 5.634879 35 H 2.758596 4.040302 4.998834 5.055951 4.099697 36 H 7.296771 8.315930 9.604802 10.031299 9.209693 37 H 8.304485 9.118019 10.486867 11.128956 10.480286 38 H 10.013490 10.596779 11.980948 12.806968 12.337485 39 H 8.131376 8.173716 9.460907 10.592107 10.566681 40 H 5.897923 6.136971 7.479936 8.485710 8.319991 41 H 2.146074 1.081635 2.145964 3.402897 3.867487 42 H 3.908239 3.404929 2.147750 1.083161 2.162193 43 H 3.410147 3.868849 3.377209 2.162172 1.083382 44 H 2.753120 3.993509 4.929159 4.988491 4.059697 45 H 3.461366 4.469042 5.689993 6.121749 5.431178 46 H 3.332429 3.678438 4.770523 5.475893 5.248030 47 H 4.010077 4.742958 5.666566 5.989668 5.425136 48 H 2.668708 3.205936 3.956561 4.270636 3.875166 31 32 33 34 35 31 C 0.000000 32 H 6.397919 0.000000 33 H 2.983376 4.162813 0.000000 34 H 4.434697 5.028180 4.942299 0.000000 35 H 2.824046 7.125556 4.716753 3.490232 0.000000 36 H 7.846213 8.838184 8.537154 5.234506 5.212473 37 H 9.101650 8.418716 9.218601 5.621523 6.806367 38 H 10.990849 9.141575 10.837584 6.998549 8.928211 39 H 9.422094 7.418080 9.465229 4.995649 8.072102 40 H 7.124508 6.528387 7.565146 2.751893 5.623884 41 H 3.367039 5.153592 4.130098 3.169739 4.522766 42 H 3.386796 7.792837 4.663326 6.930437 6.063209 43 H 2.135623 7.880890 3.960651 6.556440 4.572412 44 H 2.822177 5.161148 2.695137 3.633988 2.562030 45 H 4.114050 4.606100 3.796246 2.540239 3.070558 46 H 4.258808 7.390783 6.181470 2.647052 3.061418 47 H 4.432383 8.587026 6.758002 3.887976 2.512288 48 H 3.076411 7.833023 5.641097 3.742171 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726899 2.457286 0.000000 39 H 6.291966 4.957423 4.303634 0.000000 40 H 4.747584 4.298187 4.956599 2.472028 0.000000 41 H 8.218915 8.789523 10.064163 7.331644 5.454537 42 H 11.095222 12.212024 13.878315 11.570480 9.507093 43 H 9.719888 11.124380 13.085677 11.528651 9.238332 44 H 5.985301 6.999991 8.945132 8.242344 6.076034 45 H 4.836733 5.447672 7.241223 6.599008 4.561690 46 H 5.816432 6.898886 8.475463 6.380509 4.040465 47 H 5.392970 7.007421 8.908431 7.556082 5.157888 48 H 6.714265 8.125771 9.936619 8.085496 5.700033 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950462 2.518390 0.000000 44 H 4.476354 5.985463 4.539455 0.000000 45 H 4.538398 7.176923 6.087831 1.771896 0.000000 46 H 3.518100 6.435717 6.082419 4.762031 4.411708 47 H 4.911881 6.909062 6.005497 4.906264 4.853271 48 H 3.564023 5.171820 4.573276 4.423869 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729694 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4648228213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4223661111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000020 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3664 3566. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000001164 0.000001637 0.000002004 2 9 0.000000337 0.000001722 0.000002097 3 9 -0.000001940 -0.000000659 -0.000000569 4 8 -0.000000570 -0.000000428 -0.000000949 5 7 0.000001431 -0.000000474 -0.000000912 6 7 0.000001480 -0.000001338 0.000000174 7 7 0.000003635 -0.000001635 0.000000719 8 7 -0.000001753 0.000001389 -0.000002183 9 7 -0.000000436 -0.000003114 -0.000001646 10 6 0.000002489 -0.000000247 -0.000001042 11 6 0.000001089 -0.000001340 -0.000000169 12 6 0.000000379 0.000000993 0.000001300 13 6 0.000000206 0.000000439 0.000000419 14 6 -0.000000769 0.000000009 0.000001004 15 6 -0.000001833 0.000000863 0.000000679 16 6 0.000001135 0.000000205 0.000000406 17 6 0.000000034 0.000001065 0.000001369 18 6 -0.000001342 0.000001184 0.000002054 19 6 -0.000000411 -0.000001963 -0.000003347 20 6 0.000001021 0.000000028 0.000000170 21 6 0.000001773 -0.000000940 -0.000000797 22 6 0.000001113 -0.000001217 -0.000001735 23 6 -0.000000723 -0.000001037 -0.000000778 24 6 -0.000001568 -0.000001779 -0.000000201 25 6 -0.000000818 -0.000001284 0.000000525 26 6 -0.000000221 0.000000434 -0.000000018 27 6 -0.000001282 -0.000000085 -0.000000897 28 6 -0.000001549 0.000000855 -0.000000851 29 6 -0.000000773 0.000000319 0.000000962 30 6 0.000001056 0.000001345 -0.000000519 31 6 0.000000335 0.000000235 0.000000860 32 1 0.000002514 -0.000002664 -0.000001406 33 1 0.000001649 -0.000000010 0.000000355 34 1 -0.000000507 -0.000000078 -0.000000614 35 1 -0.000000233 0.000002246 0.000000943 36 1 0.000000460 0.000001349 0.000000891 37 1 0.000000495 0.000000139 0.000000294 38 1 0.000000987 -0.000001133 -0.000000590 39 1 -0.000000939 -0.000002297 -0.000001714 40 1 -0.000000979 -0.000001213 -0.000000865 41 1 -0.000001367 -0.000000524 -0.000000396 42 1 -0.000000957 0.000000625 0.000000654 43 1 -0.000000361 0.000001795 0.000001269 44 1 0.000000983 0.000001015 0.000001225 45 1 0.000001103 0.000000653 0.000000550 46 1 -0.000002039 0.000000869 -0.000000004 47 1 -0.000001585 0.000002270 0.000000680 48 1 -0.000001910 0.000001779 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002281 RMS 0.000000455 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 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 3.27D-10 DEPred=-2.59D-11 R=-1.26D+01 Trust test=-1.26D+01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00179 0.00200 0.00300 0.00387 0.00661 Eigenvalues --- 0.00754 0.00783 0.00918 0.01136 0.01448 Eigenvalues --- 0.01574 0.01643 0.01719 0.01826 0.01914 Eigenvalues --- 0.01939 0.02038 0.02088 0.02106 0.02151 Eigenvalues --- 0.02160 0.02185 0.02230 0.02309 0.02341 Eigenvalues --- 0.02423 0.02445 0.02493 0.02733 0.02828 Eigenvalues --- 0.03020 0.03262 0.03584 0.04277 0.04426 Eigenvalues --- 0.04536 0.04910 0.05125 0.05217 0.05343 Eigenvalues --- 0.05460 0.05636 0.06110 0.06646 0.06779 Eigenvalues --- 0.07506 0.08338 0.08487 0.08933 0.10481 Eigenvalues --- 0.11097 0.11574 0.12244 0.12632 0.13609 Eigenvalues --- 0.13848 0.14211 0.14397 0.14527 0.14995 Eigenvalues --- 0.15053 0.15351 0.15651 0.15840 0.16129 Eigenvalues --- 0.17134 0.17764 0.18450 0.18820 0.19334 Eigenvalues --- 0.19423 0.19714 0.20583 0.21587 0.21728 Eigenvalues --- 0.22026 0.22266 0.22513 0.22540 0.23338 Eigenvalues --- 0.23717 0.24215 0.24449 0.25394 0.25958 Eigenvalues --- 0.27054 0.27498 0.28119 0.28800 0.29784 Eigenvalues --- 0.30680 0.31166 0.31982 0.33029 0.33446 Eigenvalues --- 0.34021 0.34290 0.34378 0.34663 0.34779 Eigenvalues --- 0.35051 0.35357 0.35392 0.35499 0.35577 Eigenvalues --- 0.35720 0.35907 0.35974 0.36032 0.36197 Eigenvalues --- 0.36488 0.36906 0.37205 0.38110 0.38929 Eigenvalues --- 0.39516 0.41732 0.42446 0.42989 0.43418 Eigenvalues --- 0.44134 0.45366 0.45463 0.45948 0.46581 Eigenvalues --- 0.47475 0.48314 0.49117 0.49236 0.50228 Eigenvalues --- 0.51437 0.51676 0.51941 0.52936 0.56784 Eigenvalues --- 0.58454 0.61820 1.22163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-1.04779294D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.11113 0.82517 0.06171 -0.00010 0.00209 Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00001 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93141 0.00000 0.00000 0.00000 0.00001 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 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0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.463627D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992848 7.928299 6.677975 2 9 0 -2.006143 10.812802 2.835732 3 9 0 2.412802 9.468079 0.000660 4 8 0 1.072938 8.393328 4.472263 5 7 0 1.117118 11.170507 5.083944 6 7 0 2.152910 10.907377 5.912689 7 7 0 2.697916 12.553053 4.460855 8 7 0 -0.511529 7.358188 6.486441 9 7 0 3.790078 4.280707 11.977653 10 6 0 3.071651 11.760992 5.500580 11 6 0 1.462161 12.146958 4.227132 12 6 0 -0.104722 10.396378 5.145723 13 6 0 -0.064389 9.169143 4.193998 14 6 0 -1.365321 8.319915 4.372669 15 6 0 -1.374340 7.104776 3.433961 16 6 0 -1.499580 7.859697 5.800845 17 6 0 -2.209198 7.235888 8.041014 18 6 0 -0.890983 7.007022 7.765560 19 6 0 2.997950 4.743166 11.267734 20 6 0 0.109637 6.428533 8.681394 21 6 0 -0.108238 6.397966 10.064272 22 6 0 0.833019 5.842879 10.916213 23 6 0 2.017518 5.315256 10.389180 24 6 0 2.251088 5.347966 9.010035 25 6 0 1.300352 5.901885 8.167073 26 6 0 0.062926 9.652254 2.751871 27 6 0 1.188414 9.324846 1.997788 28 6 0 1.313920 9.798800 0.702155 29 6 0 0.353916 10.599529 0.106105 30 6 0 -0.774590 10.932292 0.847010 31 6 0 -0.898508 10.457771 2.141543 32 1 0 4.043319 11.818537 5.970460 33 1 0 0.791389 12.526648 3.469950 34 1 0 0.903434 7.945397 5.320769 35 1 0 -2.219733 8.957750 4.136412 36 1 0 -2.757688 7.022364 8.946276 37 1 0 -1.011271 6.825168 10.486088 38 1 0 0.658532 5.824700 11.985780 39 1 0 3.169600 4.939250 8.604692 40 1 0 1.474975 5.923473 7.097885 41 1 0 1.961447 8.704523 2.430863 42 1 0 0.486523 10.952831 -0.909193 43 1 0 -1.557682 11.555704 0.432473 44 1 0 -0.946340 11.045151 4.901503 45 1 0 -0.209540 10.061791 6.178115 46 1 0 -0.495483 6.482384 3.615054 47 1 0 -2.271225 6.503851 3.600362 48 1 0 -1.365543 7.427227 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904770 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648875 4.244152 4.790152 0.000000 5 N 5.472172 3.864863 5.515146 2.844087 0.000000 6 N 5.994947 5.174391 6.090255 3.092185 1.352375 7 N 7.660859 5.272349 5.430626 4.465870 2.190570 8 N 2.553166 5.243653 7.420830 2.763868 4.376444 9 N 9.348776 12.642751 13.124561 8.979275 10.106299 10 C 7.270072 5.812441 5.995053 4.048883 2.083857 11 C 6.606877 3.968009 5.093445 3.781709 1.344113 12 C 4.096399 3.020739 5.802701 2.419224 1.447752 13 C 4.035555 2.883904 4.879541 1.404576 2.488658 14 C 2.848972 2.997885 5.891261 2.441396 3.846334 15 C 3.717712 3.808741 5.631625 2.954252 5.045788 16 C 1.733180 4.215368 7.178842 2.944103 4.280480 17 C 1.717968 6.319059 9.539018 4.984784 5.940528 18 C 2.539573 6.326985 8.790078 4.077332 5.343981 19 C 8.191497 11.531699 12.231687 7.950332 9.115235 20 C 3.986025 7.607240 9.481485 4.743960 6.036802 21 C 4.704243 8.680127 10.819313 6.053694 7.005877 22 C 6.078561 9.902280 11.609785 6.934468 7.904410 23 C 6.760532 10.171894 11.194800 6.736221 7.952371 24 C 6.292495 9.279572 9.908094 5.590496 7.113512 25 C 4.975473 7.967007 8.980289 4.462132 6.107179 26 C 5.265365 2.373804 3.622844 2.358976 2.975731 27 C 6.429421 3.622341 2.346947 2.646523 3.596652 28 C 7.599832 4.074698 1.344996 4.030773 4.595692 29 C 7.843836 3.614723 2.351661 4.944456 5.068271 30 C 6.924218 2.342225 3.608281 4.796056 4.646172 31 C 5.600331 1.354548 4.065421 3.685211 3.637096 32 H 8.071070 6.887235 6.619800 4.774915 3.125461 33 H 6.764369 3.341509 4.901000 4.262422 2.133119 34 H 4.125932 4.781533 5.735880 0.974340 3.240846 35 H 2.849038 2.275655 6.230992 3.357537 4.114448 36 H 2.453815 7.229867 10.617887 6.047316 6.865771 37 H 4.432298 8.684408 11.342551 6.555086 7.252253 38 H 6.777205 10.756627 12.648904 7.951259 8.742042 39 H 7.114943 9.724598 9.752559 5.779586 7.445596 40 H 4.914987 7.361363 7.988389 3.627080 5.631642 41 H 6.571569 4.511156 2.587011 2.248022 3.719248 42 H 8.878003 4.500828 2.596704 5.987905 6.030151 43 H 7.363699 2.555127 4.506593 5.765473 5.379509 44 H 4.130232 2.333361 6.147296 3.360639 2.075297 45 H 3.542379 3.868245 6.737219 2.708958 2.046089 46 H 4.208205 4.652091 5.516914 2.616574 5.170746 47 H 3.467202 4.384288 6.609434 3.938752 5.954793 48 H 4.613294 3.474306 4.914451 3.348684 5.237453 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474949 6.433519 0.000000 9 N 9.131094 11.230619 7.624180 0.000000 10 C 1.320067 1.359437 5.761578 9.920850 0.000000 11 C 2.203360 1.321601 5.650863 11.285729 2.088324 12 C 2.438495 3.602093 3.345686 9.962238 3.475262 13 C 3.300268 4.376344 2.955468 9.966896 4.273124 14 C 4.630828 5.868316 2.474249 10.036390 5.727121 15 C 5.748509 6.879063 3.182184 10.375030 6.761516 16 C 4.758313 6.437556 1.302995 8.884966 6.017176 17 C 6.085852 8.072766 2.305154 7.760254 7.403900 18 C 5.283104 7.386456 1.379655 6.861986 6.590359 19 C 8.209026 10.364264 6.481940 1.159880 9.083798 20 C 5.648074 7.875397 2.463316 5.387405 6.879405 21 C 6.533240 8.783956 3.726331 4.831220 7.726644 22 C 7.240615 9.496101 4.871022 3.508737 8.328542 23 C 7.164435 9.380495 5.079470 2.595286 8.158254 24 C 6.364766 8.532759 4.247537 3.509172 7.356391 25 C 5.555543 7.741271 2.868494 4.831923 6.676587 26 C 3.991758 4.275328 4.420379 11.307530 4.588530 27 C 4.331409 4.332045 5.187057 11.480841 4.663791 28 C 5.392820 4.860985 6.538105 12.795216 5.474002 29 C 6.086671 5.317371 7.208604 13.880503 6.151052 30 C 5.850810 5.267355 6.681811 13.746672 6.093934 31 C 4.871841 4.764838 5.351197 12.525495 5.361313 32 H 2.099333 2.151403 6.395904 9.642063 1.080850 33 H 3.231524 2.148821 6.124524 12.221649 3.147902 34 H 3.268775 5.018976 1.925026 8.128762 4.392296 35 H 5.106487 6.100388 3.316503 10.930582 6.141487 36 H 6.957725 8.970570 3.347953 7.718755 8.264902 37 H 6.898729 9.103306 4.065837 5.634892 8.117136 38 H 8.059107 10.298268 5.827809 3.491498 9.117046 39 H 6.625638 8.681237 4.887633 3.492212 7.495416 40 H 5.167552 7.238843 2.525563 5.645398 6.259184 41 H 4.124601 4.412985 4.937200 10.679665 4.471881 42 H 7.022605 6.023984 8.283295 14.882927 6.958535 43 H 6.649931 5.944130 7.440706 14.656579 6.867211 44 H 3.262947 3.968443 4.036680 10.874891 4.124994 45 H 2.523219 4.196268 2.737834 9.113316 3.756668 46 H 5.645678 6.911309 3.002025 9.651243 6.644047 47 H 6.656641 7.875637 3.486527 10.576426 7.732702 48 H 6.074328 6.860945 4.184691 11.331213 6.938546 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346466 1.553549 0.000000 14 C 4.760472 2.549200 1.563821 0.000000 15 C 5.839389 3.921314 2.560320 1.535519 0.000000 16 C 5.443261 2.968091 2.521186 1.506490 2.487515 17 C 7.221024 4.774959 4.810116 3.917141 4.683921 18 C 6.669085 4.355398 4.256064 3.668841 4.359580 19 C 10.331741 8.891817 8.888473 8.909163 9.276967 20 C 7.373612 5.318902 5.260984 4.931322 5.495002 21 C 8.342018 6.338725 6.491646 6.137466 6.787018 22 C 9.213091 7.410282 7.553645 7.333919 7.902463 23 C 9.216909 7.603654 7.587296 7.527946 7.942427 24 C 8.350141 6.780060 6.569402 6.589086 6.879150 25 C 7.385814 5.594932 5.321919 5.229740 5.568058 26 C 3.218354 2.512439 1.526216 2.538110 3.003436 27 C 3.606831 3.567895 2.533199 3.629258 3.682257 28 C 4.238076 4.702652 3.806464 4.778923 4.684791 29 C 4.539340 5.064520 4.351074 5.133808 5.125894 30 C 4.231276 4.383475 3.849078 4.427612 4.658529 31 C 3.574324 3.107887 2.562984 3.125103 3.624822 32 H 3.132001 4.461947 5.200805 6.636767 7.616062 33 H 1.080474 2.854694 3.539695 4.812785 5.838525 34 H 4.377367 2.655999 1.924540 2.487249 3.074889 35 H 4.871922 2.749842 2.166451 1.092095 2.154447 36 H 8.144870 5.732922 5.869128 4.953807 5.683842 37 H 8.579851 6.488056 6.780944 6.303452 7.067000 38 H 10.040587 8.262517 8.509982 8.263264 8.882836 39 H 8.604036 7.243335 6.914109 7.064306 7.216186 40 H 6.853697 5.129646 4.619154 4.608364 4.789406 41 H 3.914872 3.808135 2.725533 3.871165 3.833128 42 H 5.362802 6.109109 5.433931 6.185438 6.093712 43 H 4.885537 5.066542 4.698368 5.102203 5.371527 44 H 2.733062 1.090353 2.190389 2.807512 4.226514 45 H 3.308903 1.090307 2.180507 2.762172 4.198938 46 H 6.024484 4.220781 2.782030 2.169589 1.092042 47 H 6.795268 4.715256 3.510884 2.171453 1.092338 48 H 5.800461 4.242325 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613605 5.702110 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716916 3.034752 2.503540 3.719555 1.400270 22 C 5.972903 4.411613 3.775451 2.453541 2.420886 23 C 6.316405 5.202676 4.266712 1.435407 2.792119 24 C 5.538520 4.939373 3.764810 2.453730 2.421042 25 C 4.155921 3.756647 2.486863 3.720023 1.399888 26 C 3.866643 6.243109 5.748415 10.258335 6.749355 27 C 4.882132 7.240725 6.554647 10.497529 7.363625 28 C 6.137796 8.534619 7.908685 11.833294 8.745127 29 C 6.585756 8.991463 8.551206 12.879047 9.538996 30 C 5.874260 8.214329 7.955352 12.693653 9.079828 31 C 4.527888 6.848518 6.598280 11.451046 7.747307 32 H 6.813583 8.023830 7.121825 8.900269 7.202441 33 H 5.697547 7.608567 7.193672 11.236412 8.050524 34 H 2.451997 4.194235 3.174504 7.071610 3.771576 35 H 2.120065 4.267415 4.329160 9.789928 5.699102 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822883 2.753563 2.729251 4.584709 2.161175 38 H 6.859452 5.077057 4.648563 2.675478 3.403655 39 H 6.179952 5.875691 4.633374 2.675763 3.404001 40 H 3.778790 4.023065 2.686563 4.593497 2.150984 41 H 4.904000 7.143176 6.283061 9.739455 6.904959 42 H 7.650927 10.059264 9.629033 13.897653 10.610875 43 H 6.517918 8.773550 8.655007 13.585556 9.854569 44 H 3.355891 5.095275 4.950997 9.787816 6.059358 45 H 2.579875 3.931254 3.509411 8.029944 4.423669 46 H 2.771801 4.805591 4.202186 8.590254 5.102634 47 H 2.697384 4.501012 4.416687 9.468517 5.611690 48 H 3.440366 5.716448 5.412403 10.249452 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789325 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386113 0.000000 26 C 8.005679 9.042172 8.997692 7.904402 6.702306 27 C 8.678485 9.580643 9.337006 8.131203 7.056151 28 C 10.061681 10.963921 10.697461 9.471487 8.420874 29 C 10.818124 11.820055 11.680442 10.509907 9.377782 30 C 10.293787 11.396288 11.419280 10.342843 9.121058 31 C 8.937347 10.064306 10.147521 9.121746 7.867534 32 H 7.960987 8.394938 8.119213 7.370169 6.881551 33 H 9.047384 10.006065 10.068928 9.184593 8.136922 34 H 5.091055 5.977837 5.817870 4.708874 3.526319 35 H 6.793410 8.061477 8.385652 7.534652 6.162429 36 H 2.942681 4.262043 5.272454 5.281620 4.281392 37 H 1.084389 2.133379 3.385674 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873299 3.408708 2.157098 1.083981 2.147618 40 H 3.395756 3.872755 3.390708 2.142400 1.083569 41 H 8.238491 9.025715 8.650149 7.391608 6.418405 42 H 11.896112 12.886889 12.719254 11.529063 10.418876 43 H 11.021556 12.176232 12.282559 11.252435 9.997902 44 H 6.996637 8.149018 8.469401 7.717610 6.493440 45 H 5.341919 6.429287 6.724764 6.024501 4.851860 46 H 6.461385 7.448545 7.318890 6.159252 4.927766 47 H 6.817027 7.974641 8.117520 7.145065 5.828668 48 H 7.844008 8.946133 8.937895 7.824505 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558383 5.491002 6.267694 7.034794 7.088541 33 H 3.050973 3.546326 3.921082 3.901362 3.445878 34 H 3.196726 3.609197 4.993516 5.876998 5.634876 35 H 2.758591 4.040290 4.998819 5.055935 4.099686 36 H 7.296769 8.315926 9.604796 10.031291 9.209686 37 H 8.304482 9.118018 10.486865 11.128952 10.480282 38 H 10.013491 10.596782 11.980951 12.806969 12.337485 39 H 8.131380 8.173722 9.460912 10.592110 10.566684 40 H 5.897926 6.136974 7.479937 8.485709 8.319991 41 H 2.146071 1.081635 2.145965 3.402896 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753124 3.993518 4.929167 4.988495 4.059698 45 H 3.461373 4.469060 5.690011 6.121760 5.431181 46 H 3.332414 3.678403 4.770485 5.475864 5.248014 47 H 4.010067 4.742928 5.666530 5.989639 5.425123 48 H 2.668694 3.205901 3.956521 4.270603 3.875147 31 32 33 34 35 31 C 0.000000 32 H 6.397964 0.000000 33 H 2.983399 4.162814 0.000000 34 H 4.434693 5.028140 4.942262 0.000000 35 H 2.824040 7.125563 4.716785 3.490234 0.000000 36 H 7.846207 8.838124 8.537167 5.234510 5.212475 37 H 9.101646 8.418641 9.218604 5.621523 6.806370 38 H 10.990848 9.141495 10.837579 6.998550 8.928213 39 H 9.422095 7.418029 9.465203 4.995655 8.072098 40 H 7.124508 6.528343 7.565126 2.751904 5.623880 41 H 3.367035 5.153641 4.130058 3.169735 4.522752 42 H 3.386796 7.792937 4.663340 6.930434 6.063193 43 H 2.135623 7.880964 3.960699 6.556436 4.572400 44 H 2.822177 5.161152 2.695158 3.633996 2.562057 45 H 4.114048 4.606092 3.796253 2.540252 3.070559 46 H 4.258798 7.390750 6.181442 2.647043 3.061419 47 H 4.432380 8.587009 6.758010 3.887970 2.512294 48 H 3.076402 7.833020 5.641088 3.742166 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726896 2.457286 0.000000 39 H 6.291962 4.957421 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472026 0.000000 41 H 8.218911 8.789521 10.064164 7.331649 5.454539 42 H 11.095212 12.212020 13.878316 11.570482 9.507091 43 H 9.719877 11.124374 13.085676 11.528652 9.238330 44 H 5.985314 7.000005 8.945150 8.242366 6.076055 45 H 4.836723 5.447673 7.241234 6.599037 4.561716 46 H 5.816449 6.898887 8.475456 6.380485 4.040446 47 H 5.392986 7.007421 8.908421 7.556049 5.157860 48 H 6.714273 8.125768 9.936612 8.085477 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476362 5.985466 4.539452 0.000000 45 H 4.538420 7.176934 6.087829 1.771894 0.000000 46 H 3.518056 6.435685 6.082405 4.762044 4.411712 47 H 4.911843 6.909029 6.005487 4.906291 4.853276 48 H 3.563984 5.171785 4.573261 4.423882 4.756473 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652716057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4228149331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000037 0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3657 3469. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3657 3469. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000001875 0.000001059 2 9 0.000000469 0.000001749 0.000001144 3 9 -0.000001506 -0.000000654 -0.000000728 4 8 -0.000000177 -0.000000389 -0.000000654 5 7 0.000001545 -0.000000348 -0.000000055 6 7 0.000001784 -0.000001544 -0.000000520 7 7 0.000001787 -0.000001286 -0.000000616 8 7 -0.000000278 0.000000429 0.000000620 9 7 0.000000300 -0.000003240 -0.000001665 10 6 0.000001972 -0.000001718 -0.000000766 11 6 0.000002070 -0.000000604 0.000000180 12 6 0.000000850 0.000000478 0.000000488 13 6 -0.000000137 0.000000400 0.000000342 14 6 -0.000000283 0.000001359 0.000000578 15 6 -0.000001894 0.000001542 0.000000640 16 6 -0.000000352 0.000001082 0.000000646 17 6 0.000000215 0.000001412 0.000001034 18 6 -0.000000020 0.000000328 -0.000000054 19 6 -0.000000287 -0.000002341 -0.000001622 20 6 -0.000000240 -0.000000280 -0.000000117 21 6 0.000000318 -0.000000209 -0.000000224 22 6 0.000000418 -0.000001035 -0.000000200 23 6 -0.000000225 -0.000001812 -0.000001317 24 6 -0.000000345 -0.000001801 -0.000001388 25 6 -0.000000580 -0.000000853 -0.000000943 26 6 -0.000000242 0.000000417 0.000000486 27 6 -0.000000820 -0.000000142 -0.000000358 28 6 -0.000001107 0.000000021 0.000000007 29 6 -0.000000864 0.000000739 0.000000106 30 6 -0.000000376 0.000001355 0.000000875 31 6 -0.000000517 0.000001498 0.000000662 32 1 0.000002329 -0.000002416 -0.000000972 33 1 0.000001888 -0.000000024 0.000000488 34 1 -0.000000623 -0.000000315 -0.000000223 35 1 -0.000000263 0.000001851 0.000001054 36 1 0.000000498 0.000001517 0.000001119 37 1 0.000001067 0.000000102 0.000000299 38 1 0.000000979 -0.000001085 -0.000000519 39 1 -0.000000982 -0.000002248 -0.000001605 40 1 -0.000000975 -0.000001011 -0.000000787 41 1 -0.000001090 -0.000000677 -0.000000625 42 1 -0.000001042 0.000000805 0.000000235 43 1 -0.000000049 0.000001889 0.000001205 44 1 0.000001493 0.000000730 0.000000904 45 1 0.000001182 0.000000257 0.000000422 46 1 -0.000002011 0.000000766 0.000000058 47 1 -0.000001991 0.000001976 0.000000811 48 1 -0.000001913 0.000001452 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003240 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000503 RMS 0.000000101 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= -2.81D-10 DEPred=-1.46D-10 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00093 0.00137 0.00390 0.00406 0.00558 Eigenvalues --- 0.00611 0.00853 0.00916 0.01196 0.01459 Eigenvalues --- 0.01491 0.01644 0.01687 0.01809 0.01935 Eigenvalues --- 0.01964 0.02010 0.02076 0.02090 0.02142 Eigenvalues --- 0.02156 0.02201 0.02227 0.02248 0.02339 Eigenvalues --- 0.02458 0.02501 0.02605 0.02669 0.02853 Eigenvalues --- 0.03134 0.03260 0.03631 0.03941 0.04085 Eigenvalues --- 0.04524 0.04999 0.05133 0.05255 0.05291 Eigenvalues --- 0.05324 0.05560 0.06081 0.06265 0.06639 Eigenvalues --- 0.07366 0.07870 0.08195 0.08928 0.10695 Eigenvalues --- 0.10891 0.11667 0.12160 0.12889 0.13146 Eigenvalues --- 0.13719 0.14120 0.14336 0.14512 0.14772 Eigenvalues --- 0.15054 0.15455 0.15585 0.15861 0.16520 Eigenvalues --- 0.16938 0.17909 0.18318 0.18852 0.19128 Eigenvalues --- 0.19731 0.19962 0.21166 0.21517 0.21662 Eigenvalues --- 0.22195 0.22394 0.22516 0.22902 0.22963 Eigenvalues --- 0.23572 0.24303 0.24867 0.25237 0.26262 Eigenvalues --- 0.26656 0.26889 0.27399 0.29004 0.29786 Eigenvalues --- 0.30011 0.30514 0.32201 0.32249 0.33117 Eigenvalues --- 0.33467 0.34251 0.34462 0.34586 0.34739 Eigenvalues --- 0.34871 0.35107 0.35319 0.35489 0.35566 Eigenvalues --- 0.35684 0.35721 0.35808 0.35998 0.36120 Eigenvalues --- 0.36521 0.36932 0.37096 0.38184 0.38726 Eigenvalues --- 0.40086 0.41367 0.42089 0.42569 0.42813 Eigenvalues --- 0.43483 0.45102 0.45778 0.46986 0.47326 Eigenvalues --- 0.47735 0.48594 0.49057 0.49696 0.50366 Eigenvalues --- 0.51497 0.51581 0.52552 0.52755 0.57951 Eigenvalues --- 0.59721 0.61955 1.23419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-5.61134790D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64614 0.13669 0.27870 -0.06112 -0.00041 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 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 0.000011 0.000004 NO Predicted change in Energy=-1.039410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992846 7.928304 6.677978 2 9 0 -2.006143 10.812795 2.835730 3 9 0 2.412811 9.468082 0.000667 4 8 0 1.072941 8.393326 4.472265 5 7 0 1.117116 11.170512 5.083937 6 7 0 2.152920 10.907381 5.912665 7 7 0 2.697900 12.553070 4.460835 8 7 0 -0.511529 7.358188 6.486445 9 7 0 3.790073 4.280700 11.977658 10 6 0 3.071653 11.761003 5.500550 11 6 0 1.462144 12.146970 4.227127 12 6 0 -0.104720 10.396378 5.145725 13 6 0 -0.064387 9.169142 4.194000 14 6 0 -1.365318 8.319915 4.372673 15 6 0 -1.374339 7.104776 3.433965 16 6 0 -1.499578 7.859698 5.800848 17 6 0 -2.209198 7.235892 8.041018 18 6 0 -0.890983 7.007021 7.765563 19 6 0 2.997947 4.743158 11.267736 20 6 0 0.109635 6.428530 8.681397 21 6 0 -0.108241 6.397960 10.064274 22 6 0 0.833016 5.842872 10.916216 23 6 0 2.017514 5.315249 10.389182 24 6 0 2.251085 5.347959 9.010036 25 6 0 1.300349 5.901880 8.167075 26 6 0 0.062929 9.652253 2.751874 27 6 0 1.188419 9.324847 1.997792 28 6 0 1.313927 9.798803 0.702161 29 6 0 0.353924 10.599532 0.106110 30 6 0 -0.774584 10.932292 0.847012 31 6 0 -0.898506 10.457769 2.141544 32 1 0 4.043326 11.818550 5.970418 33 1 0 0.791360 12.526662 3.469956 34 1 0 0.903435 7.945393 5.320771 35 1 0 -2.219729 8.957751 4.136416 36 1 0 -2.757687 7.022370 8.946280 37 1 0 -1.011274 6.825160 10.486090 38 1 0 0.658530 5.824691 11.985782 39 1 0 3.169596 4.939241 8.604693 40 1 0 1.474971 5.923468 7.097887 41 1 0 1.961452 8.704525 2.430868 42 1 0 0.486532 10.952836 -0.909188 43 1 0 -1.557677 11.555703 0.432474 44 1 0 -0.946342 11.045146 4.901508 45 1 0 -0.209532 10.061791 6.178117 46 1 0 -0.495485 6.482381 3.615059 47 1 0 -2.271227 6.503855 3.600364 48 1 0 -1.365538 7.427226 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904768 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648875 4.244153 4.790150 0.000000 5 N 5.472173 3.864860 5.515136 2.844092 0.000000 6 N 5.994958 5.174388 6.090225 3.092181 1.352375 7 N 7.660860 5.272337 5.430609 4.465880 2.190570 8 N 2.553165 5.243655 7.420831 2.763870 4.376452 9 N 9.348776 12.642755 13.124561 8.979278 10.106316 10 C 7.270080 5.812433 5.995020 4.048885 2.083857 11 C 6.606872 3.968000 5.093443 3.781721 1.344112 12 C 4.096396 3.020743 5.802699 2.419225 1.447752 13 C 4.035555 2.883906 4.879540 1.404577 2.488658 14 C 2.848972 2.997883 5.891263 2.441396 3.846333 15 C 3.717712 3.808736 5.631630 2.954252 5.045787 16 C 1.733180 4.215367 7.178843 2.944104 4.280484 17 C 1.717969 6.319058 9.539019 4.984786 5.940533 18 C 2.539573 6.326986 8.790079 4.077334 5.343991 19 C 8.191497 11.531701 12.231685 7.950333 9.115250 20 C 3.986026 7.607242 9.481486 4.743962 6.036815 21 C 4.704243 8.680130 10.819313 6.053697 7.005892 22 C 6.078561 9.902283 11.609784 6.934470 7.904425 23 C 6.760532 10.171896 11.194799 6.736222 7.952387 24 C 6.292495 9.279574 9.908093 5.590497 7.113527 25 C 4.975473 7.967008 8.980288 4.462134 6.107192 26 C 5.265364 2.373805 3.622844 2.358976 2.975726 27 C 6.429421 3.622342 2.346947 2.646522 3.596645 28 C 7.599833 4.074698 1.344996 4.030772 4.595681 29 C 7.843838 3.614723 2.351662 4.944456 5.068259 30 C 6.924218 2.342224 3.608282 4.796056 4.646161 31 C 5.600330 1.354548 4.065421 3.685212 3.637088 32 H 8.071083 6.887227 6.619758 4.774915 3.125461 33 H 6.764357 3.341498 4.901018 4.262438 2.133118 34 H 4.125931 4.781534 5.735878 0.974340 3.240855 35 H 2.849037 2.275652 6.230993 3.357536 4.114444 36 H 2.453816 7.229867 10.617888 6.047317 6.865776 37 H 4.432298 8.684412 11.342552 6.555089 7.252268 38 H 6.777206 10.756632 12.648904 7.951262 8.742058 39 H 7.114943 9.724600 9.752558 5.779587 7.445612 40 H 4.914986 7.361363 7.988390 3.627082 5.631655 41 H 6.571570 4.511156 2.587010 2.248021 3.719243 42 H 8.878004 4.500828 2.596705 5.987905 6.030138 43 H 7.363699 2.555127 4.506594 5.765474 5.379498 44 H 4.130221 2.333368 6.147299 3.360640 2.075297 45 H 3.542382 3.868252 6.737215 2.708956 2.046091 46 H 4.208204 4.652089 5.516922 2.616576 5.170750 47 H 3.467203 4.384279 6.609438 3.938753 5.954792 48 H 4.613295 3.474301 4.914454 3.348681 5.237449 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474963 6.433532 0.000000 9 N 9.131118 11.230654 7.624180 0.000000 10 C 1.320067 1.359437 5.761594 9.920887 0.000000 11 C 2.203359 1.321601 5.650871 11.285752 2.088324 12 C 2.438496 3.602093 3.345688 9.962241 3.475262 13 C 3.300263 4.376344 2.955469 9.966898 4.273120 14 C 4.630827 5.868314 2.474250 10.036390 5.727120 15 C 5.748506 6.879062 3.182184 10.375030 6.761514 16 C 4.758321 6.437561 1.302996 8.884966 6.017184 17 C 6.085869 8.072775 2.305153 7.760254 7.403917 18 C 5.283123 7.386472 1.379654 6.861986 6.590380 19 C 8.209050 10.364297 6.481939 1.159880 9.083833 20 C 5.648097 7.875421 2.463315 5.387405 6.879434 21 C 6.533268 8.783982 3.726330 4.831219 7.726677 22 C 7.240643 9.496130 4.871021 3.508736 8.328577 23 C 7.164460 9.380526 5.079469 2.595287 8.158289 24 C 6.364788 8.532790 4.247536 3.509174 7.356423 25 C 5.555563 7.741297 2.868492 4.831925 6.676615 26 C 3.991744 4.275320 4.420380 11.307532 4.588515 27 C 4.331386 4.332035 5.187059 11.480843 4.663769 28 C 5.392792 4.860966 6.538107 12.795218 5.473972 29 C 6.086645 5.317345 7.208607 13.880506 6.151020 30 C 5.850790 5.267331 6.681814 13.746675 6.093908 31 C 4.871828 4.764822 5.351199 12.525498 5.361297 32 H 2.099333 2.151402 6.395922 9.642109 1.080850 33 H 3.231524 2.148821 6.124530 12.221668 3.147901 34 H 3.268780 5.018991 1.925027 8.128764 4.392308 35 H 5.106485 6.100380 3.316503 10.930582 6.141483 36 H 6.957744 8.970579 3.347953 7.718754 8.264920 37 H 6.898759 9.103330 4.065836 5.634890 8.117170 38 H 8.059137 10.298298 5.827809 3.491495 9.117083 39 H 6.625658 8.681269 4.887633 3.492215 7.495447 40 H 5.167568 7.238869 2.525562 5.645401 6.259209 41 H 4.124578 4.412982 4.937202 10.679667 4.471862 42 H 7.022578 6.023955 8.283298 14.882930 6.958500 43 H 6.649913 5.944103 7.440708 14.656581 6.867185 44 H 3.262951 3.968441 4.036676 10.874891 4.124995 45 H 2.523226 4.196271 2.737835 9.113316 3.756673 46 H 5.645677 6.911317 3.002025 9.651242 6.644050 47 H 6.656641 7.875635 3.486530 10.576428 7.732702 48 H 6.074318 6.860938 4.184691 11.331212 6.938536 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346469 1.553549 0.000000 14 C 4.760470 2.549199 1.563820 0.000000 15 C 5.839389 3.921313 2.560320 1.535518 0.000000 16 C 5.443262 2.968090 2.521186 1.506490 2.487515 17 C 7.221026 4.774958 4.810116 3.917141 4.683921 18 C 6.669094 4.355399 4.256065 3.668841 4.359580 19 C 10.331762 8.891820 8.888473 8.909162 9.276965 20 C 7.373626 5.318905 5.260986 4.931321 5.495001 21 C 8.342033 6.338729 6.491648 6.137465 6.787016 22 C 9.213108 7.410285 7.553647 7.333919 7.902461 23 C 9.216929 7.603657 7.587297 7.527945 7.942425 24 C 8.350162 6.780063 6.569403 6.589085 6.879148 25 C 7.385832 5.594934 5.321919 5.229738 5.568056 26 C 3.218352 2.512439 1.526215 2.538110 3.003436 27 C 3.606832 3.567894 2.533198 3.629258 3.682260 28 C 4.238070 4.702650 3.806463 4.778925 4.684796 29 C 4.539328 5.064518 4.351074 5.133810 5.125898 30 C 4.231261 4.383475 3.849079 4.427614 4.658531 31 C 3.574315 3.107888 2.562985 3.125103 3.624821 32 H 3.132000 4.461948 5.200800 6.636766 7.616059 33 H 1.080474 2.854693 3.539701 4.812783 5.838527 34 H 4.377380 2.656001 1.924539 2.487247 3.074887 35 H 4.871913 2.749839 2.166450 1.092095 2.154446 36 H 8.144871 5.732921 5.869129 4.953807 5.683842 37 H 8.579865 6.488061 6.780947 6.303452 7.066999 38 H 10.040604 8.262521 8.509984 8.263264 8.882835 39 H 8.604059 7.243338 6.914110 7.064304 7.216184 40 H 6.853715 5.129648 4.619154 4.608361 4.789403 41 H 3.914880 3.808133 2.725532 3.871166 3.833132 42 H 5.362789 6.109107 5.433931 6.185441 6.093717 43 H 4.885520 5.066542 4.698368 5.102205 5.371528 44 H 2.733059 1.090353 2.190389 2.807506 4.226509 45 H 3.308903 1.090307 2.180507 2.762174 4.198939 46 H 6.024492 4.220783 2.782033 2.169589 1.092042 47 H 6.795266 4.715255 3.510884 2.171453 1.092338 48 H 5.800458 4.242323 2.824928 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702110 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716916 3.034751 2.503540 3.719555 1.400269 22 C 5.972902 4.411613 3.775450 2.453541 2.420886 23 C 6.316404 5.202676 4.266711 1.435407 2.792118 24 C 5.538519 4.939373 3.764810 2.453730 2.421042 25 C 4.155920 3.756647 2.486863 3.720023 1.399888 26 C 3.866643 6.243109 5.748416 10.258336 6.749357 27 C 4.882133 7.240726 6.554648 10.497529 7.363627 28 C 6.137797 8.534620 7.908687 11.833294 8.745128 29 C 6.585758 8.991465 8.551208 12.879048 9.538999 30 C 5.874261 8.214330 7.955354 12.693654 9.079830 31 C 4.527888 6.848518 6.598281 11.451048 7.747309 32 H 6.813593 8.023852 7.121851 8.900313 7.202476 33 H 5.697545 7.608562 7.193675 11.236429 8.050534 34 H 2.451997 4.194237 3.174506 7.071611 3.771578 35 H 2.120065 4.267415 4.329160 9.789927 5.699101 36 H 3.489656 1.079784 2.208826 6.611451 2.940127 37 H 4.822883 2.753561 2.729251 4.584709 2.161174 38 H 6.859453 5.077058 4.648563 2.675477 3.403655 39 H 6.179951 5.875692 4.633374 2.675763 3.404001 40 H 3.778788 4.023065 2.686563 4.593498 2.150984 41 H 4.904001 7.143177 6.283063 9.739455 6.904961 42 H 7.650930 10.059266 9.629035 13.897654 10.610878 43 H 6.517919 8.773551 8.655009 13.585557 9.854571 44 H 3.355884 5.095267 4.950993 9.787815 6.059356 45 H 2.579877 3.931256 3.509413 8.029943 4.423671 46 H 2.771801 4.805590 4.202184 8.590251 5.102631 47 H 2.697385 4.501015 4.416688 9.468518 5.611691 48 H 3.440366 5.716449 5.412402 10.249449 6.538356 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005681 9.042173 8.997693 7.904402 6.702306 27 C 8.678486 9.580644 9.337006 8.131203 7.056151 28 C 10.061683 10.963922 10.697461 9.471487 8.420875 29 C 10.818126 11.820057 11.680443 10.509908 9.377783 30 C 10.293790 11.396290 11.419282 10.342844 9.121059 31 C 8.937350 10.064308 10.147522 9.121747 7.867535 32 H 7.961028 8.394983 8.119256 7.370208 6.881584 33 H 9.047392 10.006077 10.068944 9.184611 8.136936 34 H 5.091057 5.977839 5.817871 4.708875 3.526320 35 H 6.793410 8.061477 8.385651 7.534651 6.162427 36 H 2.942679 4.262043 5.272454 5.281621 4.281392 37 H 1.084388 2.133379 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157661 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083982 2.147619 40 H 3.395755 3.872755 3.390708 2.142400 1.083569 41 H 8.238492 9.025716 8.650150 7.391609 6.418406 42 H 11.896114 12.886891 12.719255 11.529064 10.418877 43 H 11.021558 12.176234 12.282560 11.252437 9.997903 44 H 6.996635 8.149017 8.469399 7.717609 6.493437 45 H 5.341922 6.429289 6.724765 6.024501 4.851860 46 H 6.461382 7.448541 7.318886 6.159248 4.927763 47 H 6.817027 7.974641 8.117520 7.145065 5.828669 48 H 7.844007 8.946131 8.937892 7.824502 6.542442 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558366 5.490975 6.267657 7.034757 7.088512 33 H 3.050981 3.546342 3.921094 3.901364 3.445872 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758589 4.040290 4.998820 5.055937 4.099687 36 H 7.296769 8.315927 9.604797 10.031293 9.209687 37 H 8.304485 9.118020 10.486867 11.128955 10.480285 38 H 10.013493 10.596783 11.980952 12.806971 12.337488 39 H 8.131381 8.173722 9.460912 10.592111 10.566685 40 H 5.897926 6.136975 7.479938 8.485710 8.319992 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377208 2.162173 1.083382 44 H 2.753127 3.993520 4.929169 4.988498 4.059702 45 H 3.461373 4.469057 5.690008 6.121758 5.431182 46 H 3.332417 3.678410 4.770493 5.475871 5.248018 47 H 4.010066 4.742930 5.666533 5.989642 5.425122 48 H 2.668692 3.205902 3.956524 4.270607 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397945 0.000000 33 H 2.983395 4.162813 0.000000 34 H 4.434693 5.028151 4.942277 0.000000 35 H 2.824039 7.125559 4.716774 3.490232 0.000000 36 H 7.846207 8.838150 8.537160 5.234511 5.212475 37 H 9.101649 8.418683 9.218609 5.621526 6.806370 38 H 10.990851 9.141542 10.837590 6.998552 8.928213 39 H 9.422096 7.418066 9.465225 4.995656 8.072097 40 H 7.124508 6.528371 7.565143 2.751905 5.623878 41 H 3.367036 5.153617 4.130079 3.169735 4.522753 42 H 3.386796 7.792895 4.663341 6.930433 6.063195 43 H 2.135623 7.880935 3.960686 6.556436 4.572401 44 H 2.822181 5.161154 2.695152 3.633995 2.562050 45 H 4.114050 4.606098 3.796250 2.540252 3.070561 46 H 4.258801 7.390752 6.181453 2.647042 3.061419 47 H 4.432376 8.587009 6.758007 3.887970 2.512292 48 H 3.076400 7.833008 5.641089 3.742162 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726896 2.457287 0.000000 39 H 6.291963 4.957421 4.303631 0.000000 40 H 4.747583 4.298184 4.956597 2.472027 0.000000 41 H 8.218912 8.789523 10.064166 7.331649 5.454540 42 H 11.095215 12.212023 13.878318 11.570483 9.507093 43 H 9.719878 11.124378 13.085679 11.528653 9.238331 44 H 5.985305 7.000004 8.945149 8.242366 6.076054 45 H 4.836725 5.447678 7.241237 6.599037 4.561715 46 H 5.816448 6.898884 8.475453 6.380481 4.040442 47 H 5.392988 7.007420 8.908422 7.556049 5.157860 48 H 6.714275 8.125767 9.936610 8.085473 5.700015 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476364 5.985469 4.539457 0.000000 45 H 4.538416 7.176933 6.087831 1.771894 0.000000 46 H 3.518064 6.435693 6.082409 4.762043 4.411713 47 H 4.911847 6.909033 6.005485 4.906284 4.853279 48 H 3.563985 5.171790 4.573263 4.423879 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4651943068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227376170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3668 3578. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3668 3578. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 0.000001842 0.000001351 2 9 0.000000404 0.000001912 0.000001364 3 9 -0.000001696 -0.000000484 -0.000000609 4 8 -0.000000383 -0.000000377 -0.000000297 5 7 0.000001386 -0.000000707 0.000000041 6 7 0.000001720 -0.000001119 -0.000000113 7 7 0.000001997 -0.000001383 -0.000000637 8 7 -0.000000358 0.000000437 -0.000000005 9 7 -0.000000147 -0.000002920 -0.000002270 10 6 0.000002012 -0.000001918 -0.000000454 11 6 0.000001838 -0.000000389 -0.000000195 12 6 0.000001497 0.000000391 0.000000292 13 6 -0.000000205 0.000000244 0.000000413 14 6 -0.000000610 0.000001341 0.000000559 15 6 -0.000001787 0.000001317 0.000000541 16 6 -0.000000026 0.000001017 0.000000687 17 6 0.000000267 0.000001203 0.000000839 18 6 -0.000000233 0.000000582 0.000000374 19 6 -0.000000041 -0.000002692 -0.000001016 20 6 -0.000000141 -0.000000307 -0.000000654 21 6 0.000000543 -0.000000308 0.000000305 22 6 0.000000303 -0.000001128 -0.000000341 23 6 0.000000181 -0.000001780 -0.000001384 24 6 -0.000000708 -0.000001568 -0.000001401 25 6 -0.000000340 -0.000001182 -0.000000783 26 6 -0.000000412 0.000000742 0.000000314 27 6 -0.000000797 -0.000000067 -0.000000303 28 6 -0.000001046 -0.000000119 -0.000000490 29 6 -0.000000905 0.000000710 0.000000350 30 6 -0.000000266 0.000001297 0.000000727 31 6 -0.000000114 0.000001237 0.000000654 32 1 0.000002271 -0.000002441 -0.000001023 33 1 0.000001763 -0.000000029 0.000000315 34 1 -0.000000496 -0.000000195 -0.000000387 35 1 -0.000000362 0.000001850 0.000001030 36 1 0.000000442 0.000001556 0.000001006 37 1 0.000000919 0.000000257 0.000000426 38 1 0.000000920 -0.000001038 -0.000000516 39 1 -0.000001002 -0.000002218 -0.000001620 40 1 -0.000000942 -0.000000922 -0.000000767 41 1 -0.000001111 -0.000000665 -0.000000587 42 1 -0.000001013 0.000000725 0.000000299 43 1 -0.000000063 0.000001865 0.000001227 44 1 0.000001442 0.000000879 0.000000805 45 1 0.000001289 0.000000273 0.000000448 46 1 -0.000002028 0.000000810 0.000000093 47 1 -0.000002005 0.000001965 0.000000823 48 1 -0.000001964 0.000001507 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002920 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000559 RMS 0.000000100 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 5.41D-11 DEPred=-1.04D-11 R=-5.21D+00 Trust test=-5.21D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00014 0.00058 0.00211 0.00359 0.00431 Eigenvalues --- 0.00612 0.00722 0.00920 0.01015 0.01350 Eigenvalues --- 0.01455 0.01561 0.01615 0.01712 0.01804 Eigenvalues --- 0.01878 0.01937 0.02024 0.02079 0.02109 Eigenvalues --- 0.02120 0.02156 0.02232 0.02260 0.02279 Eigenvalues --- 0.02334 0.02450 0.02522 0.02744 0.02856 Eigenvalues --- 0.03036 0.03227 0.03475 0.03965 0.04223 Eigenvalues --- 0.04332 0.04585 0.05037 0.05233 0.05302 Eigenvalues --- 0.05365 0.05557 0.06111 0.06199 0.06747 Eigenvalues --- 0.07446 0.08051 0.08595 0.09000 0.10273 Eigenvalues --- 0.10817 0.11542 0.11968 0.12974 0.13436 Eigenvalues --- 0.13695 0.13776 0.14042 0.14562 0.14596 Eigenvalues --- 0.15033 0.15462 0.15518 0.15977 0.16483 Eigenvalues --- 0.16924 0.17531 0.17601 0.19004 0.19261 Eigenvalues --- 0.19319 0.20086 0.20453 0.20860 0.21318 Eigenvalues --- 0.21735 0.22046 0.22307 0.22508 0.22686 Eigenvalues --- 0.23218 0.23986 0.24458 0.24759 0.25234 Eigenvalues --- 0.26301 0.26853 0.27332 0.28396 0.28771 Eigenvalues --- 0.29673 0.30273 0.31319 0.32347 0.33151 Eigenvalues --- 0.33508 0.33633 0.34301 0.34499 0.34622 Eigenvalues --- 0.34768 0.35028 0.35258 0.35376 0.35508 Eigenvalues --- 0.35567 0.35600 0.35723 0.35838 0.36077 Eigenvalues --- 0.36465 0.36768 0.36948 0.38349 0.38793 Eigenvalues --- 0.39748 0.40530 0.41169 0.42227 0.43026 Eigenvalues --- 0.43902 0.45005 0.45496 0.46177 0.46743 Eigenvalues --- 0.47642 0.48208 0.48821 0.49290 0.50361 Eigenvalues --- 0.50688 0.51734 0.52219 0.53565 0.57623 Eigenvalues --- 0.58575 0.62086 1.21958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-5.56064425D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24727 0.41831 0.07808 0.27750 -0.02116 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73586 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 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0.00000 0.01586 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13789 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13837 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 0.00000 0.00000 0.02731 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 0.00000 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.081289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992849 7.928294 6.677974 2 9 0 -2.006143 10.812799 2.835731 3 9 0 2.412806 9.468082 0.000664 4 8 0 1.072939 8.393324 4.472261 5 7 0 1.117118 11.170506 5.083941 6 7 0 2.152915 10.907376 5.912679 7 7 0 2.697910 12.553058 4.460847 8 7 0 -0.511529 7.358188 6.486443 9 7 0 3.790080 4.280718 11.977660 10 6 0 3.071652 11.760995 5.500569 11 6 0 1.462156 12.146960 4.227130 12 6 0 -0.104721 10.396376 5.145724 13 6 0 -0.064388 9.169141 4.193998 14 6 0 -1.365321 8.319915 4.372670 15 6 0 -1.374344 7.104778 3.433961 16 6 0 -1.499579 7.859696 5.800845 17 6 0 -2.209200 7.235884 8.041014 18 6 0 -0.890984 7.007019 7.765560 19 6 0 2.997951 4.743170 11.267737 20 6 0 0.109636 6.428530 8.681394 21 6 0 -0.108239 6.397965 10.064272 22 6 0 0.833019 5.842880 10.916215 23 6 0 2.017517 5.315256 10.389181 24 6 0 2.251087 5.347961 9.010036 25 6 0 1.300350 5.901879 8.167073 26 6 0 0.062927 9.652253 2.751872 27 6 0 1.188416 9.324846 1.997789 28 6 0 1.313924 9.798803 0.702158 29 6 0 0.353921 10.599535 0.106109 30 6 0 -0.774586 10.932296 0.847012 31 6 0 -0.898507 10.457771 2.141544 32 1 0 4.043322 11.818541 5.970444 33 1 0 0.791379 12.526651 3.469952 34 1 0 0.903434 7.945394 5.320769 35 1 0 -2.219732 8.957753 4.136416 36 1 0 -2.757689 7.022359 8.946275 37 1 0 -1.011271 6.825168 10.486088 38 1 0 0.658535 5.824704 11.985782 39 1 0 3.169598 4.939244 8.604693 40 1 0 1.474971 5.923464 7.097885 41 1 0 1.961448 8.704522 2.430864 42 1 0 0.486530 10.952840 -0.909188 43 1 0 -1.557677 11.555709 0.432476 44 1 0 -0.946340 11.045147 4.901505 45 1 0 -0.209536 10.061789 6.178116 46 1 0 -0.495488 6.482384 3.615052 47 1 0 -2.271231 6.503855 3.600364 48 1 0 -1.365548 7.427229 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904771 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648876 4.244153 4.790150 0.000000 5 N 5.472176 3.864863 5.515139 2.844089 0.000000 6 N 5.994956 5.174391 6.090241 3.092185 1.352375 7 N 7.660864 5.272345 5.430617 4.465876 2.190570 8 N 2.553166 5.243654 7.420831 2.763869 4.376446 9 N 9.348776 12.642751 13.124560 8.979276 10.106299 10 C 7.270080 5.812439 5.995038 4.048886 2.083857 11 C 6.606879 3.968007 5.093441 3.781714 1.344112 12 C 4.096402 3.020742 5.802699 2.419225 1.447752 13 C 4.035557 2.883906 4.879540 1.404577 2.488658 14 C 2.848972 2.997883 5.891263 2.441396 3.846333 15 C 3.717708 3.808736 5.631630 2.954253 5.045787 16 C 1.733180 4.215368 7.178843 2.944103 4.280482 17 C 1.717969 6.319060 9.539019 4.984786 5.940532 18 C 2.539573 6.326986 8.790078 4.077334 5.343986 19 C 8.191497 11.531699 12.231686 7.950333 9.115235 20 C 3.986026 7.607241 9.481485 4.743961 6.036806 21 C 4.704243 8.680127 10.819312 6.053695 7.005880 22 C 6.078561 9.902280 11.609784 6.934469 7.904412 23 C 6.760533 10.171894 11.194799 6.736221 7.952374 24 C 6.292495 9.279574 9.908094 5.590498 7.113518 25 C 4.975473 7.967009 8.980290 4.462135 6.107185 26 C 5.265366 2.373805 3.622844 2.358976 2.975728 27 C 6.429422 3.622342 2.346947 2.646522 3.596648 28 C 7.599833 4.074698 1.344996 4.030772 4.595685 29 C 7.843839 3.614723 2.351661 4.944456 5.068263 30 C 6.924221 2.342225 3.608281 4.796056 4.646165 31 C 5.600332 1.354548 4.065421 3.685212 3.637092 32 H 8.071080 6.887233 6.619783 4.774918 3.125461 33 H 6.764368 3.341506 4.901003 4.262428 2.133118 34 H 4.125932 4.781533 5.735879 0.974340 3.240848 35 H 2.849037 2.275653 6.230994 3.357536 4.114444 36 H 2.453816 7.229869 10.617888 6.047318 6.865776 37 H 4.432299 8.684407 11.342550 6.555086 7.252255 38 H 6.777206 10.756627 12.648902 7.951260 8.742043 39 H 7.114944 9.724601 9.752560 5.779588 7.445603 40 H 4.914986 7.361366 7.988392 3.627085 5.631650 41 H 6.571570 4.511156 2.587011 2.248020 3.719245 42 H 8.878006 4.500828 2.596705 5.987904 6.030142 43 H 7.363702 2.555127 4.506593 5.765473 5.379502 44 H 4.130231 2.333365 6.147296 3.360640 2.075297 45 H 3.542385 3.868249 6.737216 2.708959 2.046090 46 H 4.208201 4.652087 5.516917 2.616575 5.170747 47 H 3.467195 4.384282 6.609439 3.938752 5.954791 48 H 4.613290 3.474300 4.914458 3.348685 5.237452 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474953 6.433523 0.000000 9 N 9.131095 11.230624 7.624180 0.000000 10 C 1.320067 1.359437 5.761584 9.920856 0.000000 11 C 2.203359 1.321600 5.650865 11.285731 2.088324 12 C 2.438496 3.602093 3.345685 9.962234 3.475262 13 C 3.300267 4.376345 2.955468 9.966895 4.273123 14 C 4.630827 5.868315 2.474250 10.036391 5.727121 15 C 5.748509 6.879063 3.182186 10.375036 6.761517 16 C 4.758317 6.437559 1.302995 8.884966 6.017180 17 C 6.085861 8.072773 2.305154 7.760254 7.403910 18 C 5.283112 7.386463 1.379654 6.861987 6.590368 19 C 8.209030 10.364272 6.481940 1.159880 9.083806 20 C 5.648083 7.875406 2.463315 5.387405 6.879417 21 C 6.533248 8.783963 3.726330 4.831219 7.726654 22 C 7.240622 9.496108 4.871021 3.508736 8.328552 23 C 7.164441 9.380505 5.079470 2.595287 8.158265 24 C 6.364774 8.532771 4.247538 3.509174 7.356404 25 C 5.555552 7.741283 2.868494 4.831924 6.676600 26 C 3.991752 4.275325 4.420380 11.307530 4.588524 27 C 4.331400 4.332041 5.187058 11.480841 4.663782 28 C 5.392807 4.860975 6.538106 12.795216 5.473988 29 C 6.086658 5.317357 7.208606 13.880503 6.151037 30 C 5.850800 5.267343 6.681813 13.746672 6.093921 31 C 4.871836 4.764831 5.351198 12.525495 5.361306 32 H 2.099333 2.151403 6.395911 9.642072 1.080850 33 H 3.231524 2.148820 6.124525 12.221649 3.147901 34 H 3.268776 5.018982 1.925027 8.128762 4.392301 35 H 5.106484 6.100383 3.316503 10.930581 6.141484 36 H 6.957736 8.970577 3.347953 7.718754 8.264913 37 H 6.898737 9.103311 4.065835 5.634890 8.117145 38 H 8.059113 10.298274 5.827808 3.491495 9.117054 39 H 6.625646 8.681251 4.887634 3.492214 7.495430 40 H 5.167563 7.238859 2.525565 5.645400 6.259200 41 H 4.124592 4.412985 4.937201 10.679665 4.471874 42 H 7.022591 6.023967 8.283297 14.882927 6.958517 43 H 6.649922 5.944115 7.440707 14.656578 6.867197 44 H 3.262948 3.968442 4.036676 10.874885 4.124994 45 H 2.523222 4.196269 2.737833 9.113311 3.756670 46 H 5.645679 6.911313 3.002028 9.651251 6.644050 47 H 6.656641 7.875636 3.486529 10.576432 7.732703 48 H 6.074326 6.860944 4.184694 11.331220 6.938545 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760470 2.549198 1.563820 0.000000 15 C 5.839388 3.921313 2.560320 1.535518 0.000000 16 C 5.443261 2.968091 2.521186 1.506490 2.487514 17 C 7.221027 4.774960 4.810117 3.917141 4.683919 18 C 6.669089 4.355398 4.256065 3.668841 4.359581 19 C 10.331744 8.891814 8.888472 8.909163 9.276971 20 C 7.373617 5.318902 5.260985 4.931322 5.495003 21 C 8.342021 6.338724 6.491645 6.137465 6.787019 22 C 9.213093 7.410280 7.553645 7.333919 7.902465 23 C 9.216913 7.603652 7.587296 7.527946 7.942430 24 C 8.350149 6.780061 6.569403 6.589087 6.879154 25 C 7.385822 5.594933 5.321920 5.229741 5.568061 26 C 3.218352 2.512439 1.526216 2.538110 3.003436 27 C 3.606830 3.567894 2.533199 3.629259 3.682259 28 C 4.238070 4.702650 3.806463 4.778925 4.684795 29 C 4.539331 5.064518 4.351074 5.133810 5.125898 30 C 4.231267 4.383474 3.849079 4.427614 4.658531 31 C 3.574319 3.107887 2.562985 3.125103 3.624821 32 H 3.132000 4.461948 5.200805 6.636767 7.616063 33 H 1.080474 2.854694 3.539697 4.812783 5.838524 34 H 4.377370 2.655998 1.924538 2.487248 3.074891 35 H 4.871916 2.749838 2.166450 1.092095 2.154446 36 H 8.144873 5.732925 5.869130 4.953807 5.683840 37 H 8.579853 6.488055 6.780944 6.303451 7.067001 38 H 10.040588 8.262514 8.509981 8.263264 8.882838 39 H 8.604045 7.243336 6.914111 7.064308 7.216191 40 H 6.853708 5.129650 4.619157 4.608366 4.789409 41 H 3.914874 3.808134 2.725532 3.871166 3.833131 42 H 5.362792 6.109107 5.433931 6.185441 6.093717 43 H 4.885526 5.066541 4.698368 5.102205 5.371528 44 H 2.733062 1.090353 2.190389 2.807507 4.226509 45 H 3.308903 1.090307 2.180508 2.762172 4.198938 46 H 6.024486 4.220780 2.782030 2.169589 1.092042 47 H 6.795266 4.715254 3.510884 2.171452 1.092338 48 H 5.800460 4.242324 2.824930 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734818 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716916 3.034752 2.503540 3.719555 1.400270 22 C 5.972902 4.411614 3.775451 2.453540 2.420886 23 C 6.316405 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939373 3.764810 2.453731 2.421042 25 C 4.155921 3.756647 2.486863 3.720023 1.399888 26 C 3.866643 6.243110 5.748415 10.258334 6.749356 27 C 4.882133 7.240726 6.554648 10.497529 7.363626 28 C 6.137797 8.534621 7.908687 11.833293 8.745128 29 C 6.585758 8.991465 8.551208 12.879047 9.538998 30 C 5.874262 8.214331 7.955354 12.693653 9.079829 31 C 4.527889 6.848519 6.598281 11.451046 7.747308 32 H 6.813588 8.023841 7.121837 8.900280 7.202455 33 H 5.697546 7.608567 7.193673 11.236413 8.050527 34 H 2.451997 4.194237 3.174506 7.071610 3.771577 35 H 2.120065 4.267415 4.329160 9.789927 5.699101 36 H 3.489656 1.079784 2.208826 6.611450 2.940127 37 H 4.822882 2.753563 2.729251 4.584708 2.161174 38 H 6.859452 5.077059 4.648564 2.675476 3.403656 39 H 6.179953 5.875692 4.633375 2.675764 3.404001 40 H 3.778791 4.023065 2.686564 4.593498 2.150984 41 H 4.904000 7.143177 6.283062 9.739454 6.904960 42 H 7.650930 10.059266 9.629035 13.897653 10.610877 43 H 6.517920 8.773552 8.655009 13.585556 9.854570 44 H 3.355888 5.095273 4.950995 9.787811 6.059356 45 H 2.579876 3.931257 3.509412 8.029940 4.423669 46 H 2.771801 4.805591 4.202187 8.590261 5.102637 47 H 2.697382 4.501009 4.416686 9.468521 5.611691 48 H 3.440365 5.716447 5.412403 10.249457 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005678 9.042171 8.997692 7.904403 6.702307 27 C 8.678485 9.580642 9.337006 8.131204 7.056153 28 C 10.061681 10.963920 10.697460 9.471489 8.420876 29 C 10.818124 11.820055 11.680443 10.509908 9.377784 30 C 10.293787 11.396288 11.419280 10.342845 9.121060 31 C 8.937347 10.064306 10.147521 9.121748 7.867536 32 H 7.961000 8.394952 8.119227 7.370185 6.881567 33 H 9.047384 10.006066 10.068931 9.184599 8.136928 34 H 5.091055 5.977837 5.817870 4.708876 3.526321 35 H 6.793409 8.061476 8.385651 7.534652 6.162430 36 H 2.942681 4.262043 5.272454 5.281619 4.281391 37 H 1.084389 2.133379 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873037 39 H 3.873300 3.408708 2.157099 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238490 9.025714 8.650149 7.391609 6.418407 42 H 11.896112 12.886889 12.719254 11.529065 10.418878 43 H 11.021556 12.176232 12.282559 11.252437 9.997905 44 H 6.996633 8.149013 8.469397 7.717608 6.493439 45 H 5.341917 6.429284 6.724762 6.024501 4.851861 46 H 6.461388 7.448549 7.318894 6.159257 4.927770 47 H 6.817027 7.974643 8.117522 7.145068 5.828670 48 H 7.844010 8.946135 8.937898 7.824509 6.542448 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558377 5.490992 6.267679 7.034777 7.088528 33 H 3.050974 3.546330 3.921083 3.901358 3.445871 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758591 4.040291 4.998821 5.055938 4.099688 36 H 7.296770 8.315928 9.604798 10.031294 9.209689 37 H 8.304482 9.118017 10.486864 11.128952 10.480282 38 H 10.013490 10.596781 11.980950 12.806968 12.337484 39 H 8.131382 8.173724 9.460914 10.592113 10.566687 40 H 5.897930 6.136978 7.479941 8.485714 8.319995 41 H 2.146072 1.081635 2.145964 3.402896 3.867485 42 H 3.908238 3.404927 2.147748 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753125 3.993518 4.929166 4.988495 4.059698 45 H 3.461373 4.469059 5.690009 6.121758 5.431181 46 H 3.332413 3.678405 4.770488 5.475866 5.248014 47 H 4.010068 4.742931 5.666534 5.989644 5.425125 48 H 2.668695 3.205905 3.956526 4.270608 3.875149 31 32 33 34 35 31 C 0.000000 32 H 6.397957 0.000000 33 H 2.983396 4.162813 0.000000 34 H 4.434693 5.028145 4.942266 0.000000 35 H 2.824040 7.125561 4.716778 3.490233 0.000000 36 H 7.846209 8.838138 8.537168 5.234511 5.212475 37 H 9.101645 8.418653 9.218602 5.621523 6.806368 38 H 10.990847 9.141507 10.837578 6.998550 8.928212 39 H 9.422098 7.418045 9.465212 4.995658 8.072100 40 H 7.124512 6.528360 7.565136 2.751909 5.623882 41 H 3.367036 5.153634 4.130065 3.169735 4.522753 42 H 3.386796 7.792917 4.663334 6.930433 6.063196 43 H 2.135623 7.880950 3.960689 6.556435 4.572402 44 H 2.822178 5.161152 2.695156 3.633993 2.562051 45 H 4.114049 4.606095 3.796252 2.540251 3.070557 46 H 4.258797 7.390754 6.181444 2.647046 3.061419 47 H 4.432379 8.587010 6.758007 3.887972 2.512293 48 H 3.076401 7.833020 5.641088 3.742168 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336639 0.000000 38 H 4.726897 2.457287 0.000000 39 H 6.291961 4.957421 4.303631 0.000000 40 H 4.747581 4.298185 4.956597 2.472027 0.000000 41 H 8.218912 8.789520 10.064163 7.331651 5.454542 42 H 11.095215 12.212019 13.878315 11.570485 9.507096 43 H 9.719880 11.124374 13.085675 11.528654 9.238335 44 H 5.985313 7.000000 8.945145 8.242366 6.076057 45 H 4.836727 5.447671 7.241231 6.599038 4.561719 46 H 5.816448 6.898889 8.475461 6.380490 4.040450 47 H 5.392982 7.007421 8.908423 7.556053 5.157862 48 H 6.714272 8.125769 9.936614 8.085482 5.700023 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476362 5.985466 4.539453 0.000000 45 H 4.538418 7.176933 6.087829 1.771893 0.000000 46 H 3.518058 6.435688 6.082406 4.762041 4.411713 47 H 4.911846 6.909035 6.005489 4.906285 4.853276 48 H 3.563989 5.171791 4.573263 4.423879 4.756474 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318844 0.0729694 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4652013325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4227446534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000010 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3642 3430. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3669 3668. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000128 0.000001977 0.000001384 2 9 0.000000413 0.000001888 0.000001235 3 9 -0.000001537 -0.000000570 -0.000000735 4 8 -0.000000441 -0.000000384 -0.000000272 5 7 0.000001487 -0.000000474 0.000000131 6 7 0.000001866 -0.000001285 -0.000000474 7 7 0.000002227 -0.000001467 -0.000000397 8 7 -0.000000268 0.000000371 0.000000151 9 7 -0.000000164 -0.000003122 -0.000002053 10 6 0.000002046 -0.000001787 -0.000000597 11 6 0.000001594 -0.000000404 -0.000000009 12 6 0.000001193 0.000000341 0.000000390 13 6 -0.000000131 0.000000541 0.000000327 14 6 -0.000000589 0.000001255 0.000000614 15 6 -0.000001688 0.000001316 0.000000440 16 6 -0.000000326 0.000001122 0.000000667 17 6 0.000000229 0.000001228 0.000000807 18 6 -0.000000061 0.000000506 0.000000360 19 6 0.000000049 -0.000002460 -0.000001433 20 6 -0.000000096 -0.000000287 -0.000000277 21 6 0.000000470 -0.000000374 -0.000000074 22 6 0.000000470 -0.000001070 -0.000000552 23 6 0.000000000 -0.000001760 -0.000001118 24 6 -0.000000682 -0.000001660 -0.000001324 25 6 -0.000000451 -0.000001007 -0.000000727 26 6 -0.000000403 0.000000543 0.000000220 27 6 -0.000000922 -0.000000089 -0.000000112 28 6 -0.000001148 0.000000013 -0.000000318 29 6 -0.000000824 0.000000734 0.000000312 30 6 -0.000000406 0.000001291 0.000000902 31 6 -0.000000047 0.000001242 0.000000638 32 1 0.000002313 -0.000002462 -0.000001048 33 1 0.000001685 0.000000016 0.000000317 34 1 -0.000000435 -0.000000350 -0.000000341 35 1 -0.000000237 0.000001778 0.000001079 36 1 0.000000445 0.000001539 0.000001042 37 1 0.000000935 0.000000208 0.000000349 38 1 0.000000888 -0.000001083 -0.000000486 39 1 -0.000001026 -0.000002217 -0.000001626 40 1 -0.000000981 -0.000000920 -0.000000791 41 1 -0.000001093 -0.000000623 -0.000000635 42 1 -0.000001031 0.000000743 0.000000242 43 1 -0.000000100 0.000001865 0.000001177 44 1 0.000001417 0.000000927 0.000000799 45 1 0.000001313 0.000000222 0.000000397 46 1 -0.000002064 0.000000764 0.000000085 47 1 -0.000002059 0.000001911 0.000000784 48 1 -0.000001957 0.000001515 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003122 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000172 RMS 0.000000051 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= 9.60D-11 DEPred=-1.08D-11 R=-8.87D+00 Trust test=-8.87D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00036 0.00093 0.00107 0.00390 Eigenvalues --- 0.00417 0.00544 0.00711 0.00968 0.01072 Eigenvalues --- 0.01315 0.01391 0.01514 0.01578 0.01738 Eigenvalues --- 0.01781 0.01898 0.01922 0.02004 0.02025 Eigenvalues --- 0.02101 0.02107 0.02129 0.02221 0.02244 Eigenvalues --- 0.02278 0.02391 0.02468 0.02558 0.02634 Eigenvalues --- 0.02768 0.03000 0.03219 0.03570 0.03970 Eigenvalues --- 0.04229 0.04303 0.04680 0.04994 0.05165 Eigenvalues --- 0.05287 0.05663 0.05731 0.05773 0.06264 Eigenvalues --- 0.06655 0.07343 0.07846 0.08630 0.09176 Eigenvalues --- 0.10061 0.10915 0.11229 0.12212 0.12519 Eigenvalues --- 0.13177 0.13584 0.13636 0.13900 0.14436 Eigenvalues --- 0.14657 0.15407 0.15515 0.15549 0.16094 Eigenvalues --- 0.16342 0.16792 0.16947 0.17725 0.18541 Eigenvalues --- 0.18944 0.19564 0.20225 0.20667 0.21256 Eigenvalues --- 0.21611 0.21792 0.22129 0.22403 0.22743 Eigenvalues --- 0.22763 0.23357 0.24221 0.24586 0.24724 Eigenvalues --- 0.25717 0.26124 0.26726 0.27506 0.28543 Eigenvalues --- 0.29104 0.30138 0.31050 0.31839 0.32573 Eigenvalues --- 0.33364 0.33650 0.33974 0.34293 0.34439 Eigenvalues --- 0.34466 0.34730 0.34863 0.35191 0.35311 Eigenvalues --- 0.35464 0.35593 0.35625 0.35706 0.35797 Eigenvalues --- 0.36192 0.36315 0.37121 0.37305 0.38323 Eigenvalues --- 0.38542 0.39474 0.41014 0.42002 0.42801 Eigenvalues --- 0.43342 0.43898 0.44932 0.46040 0.46685 Eigenvalues --- 0.47157 0.47750 0.48422 0.48474 0.49736 Eigenvalues --- 0.50548 0.51018 0.51830 0.52930 0.56938 Eigenvalues --- 0.57913 0.61263 1.20859 Eigenvalue 1 is 3.40D-07 Eigenvector: D57 D59 D58 D60 D62 1 -0.22732 -0.22564 -0.21318 -0.20337 -0.20169 D7 D5 D61 D6 D54 1 0.20028 0.19668 -0.18923 0.18900 -0.17134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-2.30473970D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24490 0.22064 0.40725 -0.06805 0.19525 Iteration 1 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00001 0.00001 3.27525 R2 3.24649 0.00000 0.00000 -0.00001 -0.00001 3.24648 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 -0.00001 -0.00001 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 -0.00002 -0.00002 2.73583 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49746 0.00000 0.00000 -0.00001 -0.00001 2.49745 R13 2.46230 0.00000 0.00000 -0.00001 -0.00001 2.46229 R14 2.60717 0.00000 0.00000 0.00002 0.00002 2.60719 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00001 0.00001 2.06377 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71252 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04920 0.00000 0.00000 0.00001 0.00001 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64506 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64403 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00001 0.00001 2.63383 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61716 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56337 A2 1.86042 0.00000 0.00000 -0.00003 -0.00002 1.86039 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 -0.00001 -0.00001 2.11320 A5 2.25532 0.00000 0.00000 0.00001 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90045 0.00000 0.00000 0.00000 -0.00001 1.90044 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89701 A21 1.91345 0.00000 0.00000 0.00001 0.00001 1.91346 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A24 1.91494 0.00000 0.00000 -0.00001 -0.00001 1.91493 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A26 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92294 A34 1.92521 0.00000 0.00000 -0.00001 -0.00001 1.92520 A35 1.92880 0.00000 0.00000 0.00001 0.00001 1.92881 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89863 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24736 0.00000 0.00000 0.00001 0.00001 2.24738 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11334 0.00000 0.00000 -0.00001 -0.00001 2.11333 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07941 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00001 0.00001 2.10034 A53 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09582 A62 2.09956 0.00000 0.00000 0.00000 -0.00001 2.09955 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00001 0.00001 2.08531 A65 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09930 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13973 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00001 0.00001 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13830 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 0.00000 0.00000 0.00000 2.11823 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A82 2.05172 0.00000 0.00000 0.00000 0.00000 2.05172 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 A85 3.14182 0.00000 0.00000 -0.00001 -0.00001 3.14180 D1 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 D2 3.12757 0.00000 0.00000 0.00003 0.00003 3.12761 D3 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D4 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11317 D5 1.26609 0.00000 0.00000 -0.00009 -0.00009 1.26600 D6 -0.84722 0.00000 0.00000 -0.00008 -0.00008 -0.84729 D7 -2.94834 0.00000 0.00000 -0.00008 -0.00008 -2.94842 D8 0.00503 0.00000 0.00000 0.00001 0.00001 0.00503 D9 3.08677 0.00000 0.00000 0.00001 0.00001 3.08678 D10 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00600 D11 -3.13994 0.00000 0.00000 0.00003 0.00003 -3.13992 D12 -3.08142 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -3.11610 D88 0.01586 0.00000 0.00000 -0.00001 -0.00001 0.01585 D89 3.13789 0.00000 0.00000 0.00001 0.00001 3.13791 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00001 0.00001 0.00594 D92 -3.13162 0.00000 0.00000 0.00001 0.00000 -3.13162 D93 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D94 0.00330 0.00000 0.00000 0.00000 -0.00001 0.00329 D95 -0.00395 0.00000 0.00000 -0.00001 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13500 0.00000 0.00000 0.00001 0.00001 -3.13499 D99 3.13837 0.00000 0.00000 -0.00001 -0.00001 3.13836 D100 0.00337 0.00000 0.00000 0.00001 0.00001 0.00338 D101 -3.10973 0.00000 0.00000 -0.00004 -0.00004 -3.10977 D102 0.02731 0.00000 0.00000 -0.00003 -0.00003 0.02728 D103 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00004 0.00004 -0.02199 D106 3.10883 0.00000 0.00000 0.00004 0.00004 3.10887 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13912 0.00000 0.00000 -0.00002 -0.00002 3.13910 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 -0.00002 -0.00002 0.00208 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00002 0.00002 -3.14037 D114 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 -0.00001 -0.00001 3.14026 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D121 3.13174 0.00000 0.00000 -0.00001 -0.00001 3.13173 D122 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.388558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992859 7.928247 6.677946 2 9 0 -2.006103 10.812858 2.835775 3 9 0 2.412761 9.468073 0.000609 4 8 0 1.072929 8.393265 4.472200 5 7 0 1.117129 11.170443 5.083982 6 7 0 2.152926 10.907267 5.912707 7 7 0 2.697918 12.553018 4.460948 8 7 0 -0.511536 7.358167 6.486407 9 7 0 3.790063 4.280794 11.977697 10 6 0 3.071660 11.760908 5.500639 11 6 0 1.462165 12.146936 4.227218 12 6 0 -0.104699 10.396313 5.145744 13 6 0 -0.064386 9.169111 4.193976 14 6 0 -1.365331 8.319899 4.372640 15 6 0 -1.374375 7.104772 3.433920 16 6 0 -1.499586 7.859663 5.800812 17 6 0 -2.209201 7.235879 8.040997 18 6 0 -0.890984 7.007032 7.765545 19 6 0 2.997948 4.743236 11.267751 20 6 0 0.109653 6.428576 8.681378 21 6 0 -0.108233 6.397998 10.064257 22 6 0 0.833022 5.842922 10.916202 23 6 0 2.017533 5.315322 10.389179 24 6 0 2.251120 5.348047 9.010040 25 6 0 1.300386 5.901954 8.167070 26 6 0 0.062935 9.652261 2.751864 27 6 0 1.188405 9.324835 1.997755 28 6 0 1.313894 9.798790 0.702122 29 6 0 0.353892 10.599542 0.106096 30 6 0 -0.774590 10.932322 0.847022 31 6 0 -0.898491 10.457801 2.141558 32 1 0 4.043334 11.818429 5.970508 33 1 0 0.791380 12.526683 3.470077 34 1 0 0.903435 7.945380 5.320730 35 1 0 -2.219737 8.957753 4.136397 36 1 0 -2.757693 7.022368 8.946259 37 1 0 -1.011280 6.825174 10.486075 38 1 0 0.658525 5.824735 11.985767 39 1 0 3.169641 4.939345 8.604701 40 1 0 1.475028 5.923535 7.097885 41 1 0 1.961432 8.704494 2.430815 42 1 0 0.486490 10.952853 -0.909199 43 1 0 -1.557678 11.555752 0.432506 44 1 0 -0.946317 11.045095 4.901556 45 1 0 -0.209512 10.061705 6.178131 46 1 0 -0.495563 6.482327 3.615056 47 1 0 -2.271305 6.503907 3.600281 48 1 0 -1.365504 7.427221 2.390360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904788 0.000000 3 F 8.728037 5.419684 0.000000 4 O 4.648891 4.244144 4.790146 0.000000 5 N 5.472161 3.864825 5.515198 2.844107 0.000000 6 N 5.994936 5.174354 6.090295 3.092193 1.352376 7 N 7.660843 5.272300 5.430729 4.465899 2.190566 8 N 2.553164 5.243638 7.420835 2.763871 4.376390 9 N 9.348760 12.642711 13.124613 8.979293 10.106193 10 C 7.270058 5.812398 5.995129 4.048905 2.083854 11 C 6.606863 3.967966 5.093542 3.781742 1.344111 12 C 4.096396 3.020729 5.802728 2.419230 1.447741 13 C 4.035567 2.883900 4.879545 1.404575 2.488658 14 C 2.848978 2.997897 5.891260 2.441395 3.846325 15 C 3.717702 3.808775 5.631627 2.954240 5.045787 16 C 1.733185 4.215373 7.178845 2.944109 4.280456 17 C 1.717965 6.319047 9.539028 4.984799 5.940471 18 C 2.539565 6.326961 8.790091 4.077342 5.343902 19 C 8.191482 11.531655 12.231722 7.950341 9.115123 20 C 3.986018 7.607196 9.481487 4.743951 6.036684 21 C 4.704236 8.680084 10.819324 6.053704 7.005775 22 C 6.078550 9.902232 11.609801 6.934476 7.904302 23 C 6.760522 10.171846 11.194817 6.736218 7.952250 24 C 6.292489 9.279529 9.908107 5.590480 7.113379 25 C 4.975471 7.966967 8.980293 4.462110 6.107044 26 C 5.265379 2.373804 3.622846 2.358965 2.975731 27 C 6.429433 3.622343 2.346947 2.646514 3.596685 28 C 7.599837 4.074702 1.344992 4.030764 4.595742 29 C 7.843836 3.614723 2.351658 4.944445 5.068313 30 C 6.924222 2.342228 3.608275 4.796046 4.646195 31 C 5.600342 1.354550 4.065418 3.685200 3.637092 32 H 8.071060 6.887192 6.619867 4.774933 3.125459 33 H 6.764355 3.341474 4.901141 4.262472 2.133117 34 H 4.125947 4.781511 5.735883 0.974337 3.240794 35 H 2.849047 2.275670 6.230988 3.357538 4.114436 36 H 2.453806 7.229849 10.617897 6.047332 6.865708 37 H 4.432299 8.684376 11.342574 6.555114 7.252179 38 H 6.777192 10.756578 12.648924 7.951274 8.741942 39 H 7.114937 9.724556 9.752571 5.779561 7.445458 40 H 4.915001 7.361340 7.988393 3.627047 5.631513 41 H 6.571582 4.511156 2.587016 2.248012 3.719280 42 H 8.878000 4.500827 2.596699 5.987893 6.030196 43 H 7.363699 2.555128 4.506587 5.765462 5.379525 44 H 4.130210 2.333352 6.147331 3.360640 2.075283 45 H 3.542383 3.868244 6.737247 2.708975 2.046078 46 H 4.208143 4.652151 5.516998 2.616591 5.170778 47 H 3.467190 4.384275 6.609418 3.938759 5.954780 48 H 4.613318 3.474378 4.914395 3.348620 5.237439 6 7 8 9 10 6 N 0.000000 7 N 2.261220 0.000000 8 N 4.474886 6.433471 0.000000 9 N 9.130962 11.230494 7.624188 0.000000 10 C 1.320067 1.359441 5.761524 9.920710 0.000000 11 C 2.203361 1.321596 5.650817 11.285620 2.088323 12 C 2.438478 3.602080 3.345628 9.962145 3.475245 13 C 3.300257 4.376348 2.955453 9.966881 4.273122 14 C 4.630811 5.868312 2.474249 10.036401 5.727113 15 C 5.748495 6.879079 3.182197 10.375085 6.761520 16 C 4.758283 6.437535 1.302990 8.884964 6.017152 17 C 6.085791 8.072702 2.305162 7.760238 7.403837 18 C 5.283014 7.386375 1.379664 6.861982 6.590273 19 C 8.208888 10.364135 6.481943 1.159880 9.083653 20 C 5.647935 7.875273 2.463313 5.387402 6.879269 21 C 6.533125 8.783839 3.726337 4.831202 7.726522 22 C 7.240491 9.495974 4.871025 3.508718 8.328408 23 C 7.164285 9.380356 5.079471 2.595284 8.158099 24 C 6.364593 8.532612 4.247537 3.509183 7.356220 25 C 5.555370 7.741130 2.868492 4.831928 6.676422 26 C 3.991745 4.275335 4.420373 11.307526 4.588528 27 C 4.331425 4.332103 5.187058 11.480863 4.663829 28 C 5.392856 4.861076 6.538103 12.795245 5.474068 29 C 6.086702 5.317448 7.208595 13.880517 6.151108 30 C 5.850823 5.267392 6.681799 13.746665 6.093959 31 C 4.871830 4.764836 5.351184 12.525477 5.361307 32 H 2.099334 2.151405 6.395853 9.641908 1.080850 33 H 3.231524 2.148814 6.124491 12.221553 3.147899 34 H 3.268706 5.018936 1.925036 8.128777 4.392246 35 H 5.106473 6.100376 3.316501 10.930582 6.141476 36 H 6.957662 8.970495 3.347963 7.718740 8.264830 37 H 6.898651 9.103214 4.065854 5.634865 8.117047 38 H 8.058997 10.298146 5.827814 3.491468 9.116922 39 H 6.625454 8.681084 4.887630 3.492237 7.495233 40 H 5.167376 7.238711 2.525570 5.645401 6.259022 41 H 4.124615 4.413047 4.937205 10.679699 4.471923 42 H 7.022641 6.024069 8.283285 14.882945 6.958597 43 H 6.649941 5.944155 7.440689 14.656561 6.867229 44 H 3.262932 3.968427 4.036611 10.874780 4.124976 45 H 2.523200 4.196249 2.737768 9.113205 3.756644 46 H 5.645688 6.911378 3.002000 9.651275 6.644090 47 H 6.656629 7.875637 3.486585 10.576555 7.732704 48 H 6.074289 6.860941 4.184690 11.331235 6.938523 11 12 13 14 15 11 C 0.000000 12 C 2.522585 0.000000 13 C 3.346477 1.553549 0.000000 14 C 4.760472 2.549192 1.563822 0.000000 15 C 5.839409 3.921309 2.560322 1.535516 0.000000 16 C 5.443242 2.968067 2.521186 1.506492 2.487512 17 C 7.220963 4.774909 4.810112 3.917149 4.683938 18 C 6.669009 4.355322 4.256050 3.668846 4.359609 19 C 10.331627 8.891719 8.888450 8.909168 9.277013 20 C 7.373497 5.318796 5.260950 4.931318 5.495033 21 C 8.341910 6.338636 6.491624 6.137467 6.787047 22 C 9.212975 7.410187 7.553621 7.333920 7.902494 23 C 9.216785 7.603548 7.587266 7.527947 7.942467 24 C 8.350013 6.779945 6.569366 6.589089 6.879201 25 C 7.385689 5.594814 5.321879 5.229743 5.568108 26 C 3.218372 2.512445 1.526215 2.538119 3.003458 27 C 3.606898 3.567916 2.533204 3.629262 3.682267 28 C 4.238170 4.702683 3.806468 4.778920 4.684789 29 C 4.539421 5.064549 4.351074 5.133799 5.125889 30 C 4.231322 4.383500 3.849078 4.427608 4.658532 31 C 3.574333 3.107896 2.562981 3.125106 3.624840 32 H 3.131999 4.461932 5.200800 6.636758 7.616063 33 H 1.080473 2.854696 3.539725 4.812801 5.838572 34 H 4.377331 2.655943 1.924518 2.487255 3.074913 35 H 4.871913 2.749841 2.166455 1.092098 2.154449 36 H 8.144798 5.732870 5.869123 4.953811 5.683858 37 H 8.579765 6.487993 6.780941 6.303463 7.067029 38 H 10.040475 8.262430 8.509962 8.263264 8.882863 39 H 8.603906 7.243217 6.914068 7.064309 7.216240 40 H 6.853584 5.129536 4.619117 4.608379 4.789473 41 H 3.914938 3.808148 2.725536 3.871170 3.833137 42 H 5.362887 6.109139 5.433930 6.185427 6.093704 43 H 4.885570 5.066563 4.698365 5.102196 5.371528 44 H 2.733051 1.090351 2.190385 2.807493 4.226504 45 H 3.308890 1.090307 2.180517 2.762174 4.198934 46 H 6.024553 4.220790 2.782062 2.169586 1.092043 47 H 6.795265 4.715238 3.510880 2.171441 1.092336 48 H 5.800471 4.242320 2.824910 2.174007 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431272 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734814 6.613593 5.702106 0.000000 20 C 3.596570 2.537501 1.474665 4.227522 0.000000 21 C 4.716915 3.034747 2.503537 3.719542 1.400273 22 C 5.972898 4.411605 3.775445 2.453528 2.420887 23 C 6.316399 5.202670 4.266709 1.435404 2.792118 24 C 5.538515 4.939374 3.764813 2.453734 2.421041 25 C 4.155917 3.756655 2.486871 3.720022 1.399889 26 C 3.866648 6.243110 5.748408 10.258322 6.749330 27 C 4.882138 7.240734 6.554653 10.497539 7.363615 28 C 6.137795 8.534623 7.908689 11.833308 8.745116 29 C 6.585750 8.991458 8.551199 12.879049 9.538976 30 C 5.874257 8.214321 7.955339 12.693637 9.079798 31 C 4.527889 6.848511 6.598264 11.451021 7.747273 32 H 6.813560 8.023770 7.121741 8.900111 7.202303 33 H 5.697537 7.608508 7.193604 11.236312 8.050423 34 H 2.452007 4.194251 3.174517 7.071617 3.771569 35 H 2.120070 4.267418 4.329159 9.789924 5.699092 36 H 3.489660 1.079783 2.208828 6.611442 2.940140 37 H 4.822893 2.753561 2.729254 4.584691 2.161184 38 H 6.859449 5.077045 4.648556 2.675460 3.403656 39 H 6.179946 5.875693 4.633378 2.675776 3.404000 40 H 3.778798 4.023089 2.686587 4.593493 2.150991 41 H 4.904006 7.143189 6.283073 9.739475 6.904956 42 H 7.650920 10.059256 9.629025 13.897657 10.610855 43 H 6.517912 8.773535 8.654988 13.585531 9.854533 44 H 3.355853 5.095202 4.950904 9.787701 6.059238 45 H 2.579855 3.931198 3.509319 8.029829 4.423544 46 H 2.771759 4.805553 4.202170 8.590274 5.102626 47 H 2.697399 4.501066 4.416769 9.468637 5.611790 48 H 3.440373 5.716479 5.412425 10.249466 6.538370 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407622 1.399708 0.000000 24 C 2.789322 2.426800 1.399163 0.000000 25 C 2.414454 2.789201 2.407531 1.386112 0.000000 26 C 8.005661 9.042152 8.997670 7.904377 6.702279 27 C 8.678485 9.580643 9.337003 8.131196 7.056139 28 C 10.061680 10.963921 10.697460 9.471484 8.420865 29 C 10.818109 11.820042 11.680431 10.509894 9.377765 30 C 10.293762 11.396262 11.419255 10.342819 9.121032 31 C 8.937318 10.064274 10.147488 9.121714 7.867502 32 H 7.960864 8.394800 8.119046 7.369981 6.881375 33 H 9.047280 10.005956 10.068820 9.184489 8.136821 34 H 5.091061 5.977842 5.817868 4.708864 3.526302 35 H 6.793402 8.061468 8.385645 7.534649 6.162427 36 H 2.942685 4.262042 5.272457 5.281631 4.281410 37 H 1.084391 2.133373 3.385669 3.873479 3.402047 38 H 2.146800 1.083859 2.157661 3.408598 3.873035 39 H 3.873297 3.408706 2.157098 1.083983 2.147615 40 H 3.395761 3.872753 3.390700 2.142392 1.083569 41 H 8.238500 9.025724 8.650155 7.391607 6.418398 42 H 11.896097 12.886877 12.719244 11.529053 10.418861 43 H 11.021522 12.176197 12.282526 11.252406 9.997872 44 H 6.996526 8.148903 8.469280 7.717486 6.493316 45 H 5.341815 6.429178 6.724641 6.024366 4.851722 46 H 6.461372 7.448538 7.318899 6.159278 4.927788 47 H 6.817117 7.974739 8.117635 7.145197 5.828798 48 H 7.844024 8.946144 8.937905 7.824518 6.542460 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405787 1.385297 0.000000 29 C 2.825258 2.428922 1.384939 0.000000 30 C 2.443036 2.785956 2.380684 1.390390 0.000000 31 C 1.394886 2.378955 2.720464 2.394088 1.384322 32 H 5.558376 5.491030 6.267750 7.034842 7.088561 33 H 3.051027 3.546434 3.921224 3.901491 3.445964 34 H 3.196710 3.609192 4.993511 5.876987 5.634861 35 H 2.758598 4.040293 4.998814 5.055923 4.099678 36 H 7.296767 8.315933 9.604798 10.031281 9.209673 37 H 8.304480 9.118031 10.486876 11.128949 10.480268 38 H 10.013473 10.596785 11.980955 12.806957 12.337459 39 H 8.131353 8.173711 9.460907 10.592098 10.566660 40 H 5.897906 6.136963 7.479930 8.485699 8.319977 41 H 2.146072 1.081635 2.145965 3.402897 3.867484 42 H 3.908237 3.404924 2.147747 1.083160 2.162188 43 H 3.410145 3.868846 3.377208 2.162170 1.083382 44 H 2.753135 3.993544 4.929207 4.988536 4.059735 45 H 3.461384 4.469082 5.690041 6.121788 5.431206 46 H 3.332492 3.678486 4.770561 5.475932 5.248078 47 H 4.010065 4.742923 5.666501 5.989592 5.425076 48 H 2.668693 3.205858 3.956471 4.270574 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397954 0.000000 33 H 2.983438 4.162810 0.000000 34 H 4.434674 5.028090 4.942247 0.000000 35 H 2.824042 7.125553 4.716786 3.490236 0.000000 36 H 7.846195 8.838058 8.537094 5.234526 5.212474 37 H 9.101629 8.418555 9.218515 5.621546 6.806370 38 H 10.990816 9.141370 10.837468 6.998559 8.928203 39 H 9.422062 7.417823 9.465103 4.995638 8.072096 40 H 7.124488 6.528166 7.565046 2.751882 5.623893 41 H 3.367034 5.153672 4.130159 3.169736 4.522757 42 H 3.386794 7.792993 4.663471 6.930423 6.063178 43 H 2.135623 7.880978 3.960760 6.556417 4.572388 44 H 2.822195 5.161136 2.695148 3.633940 2.562043 45 H 4.114061 4.606071 3.796242 2.540201 3.070569 46 H 4.258866 7.390787 6.181544 2.647082 3.061422 47 H 4.432354 8.587013 6.758019 3.888028 2.512258 48 H 3.076429 7.832988 5.641139 3.742144 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.336638 0.000000 38 H 4.726889 2.457275 0.000000 39 H 6.291974 4.957421 4.303630 0.000000 40 H 4.747615 4.298199 4.956595 2.472011 0.000000 41 H 8.218923 8.789544 10.064179 7.331643 5.454527 42 H 11.095201 12.212015 13.878305 11.570474 9.507084 43 H 9.719856 11.124351 13.085639 11.528624 9.238314 44 H 5.985235 6.999915 8.945039 8.242243 6.075948 45 H 4.836665 5.447601 7.241135 6.598901 4.561587 46 H 5.816408 6.898870 8.475444 6.380523 4.040492 47 H 5.393038 7.007499 8.908511 7.556188 5.158011 48 H 6.714306 8.125794 9.936623 8.085487 5.700042 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950459 2.518388 0.000000 44 H 4.476380 5.985509 4.539487 0.000000 45 H 4.538435 7.176963 6.087851 1.771886 0.000000 46 H 3.518136 6.435753 6.082463 4.762049 4.411703 47 H 4.911853 6.908977 6.005431 4.906251 4.853270 48 H 3.563926 5.171755 4.573281 4.423893 4.756472 46 47 48 46 H 0.000000 47 H 1.775935 0.000000 48 H 1.774683 1.771128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729699 0.0655496 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4683064593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4258498342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000027 -0.000014 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3658 3470. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3671 3581. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 -0.000001080 0.000004517 -0.000001846 2 9 0.000001310 0.000000981 -0.000000034 3 9 0.000000656 -0.000002481 -0.000002237 4 8 -0.000000709 0.000001043 0.000001237 5 7 0.000005463 -0.000001249 0.000002077 6 7 0.000002169 0.000001344 -0.000001345 7 7 0.000006319 -0.000000575 0.000003687 8 7 0.000001015 0.000000793 0.000009867 9 7 -0.000000562 -0.000003442 -0.000002504 10 6 0.000004113 -0.000001940 -0.000003965 11 6 -0.000000836 -0.000000258 -0.000000615 12 6 -0.000003768 -0.000000255 0.000000595 13 6 0.000000066 0.000002167 0.000000140 14 6 -0.000000973 0.000002192 -0.000000685 15 6 -0.000000335 0.000000972 0.000000502 16 6 -0.000005868 0.000002379 -0.000001874 17 6 -0.000000003 0.000001711 0.000000347 18 6 0.000006226 -0.000001892 -0.000006547 19 6 0.000002960 -0.000002429 -0.000000483 20 6 -0.000001149 -0.000001512 0.000003628 21 6 -0.000002428 0.000001127 -0.000001991 22 6 0.000000158 -0.000000484 0.000001492 23 6 -0.000000328 -0.000002564 0.000000815 24 6 0.000002353 -0.000003310 -0.000002742 25 6 -0.000002559 -0.000000298 -0.000002382 26 6 -0.000001448 -0.000001072 -0.000001424 27 6 -0.000001577 -0.000000758 0.000001154 28 6 -0.000003545 0.000003489 0.000002207 29 6 0.000001583 -0.000000520 -0.000000512 30 6 -0.000002727 0.000002020 0.000003452 31 6 -0.000001862 0.000002709 0.000000503 32 1 0.000001982 -0.000002316 -0.000000813 33 1 0.000001230 -0.000000709 -0.000001012 34 1 0.000001269 -0.000003702 0.000001725 35 1 0.000001212 0.000000833 0.000001411 36 1 0.000001066 0.000001180 0.000001824 37 1 0.000002352 -0.000000151 -0.000001408 38 1 0.000001046 -0.000001402 -0.000000705 39 1 -0.000001681 -0.000001857 -0.000000881 40 1 -0.000001947 -0.000000105 -0.000000839 41 1 -0.000001167 -0.000000575 -0.000001056 42 1 -0.000001135 0.000000774 -0.000000576 43 1 -0.000000165 0.000002091 0.000001093 44 1 -0.000000023 0.000001113 -0.000000018 45 1 0.000001268 -0.000000983 -0.000000630 46 1 -0.000002820 0.000000933 -0.000000317 47 1 -0.000002682 0.000000387 0.000000341 48 1 -0.000002439 0.000002087 0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009867 RMS 0.000002247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007077 RMS 0.000001280 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 9.47D-10 DEPred=-2.39D-11 R=-3.97D+01 Trust test=-3.97D+01 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00077 0.00098 0.00222 0.00360 Eigenvalues --- 0.00438 0.00472 0.00621 0.00807 0.00908 Eigenvalues --- 0.01255 0.01301 0.01481 0.01549 0.01663 Eigenvalues --- 0.01776 0.01914 0.01944 0.01968 0.02044 Eigenvalues --- 0.02077 0.02092 0.02139 0.02162 0.02232 Eigenvalues --- 0.02258 0.02378 0.02429 0.02547 0.02638 Eigenvalues --- 0.02744 0.02965 0.03084 0.03693 0.03788 Eigenvalues --- 0.04304 0.04576 0.04623 0.04700 0.05127 Eigenvalues --- 0.05333 0.05441 0.05719 0.05949 0.06256 Eigenvalues --- 0.06804 0.07466 0.07578 0.08400 0.09984 Eigenvalues --- 0.10408 0.10674 0.11836 0.12654 0.13176 Eigenvalues --- 0.13250 0.13442 0.14127 0.14175 0.14552 Eigenvalues --- 0.14672 0.15410 0.15497 0.15541 0.16057 Eigenvalues --- 0.16260 0.16908 0.17051 0.17977 0.18625 Eigenvalues --- 0.19287 0.19662 0.20258 0.20903 0.21449 Eigenvalues --- 0.21637 0.21780 0.22408 0.22476 0.22758 Eigenvalues --- 0.22910 0.23176 0.23527 0.24317 0.24616 Eigenvalues --- 0.25906 0.26262 0.27057 0.28215 0.28912 Eigenvalues --- 0.29147 0.29638 0.31333 0.31977 0.32989 Eigenvalues --- 0.33349 0.33663 0.33952 0.34219 0.34321 Eigenvalues --- 0.34526 0.34925 0.35195 0.35402 0.35428 Eigenvalues --- 0.35563 0.35603 0.35790 0.35830 0.36023 Eigenvalues --- 0.36293 0.36356 0.36736 0.37702 0.37835 Eigenvalues --- 0.38892 0.39878 0.40876 0.41922 0.42521 Eigenvalues --- 0.43173 0.44573 0.44915 0.45604 0.46120 Eigenvalues --- 0.47235 0.47656 0.48359 0.48848 0.49305 Eigenvalues --- 0.50280 0.51122 0.51475 0.53055 0.57010 Eigenvalues --- 0.58359 0.61538 1.21357 Eigenvalue 1 is 2.26D-06 Eigenvector: D19 D76 D75 D18 D74 1 0.30055 -0.28873 -0.27909 0.26462 -0.23590 D73 D17 D16 D48 D36 1 -0.22626 0.22468 0.13453 0.13300 -0.12419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-7.57545513D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01377 0.37888 0.27376 0.26409 0.06950 Iteration 1 RMS(Cart)= 0.00005872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27525 0.00000 -0.00001 0.00000 -0.00001 3.27524 R2 3.24648 0.00000 0.00001 0.00000 0.00001 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84123 0.00000 0.00001 0.00000 0.00001 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73583 0.00001 0.00002 0.00000 0.00002 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56896 R12 2.49745 0.00000 0.00001 0.00000 0.00001 2.49746 R13 2.46229 0.00001 0.00001 0.00000 0.00001 2.46230 R14 2.60719 -0.00001 -0.00002 0.00000 -0.00002 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06377 0.00000 -0.00001 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71252 0.00000 0.00000 0.00000 0.00001 2.71253 R33 2.64613 0.00000 -0.00001 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04920 0.00000 -0.00001 0.00000 0.00000 2.04920 R37 2.64506 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64403 0.00000 0.00001 0.00000 0.00001 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61937 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63383 0.00000 -0.00001 0.00000 -0.00001 2.63382 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56337 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86039 0.00001 0.00003 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.076248D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992848 7.928290 6.677974 2 9 0 -2.006141 10.812801 2.835731 3 9 0 2.412803 9.468075 0.000660 4 8 0 1.072941 8.393326 4.472262 5 7 0 1.117118 11.170509 5.083941 6 7 0 2.152918 10.907377 5.912674 7 7 0 2.697902 12.553071 4.460852 8 7 0 -0.511526 7.358191 6.486443 9 7 0 3.790074 4.280699 11.977660 10 6 0 3.071651 11.761000 5.500565 11 6 0 1.462148 12.146971 4.227135 12 6 0 -0.104719 10.396378 5.145723 13 6 0 -0.064387 9.169142 4.193998 14 6 0 -1.365319 8.319916 4.372671 15 6 0 -1.374342 7.104780 3.433960 16 6 0 -1.499578 7.859696 5.800846 17 6 0 -2.209197 7.235880 8.041013 18 6 0 -0.890980 7.007020 7.765560 19 6 0 2.997946 4.743159 11.267740 20 6 0 0.109639 6.428532 8.681395 21 6 0 -0.108236 6.397971 10.064274 22 6 0 0.833019 5.842882 10.916217 23 6 0 2.017515 5.315250 10.389184 24 6 0 2.251085 5.347955 9.010038 25 6 0 1.300352 5.901877 8.167075 26 6 0 0.062928 9.652253 2.751871 27 6 0 1.188415 9.324842 1.997787 28 6 0 1.313922 9.798797 0.702155 29 6 0 0.353919 10.599529 0.106106 30 6 0 -0.774585 10.932294 0.847011 31 6 0 -0.898506 10.457772 2.141543 32 1 0 4.043321 11.818549 5.970440 33 1 0 0.791366 12.526666 3.469963 34 1 0 0.903436 7.945398 5.320771 35 1 0 -2.219730 8.957755 4.136416 36 1 0 -2.757686 7.022353 8.946275 37 1 0 -1.011266 6.825181 10.486090 38 1 0 0.658535 5.824710 11.985784 39 1 0 3.169593 4.939231 8.604696 40 1 0 1.474974 5.923460 7.097887 41 1 0 1.961446 8.704517 2.430863 42 1 0 0.486527 10.952831 -0.909193 43 1 0 -1.557678 11.555706 0.432474 44 1 0 -0.946338 11.045148 4.901502 45 1 0 -0.209537 10.061793 6.178115 46 1 0 -0.495489 6.482383 3.615055 47 1 0 -2.271231 6.503859 3.600355 48 1 0 -1.365537 7.427233 2.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.728031 5.419685 0.000000 4 O 4.648878 4.244154 4.790151 0.000000 5 N 5.472179 3.864862 5.515146 2.844091 0.000000 6 N 5.994961 5.174389 6.090242 3.092182 1.352375 7 N 7.660866 5.272342 5.430635 4.465883 2.190570 8 N 2.553166 5.243654 7.420829 2.763868 4.376445 9 N 9.348776 12.642758 13.124568 8.979282 10.106312 10 C 7.270084 5.812435 5.995044 4.048887 2.083856 11 C 6.606881 3.968003 5.093459 3.781722 1.344113 12 C 4.096406 3.020741 5.802701 2.419225 1.447751 13 C 4.035559 2.883906 4.879541 1.404577 2.488659 14 C 2.848972 2.997884 5.891261 2.441397 3.846333 15 C 3.717709 3.808736 5.631623 2.954253 5.045787 16 C 1.733181 4.215370 7.178842 2.944104 4.280483 17 C 1.717968 6.319063 9.539018 4.984786 5.940535 18 C 2.539573 6.326987 8.790077 4.077332 5.343985 19 C 8.191498 11.531706 12.231694 7.950339 9.115246 20 C 3.986025 7.607242 9.481485 4.743961 6.036807 21 C 4.704242 8.680127 10.819312 6.053694 7.005878 22 C 6.078560 9.902282 11.609786 6.934470 7.904414 23 C 6.760532 10.171899 11.194804 6.736226 7.952382 24 C 6.292495 9.279579 9.908100 5.590503 7.113527 25 C 4.975474 7.967014 8.980293 4.462138 6.107191 26 C 5.265368 2.373805 3.622845 2.358977 2.975730 27 C 6.429422 3.622342 2.346947 2.646523 3.596654 28 C 7.599834 4.074698 1.344996 4.030772 4.595691 29 C 7.843840 3.614723 2.351662 4.944456 5.068267 30 C 6.924223 2.342224 3.608282 4.796057 4.646167 31 C 5.600335 1.354548 4.065421 3.685213 3.637093 32 H 8.071084 6.887229 6.619788 4.774919 3.125460 33 H 6.764368 3.341502 4.901031 4.262439 2.133120 34 H 4.125933 4.781534 5.735880 0.974340 3.240847 35 H 2.849040 2.275653 6.230993 3.357537 4.114443 36 H 2.453816 7.229873 10.617888 6.047318 6.865779 37 H 4.432298 8.684405 11.342547 6.555083 7.252248 38 H 6.777204 10.756627 12.648904 7.951260 8.742042 39 H 7.114943 9.724609 9.752569 5.779596 7.445616 40 H 4.914988 7.361372 7.988395 3.627089 5.631657 41 H 6.571568 4.511156 2.587012 2.248019 3.719251 42 H 8.878006 4.500828 2.596704 5.987905 6.030148 43 H 7.363703 2.555126 4.506594 5.765474 5.379503 44 H 4.130237 2.333362 6.147296 3.360639 2.075296 45 H 3.542388 3.868247 6.737220 2.708960 2.046090 46 H 4.208197 4.652089 5.516917 2.616577 5.170750 47 H 3.467199 4.384279 6.609429 3.938754 5.954793 48 H 4.613294 3.474300 4.914444 3.348680 5.237447 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474952 6.433524 0.000000 9 N 9.131111 11.230644 7.624184 0.000000 10 C 1.320067 1.359436 5.761584 9.920877 0.000000 11 C 2.203360 1.321601 5.650866 11.285748 2.088324 12 C 2.438495 3.602091 3.345685 9.962244 3.475260 13 C 3.300265 4.376348 2.955467 9.966902 4.273123 14 C 4.630827 5.868317 2.474250 10.036394 5.727121 15 C 5.748507 6.879066 3.182189 10.375039 6.761516 16 C 4.758318 6.437561 1.302995 8.884968 6.017182 17 C 6.085866 8.072775 2.305154 7.760254 7.403915 18 C 5.283113 7.386464 1.379654 6.861988 6.590370 19 C 8.209043 10.364289 6.481943 1.159880 9.083823 20 C 5.648085 7.875409 2.463316 5.387406 6.879420 21 C 6.533249 8.783963 3.726330 4.831222 7.726656 22 C 7.240627 9.496113 4.871022 3.508739 8.328558 23 C 7.164451 9.380517 5.079472 2.595287 8.158278 24 C 6.364785 8.532786 4.247541 3.509173 7.356418 25 C 5.555558 7.741293 2.868497 4.831924 6.676609 26 C 3.991750 4.275330 4.420379 11.307537 4.588524 27 C 4.331399 4.332055 5.187056 11.480847 4.663786 28 C 5.392807 4.860990 6.538104 12.795223 5.473992 29 C 6.086657 5.317367 7.208604 13.880510 6.151038 30 C 5.850798 5.267346 6.681812 13.746679 6.093920 31 C 4.871834 4.764832 5.351198 12.525502 5.361304 32 H 2.099332 2.151402 6.395912 9.642095 1.080850 33 H 3.231525 2.148822 6.124526 12.221666 3.147902 34 H 3.268773 5.018986 1.925025 8.128767 4.392301 35 H 5.106484 6.100383 3.316503 10.930586 6.141483 36 H 6.957742 8.970580 3.347953 7.718751 8.264918 37 H 6.898733 9.103304 4.065835 5.634894 8.117141 38 H 8.059116 10.298275 5.827809 3.491500 9.117057 39 H 6.625661 8.681273 4.887638 3.492212 7.495449 40 H 5.167569 7.238870 2.525569 5.645399 6.259208 41 H 4.124592 4.413002 4.937197 10.679671 4.471881 42 H 7.022591 6.023979 8.283295 14.882934 6.958520 43 H 6.649920 5.944117 7.440706 14.656585 6.867196 44 H 3.262949 3.968437 4.036676 10.874896 4.124992 45 H 2.523226 4.196268 2.737832 9.113323 3.756671 46 H 5.645678 6.911321 3.002027 9.651249 6.644053 47 H 6.656642 7.875639 3.486538 10.576440 7.732704 48 H 6.074318 6.860942 4.184694 11.331219 6.938538 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346471 1.553549 0.000000 14 C 4.760473 2.549199 1.563820 0.000000 15 C 5.839392 3.921313 2.560319 1.535519 0.000000 16 C 5.443263 2.968093 2.521187 1.506490 2.487515 17 C 7.221029 4.774964 4.810118 3.917141 4.683920 18 C 6.669090 4.355399 4.256064 3.668840 4.359582 19 C 10.331758 8.891823 8.888478 8.909167 9.276975 20 C 7.373619 5.318903 5.260985 4.931323 5.495006 21 C 8.342020 6.338724 6.491645 6.137465 6.787022 22 C 9.213097 7.410282 7.553646 7.333920 7.902468 23 C 9.216924 7.603659 7.587300 7.527949 7.942434 24 C 8.350162 6.780068 6.569408 6.589091 6.879157 25 C 7.385832 5.594938 5.321924 5.229744 5.568064 26 C 3.218360 2.512440 1.526216 2.538110 3.003433 27 C 3.606846 3.567896 2.533199 3.629257 3.682253 28 C 4.238086 4.702652 3.806464 4.778923 4.684789 29 C 4.539342 5.064519 4.351075 5.133809 5.125892 30 C 4.231271 4.383475 3.849079 4.427614 4.658528 31 C 3.574322 3.107887 2.562985 3.125104 3.624820 32 H 3.132000 4.461946 5.200804 6.636768 7.616063 33 H 1.080475 2.854692 3.539704 4.812787 5.838530 34 H 4.377376 2.655997 1.924539 2.487250 3.074893 35 H 4.871915 2.749838 2.166450 1.092095 2.154447 36 H 8.144875 5.732929 5.869131 4.953807 5.683841 37 H 8.579845 6.488050 6.780940 6.303450 7.067003 38 H 10.040588 8.262514 8.509981 8.263264 8.882841 39 H 8.604065 7.243347 6.914119 7.064312 7.216194 40 H 6.853719 5.129656 4.619162 4.608370 4.789414 41 H 3.914892 3.808135 2.725531 3.871163 3.833124 42 H 5.362804 6.109109 5.433931 6.185439 6.093710 43 H 4.885529 5.066541 4.698368 5.102204 5.371524 44 H 2.733055 1.090353 2.190387 2.807507 4.226508 45 H 3.308901 1.090307 2.180508 2.762172 4.198939 46 H 6.024495 4.220782 2.782031 2.169589 1.092042 47 H 6.795269 4.715256 3.510884 2.171453 1.092338 48 H 5.800459 4.242320 2.824925 2.174000 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226555 1.365997 0.000000 19 C 7.734821 6.613605 5.702112 0.000000 20 C 3.596578 2.537499 1.474667 4.227527 0.000000 21 C 4.716915 3.034752 2.503541 3.719556 1.400270 22 C 5.972903 4.411613 3.775451 2.453542 2.420887 23 C 6.316406 5.202675 4.266712 1.435408 2.792119 24 C 5.538522 4.939371 3.764811 2.453731 2.421042 25 C 4.155924 3.756647 2.486864 3.720024 1.399889 26 C 3.866644 6.243111 5.748415 10.258342 6.749357 27 C 4.882132 7.240725 6.554646 10.497535 7.363626 28 C 6.137796 8.534620 7.908685 11.833301 8.745127 29 C 6.585757 8.991465 8.551206 12.879054 9.538998 30 C 5.874262 8.214332 7.955353 12.693660 9.079830 31 C 4.527890 6.848521 6.598281 11.451053 7.747309 32 H 6.813589 8.023846 7.121839 8.900300 7.202459 33 H 5.697547 7.608567 7.193673 11.236427 8.050529 34 H 2.451997 4.194236 3.174504 7.071615 3.771576 35 H 2.120066 4.267416 4.329160 9.789931 5.699102 36 H 3.489656 1.079784 2.208826 6.611447 2.940125 37 H 4.822881 2.753564 2.729252 4.584711 2.161175 38 H 6.859452 5.077057 4.648564 2.675478 3.403656 39 H 6.179955 5.875689 4.633375 2.675764 3.404001 40 H 3.778794 4.023065 2.686565 4.593498 2.150985 41 H 4.903997 7.143174 6.283058 9.739460 6.904958 42 H 7.650929 10.059266 9.629033 13.897660 10.610876 43 H 6.517920 8.773553 8.655008 13.585562 9.854570 44 H 3.355890 5.095278 4.950996 9.787821 6.059358 45 H 2.579877 3.931260 3.509413 8.029950 4.423671 46 H 2.771798 4.805586 4.202184 8.590261 5.102635 47 H 2.697388 4.501015 4.416695 9.468531 5.611700 48 H 3.440367 5.716449 5.412404 10.249458 6.538360 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789326 2.426804 1.399167 0.000000 25 C 2.414455 2.789205 2.407534 1.386113 0.000000 26 C 8.005678 9.042173 8.997697 7.904409 6.702311 27 C 8.678484 9.580644 9.337011 8.131209 7.056155 28 C 10.061681 10.963922 10.697465 9.471494 8.420879 29 C 10.818123 11.820056 11.680447 10.509914 9.377787 30 C 10.293787 11.396290 11.419285 10.342850 9.121064 31 C 8.937347 10.064308 10.147526 9.121753 7.867541 32 H 7.961002 8.394959 8.119241 7.370201 6.881576 33 H 9.047382 10.006068 10.068941 9.184613 8.136938 34 H 5.091054 5.977838 5.817874 4.708881 3.526325 35 H 6.793409 8.061477 8.385654 7.534656 6.162433 36 H 2.942679 4.262040 5.272450 5.281615 4.281389 37 H 1.084389 2.133379 3.385674 3.873481 3.402043 38 H 2.146804 1.083858 2.157662 3.408603 3.873038 39 H 3.873300 3.408709 2.157099 1.083981 2.147618 40 H 3.395757 3.872756 3.390708 2.142399 1.083568 41 H 8.238489 9.025715 8.650153 7.391613 6.418408 42 H 11.896111 12.886890 12.719259 11.529069 10.418881 43 H 11.021555 12.176233 12.282563 11.252442 9.997908 44 H 6.996634 8.149017 8.469404 7.717616 6.493444 45 H 5.341917 6.429287 6.724770 6.024510 4.851868 46 H 6.461387 7.448548 7.318894 6.159256 4.927770 47 H 6.817038 7.974653 8.117532 7.145077 5.828680 48 H 7.844011 8.946136 8.937899 7.824510 6.542449 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443036 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558377 5.490996 6.267682 7.034778 7.088526 33 H 3.050988 3.546354 3.921109 3.901378 3.445882 34 H 3.196726 3.609197 4.993516 5.876999 5.634877 35 H 2.758590 4.040289 4.998819 5.055936 4.099687 36 H 7.296771 8.315927 9.604797 10.031294 9.209691 37 H 8.304479 9.118014 10.486861 11.128949 10.480279 38 H 10.013490 10.596781 11.980951 12.806968 12.337484 39 H 8.131391 8.173732 9.460922 10.592121 10.566695 40 H 5.897935 6.136981 7.479944 8.485717 8.320000 41 H 2.146071 1.081635 2.145965 3.402897 3.867486 42 H 3.908238 3.404927 2.147747 1.083161 2.162193 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753123 3.993518 4.929166 4.988494 4.059697 45 H 3.461374 4.469061 5.690012 6.121759 5.431181 46 H 3.332415 3.678404 4.770487 5.475866 5.248016 47 H 4.010063 4.742922 5.666524 5.989633 5.425116 48 H 2.668687 3.205891 3.956512 4.270597 3.875143 31 32 33 34 35 31 C 0.000000 32 H 6.397954 0.000000 33 H 2.983403 4.162814 0.000000 34 H 4.434694 5.028145 4.942273 0.000000 35 H 2.824041 7.125560 4.716777 3.490234 0.000000 36 H 7.846211 8.838143 8.537167 5.234511 5.212477 37 H 9.101643 8.418649 9.218592 5.621520 6.806366 38 H 10.990847 9.141512 10.837576 6.998549 8.928212 39 H 9.422106 7.418067 9.465232 4.995665 8.072105 40 H 7.124517 6.528369 7.565149 2.751914 5.623887 41 H 3.367036 5.153640 4.130089 3.169734 4.522751 42 H 3.386796 7.792920 4.663356 6.930434 6.063194 43 H 2.135622 7.880948 3.960696 6.556436 4.572400 44 H 2.822176 5.161151 2.695147 3.633993 2.562049 45 H 4.114049 4.606096 3.796248 2.540251 3.070556 46 H 4.258800 7.390757 6.181456 2.647049 3.061420 47 H 4.432373 8.587013 6.758010 3.887978 2.512293 48 H 3.076396 7.833012 5.641091 3.742166 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726895 2.457287 0.000000 39 H 6.291956 4.957422 4.303632 0.000000 40 H 4.747580 4.298186 4.956598 2.472026 0.000000 41 H 8.218909 8.789516 10.064163 7.331658 5.454544 42 H 11.095215 12.212016 13.878315 11.570493 9.507099 43 H 9.719882 11.124370 13.085674 11.528662 9.238339 44 H 5.985319 6.999997 8.945146 8.242376 6.076063 45 H 4.836730 5.447666 7.241232 6.599050 4.561727 46 H 5.816443 6.898888 8.475459 6.380491 4.040451 47 H 5.392989 7.007432 8.908434 7.556061 5.157872 48 H 6.714274 8.125771 9.936615 8.085483 5.700024 41 42 43 44 45 41 H 0.000000 42 H 4.287922 0.000000 43 H 4.950461 2.518393 0.000000 44 H 4.476362 5.985466 4.539451 0.000000 45 H 4.538421 7.176934 6.087828 1.771893 0.000000 46 H 3.518056 6.435687 6.082406 4.762041 4.411714 47 H 4.911838 6.909023 6.005479 4.906284 4.853279 48 H 3.563974 5.171779 4.573257 4.423874 4.756471 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729693 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4645102867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4220536336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000029 0.000014 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 0.000001856 0.000001061 2 9 0.000000465 0.000001950 0.000001271 3 9 -0.000001753 -0.000000661 -0.000000678 4 8 -0.000000808 -0.000000469 0.000000008 5 7 0.000001454 0.000000067 -0.000000719 6 7 0.000001615 -0.000001655 -0.000000500 7 7 0.000001671 -0.000001096 -0.000001299 8 7 -0.000000060 0.000000300 0.000000172 9 7 -0.000000028 -0.000003010 -0.000001813 10 6 0.000002081 -0.000001476 -0.000000071 11 6 0.000002278 -0.000000749 0.000000706 12 6 0.000000286 -0.000000076 0.000000652 13 6 0.000000221 0.000000579 0.000000127 14 6 -0.000000413 0.000001331 0.000000486 15 6 -0.000001697 0.000001470 0.000000668 16 6 -0.000000604 0.000001369 0.000000271 17 6 0.000000499 0.000001339 0.000001047 18 6 -0.000000165 0.000000199 0.000000919 19 6 -0.000000394 -0.000002477 -0.000001909 20 6 -0.000000064 -0.000000269 -0.000000056 21 6 0.000000569 -0.000000300 -0.000000467 22 6 0.000000694 -0.000001026 -0.000000532 23 6 -0.000000114 -0.000001604 -0.000001127 24 6 -0.000000300 -0.000001891 -0.000000861 25 6 -0.000001287 -0.000000712 -0.000000698 26 6 -0.000000402 0.000000429 0.000000629 27 6 -0.000000914 0.000000150 -0.000000355 28 6 -0.000000958 0.000000067 -0.000000052 29 6 -0.000000721 0.000000572 0.000000093 30 6 -0.000000473 0.000001249 0.000000566 31 6 -0.000000056 0.000001055 0.000001079 32 1 0.000002617 -0.000002516 -0.000001108 33 1 0.000002022 -0.000000127 0.000000601 34 1 -0.000000362 -0.000000160 -0.000000780 35 1 -0.000000153 0.000001617 0.000001154 36 1 0.000000485 0.000001541 0.000000958 37 1 0.000001107 0.000000006 0.000000198 38 1 0.000000932 -0.000001199 -0.000000550 39 1 -0.000000910 -0.000002170 -0.000001617 40 1 -0.000000991 -0.000000987 -0.000000906 41 1 -0.000001067 -0.000000637 -0.000000715 42 1 -0.000001058 0.000000860 0.000000328 43 1 -0.000000022 0.000001996 0.000001118 44 1 0.000001494 0.000000939 0.000000884 45 1 0.000001335 0.000000188 0.000000318 46 1 -0.000002108 0.000000788 0.000000012 47 1 -0.000002080 0.000001908 0.000000851 48 1 -0.000001987 0.000001442 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003010 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000560 RMS 0.000000145 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -9.76D-10 DEPred=-1.08D-09 R= 9.07D-01 Trust test= 9.07D-01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00123 0.00142 0.00241 0.00443 Eigenvalues --- 0.00481 0.00543 0.00756 0.01033 0.01130 Eigenvalues --- 0.01234 0.01384 0.01547 0.01659 0.01743 Eigenvalues --- 0.01820 0.01937 0.01997 0.02047 0.02089 Eigenvalues --- 0.02103 0.02117 0.02169 0.02185 0.02227 Eigenvalues --- 0.02332 0.02404 0.02564 0.02669 0.02895 Eigenvalues --- 0.02935 0.03068 0.03176 0.03498 0.03714 Eigenvalues --- 0.03930 0.04555 0.04655 0.05092 0.05119 Eigenvalues --- 0.05237 0.05405 0.05617 0.05679 0.06087 Eigenvalues --- 0.07121 0.07187 0.07862 0.08213 0.09985 Eigenvalues --- 0.10320 0.10936 0.11592 0.12900 0.12953 Eigenvalues --- 0.13270 0.13702 0.13857 0.14167 0.14463 Eigenvalues --- 0.14905 0.15318 0.15494 0.15536 0.16294 Eigenvalues --- 0.16621 0.17174 0.17380 0.18080 0.18954 Eigenvalues --- 0.19127 0.19680 0.19975 0.21036 0.21255 Eigenvalues --- 0.21478 0.22056 0.22236 0.22775 0.22809 Eigenvalues --- 0.23219 0.23508 0.23953 0.24597 0.24950 Eigenvalues --- 0.25944 0.26240 0.26996 0.28538 0.29197 Eigenvalues --- 0.29624 0.30630 0.31460 0.32256 0.32707 Eigenvalues --- 0.33083 0.33440 0.33863 0.34322 0.34528 Eigenvalues --- 0.34753 0.34800 0.35204 0.35424 0.35470 Eigenvalues --- 0.35510 0.35600 0.35821 0.36045 0.36136 Eigenvalues --- 0.36239 0.36433 0.36751 0.37310 0.37828 Eigenvalues --- 0.39257 0.40469 0.41624 0.42192 0.42757 Eigenvalues --- 0.42910 0.44551 0.45048 0.45909 0.46198 Eigenvalues --- 0.46739 0.47600 0.47854 0.48705 0.49160 Eigenvalues --- 0.50614 0.51110 0.51708 0.52836 0.58012 Eigenvalues --- 0.59161 0.61722 1.22232 Eigenvalue 1 is 6.39D-06 Eigenvector: D13 D19 D18 D12 D9 1 0.36564 -0.32916 -0.31150 0.29430 -0.24701 D17 D67 D63 D68 D64 1 -0.22174 0.17004 0.16609 0.16553 0.16158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-1.12532569D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03785 0.01292 0.43484 0.32041 0.19398 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65427 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 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3.10883 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00001 0.00000 -3.14039 D114 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.916802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992850 7.928276 6.677968 2 9 0 -2.006137 10.812816 2.835742 3 9 0 2.412795 9.468082 0.000655 4 8 0 1.072941 8.393325 4.472254 5 7 0 1.117121 11.170508 5.083945 6 7 0 2.152925 10.907371 5.912671 7 7 0 2.697916 12.553047 4.460831 8 7 0 -0.511523 7.358199 6.486446 9 7 0 3.790067 4.280723 11.977681 10 6 0 3.071664 11.760985 5.500551 11 6 0 1.462156 12.146958 4.227128 12 6 0 -0.104716 10.396376 5.145726 13 6 0 -0.064387 9.169144 4.193996 14 6 0 -1.365320 8.319920 4.372671 15 6 0 -1.374344 7.104782 3.433962 16 6 0 -1.499575 7.859696 5.800845 17 6 0 -2.209200 7.235864 8.041007 18 6 0 -0.890981 7.007017 7.765559 19 6 0 2.997944 4.743178 11.267754 20 6 0 0.109639 6.428531 8.681397 21 6 0 -0.108248 6.397955 10.064274 22 6 0 0.833008 5.842871 10.916219 23 6 0 2.017513 5.315260 10.389191 24 6 0 2.251094 5.347974 9.010047 25 6 0 1.300361 5.901890 8.167081 26 6 0 0.062925 9.652259 2.751870 27 6 0 1.188411 9.324849 1.997784 28 6 0 1.313915 9.798804 0.702152 29 6 0 0.353912 10.599536 0.106105 30 6 0 -0.774589 10.932304 0.847014 31 6 0 -0.898507 10.457782 2.141547 32 1 0 4.043339 11.818525 5.970415 33 1 0 0.791372 12.526655 3.469961 34 1 0 0.903437 7.945390 5.320759 35 1 0 -2.219731 8.957760 4.136419 36 1 0 -2.757691 7.022329 8.946265 37 1 0 -1.011287 6.825151 10.486084 38 1 0 0.658516 5.824687 11.985785 39 1 0 3.169610 4.939261 8.604709 40 1 0 1.474991 5.923481 7.097894 41 1 0 1.961444 8.704525 2.430856 42 1 0 0.486518 10.952838 -0.909193 43 1 0 -1.557679 11.555719 0.432479 44 1 0 -0.946337 11.045149 4.901517 45 1 0 -0.209531 10.061777 6.178115 46 1 0 -0.495485 6.482393 3.615053 47 1 0 -2.271228 6.503856 3.600367 48 1 0 -1.365551 7.427232 2.390402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904780 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648883 4.244152 4.790147 0.000000 5 N 5.472188 3.864854 5.515148 2.844092 0.000000 6 N 5.994973 5.174382 6.090240 3.092183 1.352375 7 N 7.660876 5.272327 5.430605 4.465866 2.190570 8 N 2.553165 5.243652 7.420831 2.763872 4.376435 9 N 9.348774 12.642756 13.124585 8.979293 10.106304 10 C 7.270096 5.812425 5.995028 4.048878 2.083857 11 C 6.606888 3.967990 5.093444 3.781711 1.344113 12 C 4.096413 3.020736 5.802702 2.419226 1.447751 13 C 4.035563 2.883904 4.879539 1.404578 2.488660 14 C 2.848971 2.997887 5.891261 2.441398 3.846333 15 C 3.717698 3.808745 5.631626 2.954252 5.045787 16 C 1.733182 4.215372 7.178841 2.944105 4.280481 17 C 1.717969 6.319066 9.539019 4.984794 5.940543 18 C 2.539573 6.326988 8.790080 4.077340 5.343986 19 C 8.191496 11.531702 12.231706 7.950348 9.115237 20 C 3.986026 7.607243 9.481491 4.743970 6.036805 21 C 4.704241 8.680130 10.819323 6.053709 7.005888 22 C 6.078559 9.902283 11.609799 6.934485 7.904420 23 C 6.760531 10.171896 11.194814 6.736234 7.952375 24 C 6.292496 9.279578 9.908107 5.590508 7.113514 25 C 4.975476 7.967012 8.980297 4.462142 6.107178 26 C 5.265370 2.373804 3.622843 2.358976 2.975732 27 C 6.429423 3.622341 2.346946 2.646520 3.596655 28 C 7.599834 4.074698 1.344996 4.030770 4.595694 29 C 7.843840 3.614725 2.351661 4.944454 5.068273 30 C 6.924225 2.342227 3.608280 4.796055 4.646170 31 C 5.600338 1.354548 4.065421 3.685211 3.637092 32 H 8.071099 6.887219 6.619766 4.774908 3.125461 33 H 6.764372 3.341486 4.901017 4.262427 2.133118 34 H 4.125938 4.781533 5.735875 0.974340 3.240852 35 H 2.849038 2.275658 6.230993 3.357539 4.114443 36 H 2.453816 7.229876 10.617889 6.047326 6.865790 37 H 4.432294 8.684407 11.342558 6.555099 7.252265 38 H 6.777204 10.756630 12.648919 7.951277 8.742054 39 H 7.114946 9.724606 9.752575 5.779599 7.445597 40 H 4.914992 7.361371 7.988396 3.627088 5.631639 41 H 6.571572 4.511155 2.587009 2.248018 3.719252 42 H 8.878006 4.500830 2.596704 5.987902 6.030153 43 H 7.363708 2.555131 4.506592 5.765473 5.379506 44 H 4.130241 2.333363 6.147305 3.360643 2.075296 45 H 3.542392 3.868244 6.737216 2.708953 2.046094 46 H 4.208189 4.652091 5.516911 2.616566 5.170741 47 H 3.467180 4.384297 6.609435 3.938750 5.954792 48 H 4.613281 3.474313 4.914455 3.348685 5.237456 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474944 6.433511 0.000000 9 N 9.131104 11.230636 7.624185 0.000000 10 C 1.320068 1.359436 5.761575 9.920869 0.000000 11 C 2.203359 1.321600 5.650853 11.285739 2.088324 12 C 2.438497 3.602091 3.345675 9.962237 3.475263 13 C 3.300266 4.376336 2.955466 9.966907 4.273118 14 C 4.630827 5.868306 2.474252 10.036399 5.727117 15 C 5.748506 6.879052 3.182192 10.375047 6.761509 16 C 4.758317 6.437554 1.302994 8.884968 6.017180 17 C 6.085879 8.072787 2.305153 7.760250 7.403929 18 C 5.283117 7.386465 1.379655 6.861986 6.590374 19 C 8.209035 10.364278 6.481944 1.159880 9.083814 20 C 5.648086 7.875408 2.463318 5.387404 6.879421 21 C 6.533265 8.783979 3.726332 4.831217 7.726674 22 C 7.240638 9.496125 4.871024 3.508733 8.328573 23 C 7.164445 9.380510 5.079473 2.595287 8.158272 24 C 6.364769 8.532766 4.247543 3.509175 7.356400 25 C 5.555544 7.741274 2.868500 4.831925 6.676592 26 C 3.991750 4.275312 4.420380 11.307545 4.588516 27 C 4.331398 4.332028 5.187059 11.480861 4.663773 28 C 5.392807 4.860964 6.538106 12.795238 5.473980 29 C 6.086659 5.317349 7.208606 13.880522 6.151031 30 C 5.850799 5.267330 6.681813 13.746686 6.093913 31 C 4.871831 4.764815 5.351198 12.525506 5.361296 32 H 2.099333 2.151402 6.395902 9.642088 1.080850 33 H 3.231523 2.148821 6.124512 12.221656 3.147901 34 H 3.268779 5.018977 1.925028 8.128778 4.392300 35 H 5.106484 6.100376 3.316504 10.930587 6.141481 36 H 6.957758 8.970597 3.347952 7.718745 8.264937 37 H 6.898758 9.103332 4.065834 5.634889 8.117172 38 H 8.059135 10.298297 5.827811 3.491490 9.117082 39 H 6.625636 8.681241 4.887641 3.492217 7.495419 40 H 5.167545 7.238839 2.525574 5.645401 6.259179 41 H 4.124589 4.412971 4.937203 10.679689 4.471863 42 H 7.022593 6.023961 8.283297 14.882946 6.958513 43 H 6.649921 5.944104 7.440708 14.656591 6.867190 44 H 3.262950 3.968443 4.036665 10.874883 4.124996 45 H 2.523230 4.196277 2.737809 9.113305 3.756680 46 H 5.645667 6.911294 3.002031 9.651262 6.644034 47 H 6.656638 7.875627 3.486534 10.576437 7.732696 48 H 6.074325 6.860934 4.184699 11.331233 6.938538 11 12 13 14 15 11 C 0.000000 12 C 2.522588 0.000000 13 C 3.346462 1.553549 0.000000 14 C 4.760465 2.549197 1.563820 0.000000 15 C 5.839383 3.921311 2.560319 1.535518 0.000000 16 C 5.443257 2.968089 2.521187 1.506490 2.487512 17 C 7.221037 4.774970 4.810124 3.917142 4.683912 18 C 6.669089 4.355398 4.256068 3.668842 4.359580 19 C 10.331748 8.891815 8.888481 8.909171 9.276981 20 C 7.373616 5.318901 5.260990 4.931326 5.495007 21 C 8.342031 6.338729 6.491654 6.137469 6.787020 22 C 9.213104 7.410285 7.553655 7.333924 7.902468 23 C 9.216916 7.603652 7.587304 7.527952 7.942437 24 C 8.350146 6.780058 6.569410 6.589095 6.879165 25 C 7.385816 5.594928 5.321925 5.229748 5.568071 26 C 3.218347 2.512441 1.526216 2.538111 3.003437 27 C 3.606829 3.567897 2.533198 3.629258 3.682257 28 C 4.238073 4.702654 3.806463 4.778923 4.684792 29 C 4.539334 5.064524 4.351074 5.133809 5.125896 30 C 4.231263 4.383478 3.849079 4.427615 4.658533 31 C 3.574310 3.107888 2.562984 3.125105 3.624826 32 H 3.132000 4.461949 5.200798 6.636763 7.616053 33 H 1.080474 2.854690 3.539693 4.812777 5.838521 34 H 4.377370 2.656001 1.924539 2.487248 3.074884 35 H 4.871911 2.749837 2.166451 1.092096 2.154449 36 H 8.144887 5.732936 5.869136 4.953807 5.683831 37 H 8.579865 6.488061 6.780951 6.303451 7.066996 38 H 10.040603 8.262522 8.509992 8.263269 8.882840 39 H 8.604040 7.243333 6.914118 7.064318 7.216206 40 H 6.853695 5.129642 4.619160 4.608376 4.789424 41 H 3.914873 3.808136 2.725532 3.871166 3.833130 42 H 5.362797 6.109113 5.433930 6.185439 6.093713 43 H 4.885523 5.066545 4.698369 5.102206 5.371532 44 H 2.733061 1.090353 2.190392 2.807508 4.226512 45 H 3.308908 1.090307 2.180502 2.762163 4.198927 46 H 6.024475 4.220773 2.782023 2.169586 1.092042 47 H 6.795262 4.715254 3.510883 2.171454 1.092338 48 H 5.800458 4.242326 2.824931 2.174001 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431267 0.000000 18 C 2.226555 1.365996 0.000000 19 C 7.734820 6.613602 5.702111 0.000000 20 C 3.596579 2.537499 1.474668 4.227524 0.000000 21 C 4.716916 3.034749 2.503541 3.719553 1.400271 22 C 5.972903 4.411611 3.775451 2.453538 2.420887 23 C 6.316406 5.202672 4.266711 1.435407 2.792117 24 C 5.538524 4.939372 3.764812 2.453732 2.421042 25 C 4.155925 3.756647 2.486866 3.720024 1.399889 26 C 3.866644 6.243115 5.748419 10.258347 6.749362 27 C 4.882132 7.240729 6.554651 10.497545 7.363633 28 C 6.137796 8.534623 7.908689 11.833311 8.745134 29 C 6.585758 8.991468 8.551210 12.879062 9.539003 30 C 5.874264 8.214336 7.955357 12.693664 9.079834 31 C 4.527891 6.848525 6.598284 11.451055 7.747313 32 H 6.813588 8.023863 7.121845 8.900291 7.202462 33 H 5.697540 7.608572 7.193670 11.236416 8.050524 34 H 2.451997 4.194244 3.174512 7.071624 3.771586 35 H 2.120067 4.267416 4.329161 9.789932 5.699104 36 H 3.489657 1.079783 2.208825 6.611443 2.940125 37 H 4.822879 2.753558 2.729249 4.584708 2.161175 38 H 6.859453 5.077056 4.648564 2.675473 3.403656 39 H 6.179958 5.875691 4.633377 2.675766 3.404001 40 H 3.778797 4.023068 2.686568 4.593498 2.150986 41 H 4.904000 7.143181 6.283066 9.739474 6.904968 42 H 7.650929 10.059268 9.629036 13.897668 10.610882 43 H 6.517923 8.773558 8.655013 13.585566 9.854575 44 H 3.355887 5.095280 4.950992 9.787807 6.059352 45 H 2.579865 3.931262 3.509403 8.029932 4.423659 46 H 2.771795 4.805580 4.202184 8.590270 5.102638 47 H 2.697380 4.500996 4.416682 9.468526 5.611690 48 H 3.440365 5.716440 5.412403 10.249468 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407625 1.399709 0.000000 24 C 2.789327 2.426805 1.399167 0.000000 25 C 2.414456 2.789205 2.407534 1.386113 0.000000 26 C 8.005688 9.042182 8.997702 7.904412 6.702314 27 C 8.678496 9.580656 9.337019 8.131216 7.056160 28 C 10.061692 10.963934 10.697474 9.471500 8.420883 29 C 10.818133 11.820067 11.680454 10.509919 9.377791 30 C 10.293795 11.396298 11.419289 10.342854 9.121067 31 C 8.937354 10.064314 10.147528 9.121755 7.867542 32 H 7.961026 8.394978 8.119237 7.370180 6.881558 33 H 9.047389 10.006071 10.068932 9.184596 8.136923 34 H 5.091070 5.977853 5.817882 4.708885 3.526328 35 H 6.793410 8.061479 8.385655 7.534659 6.162436 36 H 2.942675 4.262037 5.272447 5.281615 4.281390 37 H 1.084389 2.133380 3.385674 3.873482 3.402043 38 H 2.146804 1.083858 2.157661 3.408603 3.873038 39 H 3.873301 3.408710 2.157100 1.083982 2.147618 40 H 3.395758 3.872757 3.390708 2.142399 1.083569 41 H 8.238504 9.025731 8.650165 7.391623 6.418416 42 H 11.896121 12.886901 12.719266 11.529075 10.418885 43 H 11.021563 12.176241 12.282567 11.252446 9.997912 44 H 6.996633 8.149013 8.469392 7.717603 6.493433 45 H 5.341917 6.429283 6.724753 6.024488 4.851846 46 H 6.461387 7.448551 7.318901 6.159267 4.927779 47 H 6.817022 7.974640 8.117524 7.145075 5.828678 48 H 7.844012 8.946140 8.937907 7.824522 6.542459 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380684 1.390393 0.000000 31 C 1.394888 2.378956 2.720463 2.394091 1.384321 32 H 5.558366 5.490978 6.267665 7.034767 7.088516 33 H 3.050973 3.546337 3.921095 3.901370 3.445873 34 H 3.196725 3.609194 4.993512 5.876996 5.634876 35 H 2.758592 4.040291 4.998820 5.055938 4.099690 36 H 7.296776 8.315931 9.604800 10.031297 9.209694 37 H 8.304488 9.118026 10.486872 11.128958 10.480287 38 H 10.013502 10.596796 11.980965 12.806981 12.337494 39 H 8.131393 8.173737 9.460928 10.592126 10.566698 40 H 5.897935 6.136983 7.479946 8.485719 8.320002 41 H 2.146072 1.081635 2.145963 3.402895 3.867484 42 H 3.908238 3.404926 2.147746 1.083161 2.162192 43 H 3.410146 3.868847 3.377207 2.162172 1.083382 44 H 2.753132 3.993526 4.929176 4.988506 4.059708 45 H 3.461371 4.469058 5.690010 6.121761 5.431183 46 H 3.332410 3.678399 4.770483 5.475862 5.248014 47 H 4.010070 4.742929 5.666531 5.989643 5.425130 48 H 2.668698 3.205904 3.956524 4.270607 3.875154 31 32 33 34 35 31 C 0.000000 32 H 6.397944 0.000000 33 H 2.983389 4.162813 0.000000 34 H 4.434693 5.028142 4.942266 0.000000 35 H 2.824043 7.125558 4.716770 3.490234 0.000000 36 H 7.846215 8.838167 8.537175 5.234519 5.212476 37 H 9.101649 8.418687 9.218606 5.621537 6.806364 38 H 10.990855 9.141542 10.837587 6.998567 8.928213 39 H 9.422107 7.418031 9.465209 4.995666 8.072109 40 H 7.124518 6.528336 7.565127 2.751909 5.623892 41 H 3.367035 5.153617 4.130071 3.169733 4.522754 42 H 3.386797 7.792907 4.663349 6.930431 6.063195 43 H 2.135624 7.880940 3.960688 6.556436 4.572404 44 H 2.822184 5.161155 2.695152 3.633997 2.562051 45 H 4.114048 4.606106 3.796252 2.540246 3.070551 46 H 4.258798 7.390735 6.181436 2.647032 3.061419 47 H 4.432386 8.587001 6.758005 3.887964 2.512299 48 H 3.076409 7.833010 5.641088 3.742163 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726891 2.457290 0.000000 39 H 6.291957 4.957423 4.303632 0.000000 40 H 4.747582 4.298187 4.956598 2.472026 0.000000 41 H 8.218915 8.789531 10.064182 7.331666 5.454547 42 H 11.095217 12.212025 13.878328 11.570498 9.507101 43 H 9.719887 11.124378 13.085684 11.528665 9.238342 44 H 5.985322 6.999999 8.945146 8.242361 6.076051 45 H 4.836736 5.447674 7.241233 6.599023 4.561699 46 H 5.816436 6.898883 8.475462 6.380505 4.040463 47 H 5.392966 7.007409 8.908418 7.556064 5.157876 48 H 6.714263 8.125765 9.936617 8.085499 5.700038 41 42 43 44 45 41 H 0.000000 42 H 4.287919 0.000000 43 H 4.950460 2.518391 0.000000 44 H 4.476369 5.985478 4.539463 0.000000 45 H 4.538416 7.176936 6.087832 1.771894 0.000000 46 H 3.518053 6.435683 6.082407 4.762037 4.411694 47 H 4.911844 6.909033 6.005496 4.906289 4.853265 48 H 3.563988 5.171788 4.573269 4.423885 4.756467 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318849 0.0729693 0.0655492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4648487799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4223920964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000002 -0.000003 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2270 265. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000250 0.000001644 0.000001135 2 9 0.000000456 0.000001829 0.000000803 3 9 -0.000001459 -0.000000695 -0.000000921 4 8 -0.000001373 -0.000000415 0.000000242 5 7 0.000001756 -0.000000389 -0.000000988 6 7 0.000002332 -0.000001114 0.000000054 7 7 0.000001894 -0.000000296 -0.000000363 8 7 0.000000782 -0.000000909 0.000000161 9 7 0.000000265 -0.000003014 -0.000001880 10 6 0.000001534 -0.000002927 -0.000000577 11 6 0.000001712 -0.000001057 0.000000514 12 6 0.000000891 -0.000000125 0.000001278 13 6 0.000000364 0.000000907 0.000000053 14 6 -0.000000263 0.000001199 0.000000691 15 6 -0.000001376 0.000001550 0.000000686 16 6 -0.000001955 0.000002219 0.000000533 17 6 -0.000000108 0.000001778 0.000000747 18 6 0.000001008 0.000000306 0.000000774 19 6 -0.000000572 -0.000002721 -0.000001921 20 6 -0.000000513 -0.000000512 -0.000000333 21 6 0.000000664 0.000000097 -0.000001012 22 6 0.000000197 -0.000000487 -0.000000637 23 6 0.000000791 -0.000002354 -0.000001110 24 6 -0.000000433 -0.000001770 -0.000000784 25 6 -0.000001372 -0.000000643 -0.000000743 26 6 -0.000000291 0.000000400 0.000000793 27 6 -0.000000924 -0.000000062 -0.000000294 28 6 -0.000000734 -0.000000201 -0.000000137 29 6 -0.000000672 0.000000977 0.000000333 30 6 -0.000001360 0.000001231 0.000001673 31 6 -0.000000117 0.000001485 -0.000000148 32 1 0.000002345 -0.000002419 -0.000000936 33 1 0.000001686 0.000000080 -0.000000098 34 1 -0.000000259 0.000000112 -0.000000572 35 1 0.000000084 0.000001427 0.000001123 36 1 0.000000291 0.000001456 0.000001186 37 1 0.000001230 -0.000000014 0.000000382 38 1 0.000000870 -0.000001049 -0.000000400 39 1 -0.000001137 -0.000002089 -0.000001422 40 1 -0.000001158 -0.000000883 -0.000000732 41 1 -0.000001069 -0.000000829 -0.000000536 42 1 -0.000001104 0.000000883 0.000000057 43 1 -0.000000052 0.000001854 0.000001287 44 1 0.000001615 0.000000476 0.000000642 45 1 0.000001666 0.000001069 0.000000317 46 1 -0.000002168 0.000000587 -0.000000216 47 1 -0.000002345 0.000001803 0.000000898 48 1 -0.000001865 0.000001604 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003014 RMS 0.000001171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001045 RMS 0.000000287 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -1.32D-11 DEPred=-1.92D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00006 0.00254 0.00338 0.00380 0.00424 Eigenvalues --- 0.00692 0.00789 0.00887 0.01082 0.01388 Eigenvalues --- 0.01427 0.01548 0.01597 0.01713 0.01823 Eigenvalues --- 0.01860 0.01994 0.02010 0.02042 0.02054 Eigenvalues --- 0.02109 0.02134 0.02147 0.02163 0.02255 Eigenvalues --- 0.02322 0.02418 0.02551 0.02585 0.02606 Eigenvalues --- 0.02809 0.03060 0.03458 0.03917 0.03971 Eigenvalues --- 0.04368 0.04571 0.04932 0.04996 0.05259 Eigenvalues --- 0.05293 0.05572 0.06087 0.06385 0.06648 Eigenvalues --- 0.07136 0.07460 0.07968 0.08290 0.09798 Eigenvalues --- 0.10219 0.11244 0.11798 0.12593 0.12732 Eigenvalues --- 0.13239 0.13651 0.13752 0.14111 0.14615 Eigenvalues --- 0.14898 0.15124 0.15418 0.15783 0.16286 Eigenvalues --- 0.16516 0.16724 0.17155 0.18078 0.18481 Eigenvalues --- 0.19020 0.20186 0.20549 0.20715 0.21313 Eigenvalues --- 0.21567 0.21782 0.22013 0.22561 0.22811 Eigenvalues --- 0.23305 0.23787 0.24013 0.24376 0.24812 Eigenvalues --- 0.26162 0.26864 0.27169 0.28537 0.28888 Eigenvalues --- 0.29202 0.30332 0.31357 0.31874 0.32586 Eigenvalues --- 0.33437 0.33682 0.33897 0.34195 0.34367 Eigenvalues --- 0.34542 0.34719 0.35062 0.35371 0.35495 Eigenvalues --- 0.35534 0.35685 0.35798 0.35945 0.36075 Eigenvalues --- 0.36174 0.36360 0.36696 0.37256 0.37968 Eigenvalues --- 0.38791 0.40911 0.42100 0.42448 0.43191 Eigenvalues --- 0.43618 0.44280 0.44625 0.45095 0.46948 Eigenvalues --- 0.47262 0.47708 0.48256 0.48945 0.50161 Eigenvalues --- 0.50563 0.51304 0.51716 0.52619 0.57480 Eigenvalues --- 0.57876 0.60850 1.20055 Eigenvalue 1 is 6.16D-05 Eigenvector: D62 D59 D60 D56 D57 1 -0.29812 -0.28761 -0.27629 -0.27084 -0.26579 D61 D58 D54 D55 D76 1 -0.26250 -0.25200 -0.24901 -0.23522 0.18278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-4.57643285D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00547 -0.05650 0.01377 0.63789 0.41031 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65427 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54001 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19185 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61937 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 -0.00001 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00001 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 -0.00001 1.93142 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 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-1.06620 0.00000 0.00000 0.00000 0.00000 -1.06620 D52 -2.13092 0.00000 0.00000 0.00000 0.00000 -2.13092 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00723 0.00000 0.00001 -0.00002 -0.00001 1.00722 D55 3.10364 0.00000 0.00001 -0.00002 -0.00001 3.10363 D56 -1.08913 0.00000 0.00001 -0.00002 -0.00002 -1.08915 D57 -1.13136 0.00000 0.00000 -0.00002 -0.00002 -1.13138 D58 0.96505 0.00000 0.00000 -0.00002 -0.00001 0.96504 D59 3.05546 0.00000 0.00000 -0.00002 -0.00002 3.05544 D60 3.08521 0.00000 0.00000 -0.00002 -0.00002 3.08519 D61 -1.10157 0.00000 0.00001 -0.00002 -0.00001 -1.10158 D62 0.98884 0.00000 0.00000 -0.00002 -0.00002 0.98882 D63 2.36969 0.00000 -0.00002 -0.00001 -0.00002 2.36967 D64 -0.78756 0.00000 -0.00002 0.00000 -0.00002 -0.78758 D65 -1.76449 0.00000 -0.00001 -0.00001 -0.00002 -1.76451 D66 1.36144 0.00000 -0.00001 0.00000 -0.00002 1.36142 D67 0.30967 0.00000 -0.00002 -0.00001 -0.00002 0.30964 D68 -2.84759 0.00000 -0.00002 0.00000 -0.00002 -2.84761 D69 -0.01466 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0.01586 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13789 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13162 D93 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00395 0.00000 0.00000 0.00000 -0.00001 -0.00396 D96 3.14085 0.00000 -0.00001 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D99 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 0.00000 0.00001 0.02732 D103 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 0.00000 -0.00001 -0.02204 D106 3.10883 0.00000 0.00000 0.00000 -0.00001 3.10883 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 D111 0.00211 0.00000 0.00000 0.00000 0.00000 0.00210 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 -0.00001 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.601687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992848 7.928311 6.677985 2 9 0 -2.006139 10.812796 2.835725 3 9 0 2.412814 9.468074 0.000666 4 8 0 1.072939 8.393326 4.472266 5 7 0 1.117113 11.170514 5.083933 6 7 0 2.152910 10.907386 5.912671 7 7 0 2.697900 12.553070 4.460841 8 7 0 -0.511532 7.358191 6.486449 9 7 0 3.790078 4.280689 11.977646 10 6 0 3.071646 11.761006 5.500561 11 6 0 1.462147 12.146969 4.227121 12 6 0 -0.104722 10.396380 5.145721 13 6 0 -0.064387 9.169142 4.193999 14 6 0 -1.365321 8.319915 4.372673 15 6 0 -1.374343 7.104776 3.433967 16 6 0 -1.499581 7.859701 5.800851 17 6 0 -2.209198 7.235901 8.041026 18 6 0 -0.890984 7.007027 7.765568 19 6 0 2.997949 4.743151 11.267730 20 6 0 0.109633 6.428533 8.681400 21 6 0 -0.108243 6.397949 10.064276 22 6 0 0.833015 5.842856 10.916213 23 6 0 2.017518 5.315245 10.389178 24 6 0 2.251090 5.347971 9.010034 25 6 0 1.300352 5.901895 8.167076 26 6 0 0.062929 9.652250 2.751871 27 6 0 1.188420 9.324841 1.997790 28 6 0 1.313929 9.798795 0.702158 29 6 0 0.353928 10.599525 0.106106 30 6 0 -0.774579 10.932289 0.847009 31 6 0 -0.898502 10.457768 2.141540 32 1 0 4.043317 11.818552 5.970434 33 1 0 0.791369 12.526658 3.469945 34 1 0 0.903433 7.945400 5.320775 35 1 0 -2.219732 8.957751 4.136415 36 1 0 -2.757688 7.022385 8.946289 37 1 0 -1.011279 6.825139 10.486097 38 1 0 0.658526 5.824666 11.985779 39 1 0 3.169604 4.939264 8.604687 40 1 0 1.474978 5.923497 7.097889 41 1 0 1.961450 8.704518 2.430868 42 1 0 0.486539 10.952830 -0.909191 43 1 0 -1.557667 11.555704 0.432470 44 1 0 -0.946345 11.045145 4.901502 45 1 0 -0.209532 10.061793 6.178114 46 1 0 -0.495479 6.482389 3.615044 47 1 0 -2.271222 6.503845 3.600382 48 1 0 -1.365566 7.427229 2.390409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904774 0.000000 3 F 8.728037 5.419685 0.000000 4 O 4.648877 4.244152 4.790152 0.000000 5 N 5.472172 3.864856 5.515138 2.844093 0.000000 6 N 5.994950 5.174383 6.090235 3.092184 1.352375 7 N 7.660858 5.272338 5.430620 4.465882 2.190569 8 N 2.553165 5.243656 7.420835 2.763871 4.376454 9 N 9.348777 12.642755 13.124552 8.979273 10.106320 10 C 7.270074 5.812432 5.995035 4.048888 2.083857 11 C 6.606874 3.967998 5.093443 3.781721 1.344112 12 C 4.096397 3.020740 5.802700 2.419225 1.447751 13 C 4.035558 2.883904 4.879541 1.404576 2.488658 14 C 2.848975 2.997885 5.891266 2.441397 3.846334 15 C 3.717717 3.808736 5.631633 2.954254 5.045788 16 C 1.733181 4.215370 7.178847 2.944104 4.280484 17 C 1.717969 6.319063 9.539023 4.984786 5.940532 18 C 2.539573 6.326990 8.790082 4.077334 5.343992 19 C 8.191499 11.531704 12.231681 7.950331 9.115256 20 C 3.986025 7.607245 9.481487 4.743962 6.036818 21 C 4.704245 8.680140 10.819318 6.053701 7.005905 22 C 6.078563 9.902292 11.609786 6.934472 7.904438 23 C 6.760535 10.171899 11.194794 6.736219 7.952392 24 C 6.292494 9.279568 9.908083 5.590488 7.113521 25 C 4.975472 7.967003 8.980281 4.462125 6.107184 26 C 5.265369 2.373803 3.622845 2.358977 2.975726 27 C 6.429426 3.622340 2.346947 2.646524 3.596647 28 C 7.599839 4.074698 1.344996 4.030774 4.595683 29 C 7.843844 3.614723 2.351661 4.944456 5.068258 30 C 6.924225 2.342224 3.608282 4.796056 4.646157 31 C 5.600336 1.354547 4.065421 3.685212 3.637085 32 H 8.071073 6.887226 6.619775 4.774917 3.125461 33 H 6.764364 3.341499 4.901012 4.262437 2.133118 34 H 4.125932 4.781531 5.735880 0.974339 3.240851 35 H 2.849041 2.275655 6.230997 3.357536 4.114444 36 H 2.453814 7.229871 10.617893 6.047318 6.865774 37 H 4.432304 8.684431 11.342564 6.555099 7.252290 38 H 6.777207 10.756643 12.648908 7.951266 8.742075 39 H 7.114941 9.724588 9.752539 5.779571 7.445596 40 H 4.914984 7.361349 7.988374 3.627062 5.631632 41 H 6.571573 4.511154 2.587012 2.248021 3.719246 42 H 8.878011 4.500827 2.596705 5.987905 6.030136 43 H 7.363707 2.555127 4.506593 5.765473 5.379492 44 H 4.130221 2.333363 6.147300 3.360640 2.075297 45 H 3.542381 3.868251 6.737215 2.708954 2.046090 46 H 4.208223 4.652080 5.516902 2.616571 5.170745 47 H 3.467202 4.384293 6.609448 3.938747 5.954792 48 H 4.613289 3.474292 4.914476 3.348698 5.237457 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.474960 6.433531 0.000000 9 N 9.131120 11.230650 7.624179 0.000000 10 C 1.320067 1.359437 5.761591 9.920883 0.000000 11 C 2.203360 1.321601 5.650873 11.285754 2.088326 12 C 2.438492 3.602092 3.345690 9.962246 3.475260 13 C 3.300263 4.376346 2.955472 9.966897 4.273122 14 C 4.630826 5.868317 2.474251 10.036388 5.727121 15 C 5.748507 6.879066 3.182186 10.375026 6.761517 16 C 4.758317 6.437561 1.302995 8.884965 6.017182 17 C 6.085859 8.072770 2.305154 7.760256 7.403908 18 C 5.283117 7.386468 1.379654 6.861987 6.590373 19 C 8.209053 10.364295 6.481940 1.159879 9.083830 20 C 5.648094 7.875418 2.463315 5.387406 6.879428 21 C 6.533274 8.783988 3.726332 4.831219 7.726680 22 C 7.240651 9.496136 4.871022 3.508736 8.328581 23 C 7.164460 9.380523 5.079470 2.595285 8.158284 24 C 6.364777 8.532775 4.247533 3.509173 7.356407 25 C 5.555550 7.741282 2.868489 4.831924 6.676599 26 C 3.991747 4.275325 4.420384 11.307530 4.588522 27 C 4.331395 4.332044 5.187062 11.480837 4.663780 28 C 5.392802 4.860978 6.538110 12.795211 5.473986 29 C 6.086650 5.317355 7.208609 13.880500 6.151031 30 C 5.850790 5.267336 6.681816 13.746671 6.093913 31 C 4.871827 4.764825 5.351201 12.525496 5.361300 32 H 2.099333 2.151404 6.395917 9.642100 1.080850 33 H 3.231524 2.148821 6.124533 12.221671 3.147902 34 H 3.268776 5.018987 1.925029 8.128761 4.392303 35 H 5.106482 6.100383 3.316504 10.930582 6.141483 36 H 6.957733 8.970572 3.347954 7.718761 8.264908 37 H 6.898772 9.103346 4.065842 5.634889 8.117181 38 H 8.059148 10.298309 5.827810 3.491496 9.117090 39 H 6.625639 8.681245 4.887627 3.492214 7.495423 40 H 5.167542 7.238840 2.525555 5.645400 6.259179 41 H 4.124589 4.412992 4.937203 10.679658 4.471875 42 H 7.022582 6.023963 8.283300 14.882923 6.958509 43 H 6.649910 5.944103 7.440711 14.656579 6.867186 44 H 3.262947 3.968443 4.036676 10.874897 4.124995 45 H 2.523216 4.196266 2.737835 9.113321 3.756665 46 H 5.645675 6.911310 3.002041 9.651248 6.644047 47 H 6.656636 7.875639 3.486516 10.576404 7.732701 48 H 6.074331 6.860954 4.184697 11.331218 6.938554 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.346469 1.553549 0.000000 14 C 4.760473 2.549199 1.563822 0.000000 15 C 5.839390 3.921313 2.560320 1.535518 0.000000 16 C 5.443264 2.968092 2.521189 1.506491 2.487516 17 C 7.221026 4.774959 4.810119 3.917145 4.683926 18 C 6.669095 4.355401 4.256068 3.668843 4.359583 19 C 10.331765 8.891826 8.888475 8.909162 9.276964 20 C 7.373629 5.318908 5.260988 4.931322 5.495002 21 C 8.342046 6.338742 6.491656 6.137470 6.787018 22 C 9.213120 7.410297 7.553653 7.333922 7.902460 23 C 9.216932 7.603662 7.587299 7.527946 7.942424 24 C 8.350152 6.780058 6.569397 6.589081 6.879146 25 C 7.385822 5.594928 5.321913 5.229734 5.568055 26 C 3.218353 2.512440 1.526216 2.538113 3.003437 27 C 3.606833 3.567895 2.533199 3.629261 3.682261 28 C 4.238072 4.702651 3.806464 4.778928 4.684797 29 C 4.539328 5.064518 4.351074 5.133813 5.125900 30 C 4.231259 4.383473 3.849078 4.427617 4.658533 31 C 3.574313 3.107886 2.562984 3.125106 3.624824 32 H 3.132002 4.461946 5.200802 6.636766 7.616062 33 H 1.080474 2.854697 3.539702 4.812787 5.838529 34 H 4.377376 2.655998 1.924538 2.487247 3.074891 35 H 4.871916 2.749839 2.166451 1.092095 2.154445 36 H 8.144870 5.732921 5.869131 4.953810 5.683848 37 H 8.579888 6.488083 6.780962 6.303463 7.067004 38 H 10.040622 8.262537 8.509992 8.263268 8.882834 39 H 8.604039 7.243326 6.914097 7.064296 7.216179 40 H 6.853690 5.129629 4.619138 4.608352 4.789402 41 H 3.914881 3.808134 2.725531 3.871167 3.833132 42 H 5.362787 6.109106 5.433931 6.185444 6.093719 43 H 4.885515 5.066539 4.698368 5.102209 5.371532 44 H 2.733064 1.090353 2.190388 2.807504 4.226506 45 H 3.308903 1.090307 2.180507 2.762174 4.198938 46 H 6.024483 4.220780 2.782026 2.169591 1.092042 47 H 6.795270 4.715254 3.510884 2.171452 1.092339 48 H 5.800467 4.242326 2.824936 2.173997 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431268 0.000000 18 C 2.226557 1.365997 0.000000 19 C 7.734819 6.613608 5.702112 0.000000 20 C 3.596578 2.537499 1.474666 4.227527 0.000000 21 C 4.716920 3.034752 2.503541 3.719555 1.400269 22 C 5.972905 4.411614 3.775451 2.453540 2.420886 23 C 6.316405 5.202679 4.266713 1.435406 2.792121 24 C 5.538517 4.939375 3.764809 2.453732 2.421043 25 C 4.155917 3.756648 2.486862 3.720024 1.399889 26 C 3.866646 6.243113 5.748419 10.258336 6.749359 27 C 4.882136 7.240730 6.554651 10.497527 7.363628 28 C 6.137801 8.534625 7.908690 11.833291 8.745130 29 C 6.585761 8.991469 8.551211 12.879046 9.539000 30 C 5.874265 8.214335 7.955357 12.693654 9.079832 31 C 4.527892 6.848523 6.598285 11.451049 7.747312 32 H 6.813588 8.023839 7.121840 8.900306 7.202466 33 H 5.697550 7.608567 7.193679 11.236434 8.050538 34 H 2.451998 4.194237 3.174507 7.071611 3.771579 35 H 2.120066 4.267419 4.329163 9.789929 5.699103 36 H 3.489658 1.079783 2.208828 6.611457 2.940129 37 H 4.822891 2.753563 2.729254 4.584707 2.161174 38 H 6.859455 5.077057 4.648563 2.675475 3.403654 39 H 6.179946 5.875693 4.633372 2.675766 3.404001 40 H 3.778781 4.023067 2.686561 4.593500 2.150985 41 H 4.904002 7.143179 6.283063 9.739450 6.904960 42 H 7.650933 10.059271 9.629038 13.897651 10.610879 43 H 6.517924 8.773557 8.655014 13.585558 9.854574 44 H 3.355884 5.095267 4.950994 9.787822 6.059359 45 H 2.579877 3.931255 3.509414 8.029949 4.423674 46 H 2.771815 4.805614 4.202204 8.590262 5.102649 47 H 2.697376 4.501008 4.416676 9.468497 5.611674 48 H 3.440365 5.716449 5.412406 10.249458 6.538362 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407627 1.399710 0.000000 24 C 2.789325 2.426802 1.399166 0.000000 25 C 2.414453 2.789202 2.407535 1.386114 0.000000 26 C 8.005689 9.042179 8.997694 7.904395 6.702300 27 C 8.678492 9.580647 9.337005 8.131194 7.056144 28 C 10.061689 10.963925 10.697458 9.471478 8.420867 29 C 10.818133 11.820061 11.680442 10.509898 9.377776 30 C 10.293798 11.396296 11.419281 10.342836 9.121052 31 C 8.937359 10.064315 10.147524 9.121741 7.867529 32 H 7.961026 8.394981 8.119247 7.370187 6.881564 33 H 9.047408 10.006091 10.068948 9.184602 8.136928 34 H 5.091061 5.977841 5.817870 4.708869 3.526314 35 H 6.793417 8.061482 8.385653 7.534648 6.162424 36 H 2.942681 4.262046 5.272461 5.281627 4.281398 37 H 1.084388 2.133377 3.385673 3.873479 3.402040 38 H 2.146803 1.083858 2.157661 3.408600 3.873035 39 H 3.873299 3.408706 2.157098 1.083981 2.147618 40 H 3.395755 3.872754 3.390709 2.142400 1.083569 41 H 8.238496 9.025716 8.650145 7.391597 6.418397 42 H 11.896120 12.886895 12.719253 11.529054 10.418870 43 H 11.021568 12.176242 12.282561 11.252430 9.997898 44 H 6.996649 8.149030 8.469406 7.717604 6.493431 45 H 5.341935 6.429301 6.724770 6.024496 4.851853 46 H 6.461399 7.448555 7.318898 6.159258 4.927776 47 H 6.817009 7.974621 8.117500 7.145045 5.828651 48 H 7.844012 8.946135 8.937899 7.824510 6.542450 26 27 28 29 30 26 C 0.000000 27 C 1.393759 0.000000 28 C 2.405785 1.385297 0.000000 29 C 2.825258 2.428922 1.384937 0.000000 30 C 2.443035 2.785956 2.380684 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384319 32 H 5.558373 5.490987 6.267672 7.034769 7.088517 33 H 3.050980 3.546339 3.921091 3.901360 3.445867 34 H 3.196725 3.609197 4.993516 5.876998 5.634875 35 H 2.758592 4.040293 4.998823 5.055940 4.099690 36 H 7.296773 8.315931 9.604802 10.031297 9.209691 37 H 8.304500 9.118033 10.486881 11.128970 10.480302 38 H 10.013501 10.596789 11.980958 12.806978 12.337496 39 H 8.131367 8.173706 9.460895 10.592094 10.566669 40 H 5.897911 6.136959 7.479922 8.485695 8.319976 41 H 2.146071 1.081635 2.145965 3.402896 3.867484 42 H 3.908238 3.404926 2.147747 1.083161 2.162192 43 H 3.410145 3.868846 3.377208 2.162172 1.083382 44 H 2.753126 3.993521 4.929170 4.988498 4.059699 45 H 3.461373 4.469058 5.690009 6.121758 5.431181 46 H 3.332402 3.678391 4.770472 5.475851 5.248002 47 H 4.010074 4.742936 5.666543 5.989655 5.425139 48 H 2.668703 3.205921 3.956540 4.270616 3.875151 31 32 33 34 35 31 C 0.000000 32 H 6.397949 0.000000 33 H 2.983393 4.162815 0.000000 34 H 4.434692 5.028145 4.942273 0.000000 35 H 2.824044 7.125559 4.716780 3.490232 0.000000 36 H 7.846211 8.838134 8.537164 5.234512 5.212478 37 H 9.101666 8.418689 9.218636 5.621535 6.806383 38 H 10.990860 9.141546 10.837610 6.998555 8.928220 39 H 9.422082 7.418037 9.465206 4.995644 8.072089 40 H 7.124494 6.528338 7.565120 2.751888 5.623869 41 H 3.367035 5.153630 4.130076 3.169735 4.522754 42 H 3.386796 7.792907 4.663335 6.930433 6.063198 43 H 2.135623 7.880937 3.960679 6.556435 4.572406 44 H 2.822178 5.161154 2.695160 3.633991 2.562047 45 H 4.114050 4.606090 3.796254 2.540245 3.070562 46 H 4.258788 7.390749 6.181442 2.647049 3.061419 47 H 4.432391 8.587006 6.758015 3.887964 2.512298 48 H 3.076402 7.833028 5.641095 3.742179 2.473991 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726897 2.457284 0.000000 39 H 6.291969 4.957419 4.303630 0.000000 40 H 4.747589 4.298184 4.956595 2.472026 0.000000 41 H 8.218914 8.789533 10.064168 7.331631 5.454522 42 H 11.095219 12.212037 13.878325 11.570466 9.507077 43 H 9.719884 11.124396 13.085689 11.528638 9.238317 44 H 5.985304 7.000026 8.945167 8.242354 6.076035 45 H 4.836723 5.447700 7.241253 6.599024 4.561695 46 H 5.816473 6.898905 8.475467 6.380486 4.040454 47 H 5.392982 7.007407 8.908400 7.556028 5.157845 48 H 6.714274 8.125774 9.936614 8.085480 5.700024 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950459 2.518390 0.000000 44 H 4.476365 5.985468 4.539453 0.000000 45 H 4.538415 7.176932 6.087829 1.771895 0.000000 46 H 3.518044 6.435674 6.082396 4.762037 4.411715 47 H 4.911847 6.909049 6.005507 4.906284 4.853274 48 H 3.564007 5.171799 4.573263 4.423873 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774685 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318843 0.0729693 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4648673542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4224106740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000021 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3670 3558. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3659 3509. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 0.000001993 0.000001030 2 9 -0.000000118 0.000002199 0.000001553 3 9 -0.000001802 -0.000000662 -0.000000669 4 8 -0.000000185 0.000000289 -0.000001323 5 7 0.000001262 -0.000001004 0.000000397 6 7 0.000002273 -0.000001253 -0.000000168 7 7 0.000002455 -0.000001598 -0.000000914 8 7 0.000000129 0.000000317 -0.000000099 9 7 0.000001286 -0.000003853 -0.000000569 10 6 0.000001406 -0.000001513 -0.000001270 11 6 0.000002591 -0.000000263 0.000001117 12 6 0.000000864 -0.000000124 0.000000040 13 6 -0.000000858 0.000000236 0.000000464 14 6 -0.000000168 0.000001644 0.000001074 15 6 -0.000002142 0.000001167 0.000000633 16 6 -0.000000213 0.000001258 0.000000857 17 6 0.000000321 0.000001332 0.000000236 18 6 -0.000001002 0.000000785 0.000000365 19 6 -0.000001049 -0.000001858 -0.000002981 20 6 0.000001038 -0.000000479 -0.000000785 21 6 0.000000379 -0.000000634 0.000000233 22 6 0.000000450 -0.000000832 -0.000000043 23 6 -0.000000848 -0.000001477 -0.000001271 24 6 -0.000000414 -0.000001901 -0.000001589 25 6 -0.000000577 -0.000000683 -0.000000891 26 6 0.000000385 -0.000000013 0.000000672 27 6 -0.000001108 -0.000000366 0.000000032 28 6 -0.000000721 -0.000000028 0.000000046 29 6 -0.000000934 0.000001130 0.000000269 30 6 -0.000000236 0.000001539 0.000000067 31 6 -0.000000176 0.000000978 0.000000663 32 1 0.000002134 -0.000002299 -0.000000985 33 1 0.000001577 0.000000124 0.000000052 34 1 -0.000000617 -0.000000884 0.000000531 35 1 -0.000000307 0.000001821 0.000001184 36 1 0.000000578 0.000001394 0.000001112 37 1 0.000000648 0.000000423 0.000000462 38 1 0.000000925 -0.000001147 -0.000000377 39 1 -0.000000773 -0.000002296 -0.000001680 40 1 -0.000001017 -0.000001174 -0.000000488 41 1 -0.000001041 -0.000000597 -0.000000668 42 1 -0.000001107 0.000000710 0.000000188 43 1 -0.000000281 0.000001856 0.000001196 44 1 0.000001519 0.000000913 0.000001035 45 1 0.000001133 0.000000499 0.000000201 46 1 -0.000002082 0.000001034 0.000000201 47 1 -0.000001948 0.000001971 0.000000669 48 1 -0.000001771 0.000001328 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003853 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002092 RMS 0.000000260 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 1.53D-10 DEPred=-8.60D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00147 0.00183 0.00368 0.00426 0.00616 Eigenvalues --- 0.00717 0.00750 0.00909 0.00998 0.01371 Eigenvalues --- 0.01460 0.01515 0.01665 0.01808 0.01876 Eigenvalues --- 0.01942 0.01986 0.02033 0.02093 0.02129 Eigenvalues --- 0.02142 0.02174 0.02188 0.02220 0.02290 Eigenvalues --- 0.02437 0.02495 0.02580 0.02621 0.02715 Eigenvalues --- 0.02831 0.03153 0.03560 0.04149 0.04291 Eigenvalues --- 0.04759 0.05009 0.05128 0.05236 0.05258 Eigenvalues --- 0.05328 0.05627 0.06129 0.06423 0.06522 Eigenvalues --- 0.07208 0.07759 0.08099 0.08547 0.09901 Eigenvalues --- 0.11408 0.11753 0.12003 0.12552 0.13199 Eigenvalues --- 0.13458 0.13716 0.14091 0.14367 0.14624 Eigenvalues --- 0.15091 0.15469 0.15498 0.15796 0.16289 Eigenvalues --- 0.16392 0.17173 0.17521 0.18515 0.19236 Eigenvalues --- 0.19538 0.20367 0.20794 0.21192 0.21366 Eigenvalues --- 0.21564 0.21986 0.22120 0.22567 0.22832 Eigenvalues --- 0.23207 0.23710 0.23816 0.24433 0.24897 Eigenvalues --- 0.26450 0.26750 0.27495 0.28594 0.29440 Eigenvalues --- 0.29889 0.30324 0.31553 0.32347 0.32553 Eigenvalues --- 0.33411 0.34032 0.34198 0.34299 0.34609 Eigenvalues --- 0.34749 0.35218 0.35297 0.35513 0.35560 Eigenvalues --- 0.35595 0.35757 0.35791 0.35911 0.36032 Eigenvalues --- 0.36567 0.36856 0.37196 0.37726 0.38579 Eigenvalues --- 0.39229 0.41011 0.42039 0.42526 0.43160 Eigenvalues --- 0.43395 0.44324 0.45103 0.46014 0.46971 Eigenvalues --- 0.47396 0.48031 0.48491 0.50040 0.50440 Eigenvalues --- 0.50855 0.51859 0.52420 0.53738 0.57632 Eigenvalues --- 0.59615 0.61487 1.23297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-3.35265164D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10065 0.05075 0.22194 0.01565 0.61101 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84123 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00000 0.00001 2.11321 A5 2.25532 0.00000 0.00000 0.00000 0.00000 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00000 0.00000 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15175 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07941 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09278 0.00000 0.00000 0.00000 0.00000 2.09277 A59 2.09855 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 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0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D110 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D117 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D121 3.13174 0.00000 0.00000 0.00000 -0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.217732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928301 6.677976 2 9 0 -2.006140 10.812800 2.835735 3 9 0 2.412805 9.468083 0.000661 4 8 0 1.072942 8.393324 4.472261 5 7 0 1.117119 11.170510 5.083937 6 7 0 2.152926 10.907378 5.912662 7 7 0 2.697897 12.553075 4.460838 8 7 0 -0.511527 7.358187 6.486444 9 7 0 3.790067 4.280697 11.977664 10 6 0 3.071655 11.761004 5.500549 11 6 0 1.462142 12.146974 4.227131 12 6 0 -0.104717 10.396375 5.145724 13 6 0 -0.064385 9.169141 4.193999 14 6 0 -1.365317 8.319915 4.372671 15 6 0 -1.374338 7.104775 3.433964 16 6 0 -1.499576 7.859697 5.800847 17 6 0 -2.209196 7.235890 8.041016 18 6 0 -0.890981 7.007022 7.765562 19 6 0 2.997941 4.743156 11.267741 20 6 0 0.109636 6.428530 8.681397 21 6 0 -0.108242 6.397961 10.064274 22 6 0 0.833012 5.842872 10.916217 23 6 0 2.017511 5.315247 10.389185 24 6 0 2.251085 5.347959 9.010040 25 6 0 1.300351 5.901881 8.167077 26 6 0 0.062929 9.652253 2.751873 27 6 0 1.188417 9.324846 1.997788 28 6 0 1.313923 9.798803 0.702157 29 6 0 0.353919 10.599532 0.106108 30 6 0 -0.774587 10.932293 0.847013 31 6 0 -0.898506 10.457770 2.141545 32 1 0 4.043329 11.818551 5.970414 33 1 0 0.791356 12.526669 3.469964 34 1 0 0.903437 7.945392 5.320768 35 1 0 -2.219728 8.957750 4.136414 36 1 0 -2.757686 7.022368 8.946278 37 1 0 -1.011275 6.825164 10.486089 38 1 0 0.658524 5.824691 11.985783 39 1 0 3.169598 4.939243 8.604699 40 1 0 1.474976 5.923470 7.097890 41 1 0 1.961450 8.704523 2.430863 42 1 0 0.486525 10.952837 -0.909190 43 1 0 -1.557680 11.555705 0.432477 44 1 0 -0.946338 11.045144 4.901509 45 1 0 -0.209528 10.061789 6.178117 46 1 0 -0.495483 6.482381 3.615059 47 1 0 -2.271225 6.503853 3.600365 48 1 0 -1.365538 7.427224 2.390404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904767 0.000000 3 F 8.728030 5.419685 0.000000 4 O 4.648876 4.244152 4.790151 0.000000 5 N 5.472174 3.864856 5.515138 2.844092 0.000000 6 N 5.994962 5.174384 6.090227 3.092182 1.352376 7 N 7.660860 5.272332 5.430620 4.465886 2.190570 8 N 2.553166 5.243653 7.420832 2.763870 4.376451 9 N 9.348776 12.642755 13.124573 8.979283 10.106317 10 C 7.270083 5.812428 5.995026 4.048888 2.083857 11 C 6.606872 3.967995 5.093453 3.781726 1.344113 12 C 4.096397 3.020740 5.802699 2.419224 1.447752 13 C 4.035555 2.883905 4.879541 1.404576 2.488658 14 C 2.848972 2.997884 5.891262 2.441396 3.846333 15 C 3.717711 3.808740 5.631629 2.954251 5.045787 16 C 1.733180 4.215366 7.178843 2.944104 4.280483 17 C 1.717968 6.319056 9.539019 4.984786 5.940532 18 C 2.539573 6.326984 8.790080 4.077335 5.343989 19 C 8.191497 11.531702 12.231697 7.950339 9.115252 20 C 3.986025 7.607239 9.481489 4.743964 6.036813 21 C 4.704242 8.680127 10.819317 6.053699 7.005890 22 C 6.078560 9.902281 11.609792 6.934475 7.904426 23 C 6.760532 10.171896 11.194808 6.736227 7.952388 24 C 6.292495 9.279574 9.908102 5.590502 7.113527 25 C 4.975474 7.967008 8.980295 4.462137 6.107191 26 C 5.265363 2.373805 3.622844 2.358976 2.975726 27 C 6.429420 3.622342 2.346947 2.646523 3.596647 28 C 7.599831 4.074698 1.344996 4.030773 4.595683 29 C 7.843835 3.614723 2.351661 4.944456 5.068261 30 C 6.924216 2.342224 3.608281 4.796056 4.646162 31 C 5.600328 1.354548 4.065421 3.685211 3.637088 32 H 8.071087 6.887222 6.619763 4.774918 3.125461 33 H 6.764355 3.341493 4.901031 4.262444 2.133119 34 H 4.125933 4.781533 5.735879 0.974340 3.240854 35 H 2.849037 2.275653 6.230992 3.357536 4.114445 36 H 2.453815 7.229864 10.617889 6.047318 6.865776 37 H 4.432298 8.684407 11.342555 6.555091 7.252265 38 H 6.777204 10.756629 12.648911 7.951266 8.742058 39 H 7.114944 9.724602 9.752568 5.779592 7.445611 40 H 4.914988 7.361365 7.988395 3.627084 5.631652 41 H 6.571570 4.511156 2.587011 2.248021 3.719246 42 H 8.878002 4.500828 2.596705 5.987905 6.030140 43 H 7.363695 2.555126 4.506594 5.765473 5.379498 44 H 4.130222 2.333363 6.147298 3.360639 2.075296 45 H 3.542384 3.868249 6.737216 2.708957 2.046090 46 H 4.208202 4.652092 5.516922 2.616573 5.170748 47 H 3.467200 4.384285 6.609437 3.938751 5.954792 48 H 4.613293 3.474308 4.914453 3.348680 5.237451 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474963 6.433533 0.000000 9 N 9.131121 11.230661 7.624182 0.000000 10 C 1.320067 1.359437 5.761595 9.920893 0.000000 11 C 2.203360 1.321600 5.650871 11.285756 2.088324 12 C 2.438497 3.602092 3.345685 9.962241 3.475262 13 C 3.300264 4.376347 2.955468 9.966902 4.273122 14 C 4.630828 5.868316 2.474250 10.036392 5.727122 15 C 5.748506 6.879065 3.182183 10.375032 6.761515 16 C 4.758322 6.437562 1.302996 8.884967 6.017186 17 C 6.085871 8.072775 2.305154 7.760253 7.403919 18 C 5.283123 7.386471 1.379655 6.861987 6.590381 19 C 8.209054 10.364304 6.481941 1.159880 9.083839 20 C 5.648097 7.875421 2.463316 5.387405 6.879435 21 C 6.533269 8.783982 3.726331 4.831219 7.726679 22 C 7.240647 9.496133 4.871022 3.508736 8.328582 23 C 7.164462 9.380531 5.079471 2.595287 8.158294 24 C 6.364788 8.532794 4.247538 3.509174 7.356427 25 C 5.555562 7.741300 2.868494 4.831924 6.676617 26 C 3.991743 4.275323 4.420380 11.307537 4.588516 27 C 4.331388 4.332044 5.187059 11.480850 4.663773 28 C 5.392794 4.860976 6.538107 12.795227 5.473977 29 C 6.086646 5.317352 7.208606 13.880512 6.151024 30 C 5.850791 5.267335 6.681812 13.746679 6.093910 31 C 4.871828 4.764823 5.351197 12.525501 5.361296 32 H 2.099333 2.151403 6.395924 9.642117 1.080850 33 H 3.231524 2.148821 6.124529 12.221672 3.147901 34 H 3.268780 5.018995 1.925028 8.128769 4.392310 35 H 5.106487 6.100381 3.316503 10.930584 6.141484 36 H 6.957746 8.970578 3.347953 7.718752 8.264922 37 H 6.898759 9.103328 4.065837 5.634890 8.117170 38 H 8.059141 10.298301 5.827810 3.491496 9.117087 39 H 6.625657 8.681274 4.887635 3.492214 7.495450 40 H 5.167565 7.238871 2.525564 5.645400 6.259209 41 H 4.124580 4.412993 4.937202 10.679676 4.471868 42 H 7.022579 6.023962 8.283297 14.882937 6.958504 43 H 6.649913 5.944104 7.440706 14.656584 6.867185 44 H 3.262951 3.968438 4.036674 10.874891 4.124993 45 H 2.523227 4.196269 2.737833 9.113315 3.756673 46 H 5.645675 6.911320 3.002023 9.651244 6.644050 47 H 6.656640 7.875638 3.486528 10.576428 7.732703 48 H 6.074319 6.860943 4.184691 11.331215 6.938539 11 12 13 14 15 11 C 0.000000 12 C 2.522589 0.000000 13 C 3.346472 1.553548 0.000000 14 C 4.760472 2.549198 1.563820 0.000000 15 C 5.839392 3.921313 2.560319 1.535518 0.000000 16 C 5.443262 2.968089 2.521186 1.506490 2.487514 17 C 7.221024 4.774957 4.810116 3.917141 4.683920 18 C 6.669092 4.355396 4.256065 3.668841 4.359579 19 C 10.331766 8.891820 8.888477 8.909165 9.276968 20 C 7.373625 5.318902 5.260986 4.931322 5.495001 21 C 8.342032 6.338727 6.491648 6.137466 6.787017 22 C 9.213109 7.410285 7.553649 7.333920 7.902462 23 C 9.216932 7.603656 7.587300 7.527947 7.942427 24 C 8.350165 6.780062 6.569406 6.589088 6.879151 25 C 7.385833 5.594932 5.321921 5.229741 5.568058 26 C 3.218356 2.512439 1.526215 2.538109 3.003436 27 C 3.606841 3.567895 2.533199 3.629258 3.682258 28 C 4.238080 4.702651 3.806464 4.778923 4.684795 29 C 4.539335 5.064519 4.351074 5.133808 5.125898 30 C 4.231265 4.383475 3.849078 4.427612 4.658531 31 C 3.574316 3.107887 2.562984 3.125102 3.624823 32 H 3.132000 4.461949 5.200802 6.636768 7.616061 33 H 1.080474 2.854693 3.539705 4.812785 5.838532 34 H 4.377383 2.655999 1.924539 2.487247 3.074886 35 H 4.871914 2.749841 2.166450 1.092095 2.154446 36 H 8.144868 5.732920 5.869128 4.953807 5.683841 37 H 8.579861 6.488058 6.780947 6.303452 7.066998 38 H 10.040605 8.262520 8.509986 8.263265 8.882835 39 H 8.604063 7.243337 6.914113 7.064308 7.216188 40 H 6.853716 5.129646 4.619156 4.608365 4.789408 41 H 3.914889 3.808134 2.725532 3.871165 3.833130 42 H 5.362796 6.109108 5.433931 6.185438 6.093716 43 H 4.885522 5.066542 4.698368 5.102202 5.371528 44 H 2.733056 1.090353 2.190388 2.807506 4.226509 45 H 3.308901 1.090306 2.180508 2.762175 4.198939 46 H 6.024495 4.220780 2.782031 2.169589 1.092042 47 H 6.795269 4.715254 3.510884 2.171452 1.092338 48 H 5.800463 4.242324 2.824929 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613605 5.702111 0.000000 20 C 3.596578 2.537499 1.474666 4.227525 0.000000 21 C 4.716916 3.034750 2.503540 3.719555 1.400270 22 C 5.972903 4.411612 3.775451 2.453541 2.420887 23 C 6.316405 5.202675 4.266711 1.435407 2.792119 24 C 5.538521 4.939373 3.764810 2.453731 2.421042 25 C 4.155922 3.756647 2.486863 3.720023 1.399888 26 C 3.866642 6.243108 5.748415 10.258341 6.749357 27 C 4.882133 7.240726 6.554649 10.497537 7.363629 28 C 6.137796 8.534620 7.908687 11.833303 8.745130 29 C 6.585756 8.991463 8.551207 12.879055 9.538999 30 C 5.874259 8.214327 7.955352 12.693659 9.079829 31 C 4.527887 6.848516 6.598279 11.451051 7.747308 32 H 6.813595 8.023855 7.121853 8.900322 7.202478 33 H 5.697544 7.608559 7.193673 11.236433 8.050532 34 H 2.451997 4.194237 3.174507 7.071616 3.771580 35 H 2.120065 4.267414 4.329160 9.789929 5.699102 36 H 3.489656 1.079783 2.208826 6.611448 2.940126 37 H 4.822883 2.753561 2.729251 4.584708 2.161175 38 H 6.859453 5.077056 4.648563 2.675476 3.403656 39 H 6.179953 5.875692 4.633375 2.675764 3.404001 40 H 3.778791 4.023066 2.686564 4.593498 2.150984 41 H 4.904000 7.143177 6.283063 9.739464 6.904964 42 H 7.650928 10.059263 9.629034 13.897661 10.610878 43 H 6.517917 8.773547 8.655006 13.585560 9.854569 44 H 3.355883 5.095266 4.950990 9.787815 6.059353 45 H 2.579877 3.931255 3.509410 8.029943 4.423668 46 H 2.771799 4.805588 4.202183 8.590254 5.102631 47 H 2.697383 4.501012 4.416687 9.468518 5.611689 48 H 3.440366 5.716448 5.412402 10.249452 6.538357 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005681 9.042176 8.997697 7.904406 6.702309 27 C 8.678489 9.580648 9.337013 8.131209 7.056156 28 C 10.061685 10.963927 10.697468 9.471494 8.420880 29 C 10.818127 11.820060 11.680448 10.509913 9.377787 30 C 10.293789 11.396291 11.419285 10.342848 9.121061 31 C 8.937349 10.064309 10.147525 9.121750 7.867537 32 H 7.961032 8.394990 8.119263 7.370212 6.881587 33 H 9.047390 10.006077 10.068946 9.184614 8.136938 34 H 5.091060 5.977843 5.817876 4.708880 3.526323 35 H 6.793410 8.061478 8.385653 7.534653 6.162430 36 H 2.942678 4.262040 5.272452 5.281619 4.281392 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146804 1.083858 2.157662 3.408602 3.873038 39 H 3.873300 3.408708 2.157098 1.083982 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238496 9.025722 8.650157 7.391616 6.418411 42 H 11.896115 12.886894 12.719261 11.529070 10.418881 43 H 11.021556 12.176234 12.282562 11.252439 9.997905 44 H 6.996632 8.149015 8.469399 7.717608 6.493436 45 H 5.341920 6.429288 6.724764 6.024500 4.851858 46 H 6.461382 7.448542 7.318888 6.159251 4.927765 47 H 6.817025 7.974640 8.117519 7.145066 5.828670 48 H 7.844007 8.946132 8.937894 7.824505 6.542445 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428923 1.384937 0.000000 30 C 2.443036 2.785957 2.380685 1.390394 0.000000 31 C 1.394888 2.378956 2.720463 2.394090 1.384320 32 H 5.558367 5.490978 6.267661 7.034760 7.088513 33 H 3.050988 3.546355 3.921108 3.901376 3.445879 34 H 3.196725 3.609196 4.993515 5.876998 5.634876 35 H 2.758589 4.040289 4.998818 5.055935 4.099684 36 H 7.296768 8.315927 9.604797 10.031291 9.209684 37 H 8.304484 9.118021 10.486868 11.128954 10.480283 38 H 10.013495 10.596788 11.980957 12.806974 12.337488 39 H 8.131386 8.173729 9.460920 10.592118 10.566690 40 H 5.897929 6.136979 7.479943 8.485714 8.319995 41 H 2.146071 1.081635 2.145965 3.402897 3.867485 42 H 3.908238 3.404927 2.147747 1.083161 2.162192 43 H 3.410146 3.868848 3.377209 2.162173 1.083382 44 H 2.753126 3.993520 4.929169 4.988497 4.059701 45 H 3.461373 4.469059 5.690009 6.121759 5.431182 46 H 3.332417 3.678408 4.770492 5.475870 5.248018 47 H 4.010067 4.742929 5.666532 5.989641 5.425122 48 H 2.668694 3.205901 3.956523 4.270606 3.875150 31 32 33 34 35 31 C 0.000000 32 H 6.397945 0.000000 33 H 2.983399 4.162813 0.000000 34 H 4.434692 5.028153 4.942280 0.000000 35 H 2.824038 7.125562 4.716775 3.490233 0.000000 36 H 7.846205 8.838153 8.537156 5.234512 5.212475 37 H 9.101646 8.418685 9.218604 5.621528 6.806369 38 H 10.990851 9.141550 10.837589 6.998556 8.928214 39 H 9.422100 7.418069 9.465230 4.995660 8.072100 40 H 7.124511 6.528371 7.565146 2.751907 5.623881 41 H 3.367036 5.153622 4.130091 3.169735 4.522752 42 H 3.386796 7.792898 4.663352 6.930433 6.063192 43 H 2.135623 7.880935 3.960690 6.556435 4.572398 44 H 2.822179 5.161153 2.695147 3.633994 2.562051 45 H 4.114050 4.606099 3.796248 2.540251 3.070563 46 H 4.258801 7.390752 6.181458 2.647040 3.061419 47 H 4.432378 8.587010 6.758011 3.887969 2.512292 48 H 3.076404 7.833011 5.641097 3.742161 2.474005 36 37 38 39 40 36 H 0.000000 37 H 2.336634 0.000000 38 H 4.726893 2.457287 0.000000 39 H 6.291961 4.957421 4.303631 0.000000 40 H 4.747583 4.298185 4.956597 2.472027 0.000000 41 H 8.218912 8.789525 10.064171 7.331657 5.454544 42 H 11.095212 12.212022 13.878321 11.570491 9.507097 43 H 9.719874 11.124374 13.085678 11.528657 9.238333 44 H 5.985304 7.000000 8.945148 8.242365 6.076052 45 H 4.836724 5.447675 7.241236 6.599035 4.561713 46 H 5.816446 6.898884 8.475454 6.380485 4.040446 47 H 5.392985 7.007419 8.908420 7.556052 5.157863 48 H 6.714273 8.125767 9.936611 8.085478 5.700019 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518392 0.000000 44 H 4.476364 5.985469 4.539455 0.000000 45 H 4.538417 7.176933 6.087830 1.771894 0.000000 46 H 3.518061 6.435692 6.082409 4.762040 4.411711 47 H 4.911845 6.909032 6.005486 4.906284 4.853278 48 H 3.563983 5.171789 4.573265 4.423881 4.756475 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318847 0.0729693 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4649547218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4224980491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000010 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3063 812. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2430 614. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 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 0.000000109 0.000001970 0.000001275 2 9 0.000000433 0.000001753 0.000001176 3 9 -0.000001520 -0.000000609 -0.000000739 4 8 -0.000000334 -0.000000460 -0.000000390 5 7 0.000001740 -0.000000230 0.000000024 6 7 0.000001398 -0.000001260 -0.000000449 7 7 0.000002304 -0.000001348 -0.000000428 8 7 -0.000000448 0.000000510 0.000000447 9 7 -0.000000157 -0.000003053 -0.000002179 10 6 0.000002103 -0.000001718 -0.000000614 11 6 0.000001495 -0.000000777 -0.000000205 12 6 0.000001249 0.000000649 0.000000408 13 6 -0.000000029 0.000000416 0.000000305 14 6 -0.000000500 0.000001165 0.000000619 15 6 -0.000001716 0.000001305 0.000000504 16 6 -0.000000305 0.000000979 0.000000627 17 6 0.000000180 0.000001330 0.000000932 18 6 0.000000081 0.000000340 0.000000055 19 6 0.000000153 -0.000002542 -0.000001156 20 6 -0.000000249 -0.000000303 -0.000000022 21 6 0.000000480 -0.000000277 -0.000000107 22 6 0.000000383 -0.000001069 -0.000000555 23 6 -0.000000131 -0.000001781 -0.000001180 24 6 -0.000000499 -0.000001572 -0.000001365 25 6 -0.000000450 -0.000000990 -0.000000762 26 6 -0.000000406 0.000000557 0.000000239 27 6 -0.000000769 -0.000000021 -0.000000271 28 6 -0.000001210 -0.000000067 -0.000000083 29 6 -0.000000917 0.000000659 0.000000252 30 6 -0.000000254 0.000001403 0.000000759 31 6 -0.000000235 0.000001384 0.000000841 32 1 0.000002278 -0.000002424 -0.000001001 33 1 0.000001877 -0.000000136 0.000000445 34 1 -0.000000461 -0.000000296 -0.000000264 35 1 -0.000000312 0.000001889 0.000001047 36 1 0.000000445 0.000001541 0.000001065 37 1 0.000001001 0.000000090 0.000000290 38 1 0.000000921 -0.000001115 -0.000000516 39 1 -0.000001054 -0.000002241 -0.000001627 40 1 -0.000000961 -0.000000917 -0.000000864 41 1 -0.000001144 -0.000000606 -0.000000680 42 1 -0.000001017 0.000000778 0.000000235 43 1 -0.000000073 0.000001893 0.000001170 44 1 0.000001370 0.000000842 0.000000895 45 1 0.000001231 0.000000138 0.000000444 46 1 -0.000002073 0.000000778 0.000000025 47 1 -0.000002032 0.000001909 0.000000807 48 1 -0.000001975 0.000001536 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000299 RMS 0.000000091 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -2.29D-10 DEPred=-5.22D-11 R= 4.38D+00 Trust test= 4.38D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00071 0.00243 0.00417 0.00466 Eigenvalues --- 0.00548 0.00598 0.00976 0.01226 0.01298 Eigenvalues --- 0.01364 0.01495 0.01609 0.01762 0.01794 Eigenvalues --- 0.01864 0.01939 0.01991 0.02046 0.02096 Eigenvalues --- 0.02111 0.02172 0.02201 0.02222 0.02266 Eigenvalues --- 0.02386 0.02562 0.02655 0.02736 0.02913 Eigenvalues --- 0.03019 0.03083 0.03365 0.03999 0.04231 Eigenvalues --- 0.04615 0.04699 0.05075 0.05141 0.05280 Eigenvalues --- 0.05379 0.05681 0.05930 0.06624 0.06723 Eigenvalues --- 0.07233 0.07467 0.08279 0.08735 0.09632 Eigenvalues --- 0.10388 0.11482 0.12273 0.12472 0.13068 Eigenvalues --- 0.13411 0.13661 0.13815 0.14028 0.14569 Eigenvalues --- 0.15124 0.15381 0.15683 0.15805 0.16083 Eigenvalues --- 0.16637 0.16968 0.17590 0.18078 0.18926 Eigenvalues --- 0.19465 0.19937 0.20233 0.20954 0.21258 Eigenvalues --- 0.21511 0.21779 0.22094 0.22655 0.22834 Eigenvalues --- 0.23338 0.23494 0.24017 0.24265 0.24866 Eigenvalues --- 0.26077 0.26962 0.27909 0.28826 0.29313 Eigenvalues --- 0.29720 0.30195 0.31650 0.32540 0.32890 Eigenvalues --- 0.33606 0.33819 0.34161 0.34205 0.34514 Eigenvalues --- 0.34878 0.35095 0.35345 0.35364 0.35539 Eigenvalues --- 0.35593 0.35684 0.35788 0.35882 0.36016 Eigenvalues --- 0.36449 0.36773 0.37371 0.37903 0.38176 Eigenvalues --- 0.38527 0.40118 0.41350 0.42581 0.42777 Eigenvalues --- 0.43479 0.44419 0.45277 0.45787 0.46790 Eigenvalues --- 0.46905 0.48115 0.48438 0.49299 0.50313 Eigenvalues --- 0.51205 0.51665 0.52852 0.53437 0.57228 Eigenvalues --- 0.58620 0.62599 1.24235 Eigenvalue 1 is 3.15D-06 Eigenvector: D19 D18 D73 D74 D12 1 -0.31755 -0.28555 -0.25410 -0.24019 0.22912 D17 D13 D75 D63 D76 1 -0.22827 0.21414 -0.18891 -0.18695 -0.17501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-5.68906808D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.92398 0.37655 0.36760 -0.64138 -0.02675 Iteration 1 RMS(Cart)= 0.00016215 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55973 R4 2.54167 0.00000 0.00000 -0.00001 -0.00001 2.54167 R5 2.65426 0.00000 0.00000 -0.00001 -0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 0.00001 0.00001 2.55563 R8 2.54000 0.00000 0.00000 0.00001 0.00001 2.54001 R9 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00001 0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 -0.00001 0.00000 2.06046 R20 2.06038 0.00000 0.00000 -0.00001 -0.00001 2.06037 R21 2.95519 0.00000 0.00000 -0.00001 -0.00001 2.95518 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06376 0.00000 0.00000 0.00000 -0.00001 2.06375 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78671 R32 2.71253 0.00000 0.00000 0.00001 0.00001 2.71253 R33 2.64613 0.00000 0.00000 0.00001 0.00001 2.64614 R34 2.64541 0.00000 0.00000 -0.00001 -0.00001 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00002 0.00001 2.64508 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00001 0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61784 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 -0.00001 -0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04729 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 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0.00001 0.00001 0.00070 D123 -0.00874 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000896 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-8.251904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992839 7.928224 6.677951 2 9 0 -2.006109 10.812850 2.835800 3 9 0 2.412653 9.467920 0.000536 4 8 0 1.072976 8.393359 4.472257 5 7 0 1.117243 11.170527 5.083850 6 7 0 2.153069 10.907433 5.912574 7 7 0 2.697954 12.553200 4.460792 8 7 0 -0.511480 7.358250 6.486476 9 7 0 3.789981 4.280658 11.977793 10 6 0 3.071762 11.761095 5.500458 11 6 0 1.462221 12.147041 4.227076 12 6 0 -0.104624 10.396439 5.145703 13 6 0 -0.064348 9.169177 4.194007 14 6 0 -1.365290 8.319980 4.372709 15 6 0 -1.374343 7.104848 3.434002 16 6 0 -1.499534 7.859744 5.800875 17 6 0 -2.209195 7.235812 8.040992 18 6 0 -0.890959 7.007022 7.765573 19 6 0 2.997861 4.743073 11.267830 20 6 0 0.109638 6.428510 8.681416 21 6 0 -0.108382 6.397708 10.064272 22 6 0 0.832827 5.842576 10.916238 23 6 0 2.017451 5.315169 10.389248 24 6 0 2.251176 5.348132 9.010138 25 6 0 1.300465 5.902069 8.167153 26 6 0 0.062923 9.652249 2.751860 27 6 0 1.188349 9.324758 1.997720 28 6 0 1.313818 9.798694 0.702075 29 6 0 0.353812 10.599449 0.106063 30 6 0 -0.774655 10.932255 0.847009 31 6 0 -0.898525 10.457767 2.141554 32 1 0 4.043444 11.818661 5.970305 33 1 0 0.791410 12.526742 3.469924 34 1 0 0.903482 7.945462 5.320786 35 1 0 -2.219695 8.957826 4.136467 36 1 0 -2.757705 7.022212 8.946224 37 1 0 -1.011501 6.824756 10.486061 38 1 0 0.658230 5.824217 11.985783 39 1 0 3.169803 4.939624 8.604846 40 1 0 1.475214 5.923854 7.097993 41 1 0 1.961365 8.704402 2.430786 42 1 0 0.486385 10.952730 -0.909247 43 1 0 -1.557752 11.555682 0.432509 44 1 0 -0.946227 11.045217 4.901461 45 1 0 -0.209432 10.061945 6.178122 46 1 0 -0.495437 6.482497 3.615008 47 1 0 -2.271186 6.503886 3.600485 48 1 0 -1.365654 7.427305 2.390445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904776 0.000000 3 F 8.727994 5.419688 0.000000 4 O 4.648903 4.244137 4.790167 0.000000 5 N 5.472337 3.864841 5.515164 2.844058 0.000000 6 N 5.995154 5.174384 6.090301 3.092197 1.352382 7 N 7.661027 5.272346 5.430859 4.465978 2.190578 8 N 2.553170 5.243626 7.420827 2.763880 4.376478 9 N 9.348781 12.642793 13.124762 8.979393 10.106447 10 C 7.270267 5.812431 5.995183 4.048948 2.083860 11 C 6.607025 3.968001 5.093589 3.781766 1.344118 12 C 4.096542 3.020711 5.802720 2.419214 1.447756 13 C 4.035592 2.883890 4.879547 1.404572 2.488650 14 C 2.848953 2.997855 5.891223 2.441401 3.846337 15 C 3.717618 3.808707 5.631530 2.954253 5.045766 16 C 1.733180 4.215343 7.178813 2.944110 4.280530 17 C 1.717968 6.319056 9.539010 4.984820 5.940696 18 C 2.539574 6.326969 8.790088 4.077364 5.344089 19 C 8.191500 11.531741 12.231866 7.950446 9.115399 20 C 3.986023 7.607237 9.481538 4.744014 6.036926 21 C 4.704226 8.680187 10.819454 6.053830 7.006180 22 C 6.078546 9.902357 11.609975 6.934628 7.904727 23 C 6.760532 10.171928 11.194948 6.736325 7.952537 24 C 6.292508 9.279551 9.908160 5.590521 7.113495 25 C 4.975489 7.966964 8.980305 4.462122 6.107125 26 C 5.265371 2.373802 3.622843 2.358978 2.975725 27 C 6.429402 3.622342 2.346946 2.646535 3.596682 28 C 7.599806 4.074704 1.344993 4.030787 4.595707 29 C 7.843803 3.614725 2.351663 4.944460 5.068267 30 C 6.924192 2.342227 3.608286 4.796056 4.646168 31 C 5.600325 1.354550 4.065421 3.685210 3.637095 32 H 8.071279 6.887225 6.619939 4.774988 3.125464 33 H 6.764492 3.341505 4.901170 4.262488 2.133130 34 H 4.125956 4.781504 5.735898 0.974341 3.240814 35 H 2.849030 2.275625 6.230952 3.357539 4.114456 36 H 2.453814 7.229876 10.617881 6.047358 6.865979 37 H 4.432273 8.684505 11.342723 6.555257 7.252666 38 H 6.777185 10.756736 12.649139 7.951452 8.742449 39 H 7.114971 9.724543 9.752583 5.779555 7.445439 40 H 4.915021 7.361262 7.988309 3.626947 5.631385 41 H 6.571530 4.511146 2.587032 2.248018 3.719283 42 H 8.877962 4.500830 2.596704 5.987909 6.030144 43 H 7.363659 2.555119 4.506603 5.765464 5.379491 44 H 4.130397 2.333303 6.147276 3.360617 2.075302 45 H 3.542591 3.868207 6.737267 2.709008 2.046082 46 H 4.208178 4.652016 5.516715 2.616523 5.170673 47 H 3.467034 4.384310 6.609347 3.938720 5.954777 48 H 4.613173 3.474253 4.914405 3.348750 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261221 0.000000 8 N 4.475030 6.433613 0.000000 9 N 9.131293 11.230885 7.624218 0.000000 10 C 1.320065 1.359437 5.761675 9.921120 0.000000 11 C 2.203362 1.321599 5.650921 11.285923 2.088320 12 C 2.438521 3.602106 3.345713 9.962338 3.475279 13 C 3.300295 4.376425 2.955469 9.966985 4.273176 14 C 4.630869 5.868378 2.474253 10.036446 5.727173 15 C 5.748531 6.879131 3.182192 10.375098 6.761562 16 C 4.758403 6.437644 1.302995 8.884996 6.017270 17 C 6.086076 8.072953 2.305156 7.760247 7.404120 18 C 5.283268 7.386607 1.379657 6.862001 6.590531 19 C 8.209250 10.364546 6.481973 1.159883 9.084089 20 C 5.648261 7.875588 2.463324 5.387420 6.879617 21 C 6.533635 8.784338 3.726359 4.831221 7.727071 22 C 7.241028 9.496524 4.871060 3.508738 8.329008 23 C 7.164665 9.380766 5.079498 2.595294 8.158541 24 C 6.364774 8.532829 4.247553 3.509188 7.356446 25 C 5.555513 7.741294 2.868498 4.831940 6.676596 26 C 3.991780 4.275436 4.420376 11.307642 4.588587 27 C 4.331470 4.332259 5.187052 11.480997 4.663921 28 C 5.392860 4.861181 6.538102 12.795386 5.474108 29 C 6.086687 5.317500 7.208591 13.880647 6.151112 30 C 5.850823 5.267438 6.681793 13.746781 6.093971 31 C 4.871860 4.764910 5.351183 12.525588 5.361351 32 H 2.099330 2.151400 6.396017 9.642387 1.080850 33 H 3.231534 2.148820 6.124575 12.221831 3.147902 34 H 3.268785 5.019061 1.925038 8.128863 4.392354 35 H 5.106525 6.100425 3.316502 10.930622 6.141523 36 H 6.957994 8.970794 3.347955 7.718725 8.265167 37 H 6.899242 9.103790 4.065872 5.634885 8.117679 38 H 8.059622 10.298796 5.827852 3.491490 9.117626 39 H 6.625468 8.681150 4.887646 3.492224 7.495285 40 H 5.167279 7.238657 2.525549 5.645413 6.258951 41 H 4.124675 4.413245 4.937177 10.679826 4.472051 42 H 7.022615 6.024106 8.283281 14.883080 6.958588 43 H 6.649927 5.944169 7.440674 14.656664 6.867220 44 H 3.262970 3.968408 4.036707 10.874989 4.124987 45 H 2.523248 4.196245 2.737933 9.113438 3.756670 46 H 5.645658 6.911334 3.002087 9.651376 6.644051 47 H 6.656652 7.875702 3.486467 10.576378 7.732738 48 H 6.074381 6.861053 4.184717 11.331337 6.938629 11 12 13 14 15 11 C 0.000000 12 C 2.522595 0.000000 13 C 3.346518 1.553550 0.000000 14 C 4.760507 2.549211 1.563816 0.000000 15 C 5.839416 3.921310 2.560303 1.535513 0.000000 16 C 5.443322 2.968138 2.521190 1.506485 2.487494 17 C 7.221179 4.775090 4.810152 3.917129 4.683854 18 C 6.669199 4.355478 4.256087 3.668838 4.359557 19 C 10.331949 8.891929 8.888560 8.909212 9.277016 20 C 7.373753 5.318988 5.261023 4.931332 5.494997 21 C 8.342331 6.338942 6.491763 6.137495 6.786986 22 C 9.213431 7.410504 7.553780 7.333964 7.902455 23 C 9.217111 7.603767 7.587376 7.527986 7.942460 24 C 8.350167 6.780048 6.569410 6.589116 6.879224 25 C 7.385800 5.594890 5.321898 5.229756 5.568123 26 C 3.218429 2.512443 1.526219 2.538086 3.003382 27 C 3.606982 3.567923 2.533206 3.629218 3.682159 28 C 4.238206 4.702670 3.806471 4.778888 4.684703 29 C 4.539423 5.064519 4.351072 5.133767 5.125811 30 C 4.231332 4.383470 3.849075 4.427571 4.658455 31 C 3.574378 3.107885 2.562983 3.125068 3.624761 32 H 3.131995 4.461967 5.200861 6.636828 7.616120 33 H 1.080480 2.854698 3.539754 4.812818 5.838554 34 H 4.377403 2.655977 1.924526 2.487255 3.074910 35 H 4.871942 2.749853 2.166449 1.092092 2.154438 36 H 8.145060 5.733080 5.869173 4.953792 5.683758 37 H 8.580263 6.488357 6.781102 6.303486 7.066940 38 H 10.041019 8.262800 8.510150 8.263315 8.882811 39 H 8.603928 7.243229 6.914069 7.064337 7.216307 40 H 6.853495 5.129458 4.619038 4.608368 4.789525 41 H 3.915043 3.808158 2.725523 3.871108 3.833010 42 H 5.362877 6.109105 5.433928 6.185396 6.093629 43 H 4.885559 5.066520 4.698354 5.102154 5.371454 44 H 2.733027 1.090350 2.190372 2.807509 4.226491 45 H 3.308872 1.090303 2.180549 2.762239 4.199004 46 H 6.024460 4.220746 2.781965 2.169585 1.092044 47 H 6.795303 4.715258 3.510866 2.171446 1.092336 48 H 5.800518 4.242334 2.824952 2.173992 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431262 0.000000 18 C 2.226553 1.365996 0.000000 19 C 7.734844 6.613597 5.702122 0.000000 20 C 3.596579 2.537491 1.474666 4.227537 0.000000 21 C 4.716928 3.034715 2.503539 3.719559 1.400276 22 C 5.972924 4.411580 3.775456 2.453548 2.420899 23 C 6.316424 5.202663 4.266719 1.435411 2.792126 24 C 5.538537 4.939380 3.764820 2.453734 2.421045 25 C 4.155931 3.756660 2.486871 3.720031 1.399884 26 C 3.866631 6.243124 5.748428 10.258441 6.749393 27 C 4.882107 7.240728 6.554658 10.497672 7.363672 28 C 6.137771 8.534617 7.908696 11.833448 8.745174 29 C 6.585724 8.991450 8.551204 12.879177 9.539027 30 C 5.874228 8.214316 7.955344 12.693753 9.079847 31 C 4.527865 6.848520 6.598279 11.451134 7.747329 32 H 6.813687 8.024073 7.122021 8.900616 7.202686 33 H 5.697598 7.608695 7.193766 11.236604 8.050645 34 H 2.452003 4.194267 3.174535 7.071709 3.771627 35 H 2.120063 4.267407 4.329155 9.789963 5.699105 36 H 3.489652 1.079784 2.208825 6.611420 2.940112 37 H 4.822898 2.753507 2.729250 4.584708 2.161182 38 H 6.859476 5.077017 4.648569 2.675482 3.403670 39 H 6.179973 5.875714 4.633390 2.675758 3.404005 40 H 3.778798 4.023101 2.686576 4.593500 2.150977 41 H 4.903954 7.143160 6.283057 9.739600 6.904995 42 H 7.650893 10.059245 9.629028 13.897790 10.610906 43 H 6.517875 8.773521 8.654983 13.585634 9.854570 44 H 3.355940 5.095420 4.951081 9.787927 6.059446 45 H 2.579994 3.931458 3.509562 8.030084 4.423814 46 H 2.771828 4.805599 4.202231 8.590367 5.102697 47 H 2.697316 4.500851 4.416575 9.468448 5.611583 48 H 3.440343 5.716373 5.412391 10.249553 6.538379 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399718 0.000000 24 C 2.789323 2.426810 1.399164 0.000000 25 C 2.414450 2.789211 2.407536 1.386117 0.000000 26 C 8.005794 9.042313 8.997785 7.904423 6.702294 27 C 8.678617 9.580812 9.337128 8.131246 7.056151 28 C 10.061813 10.964094 10.697589 9.471539 8.420882 29 C 10.818234 11.820203 11.680549 10.509942 9.377777 30 C 10.293880 11.396412 11.419362 10.342860 9.121041 31 C 8.937442 10.064425 10.147595 9.121756 7.867514 32 H 7.961467 8.395470 8.119551 7.370247 6.881579 33 H 9.047657 10.006367 10.069111 9.184624 8.136915 34 H 5.091176 5.977977 5.817962 4.708898 3.526309 35 H 6.793432 8.061512 8.385680 7.534669 6.162435 36 H 2.942609 4.261973 5.272421 5.281620 4.281403 37 H 1.084389 2.133372 3.385672 3.873477 3.402039 38 H 2.146810 1.083858 2.157669 3.408607 3.873044 39 H 3.873297 3.408711 2.157091 1.083981 2.147626 40 H 3.395751 3.872759 3.390705 2.142398 1.083565 41 H 8.238616 9.025882 8.650270 7.391644 6.418393 42 H 11.896221 12.887040 12.719365 11.529102 10.418874 43 H 11.021625 12.176331 12.282619 11.252436 9.997872 44 H 6.996852 8.149236 8.469512 7.717602 6.493407 45 H 5.342190 6.429551 6.724914 6.024527 4.851865 46 H 6.461424 7.448607 7.318988 6.159390 4.927898 47 H 6.816857 7.974489 8.117436 7.145059 5.828665 48 H 7.844006 8.946164 8.937974 7.824625 6.542545 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405786 1.385299 0.000000 29 C 2.825253 2.428921 1.384937 0.000000 30 C 2.443033 2.785959 2.380690 1.390396 0.000000 31 C 1.394889 2.378958 2.720466 2.394086 1.384315 32 H 5.558442 5.491134 6.267804 7.034856 7.088579 33 H 3.051069 3.546498 3.921242 3.901476 3.445959 34 H 3.196723 3.609207 4.993529 5.876999 5.634869 35 H 2.758569 4.040253 4.998783 5.055891 4.099640 36 H 7.296792 8.315934 9.604798 10.031282 9.209680 37 H 8.304635 9.118184 10.487030 11.129095 10.480409 38 H 10.013668 10.596992 11.981166 12.807158 12.337646 39 H 8.131358 8.173719 9.460921 10.592108 10.566665 40 H 5.897827 6.136875 7.479853 8.485625 8.319903 41 H 2.146062 1.081638 2.145980 3.402906 3.867490 42 H 3.908232 3.404923 2.147743 1.083160 2.162193 43 H 3.410137 3.868847 3.377216 2.162181 1.083380 44 H 2.753094 3.993508 4.929145 4.988453 4.059653 45 H 3.461401 4.469116 5.690051 6.121770 5.431177 46 H 3.332284 3.678207 4.770299 5.475694 5.247869 47 H 4.010039 4.742843 5.666462 5.989594 5.425098 48 H 2.668675 3.205853 3.956470 4.270535 3.875068 31 32 33 34 35 31 C 0.000000 32 H 6.398002 0.000000 33 H 2.983472 4.162812 0.000000 34 H 4.434684 5.028211 4.942304 0.000000 35 H 2.824003 7.125605 4.716800 3.490233 0.000000 36 H 7.846217 8.838418 8.537325 5.234547 5.212467 37 H 9.101776 8.419240 9.218965 5.621673 6.806399 38 H 10.991002 9.142156 10.837963 6.998716 8.928255 39 H 9.422067 7.417897 9.465122 4.995631 8.072115 40 H 7.124415 6.528111 7.564959 2.751771 5.623875 41 H 3.367033 5.153819 4.130240 3.169733 4.522702 42 H 3.386790 7.792992 4.663442 6.930435 6.063146 43 H 2.135610 7.880973 3.960734 6.556417 4.572344 44 H 2.822138 5.161149 2.695107 3.633970 2.562058 45 H 4.114051 4.606104 3.796215 2.540295 3.070602 46 H 4.258676 7.390771 6.181417 2.647058 3.061411 47 H 4.432364 8.587050 6.758057 3.887942 2.512319 48 H 3.076338 7.833118 5.641140 3.742240 2.473959 36 37 38 39 40 36 H 0.000000 37 H 2.336518 0.000000 38 H 4.726809 2.457285 0.000000 39 H 6.291983 4.957418 4.303631 0.000000 40 H 4.747625 4.298183 4.956600 2.472033 0.000000 41 H 8.218900 8.789679 10.064373 7.331637 5.454413 42 H 11.095197 12.212161 13.878508 11.570486 9.507012 43 H 9.719854 11.124475 13.085810 11.528620 9.238238 44 H 5.985492 7.000308 8.945432 8.242271 6.075894 45 H 4.836947 5.448031 7.241554 6.598968 4.561577 46 H 5.816443 6.898900 8.475503 6.380667 4.040634 47 H 5.392800 7.007205 8.908236 7.556117 5.157956 48 H 6.714175 8.125730 9.936625 8.085648 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287932 0.000000 43 H 4.950463 2.518404 0.000000 44 H 4.476354 5.985421 4.539391 0.000000 45 H 4.538481 7.176940 6.087799 1.771879 0.000000 46 H 3.517829 6.435514 6.082271 4.761994 4.411779 47 H 4.911716 6.908986 6.005472 4.906296 4.853331 48 H 3.563939 5.171715 4.573172 4.423846 4.756540 46 47 48 46 H 0.000000 47 H 1.775937 0.000000 48 H 1.774682 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318838 0.0729679 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4537100859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4112537927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000157 -0.000050 0.000054 Rot= 1.000000 0.000002 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3665 3567. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3662 3572. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775726 A.U. after 5 cycles NFock= 5 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 0.000000831 0.000003347 0.000003036 2 9 0.000000517 0.000002159 -0.000000893 3 9 -0.000000418 -0.000000842 -0.000002190 4 8 -0.000000335 -0.000004893 0.000002181 5 7 0.000003671 0.000010440 0.000000671 6 7 -0.000002715 -0.000006399 -0.000005827 7 7 0.000003751 -0.000007454 -0.000003788 8 7 -0.000000657 0.000003555 0.000002361 9 7 -0.000005496 -0.000001957 -0.000007092 10 6 0.000001945 0.000002870 0.000003224 11 6 -0.000004595 -0.000000475 -0.000000379 12 6 0.000004571 0.000002094 -0.000004280 13 6 -0.000000815 0.000004080 0.000000327 14 6 0.000002723 -0.000000152 0.000002553 15 6 0.000000011 -0.000000885 -0.000002063 16 6 -0.000001152 -0.000000199 0.000001023 17 6 -0.000000834 0.000000389 0.000000525 18 6 0.000000550 -0.000002517 -0.000000895 19 6 0.000003285 -0.000001237 0.000002062 20 6 -0.000001283 0.000000063 0.000006434 21 6 0.000000466 -0.000001680 0.000000284 22 6 0.000005683 -0.000000479 -0.000006617 23 6 -0.000002490 -0.000001904 0.000003454 24 6 -0.000001423 0.000000063 -0.000000719 25 6 0.000002593 -0.000000718 -0.000000390 26 6 -0.000001369 -0.000000501 -0.000000447 27 6 0.000000815 0.000001407 0.000003919 28 6 -0.000003963 -0.000001317 0.000002960 29 6 -0.000001618 0.000000227 -0.000000795 30 6 0.000001070 0.000001668 -0.000000078 31 6 0.000001511 0.000002232 0.000006125 32 1 0.000002392 -0.000002226 -0.000000266 33 1 0.000003740 -0.000002191 0.000003639 34 1 0.000000949 -0.000000547 -0.000001851 35 1 -0.000001271 0.000003136 0.000001620 36 1 0.000000323 0.000002175 0.000000905 37 1 0.000000934 -0.000000002 -0.000000312 38 1 0.000000292 -0.000001435 -0.000000627 39 1 -0.000002007 -0.000003790 -0.000003010 40 1 -0.000000718 -0.000001657 -0.000003009 41 1 -0.000001259 0.000001123 -0.000003146 42 1 -0.000001092 0.000001270 -0.000000432 43 1 -0.000000258 0.000002687 -0.000000832 44 1 0.000001439 0.000003816 0.000001261 45 1 0.000000648 -0.000006237 0.000000841 46 1 -0.000003830 0.000001156 0.000000465 47 1 -0.000002883 0.000000745 0.000000276 48 1 -0.000002231 0.000000993 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010440 RMS 0.000002740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007289 RMS 0.000001736 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 3.16D-09 DEPred=-8.25D-11 R=-3.83D+01 Trust test=-3.83D+01 RLast= 6.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00002 0.00163 0.00213 0.00295 0.00430 Eigenvalues --- 0.00555 0.00620 0.00701 0.00831 0.01127 Eigenvalues --- 0.01309 0.01387 0.01487 0.01584 0.01768 Eigenvalues --- 0.01885 0.01921 0.01929 0.02032 0.02067 Eigenvalues --- 0.02114 0.02131 0.02174 0.02189 0.02230 Eigenvalues --- 0.02282 0.02459 0.02501 0.02650 0.02705 Eigenvalues --- 0.03026 0.03031 0.03432 0.03904 0.04327 Eigenvalues --- 0.04402 0.04442 0.04898 0.04992 0.05174 Eigenvalues --- 0.05276 0.05555 0.05659 0.06242 0.06678 Eigenvalues --- 0.07175 0.07366 0.07943 0.08799 0.09486 Eigenvalues --- 0.10400 0.11369 0.11864 0.12281 0.13089 Eigenvalues --- 0.13537 0.13655 0.14002 0.14047 0.14699 Eigenvalues --- 0.15210 0.15437 0.15682 0.15835 0.16105 Eigenvalues --- 0.16693 0.17040 0.17860 0.18184 0.18894 Eigenvalues --- 0.19350 0.19516 0.20257 0.21229 0.21289 Eigenvalues --- 0.21361 0.21772 0.22079 0.22451 0.22916 Eigenvalues --- 0.23174 0.23314 0.23853 0.24742 0.25045 Eigenvalues --- 0.25379 0.26504 0.27323 0.28954 0.29209 Eigenvalues --- 0.29525 0.30418 0.31455 0.31952 0.32018 Eigenvalues --- 0.33182 0.33569 0.33865 0.34041 0.34364 Eigenvalues --- 0.34531 0.34908 0.35278 0.35454 0.35528 Eigenvalues --- 0.35609 0.35700 0.35808 0.35886 0.35963 Eigenvalues --- 0.36285 0.36451 0.37372 0.37474 0.37738 Eigenvalues --- 0.38536 0.39368 0.42041 0.42192 0.42445 Eigenvalues --- 0.43397 0.43961 0.44909 0.46211 0.46578 Eigenvalues --- 0.47220 0.47546 0.48341 0.49074 0.49669 Eigenvalues --- 0.50356 0.51143 0.52233 0.53112 0.57613 Eigenvalues --- 0.59951 0.61892 1.24660 Eigenvalue 1 is 2.06D-05 Eigenvector: D63 D67 D65 D64 D68 1 0.28233 0.27769 0.27107 0.23006 0.22542 D66 D73 D54 D74 D56 1 0.21880 -0.21519 0.15094 -0.14912 0.14687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-1.60013742D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01278 0.30257 0.26676 0.15989 0.25800 Iteration 1 RMS(Cart)= 0.00015822 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 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55973 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00001 0.00000 0.00001 2.54167 R5 2.65426 0.00000 0.00001 0.00000 0.00001 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55563 0.00000 -0.00001 0.00000 -0.00001 2.55562 R8 2.54001 -0.00001 -0.00001 0.00000 -0.00001 2.54000 R9 2.73586 0.00000 -0.00001 0.00000 -0.00001 2.73585 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00000 0.00000 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46231 R14 2.60717 0.00000 0.00000 0.00000 0.00000 2.60717 R15 2.19186 -0.00001 -0.00001 0.00000 -0.00001 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06037 0.00000 0.00001 0.00000 0.00001 2.06038 R21 2.95518 0.00000 0.00001 0.00000 0.00001 2.95519 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00001 0.00000 0.00001 2.84685 R25 2.06375 0.00000 0.00001 0.00000 0.00001 2.06376 R26 2.06366 0.00000 0.00000 0.00000 -0.00001 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78671 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 -0.00001 0.00000 -0.00001 2.71253 R33 2.64614 0.00000 -0.00001 0.00000 -0.00001 2.64613 R34 2.64540 0.00000 0.00001 0.00000 0.00001 2.64541 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64508 -0.00001 -0.00001 0.00000 -0.00002 2.64507 R38 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 -0.00001 0.00000 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00001 0.00000 0.00001 2.61599 R51 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86040 0.00000 0.00001 0.00000 0.00001 1.86042 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11323 0.00000 -0.00002 0.00000 -0.00002 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95760 0.00000 0.00001 0.00000 0.00001 1.95761 A9 2.00887 0.00000 -0.00001 0.00000 -0.00001 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15150 0.00000 0.00001 0.00000 0.00001 2.15151 A12 1.92893 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14438 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00001 1.95449 A16 1.90045 0.00000 -0.00001 0.00000 -0.00001 1.90045 A17 1.86045 0.00000 0.00001 0.00000 0.00001 1.86046 A18 1.93140 0.00000 0.00002 0.00000 0.00002 1.93142 A19 1.91793 -0.00001 -0.00006 0.00000 -0.00006 1.91788 A20 1.89701 0.00000 0.00002 0.00000 0.00002 1.89702 A21 1.91344 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11607 0.00000 -0.00002 0.00000 -0.00002 -3.11609 D88 0.01585 0.00000 0.00001 0.00000 0.00001 0.01586 D89 3.13786 0.00000 0.00004 0.00000 0.00004 3.13790 D90 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D91 0.00592 0.00000 0.00001 0.00000 0.00001 0.00593 D92 -3.13160 0.00000 -0.00002 0.00000 -0.00002 -3.13162 D93 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D94 0.00327 0.00000 0.00002 0.00000 0.00002 0.00329 D95 -0.00397 0.00000 0.00002 0.00000 0.00001 -0.00396 D96 3.14080 0.00000 0.00005 0.00000 0.00005 3.14085 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13501 0.00000 0.00000 0.00000 0.00001 -3.13500 D99 3.13842 0.00000 -0.00006 0.00000 -0.00006 3.13837 D100 0.00340 0.00000 -0.00003 0.00000 -0.00003 0.00337 D101 -3.10971 0.00000 -0.00001 0.00000 -0.00001 -3.10973 D102 0.02730 0.00000 0.00001 0.00000 0.00001 0.02731 D103 0.00185 0.00000 -0.00006 0.00000 -0.00006 0.00179 D104 3.13887 0.00000 -0.00003 0.00000 -0.00003 3.13883 D105 -0.02201 0.00000 -0.00003 0.00000 -0.00003 -0.02203 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00198 0.00000 0.00004 0.00000 0.00004 -0.00194 D109 3.13909 0.00000 0.00003 0.00000 0.00003 3.13912 D110 -0.00051 0.00000 0.00004 0.00000 0.00004 -0.00048 D111 0.00210 0.00000 0.00000 0.00000 0.00000 0.00211 D112 -3.13749 0.00000 0.00001 0.00000 0.00001 -3.13748 D113 -3.14041 0.00000 0.00001 0.00000 0.00001 -3.14039 D114 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D117 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00070 D118 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D120 0.00007 0.00000 0.00001 0.00000 0.00000 0.00007 D121 3.13172 0.00000 0.00002 0.00000 0.00002 3.13174 D122 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D123 -0.00875 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13977 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000865 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-3.026106D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992846 7.928302 6.677976 2 9 0 -2.006140 10.812803 2.835735 3 9 0 2.412800 9.468072 0.000658 4 8 0 1.072942 8.393327 4.472264 5 7 0 1.117119 11.170511 5.083936 6 7 0 2.152918 10.907385 5.912674 7 7 0 2.697907 12.553066 4.460838 8 7 0 -0.511527 7.358189 6.486445 9 7 0 3.790070 4.280696 11.977660 10 6 0 3.071652 11.761006 5.500561 11 6 0 1.462153 12.146965 4.227124 12 6 0 -0.104718 10.396379 5.145722 13 6 0 -0.064385 9.169142 4.193999 14 6 0 -1.365317 8.319916 4.372672 15 6 0 -1.374340 7.104776 3.433965 16 6 0 -1.499576 7.859699 5.800847 17 6 0 -2.209197 7.235892 8.041016 18 6 0 -0.890982 7.007022 7.765563 19 6 0 2.997944 4.743156 11.267738 20 6 0 0.109636 6.428531 8.681397 21 6 0 -0.108245 6.397952 10.064274 22 6 0 0.833011 5.842863 10.916216 23 6 0 2.017513 5.315248 10.389183 24 6 0 2.251091 5.347969 9.010039 25 6 0 1.300355 5.901891 8.167077 26 6 0 0.062928 9.652253 2.751872 27 6 0 1.188415 9.324842 1.997787 28 6 0 1.313920 9.798797 0.702155 29 6 0 0.353917 10.599529 0.106106 30 6 0 -0.774587 10.932294 0.847012 31 6 0 -0.898506 10.457772 2.141545 32 1 0 4.043322 11.818556 5.970436 33 1 0 0.791374 12.526653 3.469947 34 1 0 0.903437 7.945397 5.320771 35 1 0 -2.219729 8.957752 4.136415 36 1 0 -2.757687 7.022372 8.946279 37 1 0 -1.011282 6.825146 10.486089 38 1 0 0.658521 5.824674 11.985781 39 1 0 3.169606 4.939260 8.604697 40 1 0 1.474982 5.923486 7.097890 41 1 0 1.961446 8.704517 2.430860 42 1 0 0.486523 10.952832 -0.909192 43 1 0 -1.557678 11.555708 0.432477 44 1 0 -0.946338 11.045149 4.901503 45 1 0 -0.209532 10.061795 6.178115 46 1 0 -0.495482 6.482385 3.615055 47 1 0 -2.271224 6.503851 3.600372 48 1 0 -1.365547 7.427226 2.390406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904768 0.000000 3 F 8.728028 5.419685 0.000000 4 O 4.648876 4.244153 4.790152 0.000000 5 N 5.472175 3.864856 5.515143 2.844090 0.000000 6 N 5.994957 5.174385 6.090246 3.092187 1.352375 7 N 7.660862 5.272337 5.430625 4.465879 2.190570 8 N 2.553166 5.243654 7.420831 2.763870 4.376451 9 N 9.348776 12.642755 13.124569 8.979281 10.106317 10 C 7.270080 5.812432 5.995046 4.048889 2.083857 11 C 6.606876 3.967998 5.093448 3.781717 1.344112 12 C 4.096399 3.020738 5.802701 2.419225 1.447752 13 C 4.035555 2.883906 4.879540 1.404576 2.488658 14 C 2.848971 2.997885 5.891259 2.441396 3.846333 15 C 3.717709 3.808741 5.631624 2.954254 5.045788 16 C 1.733180 4.215367 7.178840 2.944104 4.280483 17 C 1.717968 6.319057 9.539017 4.984786 5.940533 18 C 2.539573 6.326986 8.790079 4.077335 5.343990 19 C 8.191498 11.531702 12.231694 7.950337 9.115251 20 C 3.986026 7.607241 9.481488 4.743963 6.036814 21 C 4.704243 8.680132 10.819319 6.053701 7.005897 22 C 6.078562 9.902285 11.609792 6.934476 7.904431 23 C 6.760533 10.171896 11.194805 6.736224 7.952386 24 C 6.292496 9.279571 9.908095 5.590496 7.113520 25 C 4.975474 7.967005 8.980289 4.462131 6.107184 26 C 5.265363 2.373805 3.622844 2.358976 2.975726 27 C 6.429419 3.622342 2.346947 2.646524 3.596650 28 C 7.599830 4.074698 1.344996 4.030774 4.595687 29 C 7.843835 3.614723 2.351662 4.944457 5.068263 30 C 6.924217 2.342225 3.608281 4.796057 4.646162 31 C 5.600329 1.354548 4.065421 3.685212 3.637088 32 H 8.071081 6.887226 6.619791 4.774922 3.125461 33 H 6.764362 3.341496 4.901011 4.262429 2.133118 34 H 4.125932 4.781533 5.735880 0.974340 3.240850 35 H 2.849036 2.275654 6.230990 3.357536 4.114444 36 H 2.453815 7.229864 10.617887 6.047317 6.865775 37 H 4.432299 8.684415 11.342560 6.555096 7.252278 38 H 6.777207 10.756635 12.648914 7.951269 8.742068 39 H 7.114945 9.724597 9.752558 5.779584 7.445599 40 H 4.914988 7.361359 7.988386 3.627074 5.631639 41 H 6.571568 4.511156 2.587010 2.248023 3.719251 42 H 8.878001 4.500828 2.596705 5.987906 6.030143 43 H 7.363697 2.555127 4.506594 5.765474 5.379498 44 H 4.130228 2.333359 6.147297 3.360639 2.075296 45 H 3.542384 3.868245 6.737218 2.708958 2.046090 46 H 4.208204 4.652090 5.516910 2.616574 5.170746 47 H 3.467195 4.384290 6.609434 3.938751 5.954792 48 H 4.613289 3.474307 4.914454 3.348689 5.237454 6 7 8 9 10 6 N 0.000000 7 N 2.261218 0.000000 8 N 4.474961 6.433529 0.000000 9 N 9.131119 11.230652 7.624181 0.000000 10 C 1.320067 1.359437 5.761592 9.920885 0.000000 11 C 2.203359 1.321600 5.650869 11.285752 2.088324 12 C 2.438496 3.602093 3.345688 9.962245 3.475262 13 C 3.300267 4.376346 2.955469 9.966901 4.273125 14 C 4.630829 5.868315 2.474250 10.036391 5.727122 15 C 5.748511 6.879064 3.182184 10.375031 6.761519 16 C 4.758320 6.437561 1.302996 8.884966 6.017184 17 C 6.085865 8.072774 2.305154 7.760255 7.403914 18 C 5.283120 7.386470 1.379655 6.861987 6.590377 19 C 8.209050 10.364295 6.481940 1.159880 9.083831 20 C 5.648094 7.875417 2.463315 5.387405 6.879429 21 C 6.533271 8.783986 3.726332 4.831219 7.726679 22 C 7.240647 9.496134 4.871023 3.508736 8.328580 23 C 7.164458 9.380523 5.079470 2.595287 8.158285 24 C 6.364779 8.532778 4.247536 3.509174 7.356412 25 C 5.555553 7.741285 2.868492 4.831924 6.676603 26 C 3.991751 4.275323 4.420380 11.307536 4.588524 27 C 4.331402 4.332045 5.187058 11.480848 4.663786 28 C 5.392809 4.860979 6.538106 12.795224 5.473992 29 C 6.086658 5.317357 7.208606 13.880511 6.151037 30 C 5.850797 5.267338 6.681813 13.746678 6.093918 31 C 4.871832 4.764825 5.351198 12.525500 5.361302 32 H 2.099333 2.151403 6.395920 9.642106 1.080850 33 H 3.231523 2.148820 6.124527 12.221667 3.147901 34 H 3.268780 5.018986 1.925028 8.128767 4.392306 35 H 5.106486 6.100383 3.316503 10.930583 6.141485 36 H 6.957739 8.970578 3.347953 7.718755 8.264915 37 H 6.898765 9.103340 4.065839 5.634890 8.117176 38 H 8.059145 10.298307 5.827811 3.491494 9.117089 39 H 6.625644 8.681251 4.887632 3.492214 7.495430 40 H 5.167552 7.238849 2.525561 5.645400 6.259190 41 H 4.124599 4.412994 4.937202 10.679674 4.471884 42 H 7.022591 6.023968 8.283297 14.882935 6.958518 43 H 6.649918 5.944108 7.440708 14.656584 6.867193 44 H 3.262948 3.968440 4.036678 10.874896 4.124993 45 H 2.523223 4.196270 2.737837 9.113322 3.756670 46 H 5.645679 6.911313 3.002028 9.651246 6.644051 47 H 6.656642 7.875637 3.486523 10.576420 7.732705 48 H 6.074330 6.860947 4.184693 11.331217 6.938549 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346468 1.553549 0.000000 14 C 4.760470 2.549199 1.563820 0.000000 15 C 5.839389 3.921313 2.560320 1.535518 0.000000 16 C 5.443262 2.968091 2.521186 1.506490 2.487513 17 C 7.221026 4.774960 4.810116 3.917141 4.683919 18 C 6.669093 4.355401 4.256066 3.668841 4.359579 19 C 10.331761 8.891823 8.888476 8.909163 9.276967 20 C 7.373625 5.318906 5.260986 4.931322 5.495000 21 C 8.342039 6.338736 6.491652 6.137467 6.787016 22 C 9.213114 7.410293 7.553652 7.333921 7.902461 23 C 9.216927 7.603659 7.587299 7.527946 7.942426 24 C 8.350152 6.780060 6.569401 6.589085 6.879151 25 C 7.385822 5.594930 5.321917 5.229738 5.568058 26 C 3.218351 2.512438 1.526215 2.538109 3.003436 27 C 3.606834 3.567895 2.533199 3.629256 3.682256 28 C 4.238074 4.702651 3.806463 4.778922 4.684792 29 C 4.539332 5.064518 4.351074 5.133808 5.125897 30 C 4.231263 4.383473 3.849079 4.427613 4.658532 31 C 3.574314 3.107885 2.562984 3.125103 3.624824 32 H 3.132000 4.461948 5.200806 6.636769 7.616066 33 H 1.080474 2.854693 3.539697 4.812781 5.838524 34 H 4.377374 2.655999 1.924538 2.487248 3.074890 35 H 4.871915 2.749839 2.166450 1.092095 2.154446 36 H 8.144871 5.732922 5.869128 4.953806 5.683840 37 H 8.579876 6.488072 6.780954 6.303455 7.066998 38 H 10.040615 8.262532 8.509991 8.263267 8.882834 39 H 8.604043 7.243332 6.914106 7.064305 7.216188 40 H 6.853697 5.129638 4.619148 4.608361 4.789408 41 H 3.914883 3.808137 2.725533 3.871163 3.833127 42 H 5.362794 6.109107 5.433931 6.185438 6.093715 43 H 4.885521 5.066539 4.698369 5.102204 5.371530 44 H 2.733059 1.090353 2.190388 2.807507 4.226510 45 H 3.308902 1.090306 2.180508 2.762174 4.198939 46 H 6.024486 4.220780 2.782029 2.169589 1.092042 47 H 6.795267 4.715255 3.510884 2.171453 1.092338 48 H 5.800463 4.242326 2.824933 2.174000 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226556 1.365997 0.000000 19 C 7.734819 6.613606 5.702111 0.000000 20 C 3.596578 2.537500 1.474666 4.227525 0.000000 21 C 4.716917 3.034751 2.503540 3.719555 1.400270 22 C 5.972904 4.411613 3.775451 2.453540 2.420887 23 C 6.316405 5.202676 4.266711 1.435407 2.792118 24 C 5.538520 4.939375 3.764811 2.453731 2.421042 25 C 4.155920 3.756649 2.486863 3.720023 1.399888 26 C 3.866642 6.243108 5.748416 10.258339 6.749358 27 C 4.882132 7.240725 6.554649 10.497535 7.363628 28 C 6.137795 8.534619 7.908687 11.833300 8.745130 29 C 6.585756 8.991463 8.551208 12.879053 9.539000 30 C 5.874260 8.214328 7.955354 12.693658 9.079830 31 C 4.527887 6.848517 6.598281 11.451050 7.747309 32 H 6.813592 8.023846 7.121847 8.900309 7.202470 33 H 5.697544 7.608564 7.193675 11.236428 8.050532 34 H 2.451997 4.194237 3.174507 7.071614 3.771579 35 H 2.120065 4.267414 4.329160 9.789928 5.699101 36 H 3.489656 1.079783 2.208826 6.611451 2.940127 37 H 4.822885 2.753561 2.729252 4.584708 2.161174 38 H 6.859455 5.077058 4.648564 2.675475 3.403656 39 H 6.179952 5.875694 4.633375 2.675764 3.404002 40 H 3.778788 4.023068 2.686564 4.593498 2.150985 41 H 4.903999 7.143177 6.283064 9.739462 6.904964 42 H 7.650928 10.059263 9.629035 13.897659 10.610879 43 H 6.517919 8.773549 8.655009 13.585560 9.854571 44 H 3.355888 5.095271 4.950996 9.787820 6.059359 45 H 2.579878 3.931257 3.509416 8.029949 4.423674 46 H 2.771802 4.805593 4.202188 8.590256 5.102636 47 H 2.697379 4.501006 4.416680 9.468510 5.611683 48 H 3.440365 5.716446 5.412402 10.249454 6.538358 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407626 1.399710 0.000000 24 C 2.789326 2.426804 1.399166 0.000000 25 C 2.414454 2.789204 2.407534 1.386114 0.000000 26 C 8.005685 9.042178 8.997695 7.904401 6.702304 27 C 8.678491 9.580650 9.337011 8.131204 7.056151 28 C 10.061688 10.963928 10.697465 9.471488 8.420874 29 C 10.818130 11.820062 11.680447 10.509908 9.377782 30 C 10.293793 11.396295 11.419284 10.342844 9.121057 31 C 8.937353 10.064312 10.147524 9.121746 7.867533 32 H 7.961027 8.394983 8.119251 7.370195 6.881572 33 H 9.047399 10.006083 10.068942 9.184601 8.136926 34 H 5.091061 5.977843 5.817873 4.708874 3.526318 35 H 6.793412 8.061479 8.385651 7.534651 6.162427 36 H 2.942678 4.262042 5.272455 5.281623 4.281394 37 H 1.084389 2.133378 3.385673 3.873480 3.402041 38 H 2.146805 1.083858 2.157661 3.408602 3.873038 39 H 3.873300 3.408708 2.157098 1.083981 2.147619 40 H 3.395756 3.872756 3.390708 2.142400 1.083569 41 H 8.238499 9.025724 8.650155 7.391610 6.418406 42 H 11.896118 12.886897 12.719259 11.529064 10.418876 43 H 11.021561 12.176238 12.282562 11.252436 9.997902 44 H 6.996644 8.149026 8.469403 7.717607 6.493435 45 H 5.341931 6.429298 6.724769 6.024500 4.851858 46 H 6.461386 7.448546 7.318891 6.159254 4.927769 47 H 6.817017 7.974632 8.117512 7.145061 5.828664 48 H 7.844008 8.946133 8.937896 7.824508 6.542447 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405784 1.385297 0.000000 29 C 2.825258 2.428924 1.384937 0.000000 30 C 2.443037 2.785958 2.380685 1.390394 0.000000 31 C 1.394889 2.378956 2.720463 2.394090 1.384320 32 H 5.558377 5.490997 6.267683 7.034778 7.088525 33 H 3.050973 3.546335 3.921087 3.901359 3.445867 34 H 3.196725 3.609197 4.993516 5.876999 5.634877 35 H 2.758589 4.040288 4.998817 5.055935 4.099686 36 H 7.296767 8.315926 9.604795 10.031290 9.209685 37 H 8.304491 9.118027 10.486874 11.128961 10.480291 38 H 10.013499 10.596792 11.980961 12.806979 12.337494 39 H 8.131378 8.173721 9.460911 10.592110 10.566683 40 H 5.897921 6.136970 7.479934 8.485706 8.319988 41 H 2.146072 1.081635 2.145964 3.402896 3.867486 42 H 3.908239 3.404927 2.147748 1.083161 2.162192 43 H 3.410147 3.868848 3.377209 2.162173 1.083382 44 H 2.753123 3.993518 4.929166 4.988494 4.059696 45 H 3.461372 4.469060 5.690010 6.121758 5.431180 46 H 3.332412 3.678400 4.770483 5.475863 5.248014 47 H 4.010069 4.742928 5.666532 5.989644 5.425128 48 H 2.668698 3.205904 3.956525 4.270608 3.875152 31 32 33 34 35 31 C 0.000000 32 H 6.397953 0.000000 33 H 2.983390 4.162813 0.000000 34 H 4.434693 5.028151 4.942268 0.000000 35 H 2.824039 7.125562 4.716776 3.490233 0.000000 36 H 7.846205 8.838141 8.537163 5.234511 5.212474 37 H 9.101654 8.418686 9.218622 5.621532 6.806373 38 H 10.990856 9.141547 10.837601 6.998558 8.928216 39 H 9.422093 7.418047 9.465209 4.995653 8.072097 40 H 7.124504 6.528352 7.565125 2.751898 5.623877 41 H 3.367036 5.153644 4.130072 3.169737 4.522750 42 H 3.386796 7.792919 4.663337 6.930435 6.063192 43 H 2.135623 7.880945 3.960683 6.556436 4.572401 44 H 2.822174 5.161151 2.695153 3.633994 2.562052 45 H 4.114047 4.606095 3.796250 2.540251 3.070560 46 H 4.258798 7.390757 6.181442 2.647045 3.061419 47 H 4.432383 8.587013 6.758007 3.887969 2.512294 48 H 3.076406 7.833025 5.641089 3.742170 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.336631 0.000000 38 H 4.726895 2.457288 0.000000 39 H 6.291966 4.957421 4.303631 0.000000 40 H 4.747587 4.298185 4.956597 2.472027 0.000000 41 H 8.218912 8.789531 10.064175 7.331649 5.454535 42 H 11.095212 12.212029 13.878326 11.570483 9.507089 43 H 9.719876 11.124382 13.085684 11.528651 9.238327 44 H 5.985309 7.000017 8.945162 8.242361 6.076046 45 H 4.836725 5.447691 7.241249 6.599033 4.561708 46 H 5.816451 6.898888 8.475457 6.380489 4.040450 47 H 5.392980 7.007410 8.908411 7.556047 5.157860 48 H 6.714271 8.125767 9.936612 8.085481 5.700022 41 42 43 44 45 41 H 0.000000 42 H 4.287921 0.000000 43 H 4.950461 2.518391 0.000000 44 H 4.476365 5.985465 4.539450 0.000000 45 H 4.538422 7.176933 6.087827 1.771893 0.000000 46 H 3.518051 6.435684 6.082406 4.762040 4.411713 47 H 4.911841 6.909035 6.005494 4.906286 4.853276 48 H 3.563986 5.171790 4.573266 4.423880 4.756476 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774684 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729693 0.0655493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4649239375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4224672596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= 0.000148 0.000049 -0.000052 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3659 3657. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 5 cycles NFock= 5 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 0.000000028 0.000002048 0.000001318 2 9 0.000000440 0.000001862 0.000001210 3 9 -0.000001529 -0.000000564 -0.000000717 4 8 -0.000000366 -0.000000420 -0.000000340 5 7 0.000001748 -0.000000450 0.000000241 6 7 0.000001799 -0.000001215 -0.000000239 7 7 0.000002080 -0.000001404 0.000000042 8 7 -0.000000689 0.000000580 0.000000302 9 7 -0.000000155 -0.000002960 -0.000002090 10 6 0.000002003 -0.000001889 -0.000000936 11 6 0.000001758 -0.000000529 -0.000000318 12 6 0.000001121 0.000000278 0.000000427 13 6 -0.000000160 0.000000801 0.000000360 14 6 -0.000000828 0.000001222 0.000000611 15 6 -0.000001696 0.000001400 0.000000441 16 6 0.000000122 0.000000896 0.000000902 17 6 0.000000197 0.000001112 0.000000967 18 6 0.000000270 0.000000556 -0.000000037 19 6 0.000000134 -0.000002671 -0.000001311 20 6 -0.000000082 -0.000000233 -0.000000215 21 6 0.000000612 -0.000000501 0.000000149 22 6 0.000000204 -0.000000902 -0.000000784 23 6 0.000000176 -0.000001792 -0.000001180 24 6 -0.000000878 -0.000001653 -0.000001283 25 6 -0.000000419 -0.000001022 -0.000000754 26 6 -0.000000394 0.000000479 -0.000000022 27 6 -0.000000864 -0.000000094 -0.000000260 28 6 -0.000001371 0.000000110 -0.000000380 29 6 -0.000000668 0.000000604 0.000000343 30 6 -0.000000329 0.000001216 0.000001035 31 6 -0.000000066 0.000001219 0.000000622 32 1 0.000002285 -0.000002460 -0.000001087 33 1 0.000001688 0.000000085 0.000000218 34 1 -0.000000448 -0.000000337 -0.000000400 35 1 -0.000000208 0.000001850 0.000001043 36 1 0.000000354 0.000001446 0.000001097 37 1 0.000000932 0.000000221 0.000000348 38 1 0.000000832 -0.000001057 -0.000000477 39 1 -0.000000992 -0.000002219 -0.000001668 40 1 -0.000001009 -0.000000910 -0.000000787 41 1 -0.000001139 -0.000000600 -0.000000573 42 1 -0.000000987 0.000000739 0.000000294 43 1 -0.000000105 0.000001875 0.000001205 44 1 0.000001283 0.000000914 0.000000832 45 1 0.000001304 0.000000183 0.000000478 46 1 -0.000001982 0.000000721 0.000000095 47 1 -0.000002094 0.000001929 0.000000796 48 1 -0.000001910 0.000001536 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002960 RMS 0.000001092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000294 RMS 0.000000085 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= -3.11D-09 DEPred=-3.03D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00019 0.00030 0.00190 0.00447 0.00499 Eigenvalues --- 0.00587 0.00648 0.00769 0.00818 0.01052 Eigenvalues --- 0.01337 0.01411 0.01516 0.01601 0.01697 Eigenvalues --- 0.01840 0.01925 0.01977 0.02015 0.02065 Eigenvalues --- 0.02110 0.02143 0.02149 0.02187 0.02238 Eigenvalues --- 0.02308 0.02486 0.02599 0.02621 0.02872 Eigenvalues --- 0.03131 0.03426 0.03673 0.04038 0.04124 Eigenvalues --- 0.04438 0.04849 0.05037 0.05084 0.05358 Eigenvalues --- 0.05493 0.05544 0.06370 0.06543 0.06895 Eigenvalues --- 0.07169 0.07311 0.08088 0.08748 0.09587 Eigenvalues --- 0.10192 0.11256 0.12159 0.12592 0.12920 Eigenvalues --- 0.13427 0.13677 0.14083 0.14240 0.14583 Eigenvalues --- 0.15292 0.15550 0.15612 0.15814 0.16039 Eigenvalues --- 0.16708 0.16994 0.17332 0.18367 0.18576 Eigenvalues --- 0.19103 0.20001 0.20126 0.20533 0.21280 Eigenvalues --- 0.21526 0.21889 0.22253 0.22433 0.22793 Eigenvalues --- 0.23067 0.23304 0.23891 0.24534 0.25242 Eigenvalues --- 0.25399 0.26213 0.28052 0.28429 0.28970 Eigenvalues --- 0.29481 0.30171 0.31322 0.32623 0.32797 Eigenvalues --- 0.33182 0.33845 0.34103 0.34252 0.34344 Eigenvalues --- 0.34704 0.34939 0.35275 0.35438 0.35489 Eigenvalues --- 0.35566 0.35701 0.35867 0.35983 0.36166 Eigenvalues --- 0.36394 0.36835 0.37204 0.37395 0.38377 Eigenvalues --- 0.39511 0.40888 0.40998 0.41805 0.43128 Eigenvalues --- 0.43503 0.44407 0.44901 0.45522 0.46429 Eigenvalues --- 0.46628 0.47590 0.48028 0.48428 0.49450 Eigenvalues --- 0.50549 0.50803 0.51473 0.53309 0.57338 Eigenvalues --- 0.59826 0.61479 1.25017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-3.78602728D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.61653 0.01252 0.21997 0.13905 0.01192 Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00000 0.00000 3.24649 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84124 R7 2.55562 0.00000 0.00000 -0.00001 -0.00001 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R9 2.73585 0.00000 0.00000 0.00000 0.00000 2.73585 R10 2.49457 0.00000 0.00000 0.00000 0.00000 2.49456 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R13 2.46231 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60717 0.00000 0.00000 -0.00001 -0.00001 2.60716 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93578 R19 2.06047 0.00000 0.00000 0.00000 0.00000 2.06046 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95519 0.00000 0.00000 0.00000 0.00001 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00000 0.00000 2.71253 R33 2.64613 0.00000 0.00000 0.00000 0.00000 2.64612 R34 2.64541 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 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 2.61599 0.00000 0.00000 0.00000 0.00000 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A5 2.25531 0.00000 0.00000 0.00000 0.00000 2.25532 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A8 1.95761 0.00000 0.00000 0.00000 0.00000 1.95760 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A21 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 0.00000 0.00001 0.00001 1.90813 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88997 0.00000 0.00000 -0.00001 -0.00001 1.88996 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 0.00000 0.00001 0.00001 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89674 0.00000 0.00000 -0.00001 0.00000 1.89673 A38 1.89079 0.00000 0.00000 0.00000 0.00000 1.89078 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14655 A41 2.15175 0.00000 0.00000 0.00000 0.00000 2.15174 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24736 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A51 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A52 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A53 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A54 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A55 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A56 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A59 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A60 2.08781 0.00000 0.00000 0.00000 0.00000 2.08781 A61 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A62 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A63 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A64 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A65 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A66 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A67 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A68 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08889 0.00000 0.00000 0.00000 0.00000 2.08888 A71 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A72 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 A73 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A74 2.13831 0.00000 0.00000 0.00000 0.00000 2.13831 A75 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A76 2.10266 0.00000 0.00000 0.00000 0.00000 2.10266 A77 2.11857 0.00000 0.00000 0.00000 0.00000 2.11857 A78 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A79 2.11823 0.00000 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0.00000 0.00000 2.04361 D51 -1.06621 0.00000 0.00000 -0.00001 -0.00001 -1.06621 D52 -2.13092 0.00000 0.00000 0.00000 0.00000 -2.13092 D53 1.04245 0.00000 0.00000 -0.00001 -0.00001 1.04244 D54 1.00723 0.00000 0.00000 0.00006 0.00006 1.00729 D55 3.10364 0.00000 0.00000 0.00006 0.00006 3.10371 D56 -1.08913 0.00000 0.00000 0.00006 0.00006 -1.08907 D57 -1.13136 0.00000 0.00000 0.00005 0.00005 -1.13131 D58 0.96505 0.00000 0.00000 0.00005 0.00005 0.96510 D59 3.05546 0.00000 0.00000 0.00005 0.00005 3.05551 D60 3.08520 0.00000 0.00000 0.00006 0.00006 3.08526 D61 -1.10157 0.00000 0.00000 0.00006 0.00006 -1.10151 D62 0.98884 0.00000 0.00000 0.00006 0.00006 0.98890 D63 2.36967 0.00000 0.00000 0.00002 0.00002 2.36969 D64 -0.78758 0.00000 0.00000 0.00000 0.00000 -0.78758 D65 -1.76451 0.00000 0.00000 0.00003 0.00003 -1.76448 D66 1.36142 0.00000 0.00000 0.00001 0.00001 1.36143 D67 0.30965 0.00000 0.00000 0.00003 0.00003 0.30968 D68 -2.84761 0.00000 0.00000 0.00001 0.00001 -2.84760 D69 -0.01465 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10451 0.00000 0.00000 -0.00001 -0.00001 3.10450 D72 -0.02640 0.00000 0.00000 -0.00003 -0.00003 -0.02643 D73 2.83191 0.00000 0.00000 0.00002 0.00002 2.83194 D74 -0.30743 0.00000 0.00000 0.00002 0.00002 -0.30741 D75 -0.32085 0.00000 0.00000 0.00003 0.00003 -0.32081 D76 2.82300 0.00000 0.00000 0.00003 0.00003 2.82303 D77 3.13268 0.00000 0.00000 0.00000 0.00000 3.13268 D78 -0.02738 0.00000 0.00000 0.00001 0.00001 -0.02737 D79 -0.01115 0.00000 0.00000 0.00000 0.00000 -0.01115 D80 3.11198 0.00000 0.00000 0.00001 0.00001 3.11198 D81 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13633 D82 -0.00131 0.00000 0.00000 -0.00001 -0.00001 -0.00131 D83 0.00747 0.00000 0.00000 0.00000 0.00000 0.00747 D84 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14070 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D87 -3.11609 0.00000 0.00000 -0.00001 -0.00001 -3.11610 D88 0.01586 0.00000 0.00000 -0.00001 -0.00001 0.01585 D89 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D92 -3.13162 0.00000 0.00000 0.00000 0.00000 -3.13163 D93 -3.14151 0.00000 0.00000 -0.00001 0.00000 -3.14151 D94 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D95 -0.00396 0.00000 0.00000 -0.00001 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13500 0.00000 0.00000 0.00001 0.00001 -3.13499 D99 3.13837 0.00000 0.00000 0.00000 0.00000 3.13836 D100 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D101 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D102 0.02731 0.00000 0.00000 -0.00001 -0.00001 0.02731 D103 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02203 0.00000 0.00000 -0.00001 -0.00001 -0.02204 D106 3.10883 0.00000 0.00000 0.00000 0.00000 3.10883 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13912 0.00000 0.00000 0.00001 0.00000 3.13912 D110 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00048 D111 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D112 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D113 -3.14039 0.00000 0.00000 -0.00001 -0.00001 -3.14041 D114 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D116 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D117 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D121 3.13174 0.00000 0.00000 0.00001 0.00001 3.13175 D122 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.235703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928299 6.677986 2 9 0 -2.006144 10.812790 2.835724 3 9 0 2.412797 9.468055 0.000652 4 8 0 1.072945 8.393323 4.472263 5 7 0 1.117132 11.170519 5.083922 6 7 0 2.152940 10.907391 5.912638 7 7 0 2.697905 12.553085 4.460815 8 7 0 -0.511522 7.358198 6.486456 9 7 0 3.790053 4.280691 11.977684 10 6 0 3.071666 11.761018 5.500524 11 6 0 1.462148 12.146979 4.227111 12 6 0 -0.104701 10.396384 5.145730 13 6 0 -0.064376 9.169149 4.194004 14 6 0 -1.365313 8.319927 4.372684 15 6 0 -1.374360 7.104794 3.433968 16 6 0 -1.499572 7.859713 5.800862 17 6 0 -2.209196 7.235884 8.041025 18 6 0 -0.890982 7.007017 7.765565 19 6 0 2.997939 4.743148 11.267745 20 6 0 0.109637 6.428523 8.681399 21 6 0 -0.108266 6.397908 10.064270 22 6 0 0.832988 5.842818 10.916213 23 6 0 2.017510 5.315242 10.389186 24 6 0 2.251109 5.348003 9.010049 25 6 0 1.300372 5.901920 8.167084 26 6 0 0.062934 9.652253 2.751875 27 6 0 1.188418 9.324837 1.997788 28 6 0 1.313922 9.798788 0.702153 29 6 0 0.353917 10.599517 0.106102 30 6 0 -0.774589 10.932280 0.847007 31 6 0 -0.898504 10.457766 2.141542 32 1 0 4.043337 11.818577 5.970393 33 1 0 0.791354 12.526677 3.469948 34 1 0 0.903454 7.945418 5.320787 35 1 0 -2.219720 8.957774 4.136441 36 1 0 -2.757686 7.022341 8.946281 37 1 0 -1.011323 6.825067 10.486080 38 1 0 0.658481 5.824598 11.985776 39 1 0 3.169639 4.939322 8.604711 40 1 0 1.475011 5.923539 7.097901 41 1 0 1.961453 8.704517 2.430865 42 1 0 0.486520 10.952814 -0.909199 43 1 0 -1.557686 11.555682 0.432466 44 1 0 -0.946327 11.045148 4.901526 45 1 0 -0.209497 10.061801 6.178125 46 1 0 -0.495538 6.482357 3.615080 47 1 0 -2.271278 6.503909 3.600340 48 1 0 -1.365516 7.427244 2.390409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648883 4.244157 4.790153 0.000000 5 N 5.472197 3.864869 5.515140 2.844099 0.000000 6 N 5.994985 5.174391 6.090221 3.092184 1.352370 7 N 7.660883 5.272345 5.430631 4.465898 2.190570 8 N 2.553167 5.243657 7.420835 2.763873 4.376461 9 N 9.348772 12.642770 13.124590 8.979295 10.106343 10 C 7.270106 5.812439 5.995030 4.048898 2.083855 11 C 6.606891 3.968005 5.093459 3.781734 1.344112 12 C 4.096416 3.020763 5.802708 2.419227 1.447750 13 C 4.035568 2.883912 4.879542 1.404575 2.488654 14 C 2.848974 2.997878 5.891263 2.441394 3.846331 15 C 3.717703 3.808712 5.631627 2.954262 5.045790 16 C 1.733181 4.215367 7.178846 2.944105 4.280487 17 C 1.717969 6.319069 9.539025 4.984794 5.940561 18 C 2.539570 6.326992 8.790082 4.077338 5.344013 19 C 8.191493 11.531712 12.231702 7.950343 9.115272 20 C 3.986024 7.607249 9.481491 4.743967 6.036838 21 C 4.704233 8.680149 10.819333 6.053716 7.005946 22 C 6.078552 9.902302 11.609807 6.934489 7.904476 23 C 6.760527 10.171903 11.194809 6.736227 7.952407 24 C 6.292495 9.279568 9.908088 5.590487 7.113513 25 C 4.975474 7.967000 8.980280 4.462120 6.107176 26 C 5.265373 2.373807 3.622846 2.358975 2.975720 27 C 6.429427 3.622343 2.346949 2.646522 3.596644 28 C 7.599839 4.074698 1.344996 4.030773 4.595680 29 C 7.843844 3.614721 2.351662 4.944457 5.068258 30 C 6.924224 2.342222 3.608282 4.796057 4.646161 31 C 5.600339 1.354547 4.065421 3.685213 3.637087 32 H 8.071110 6.887233 6.619776 4.774933 3.125458 33 H 6.764374 3.341503 4.901046 4.262457 2.133122 34 H 4.125945 4.781539 5.735886 0.974340 3.240839 35 H 2.849034 2.275645 6.230999 3.357533 4.114431 36 H 2.453818 7.229884 10.617896 6.047327 6.865815 37 H 4.432282 8.684443 11.342583 6.555119 7.252350 38 H 6.777195 10.756660 12.648937 7.951290 8.742129 39 H 7.114946 9.724586 9.752542 5.779565 7.445573 40 H 4.914990 7.361343 7.988366 3.627046 5.631606 41 H 6.571576 4.511158 2.587014 2.248020 3.719241 42 H 8.878010 4.500826 2.596706 5.987907 6.030139 43 H 7.363703 2.555124 4.506593 5.765475 5.379503 44 H 4.130229 2.333396 6.147317 3.360640 2.075295 45 H 3.542417 3.868277 6.737221 2.708956 2.046089 46 H 4.208169 4.652093 5.516965 2.616618 5.170789 47 H 3.467197 4.384220 6.609423 3.938777 5.954795 48 H 4.613305 3.474281 4.914417 3.348659 5.237429 6 7 8 9 10 6 N 0.000000 7 N 2.261214 0.000000 8 N 4.474975 6.433545 0.000000 9 N 9.131159 11.230699 7.624184 0.000000 10 C 1.320066 1.359435 5.761608 9.920936 0.000000 11 C 2.203355 1.321603 5.650880 11.285788 2.088324 12 C 2.438487 3.602093 3.345687 9.962248 3.475257 13 C 3.300254 4.376347 2.955473 9.966910 4.273118 14 C 4.630823 5.868316 2.474250 10.036395 5.727120 15 C 5.748512 6.879072 3.182198 10.375056 6.761525 16 C 4.758326 6.437568 1.302996 8.884967 6.017191 17 C 6.085904 8.072804 2.305155 7.760247 7.403951 18 C 5.283154 7.386498 1.379651 6.861988 6.590411 19 C 8.209085 10.364335 6.481939 1.159881 9.083874 20 C 5.648131 7.875451 2.463312 5.387405 6.879469 21 C 6.533340 8.784049 3.726329 4.831216 7.726752 22 C 7.240713 9.496198 4.871020 3.508731 8.328653 23 C 7.164493 9.380560 5.079466 2.595289 8.158327 24 C 6.364777 8.532782 4.247533 3.509182 7.356415 25 C 5.555550 7.741287 2.868487 4.831931 6.676605 26 C 3.991731 4.275322 4.420383 11.307548 4.588511 27 C 4.331377 4.332048 5.187061 11.480863 4.663771 28 C 5.392782 4.860977 6.538110 12.795241 5.473972 29 C 6.086635 5.317352 7.208609 13.880527 6.151019 30 C 5.850783 5.267336 6.681815 13.746692 6.093907 31 C 4.871820 4.764823 5.351201 12.525513 5.361293 32 H 2.099333 2.151399 6.395940 9.642169 1.080849 33 H 3.231522 2.148825 6.124539 12.221703 3.147903 34 H 3.268759 5.018985 1.925037 8.128773 4.392295 35 H 5.106470 6.100370 3.316498 10.930579 6.141471 36 H 6.957791 8.970620 3.347954 7.718739 8.264966 37 H 6.898862 9.103427 4.065836 5.634886 8.117277 38 H 8.059231 10.298390 5.827809 3.491483 9.117184 39 H 6.625616 8.681233 4.887629 3.492227 7.495407 40 H 5.167516 7.238825 2.525555 5.645409 6.259160 41 H 4.124568 4.412996 4.937205 10.679688 4.471865 42 H 7.022569 6.023964 8.283300 14.882953 6.958500 43 H 6.649911 5.944111 7.440708 14.656598 6.867188 44 H 3.262940 3.968442 4.036664 10.874887 4.124989 45 H 2.523215 4.196265 2.737838 9.113315 3.756663 46 H 5.645718 6.911373 3.002024 9.651257 6.644103 47 H 6.656657 7.875641 3.486576 10.576498 7.732719 48 H 6.074294 6.860919 4.184695 11.331219 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760467 2.549199 1.563822 0.000000 15 C 5.839391 3.921317 2.560327 1.535520 0.000000 16 C 5.443264 2.968090 2.521190 1.506491 2.487523 17 C 7.221050 4.774975 4.810128 3.917143 4.683920 18 C 6.669114 4.355408 4.256071 3.668837 4.359581 19 C 10.331791 8.891823 8.888479 8.909162 9.276984 20 C 7.373650 5.318911 5.260991 4.931319 5.495008 21 C 8.342089 6.338758 6.491665 6.137464 6.787016 22 C 9.213163 7.410310 7.553663 7.333919 7.902465 23 C 9.216954 7.603658 7.587300 7.527942 7.942439 24 C 8.350152 6.780040 6.569392 6.589081 6.879172 25 C 7.385819 5.594909 5.321906 5.229733 5.568077 26 C 3.218350 2.512444 1.526216 2.538110 3.003433 27 C 3.606840 3.567899 2.533198 3.629258 3.682259 28 C 4.238077 4.702658 3.806465 4.778925 4.684792 29 C 4.539331 5.064528 4.351076 5.133810 5.125887 30 C 4.231263 4.383487 3.849081 4.427611 4.658512 31 C 3.574313 3.107899 2.562987 3.125102 3.624807 32 H 3.132000 4.461942 5.200801 6.636770 7.616078 33 H 1.080477 2.854700 3.539707 4.812784 5.838530 34 H 4.377372 2.655984 1.924539 2.487259 3.074926 35 H 4.871899 2.749831 2.166450 1.092095 2.154447 36 H 8.144906 5.732947 5.869144 4.953809 5.683836 37 H 8.579948 6.488112 6.780977 6.303453 7.066988 38 H 10.040681 8.262560 8.510009 8.263267 8.882836 39 H 8.604025 7.243299 6.914089 7.064300 7.216216 40 H 6.853671 5.129601 4.619124 4.608353 4.789434 41 H 3.914888 3.808135 2.725531 3.871167 3.833141 42 H 5.362794 6.109118 5.433933 6.185440 6.093704 43 H 4.885525 5.066557 4.698371 5.102200 5.371502 44 H 2.733060 1.090351 2.190388 2.807499 4.226503 45 H 3.308901 1.090306 2.180511 2.762182 4.198952 46 H 6.024538 4.220811 2.782068 2.169593 1.092042 47 H 6.795259 4.715257 3.510891 2.171454 1.092339 48 H 5.800436 4.242316 2.824916 2.174006 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226551 1.365997 0.000000 19 C 7.734816 6.613601 5.702111 0.000000 20 C 3.596574 2.537499 1.474667 4.227524 0.000000 21 C 4.716911 3.034738 2.503538 3.719555 1.400268 22 C 5.972898 4.411602 3.775449 2.453540 2.420884 23 C 6.316400 5.202670 4.266710 1.435409 2.792116 24 C 5.538517 4.939375 3.764811 2.453731 2.421040 25 C 4.155917 3.756651 2.486863 3.720025 1.399886 26 C 3.866645 6.243117 5.748419 10.258343 6.749361 27 C 4.882135 7.240732 6.554650 10.497539 7.363630 28 C 6.137800 8.534628 7.908690 11.833306 8.745133 29 C 6.585760 8.991472 8.551211 12.879060 9.539003 30 C 5.874261 8.214336 7.955355 12.693663 9.079833 31 C 4.527890 6.848527 6.598285 11.451057 7.747314 32 H 6.813603 8.023887 7.121886 8.900365 7.202516 33 H 5.697548 7.608583 7.193693 11.236457 8.050555 34 H 2.452009 4.194248 3.174513 7.071613 3.771581 35 H 2.120059 4.267410 4.329151 9.789920 5.699093 36 H 3.489657 1.079783 2.208826 6.611439 2.940123 37 H 4.822877 2.753537 2.729247 4.584710 2.161174 38 H 6.859450 5.077044 4.648563 2.675474 3.403655 39 H 6.179950 5.875697 4.633376 2.675765 3.404000 40 H 3.778786 4.023073 2.686563 4.593499 2.150981 41 H 4.904004 7.143184 6.283065 9.739465 6.904965 42 H 7.650932 10.059272 9.629037 13.897667 10.610882 43 H 6.517917 8.773556 8.655010 13.585567 9.854574 44 H 3.355872 5.095270 4.950988 9.787808 6.059350 45 H 2.579885 3.931284 3.509429 8.029940 4.423679 46 H 2.771793 4.805560 4.202162 8.590257 5.102619 47 H 2.697413 4.501036 4.416722 9.468581 5.611737 48 H 3.440377 5.716457 5.412401 10.249449 6.538354 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789325 2.426802 1.399165 0.000000 25 C 2.414452 2.789202 2.407533 1.386115 0.000000 26 C 8.005697 9.042190 8.997697 7.904392 6.702294 27 C 8.678503 9.580662 9.337012 8.131194 7.056139 28 C 10.061701 10.963941 10.697468 9.471480 8.420864 29 C 10.818144 11.820076 11.680451 10.509900 9.377773 30 C 10.293806 11.396307 11.419287 10.342835 9.121047 31 C 8.937367 10.064326 10.147528 9.121739 7.867525 32 H 7.961111 8.395068 8.119303 7.370205 6.881579 33 H 9.047442 10.006126 10.068968 9.184604 8.136927 34 H 5.091070 5.977849 5.817870 4.708863 3.526306 35 H 6.793402 8.061470 8.385642 7.534641 6.162417 36 H 2.942659 4.262024 5.272443 5.281619 4.281394 37 H 1.084389 2.133380 3.385674 3.873480 3.402040 38 H 2.146806 1.083859 2.157661 3.408601 3.873037 39 H 3.873299 3.408707 2.157097 1.083982 2.147620 40 H 3.395753 3.872753 3.390706 2.142400 1.083568 41 H 8.238510 9.025734 8.650156 7.391599 6.418394 42 H 11.896132 12.886911 12.719263 11.529057 10.418868 43 H 11.021574 12.176251 12.282565 11.252428 9.997892 44 H 6.996650 8.149028 8.469390 7.717578 6.493406 45 H 5.341954 6.429313 6.724761 6.024472 4.851832 46 H 6.461359 7.448525 7.318885 6.159262 4.927772 47 H 6.817056 7.974679 8.117578 7.145142 5.828742 48 H 7.844001 8.946126 8.937889 7.824503 6.542442 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825260 2.428926 1.384938 0.000000 30 C 2.443038 2.785958 2.380686 1.390394 0.000000 31 C 1.394890 2.378957 2.720463 2.394090 1.384319 32 H 5.558366 5.490983 6.267663 7.034760 7.088513 33 H 3.050989 3.546363 3.921114 3.901378 3.445881 34 H 3.196728 3.609200 4.993520 5.877004 5.634880 35 H 2.758592 4.040294 4.998826 5.055943 4.099689 36 H 7.296781 8.315935 9.604806 10.031303 9.209698 37 H 8.304513 9.118048 10.486897 11.128984 10.480313 38 H 10.013519 10.596811 11.980982 12.807001 12.337515 39 H 8.131361 8.173702 9.460894 10.592094 10.566667 40 H 5.897899 6.136946 7.479913 8.485687 8.319967 41 H 2.146072 1.081636 2.145966 3.402899 3.867487 42 H 3.908241 3.404930 2.147749 1.083161 2.162193 43 H 3.410148 3.868849 3.377209 2.162172 1.083382 44 H 2.753137 3.993532 4.929186 4.988518 4.059724 45 H 3.461378 4.469060 5.690013 6.121768 5.431195 46 H 3.332454 3.678455 4.770535 5.475902 5.248038 47 H 4.010051 4.742921 5.666513 5.989603 5.425070 48 H 2.668668 3.205867 3.956490 4.270576 3.875120 31 32 33 34 35 31 C 0.000000 32 H 6.397945 0.000000 33 H 2.983399 4.162815 0.000000 34 H 4.434697 5.028143 4.942277 0.000000 35 H 2.824041 7.125550 4.716762 3.490237 0.000000 36 H 7.846221 8.838197 8.537191 5.234522 5.212473 37 H 9.101678 8.418798 9.218683 5.621548 6.806363 38 H 10.990878 9.141656 10.837659 6.998569 8.928209 39 H 9.422079 7.418028 9.465199 4.995635 8.072087 40 H 7.124484 6.528327 7.565108 2.751873 5.623866 41 H 3.367037 5.153627 4.130100 3.169738 4.522757 42 H 3.386796 7.792900 4.663357 6.930440 6.063200 43 H 2.135623 7.880940 3.960697 6.556440 4.572401 44 H 2.822200 5.161145 2.695159 3.633978 2.562033 45 H 4.114064 4.606085 3.796254 2.540229 3.070562 46 H 4.258823 7.390814 6.181501 2.647104 3.061423 47 H 4.432334 8.587038 6.757991 3.888034 2.512273 48 H 3.076378 7.832993 5.641073 3.742171 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726872 2.457290 0.000000 39 H 6.291965 4.957421 4.303630 0.000000 40 H 4.747589 4.298182 4.956595 2.472028 0.000000 41 H 8.218919 8.789551 10.064193 7.331629 5.454510 42 H 11.095224 12.212052 13.878349 11.570467 9.507070 43 H 9.719889 11.124405 13.085707 11.528635 9.238307 44 H 5.985319 7.000039 8.945175 8.242322 6.076004 45 H 4.836763 5.447737 7.241277 6.598990 4.561663 46 H 5.816408 6.898849 8.475433 6.380509 4.040468 47 H 5.393000 7.007428 8.908451 7.556139 5.157949 48 H 6.714280 8.125759 9.936605 8.085477 5.700018 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950463 2.518391 0.000000 44 H 4.476371 5.985491 4.539483 0.000000 45 H 4.538414 7.176943 6.087849 1.771890 0.000000 46 H 3.518119 6.435723 6.082419 4.762059 4.411738 47 H 4.911858 6.908990 6.005419 4.906264 4.853299 48 H 3.563956 5.171759 4.573234 4.423873 4.756476 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774681 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729692 0.0655491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4636921172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4212354527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3695.chk" B after Tr= -0.000015 -0.000011 0.000015 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3519 705. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2802 2683. Error on total polarization charges = 0.01053 SCF Done: E(RwB97XD) = -1794.99775727 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 0.000002661 0.000001332 2 9 0.000000755 0.000002234 0.000002094 3 9 -0.000001585 -0.000000261 -0.000000135 4 8 0.000000783 -0.000000257 0.000000641 5 7 0.000000037 0.000000298 -0.000001691 6 7 0.000003828 -0.000002792 0.000003781 7 7 -0.000000879 -0.000001325 -0.000002417 8 7 -0.000000967 0.000001288 -0.000000827 9 7 -0.000001552 -0.000002122 -0.000004133 10 6 0.000003116 -0.000001171 -0.000000292 11 6 0.000002704 0.000002122 -0.000000840 12 6 0.000001510 -0.000000723 -0.000001358 13 6 -0.000002692 -0.000001580 0.000001049 14 6 -0.000001574 0.000003237 0.000000325 15 6 -0.000001681 0.000000841 0.000001693 16 6 0.000000088 -0.000000831 -0.000001735 17 6 0.000000480 -0.000000178 -0.000000766 18 6 0.000000918 0.000000333 0.000003918 19 6 0.000000559 -0.000002931 0.000000570 20 6 -0.000002080 0.000000728 -0.000000967 21 6 0.000000759 -0.000001133 0.000001418 22 6 -0.000000728 -0.000000673 0.000000420 23 6 0.000001504 -0.000002125 0.000000011 24 6 -0.000000879 -0.000002237 -0.000003078 25 6 0.000000985 -0.000001727 -0.000000579 26 6 -0.000001037 0.000001542 -0.000000248 27 6 0.000000166 0.000000984 -0.000000889 28 6 -0.000002386 -0.000000297 -0.000000368 29 6 -0.000000064 -0.000000191 0.000000728 30 6 0.000000201 0.000001616 -0.000000066 31 6 -0.000000096 -0.000000102 0.000001595 32 1 0.000002788 -0.000003103 -0.000001099 33 1 0.000002930 -0.000000951 0.000001466 34 1 -0.000000824 -0.000000380 -0.000001577 35 1 -0.000000081 0.000001672 0.000000327 36 1 0.000000253 0.000002110 0.000001001 37 1 0.000001600 0.000000357 0.000000484 38 1 0.000000956 -0.000000982 -0.000001031 39 1 -0.000001114 -0.000002147 -0.000001624 40 1 -0.000000613 -0.000000781 -0.000001228 41 1 -0.000001520 -0.000000536 -0.000000940 42 1 -0.000001001 0.000000627 0.000000520 43 1 0.000000022 0.000002000 0.000001455 44 1 0.000000434 0.000001743 0.000000198 45 1 0.000001330 -0.000000229 0.000000482 46 1 -0.000001857 0.000001089 0.000000354 47 1 -0.000001677 0.000002182 0.000000996 48 1 -0.000002300 0.000002102 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004133 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004018 RMS 0.000000662 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 173 174 175 81 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 3.68D-10 DEPred=-1.24D-11 R=-2.98D+01 Trust test=-2.98D+01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00114 0.00235 0.00355 0.00513 Eigenvalues --- 0.00592 0.00742 0.00879 0.00920 0.01083 Eigenvalues --- 0.01406 0.01438 0.01591 0.01634 0.01691 Eigenvalues --- 0.01772 0.01920 0.01989 0.02059 0.02093 Eigenvalues --- 0.02107 0.02159 0.02189 0.02215 0.02286 Eigenvalues --- 0.02426 0.02474 0.02548 0.02621 0.02736 Eigenvalues --- 0.03041 0.03453 0.03631 0.03699 0.04111 Eigenvalues --- 0.04471 0.04690 0.04911 0.05019 0.05241 Eigenvalues --- 0.05360 0.05521 0.05641 0.06560 0.06966 Eigenvalues --- 0.07220 0.07255 0.08273 0.08515 0.09122 Eigenvalues --- 0.10281 0.11179 0.11759 0.12178 0.13247 Eigenvalues --- 0.13458 0.13844 0.13922 0.14558 0.14625 Eigenvalues --- 0.15411 0.15618 0.15748 0.15907 0.16203 Eigenvalues --- 0.16676 0.17288 0.18076 0.18139 0.18766 Eigenvalues --- 0.19596 0.19832 0.20337 0.21130 0.21330 Eigenvalues --- 0.21602 0.21759 0.22175 0.22497 0.22718 Eigenvalues --- 0.23326 0.23720 0.24165 0.24842 0.25146 Eigenvalues --- 0.25297 0.26588 0.28059 0.28470 0.28952 Eigenvalues --- 0.29289 0.30645 0.31953 0.32122 0.33055 Eigenvalues --- 0.33257 0.33552 0.34030 0.34322 0.34396 Eigenvalues --- 0.34700 0.34956 0.35167 0.35416 0.35541 Eigenvalues --- 0.35628 0.35744 0.35838 0.36071 0.36116 Eigenvalues --- 0.36514 0.36661 0.37057 0.37588 0.38752 Eigenvalues --- 0.39289 0.41388 0.41539 0.41939 0.42466 Eigenvalues --- 0.43238 0.43531 0.45239 0.45672 0.46202 Eigenvalues --- 0.47341 0.47555 0.48336 0.48936 0.49715 Eigenvalues --- 0.50229 0.51097 0.51783 0.53316 0.57345 Eigenvalues --- 0.59063 0.61708 1.23293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-2.10441215D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02646 0.44668 0.00963 0.11764 0.39958 Iteration 1 RMS(Cart)= 0.00004989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27524 0.00000 0.00000 0.00000 0.00000 3.27524 R2 3.24649 0.00000 0.00000 0.00001 0.00001 3.24650 R3 2.55972 0.00000 0.00000 0.00000 0.00000 2.55972 R4 2.54167 0.00000 0.00000 0.00000 0.00000 2.54167 R5 2.65426 0.00000 0.00000 0.00000 0.00000 2.65426 R6 1.84124 0.00000 0.00000 0.00000 0.00000 1.84123 R7 2.55561 0.00000 0.00001 0.00000 0.00000 2.55561 R8 2.54000 0.00000 0.00000 0.00000 0.00000 2.54001 R9 2.73585 0.00000 0.00000 0.00000 0.00001 2.73586 R10 2.49456 0.00000 0.00000 0.00000 0.00000 2.49457 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49747 0.00000 0.00000 0.00000 -0.00001 2.49746 R13 2.46230 0.00000 0.00000 0.00000 0.00000 2.46230 R14 2.60716 0.00000 0.00001 0.00000 0.00000 2.60717 R15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 R16 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R17 2.04180 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93578 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R20 2.06038 0.00000 0.00000 0.00000 0.00000 2.06038 R21 2.95520 0.00000 0.00000 0.00000 0.00000 2.95519 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84686 0.00000 0.00000 0.00001 0.00001 2.84686 R25 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 R26 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78672 0.00000 0.00000 0.00000 0.00000 2.78672 R32 2.71253 0.00000 0.00000 0.00001 0.00000 2.71253 R33 2.64612 0.00000 0.00000 0.00000 0.00000 2.64613 R34 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R37 2.64507 0.00000 0.00000 0.00000 0.00000 2.64507 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63382 0.00000 0.00000 0.00000 0.00000 2.63382 R44 2.63596 0.00000 0.00000 0.00000 0.00000 2.63596 R45 2.61783 0.00000 0.00000 0.00000 -0.00001 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00000 0.00000 0.00000 0.00000 2.61715 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 0.00000 0.00000 0.00000 2.61599 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56336 0.00000 0.00000 0.00000 0.00000 1.56336 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11321 0.00000 0.00000 0.00001 0.00001 2.11321 A5 2.25532 0.00000 0.00000 -0.00001 -0.00001 2.25531 A6 1.78844 0.00000 0.00000 0.00000 0.00000 1.78844 A7 1.78573 0.00000 0.00000 0.00000 0.00000 1.78574 A8 1.95760 0.00000 0.00000 0.00000 0.00000 1.95761 A9 2.00886 0.00000 0.00000 0.00000 0.00000 2.00886 A10 2.12279 0.00000 0.00000 0.00000 0.00000 2.12279 A11 2.15151 0.00000 0.00000 0.00000 0.00000 2.15151 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14438 0.00000 0.00000 -0.00001 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95448 0.00000 0.00000 0.00000 0.00001 1.95449 A16 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A17 1.86046 0.00000 0.00000 0.00000 0.00000 1.86046 A18 1.93142 0.00000 0.00000 0.00001 0.00001 1.93142 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A21 1.91345 0.00000 0.00000 0.00000 -0.00001 1.91344 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A24 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A25 1.90813 0.00000 -0.00001 0.00001 0.00000 1.90814 A26 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92661 0.00000 0.00000 0.00000 0.00000 1.92660 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91483 0.00000 -0.00001 -0.00001 -0.00001 1.91481 A31 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A32 1.88996 0.00000 0.00001 0.00001 0.00002 1.88998 A33 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A34 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A35 1.92880 0.00000 -0.00001 0.00000 0.00000 1.92880 A36 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A37 1.89673 0.00000 0.00001 0.00000 0.00000 1.89674 A38 1.89078 0.00000 0.00000 0.00000 0.00000 1.89079 A39 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 A40 2.14655 0.00000 0.00000 0.00000 0.00000 2.14654 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0.00000 0.00001 -3.13841 D50 2.04361 0.00000 0.00000 -0.00001 -0.00001 2.04360 D51 -1.06621 0.00000 0.00001 -0.00001 0.00000 -1.06621 D52 -2.13092 0.00000 0.00000 -0.00001 -0.00001 -2.13093 D53 1.04244 0.00000 0.00001 0.00000 0.00001 1.04245 D54 1.00729 0.00000 -0.00007 0.00003 -0.00004 1.00726 D55 3.10371 0.00000 -0.00006 0.00003 -0.00004 3.10367 D56 -1.08907 0.00000 -0.00007 0.00003 -0.00004 -1.08911 D57 -1.13131 0.00000 -0.00006 0.00003 -0.00002 -1.13133 D58 0.96510 0.00000 -0.00005 0.00003 -0.00002 0.96508 D59 3.05551 0.00000 -0.00006 0.00004 -0.00002 3.05549 D60 3.08526 0.00000 -0.00006 0.00003 -0.00003 3.08523 D61 -1.10151 0.00000 -0.00006 0.00003 -0.00003 -1.10154 D62 0.98890 0.00000 -0.00006 0.00003 -0.00003 0.98887 D63 2.36969 0.00000 -0.00002 0.00003 0.00001 2.36970 D64 -0.78758 0.00000 0.00000 0.00002 0.00002 -0.78756 D65 -1.76448 0.00000 -0.00003 0.00002 -0.00001 -1.76449 D66 1.36143 0.00000 -0.00001 0.00001 0.00000 1.36143 D67 0.30968 0.00000 -0.00003 0.00003 0.00000 0.30967 D68 -2.84760 0.00000 -0.00001 0.00001 0.00000 -2.84760 D69 -0.01464 0.00000 -0.00001 -0.00001 -0.00002 -0.01466 D70 3.13762 0.00000 0.00000 0.00000 0.00001 3.13762 D71 3.10450 0.00000 0.00001 0.00002 0.00003 3.10453 D72 -0.02643 0.00000 0.00003 0.00003 0.00005 -0.02638 D73 2.83194 0.00000 -0.00002 0.00001 -0.00001 2.83193 D74 -0.30741 0.00000 -0.00002 0.00000 -0.00001 -0.30742 D75 -0.32081 0.00000 -0.00003 0.00000 -0.00003 -0.32084 D76 2.82303 0.00000 -0.00003 -0.00001 -0.00004 2.82299 D77 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D78 -0.02737 0.00000 -0.00001 -0.00002 -0.00003 -0.02741 D79 -0.01115 0.00000 0.00000 -0.00001 -0.00001 -0.01115 D80 3.11198 0.00000 -0.00001 -0.00002 -0.00002 3.11196 D81 -3.13633 0.00000 0.00000 0.00002 0.00003 -3.13630 D82 -0.00131 0.00000 0.00001 0.00001 0.00002 -0.00129 D83 0.00747 0.00000 0.00000 0.00002 0.00002 0.00749 D84 -3.14070 0.00000 0.00001 0.00001 0.00001 -3.14069 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13923 0.00000 0.00000 -0.00001 -0.00001 3.13922 D87 -3.11610 0.00000 0.00001 0.00000 0.00001 -3.11609 D88 0.01585 0.00000 0.00000 0.00000 0.00001 0.01586 D89 3.13790 0.00000 0.00000 0.00001 0.00000 3.13790 D90 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D91 0.00593 0.00000 0.00000 0.00000 0.00001 0.00593 D92 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13161 D93 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D94 0.00330 0.00000 0.00000 0.00000 0.00000 0.00329 D95 -0.00396 0.00000 0.00001 0.00000 0.00000 -0.00396 D96 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D97 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D98 -3.13499 0.00000 -0.00001 0.00000 -0.00001 -3.13501 D99 3.13836 0.00000 0.00000 -0.00001 -0.00001 3.13836 D100 0.00338 0.00000 0.00000 0.00000 0.00000 0.00337 D101 -3.10973 0.00000 0.00000 0.00001 0.00001 -3.10972 D102 0.02731 0.00000 0.00001 0.00000 0.00001 0.02732 D103 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D104 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D105 -0.02204 0.00000 0.00001 0.00000 0.00000 -0.02204 D106 3.10883 0.00000 0.00000 -0.00001 -0.00002 3.10881 D107 -3.13281 0.00000 0.00001 0.00000 0.00002 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00195 D109 3.13912 0.00000 -0.00001 -0.00001 -0.00002 3.13910 D110 -0.00048 0.00000 0.00001 0.00000 0.00001 -0.00047 D111 0.00212 0.00000 -0.00001 -0.00001 -0.00002 0.00210 D112 -3.13748 0.00000 0.00000 0.00001 0.00001 -3.13747 D113 -3.14041 0.00000 0.00001 0.00001 0.00002 -3.14038 D114 0.00069 0.00000 0.00001 0.00001 0.00001 0.00070 D115 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14028 0.00000 -0.00001 -0.00001 -0.00001 3.14027 D117 0.00071 0.00000 -0.00001 0.00000 -0.00001 0.00070 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00002 3.14115 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00007 D121 3.13175 0.00000 -0.00001 0.00000 -0.00001 3.13174 D122 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00001 0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.419788D-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) 1.7332 -DE/DX = 0.0 ! ! R2 R(1,17) 1.718 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3545 -DE/DX = 0.0 ! ! R4 R(3,28) 1.345 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4046 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3441 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4478 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3201 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3216 -DE/DX = 0.0 ! ! R13 R(8,16) 1.303 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3797 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1599 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5638 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5355 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.366 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4747 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4354 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4003 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3999 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3997 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3992 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3861 -DE/DX = 0.0 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3938 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3849 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3904 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0832 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3843 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.574 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5941 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5951 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0783 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2197 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4701 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3151 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1627 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0993 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.627 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2724 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5194 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8632 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6158 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.984 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8875 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5963 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6624 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8859 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6917 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6323 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5499 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.127 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.718 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3283 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4415 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3943 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3863 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9965 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7106 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9863 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2877 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1767 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3064 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.512 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7829 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.675 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.334 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7206 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9879 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2861 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3483 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8747 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7647 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1878 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2758 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5337 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0861 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.772 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1418 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6813 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.34 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9704 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.628 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2722 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0975 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8537 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9075 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2384 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6225 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0815 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2957 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6852 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.479 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8348 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2807 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5978 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0979 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9216 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6848 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.393 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5349 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9492 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5159 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1411 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4738 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.3851 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2704 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.365 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3645 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3889 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5554 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0529 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9978 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0125 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0163 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.1963 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4615 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3722 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.5422 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.5411 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.9264 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2882 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8586 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3442 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.906 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5523 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.8859 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6199 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6757 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5845 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.2084 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.496 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.5871 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1497 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4501 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0468 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6392 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2321 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7735 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4905 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6677 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8696 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.6946 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.6452 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.2294 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5138 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.3361 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.0797 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1772 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.6219 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.9624 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.2192 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.7447 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.3978 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.3925 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2228 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.6346 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.5751 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6382 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2192 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.0095 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.639 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8178 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0894 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0895 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.0933 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7278 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7115 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.827 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4013 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8205 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2949 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0667 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7707 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1139 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6579 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.774 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1241 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.0976 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.0043 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7429 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1552 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.84 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7725 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8762 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5113 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2576 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.614 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.383 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7454 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4885 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5703 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6391 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3021 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6967 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0741 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4292 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9482 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4167 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8641 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5388 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9086 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7885 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0201 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.34 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4283 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9949 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1887 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2267 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9569 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0014 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6226 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8146 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1933 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1738 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5651 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.1028 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8417 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2627 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1219 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4961 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1115 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8573 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.027 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1203 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.764 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9306 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0401 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0468 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.924 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0402 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9745 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9303 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.004 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4353 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0401 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5004 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992845 7.928299 6.677986 2 9 0 -2.006144 10.812790 2.835724 3 9 0 2.412797 9.468055 0.000652 4 8 0 1.072945 8.393323 4.472263 5 7 0 1.117132 11.170519 5.083922 6 7 0 2.152940 10.907391 5.912638 7 7 0 2.697905 12.553085 4.460815 8 7 0 -0.511522 7.358198 6.486456 9 7 0 3.790053 4.280691 11.977684 10 6 0 3.071666 11.761018 5.500524 11 6 0 1.462148 12.146979 4.227111 12 6 0 -0.104701 10.396384 5.145730 13 6 0 -0.064376 9.169149 4.194004 14 6 0 -1.365313 8.319927 4.372684 15 6 0 -1.374360 7.104794 3.433968 16 6 0 -1.499572 7.859713 5.800862 17 6 0 -2.209196 7.235884 8.041025 18 6 0 -0.890982 7.007017 7.765565 19 6 0 2.997939 4.743148 11.267745 20 6 0 0.109637 6.428523 8.681399 21 6 0 -0.108266 6.397908 10.064270 22 6 0 0.832988 5.842818 10.916213 23 6 0 2.017510 5.315242 10.389186 24 6 0 2.251109 5.348003 9.010049 25 6 0 1.300372 5.901920 8.167084 26 6 0 0.062934 9.652253 2.751875 27 6 0 1.188418 9.324837 1.997788 28 6 0 1.313922 9.798788 0.702153 29 6 0 0.353917 10.599517 0.106102 30 6 0 -0.774589 10.932280 0.847007 31 6 0 -0.898504 10.457766 2.141542 32 1 0 4.043337 11.818577 5.970393 33 1 0 0.791354 12.526677 3.469948 34 1 0 0.903454 7.945418 5.320787 35 1 0 -2.219720 8.957774 4.136441 36 1 0 -2.757686 7.022341 8.946281 37 1 0 -1.011323 6.825067 10.486080 38 1 0 0.658481 5.824598 11.985776 39 1 0 3.169639 4.939322 8.604711 40 1 0 1.475011 5.923539 7.097901 41 1 0 1.961453 8.704517 2.430865 42 1 0 0.486520 10.952814 -0.909199 43 1 0 -1.557686 11.555682 0.432466 44 1 0 -0.946327 11.045148 4.901526 45 1 0 -0.209497 10.061801 6.178125 46 1 0 -0.495538 6.482357 3.615080 47 1 0 -2.271278 6.503909 3.600340 48 1 0 -1.365516 7.427244 2.390409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904778 0.000000 3 F 8.728036 5.419685 0.000000 4 O 4.648883 4.244157 4.790153 0.000000 5 N 5.472197 3.864869 5.515140 2.844099 0.000000 6 N 5.994985 5.174391 6.090221 3.092184 1.352370 7 N 7.660883 5.272345 5.430631 4.465898 2.190570 8 N 2.553167 5.243657 7.420835 2.763873 4.376461 9 N 9.348772 12.642770 13.124590 8.979295 10.106343 10 C 7.270106 5.812439 5.995030 4.048898 2.083855 11 C 6.606891 3.968005 5.093459 3.781734 1.344112 12 C 4.096416 3.020763 5.802708 2.419227 1.447750 13 C 4.035568 2.883912 4.879542 1.404575 2.488654 14 C 2.848974 2.997878 5.891263 2.441394 3.846331 15 C 3.717703 3.808712 5.631627 2.954262 5.045790 16 C 1.733181 4.215367 7.178846 2.944105 4.280487 17 C 1.717969 6.319069 9.539025 4.984794 5.940561 18 C 2.539570 6.326992 8.790082 4.077338 5.344013 19 C 8.191493 11.531712 12.231702 7.950343 9.115272 20 C 3.986024 7.607249 9.481491 4.743967 6.036838 21 C 4.704233 8.680149 10.819333 6.053716 7.005946 22 C 6.078552 9.902302 11.609807 6.934489 7.904476 23 C 6.760527 10.171903 11.194809 6.736227 7.952407 24 C 6.292495 9.279568 9.908088 5.590487 7.113513 25 C 4.975474 7.967000 8.980280 4.462120 6.107176 26 C 5.265373 2.373807 3.622846 2.358975 2.975720 27 C 6.429427 3.622343 2.346949 2.646522 3.596644 28 C 7.599839 4.074698 1.344996 4.030773 4.595680 29 C 7.843844 3.614721 2.351662 4.944457 5.068258 30 C 6.924224 2.342222 3.608282 4.796057 4.646161 31 C 5.600339 1.354547 4.065421 3.685213 3.637087 32 H 8.071110 6.887233 6.619776 4.774933 3.125458 33 H 6.764374 3.341503 4.901046 4.262457 2.133122 34 H 4.125945 4.781539 5.735886 0.974340 3.240839 35 H 2.849034 2.275645 6.230999 3.357533 4.114431 36 H 2.453818 7.229884 10.617896 6.047327 6.865815 37 H 4.432282 8.684443 11.342583 6.555119 7.252350 38 H 6.777195 10.756660 12.648937 7.951290 8.742129 39 H 7.114946 9.724586 9.752542 5.779565 7.445573 40 H 4.914990 7.361343 7.988366 3.627046 5.631606 41 H 6.571576 4.511158 2.587014 2.248020 3.719241 42 H 8.878010 4.500826 2.596706 5.987907 6.030139 43 H 7.363703 2.555124 4.506593 5.765475 5.379503 44 H 4.130229 2.333396 6.147317 3.360640 2.075295 45 H 3.542417 3.868277 6.737221 2.708956 2.046089 46 H 4.208169 4.652093 5.516965 2.616618 5.170789 47 H 3.467197 4.384220 6.609423 3.938777 5.954795 48 H 4.613305 3.474281 4.914417 3.348659 5.237429 6 7 8 9 10 6 N 0.000000 7 N 2.261214 0.000000 8 N 4.474975 6.433545 0.000000 9 N 9.131159 11.230699 7.624184 0.000000 10 C 1.320066 1.359435 5.761608 9.920936 0.000000 11 C 2.203355 1.321603 5.650880 11.285788 2.088324 12 C 2.438487 3.602093 3.345687 9.962248 3.475257 13 C 3.300254 4.376347 2.955473 9.966910 4.273118 14 C 4.630823 5.868316 2.474250 10.036395 5.727120 15 C 5.748512 6.879072 3.182198 10.375056 6.761525 16 C 4.758326 6.437568 1.302996 8.884967 6.017191 17 C 6.085904 8.072804 2.305155 7.760247 7.403951 18 C 5.283154 7.386498 1.379651 6.861988 6.590411 19 C 8.209085 10.364335 6.481939 1.159881 9.083874 20 C 5.648131 7.875451 2.463312 5.387405 6.879469 21 C 6.533340 8.784049 3.726329 4.831216 7.726752 22 C 7.240713 9.496198 4.871020 3.508731 8.328653 23 C 7.164493 9.380560 5.079466 2.595289 8.158327 24 C 6.364777 8.532782 4.247533 3.509182 7.356415 25 C 5.555550 7.741287 2.868487 4.831931 6.676605 26 C 3.991731 4.275322 4.420383 11.307548 4.588511 27 C 4.331377 4.332048 5.187061 11.480863 4.663771 28 C 5.392782 4.860977 6.538110 12.795241 5.473972 29 C 6.086635 5.317352 7.208609 13.880527 6.151019 30 C 5.850783 5.267336 6.681815 13.746692 6.093907 31 C 4.871820 4.764823 5.351201 12.525513 5.361293 32 H 2.099333 2.151399 6.395940 9.642169 1.080849 33 H 3.231522 2.148825 6.124539 12.221703 3.147903 34 H 3.268759 5.018985 1.925037 8.128773 4.392295 35 H 5.106470 6.100370 3.316498 10.930579 6.141471 36 H 6.957791 8.970620 3.347954 7.718739 8.264966 37 H 6.898862 9.103427 4.065836 5.634886 8.117277 38 H 8.059231 10.298390 5.827809 3.491483 9.117184 39 H 6.625616 8.681233 4.887629 3.492227 7.495407 40 H 5.167516 7.238825 2.525555 5.645409 6.259160 41 H 4.124568 4.412996 4.937205 10.679688 4.471865 42 H 7.022569 6.023964 8.283300 14.882953 6.958500 43 H 6.649911 5.944111 7.440708 14.656598 6.867188 44 H 3.262940 3.968442 4.036664 10.874887 4.124989 45 H 2.523215 4.196265 2.737838 9.113315 3.756663 46 H 5.645718 6.911373 3.002024 9.651257 6.644103 47 H 6.656657 7.875641 3.486576 10.576498 7.732719 48 H 6.074294 6.860919 4.184695 11.331219 6.938515 11 12 13 14 15 11 C 0.000000 12 C 2.522590 0.000000 13 C 3.346467 1.553549 0.000000 14 C 4.760467 2.549199 1.563822 0.000000 15 C 5.839391 3.921317 2.560327 1.535520 0.000000 16 C 5.443264 2.968090 2.521190 1.506491 2.487523 17 C 7.221050 4.774975 4.810128 3.917143 4.683920 18 C 6.669114 4.355408 4.256071 3.668837 4.359581 19 C 10.331791 8.891823 8.888479 8.909162 9.276984 20 C 7.373650 5.318911 5.260991 4.931319 5.495008 21 C 8.342089 6.338758 6.491665 6.137464 6.787016 22 C 9.213163 7.410310 7.553663 7.333919 7.902465 23 C 9.216954 7.603658 7.587300 7.527942 7.942439 24 C 8.350152 6.780040 6.569392 6.589081 6.879172 25 C 7.385819 5.594909 5.321906 5.229733 5.568077 26 C 3.218350 2.512444 1.526216 2.538110 3.003433 27 C 3.606840 3.567899 2.533198 3.629258 3.682259 28 C 4.238077 4.702658 3.806465 4.778925 4.684792 29 C 4.539331 5.064528 4.351076 5.133810 5.125887 30 C 4.231263 4.383487 3.849081 4.427611 4.658512 31 C 3.574313 3.107899 2.562987 3.125102 3.624807 32 H 3.132000 4.461942 5.200801 6.636770 7.616078 33 H 1.080477 2.854700 3.539707 4.812784 5.838530 34 H 4.377372 2.655984 1.924539 2.487259 3.074926 35 H 4.871899 2.749831 2.166450 1.092095 2.154447 36 H 8.144906 5.732947 5.869144 4.953809 5.683836 37 H 8.579948 6.488112 6.780977 6.303453 7.066988 38 H 10.040681 8.262560 8.510009 8.263267 8.882836 39 H 8.604025 7.243299 6.914089 7.064300 7.216216 40 H 6.853671 5.129601 4.619124 4.608353 4.789434 41 H 3.914888 3.808135 2.725531 3.871167 3.833141 42 H 5.362794 6.109118 5.433933 6.185440 6.093704 43 H 4.885525 5.066557 4.698371 5.102200 5.371502 44 H 2.733060 1.090351 2.190388 2.807499 4.226503 45 H 3.308901 1.090306 2.180511 2.762182 4.198952 46 H 6.024538 4.220811 2.782068 2.169593 1.092042 47 H 6.795259 4.715257 3.510891 2.171454 1.092339 48 H 5.800436 4.242316 2.824916 2.174006 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431266 0.000000 18 C 2.226551 1.365997 0.000000 19 C 7.734816 6.613601 5.702111 0.000000 20 C 3.596574 2.537499 1.474667 4.227524 0.000000 21 C 4.716911 3.034738 2.503538 3.719555 1.400268 22 C 5.972898 4.411602 3.775449 2.453540 2.420884 23 C 6.316400 5.202670 4.266710 1.435409 2.792116 24 C 5.538517 4.939375 3.764811 2.453731 2.421040 25 C 4.155917 3.756651 2.486863 3.720025 1.399886 26 C 3.866645 6.243117 5.748419 10.258343 6.749361 27 C 4.882135 7.240732 6.554650 10.497539 7.363630 28 C 6.137800 8.534628 7.908690 11.833306 8.745133 29 C 6.585760 8.991472 8.551211 12.879060 9.539003 30 C 5.874261 8.214336 7.955355 12.693663 9.079833 31 C 4.527890 6.848527 6.598285 11.451057 7.747314 32 H 6.813603 8.023887 7.121886 8.900365 7.202516 33 H 5.697548 7.608583 7.193693 11.236457 8.050555 34 H 2.452009 4.194248 3.174513 7.071613 3.771581 35 H 2.120059 4.267410 4.329151 9.789920 5.699093 36 H 3.489657 1.079783 2.208826 6.611439 2.940123 37 H 4.822877 2.753537 2.729247 4.584710 2.161174 38 H 6.859450 5.077044 4.648563 2.675474 3.403655 39 H 6.179950 5.875697 4.633376 2.675765 3.404000 40 H 3.778786 4.023073 2.686563 4.593499 2.150981 41 H 4.904004 7.143184 6.283065 9.739465 6.904965 42 H 7.650932 10.059272 9.629037 13.897667 10.610882 43 H 6.517917 8.773556 8.655010 13.585567 9.854574 44 H 3.355872 5.095270 4.950988 9.787808 6.059350 45 H 2.579885 3.931284 3.509429 8.029940 4.423679 46 H 2.771793 4.805560 4.202162 8.590257 5.102619 47 H 2.697413 4.501036 4.416722 9.468581 5.611737 48 H 3.440377 5.716457 5.412401 10.249449 6.538354 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407626 1.399709 0.000000 24 C 2.789325 2.426802 1.399165 0.000000 25 C 2.414452 2.789202 2.407533 1.386115 0.000000 26 C 8.005697 9.042190 8.997697 7.904392 6.702294 27 C 8.678503 9.580662 9.337012 8.131194 7.056139 28 C 10.061701 10.963941 10.697468 9.471480 8.420864 29 C 10.818144 11.820076 11.680451 10.509900 9.377773 30 C 10.293806 11.396307 11.419287 10.342835 9.121047 31 C 8.937367 10.064326 10.147528 9.121739 7.867525 32 H 7.961111 8.395068 8.119303 7.370205 6.881579 33 H 9.047442 10.006126 10.068968 9.184604 8.136927 34 H 5.091070 5.977849 5.817870 4.708863 3.526306 35 H 6.793402 8.061470 8.385642 7.534641 6.162417 36 H 2.942659 4.262024 5.272443 5.281619 4.281394 37 H 1.084389 2.133380 3.385674 3.873480 3.402040 38 H 2.146806 1.083859 2.157661 3.408601 3.873037 39 H 3.873299 3.408707 2.157097 1.083982 2.147620 40 H 3.395753 3.872753 3.390706 2.142400 1.083568 41 H 8.238510 9.025734 8.650156 7.391599 6.418394 42 H 11.896132 12.886911 12.719263 11.529057 10.418868 43 H 11.021574 12.176251 12.282565 11.252428 9.997892 44 H 6.996650 8.149028 8.469390 7.717578 6.493406 45 H 5.341954 6.429313 6.724761 6.024472 4.851832 46 H 6.461359 7.448525 7.318885 6.159262 4.927772 47 H 6.817056 7.974679 8.117578 7.145142 5.828742 48 H 7.844001 8.946126 8.937889 7.824503 6.542442 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405785 1.385298 0.000000 29 C 2.825260 2.428926 1.384938 0.000000 30 C 2.443038 2.785958 2.380686 1.390394 0.000000 31 C 1.394890 2.378957 2.720463 2.394090 1.384319 32 H 5.558366 5.490983 6.267663 7.034760 7.088513 33 H 3.050989 3.546363 3.921114 3.901378 3.445881 34 H 3.196728 3.609200 4.993520 5.877004 5.634880 35 H 2.758592 4.040294 4.998826 5.055943 4.099689 36 H 7.296781 8.315935 9.604806 10.031303 9.209698 37 H 8.304513 9.118048 10.486897 11.128984 10.480313 38 H 10.013519 10.596811 11.980982 12.807001 12.337515 39 H 8.131361 8.173702 9.460894 10.592094 10.566667 40 H 5.897899 6.136946 7.479913 8.485687 8.319967 41 H 2.146072 1.081636 2.145966 3.402899 3.867487 42 H 3.908241 3.404930 2.147749 1.083161 2.162193 43 H 3.410148 3.868849 3.377209 2.162172 1.083382 44 H 2.753137 3.993532 4.929186 4.988518 4.059724 45 H 3.461378 4.469060 5.690013 6.121768 5.431195 46 H 3.332454 3.678455 4.770535 5.475902 5.248038 47 H 4.010051 4.742921 5.666513 5.989603 5.425070 48 H 2.668668 3.205867 3.956490 4.270576 3.875120 31 32 33 34 35 31 C 0.000000 32 H 6.397945 0.000000 33 H 2.983399 4.162815 0.000000 34 H 4.434697 5.028143 4.942277 0.000000 35 H 2.824041 7.125550 4.716762 3.490237 0.000000 36 H 7.846221 8.838197 8.537191 5.234522 5.212473 37 H 9.101678 8.418798 9.218683 5.621548 6.806363 38 H 10.990878 9.141656 10.837659 6.998569 8.928209 39 H 9.422079 7.418028 9.465199 4.995635 8.072087 40 H 7.124484 6.528327 7.565108 2.751873 5.623866 41 H 3.367037 5.153627 4.130100 3.169738 4.522757 42 H 3.386796 7.792900 4.663357 6.930440 6.063200 43 H 2.135623 7.880940 3.960697 6.556440 4.572401 44 H 2.822200 5.161145 2.695159 3.633978 2.562033 45 H 4.114064 4.606085 3.796254 2.540229 3.070562 46 H 4.258823 7.390814 6.181501 2.647104 3.061423 47 H 4.432334 8.587038 6.757991 3.888034 2.512273 48 H 3.076378 7.832993 5.641073 3.742171 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726872 2.457290 0.000000 39 H 6.291965 4.957421 4.303630 0.000000 40 H 4.747589 4.298182 4.956595 2.472028 0.000000 41 H 8.218919 8.789551 10.064193 7.331629 5.454510 42 H 11.095224 12.212052 13.878349 11.570467 9.507070 43 H 9.719889 11.124405 13.085707 11.528635 9.238307 44 H 5.985319 7.000039 8.945175 8.242322 6.076004 45 H 4.836763 5.447737 7.241277 6.598990 4.561663 46 H 5.816408 6.898849 8.475433 6.380509 4.040468 47 H 5.393000 7.007428 8.908451 7.556139 5.157949 48 H 6.714280 8.125759 9.936605 8.085477 5.700018 41 42 43 44 45 41 H 0.000000 42 H 4.287925 0.000000 43 H 4.950463 2.518391 0.000000 44 H 4.476371 5.985491 4.539483 0.000000 45 H 4.538414 7.176943 6.087849 1.771890 0.000000 46 H 3.518119 6.435723 6.082419 4.762059 4.411738 47 H 4.911858 6.908990 6.005419 4.906264 4.853299 48 H 3.563956 5.171759 4.573234 4.423873 4.756476 46 47 48 46 H 0.000000 47 H 1.775932 0.000000 48 H 1.774681 1.771126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318845 0.0729692 0.0655491 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09515 -24.85310 -24.84143 -19.27525 -14.54695 Alpha occ. eigenvalues -- -14.48071 -14.47648 -14.46568 -14.44883 -10.39717 Alpha occ. eigenvalues -- -10.39314 -10.38818 -10.38790 -10.36904 -10.35784 Alpha occ. eigenvalues -- -10.35616 -10.35458 -10.35110 -10.34793 -10.34605 Alpha occ. eigenvalues -- -10.34051 -10.33357 -10.33327 -10.33177 -10.33130 Alpha occ. eigenvalues -- -10.32395 -10.32365 -10.32139 -10.32136 -10.31804 Alpha occ. eigenvalues -- -10.29653 -8.11478 -6.06386 -6.06011 -6.05712 Alpha occ. eigenvalues -- -1.33912 -1.33052 -1.19005 -1.14369 -1.09155 Alpha occ. eigenvalues -- -1.02047 -1.01103 -0.98659 -0.98465 -0.94997 Alpha occ. eigenvalues -- -0.93080 -0.91799 -0.90456 -0.88082 -0.87059 Alpha occ. eigenvalues -- -0.85974 -0.84324 -0.83416 -0.77457 -0.76018 Alpha occ. eigenvalues -- -0.74458 -0.73135 -0.72632 -0.72331 -0.70257 Alpha occ. eigenvalues -- -0.69101 -0.68771 -0.65808 -0.65655 -0.63873 Alpha occ. eigenvalues -- -0.63209 -0.62903 -0.61584 -0.60939 -0.59432 Alpha occ. eigenvalues -- -0.58192 -0.57397 -0.57057 -0.56279 -0.55767 Alpha occ. eigenvalues -- -0.55251 -0.55088 -0.53967 -0.53390 -0.53244 Alpha occ. eigenvalues -- -0.52576 -0.52316 -0.52089 -0.51336 -0.51274 Alpha occ. eigenvalues -- -0.50520 -0.49777 -0.49392 -0.48777 -0.47261 Alpha occ. eigenvalues -- -0.47142 -0.46736 -0.46464 -0.45772 -0.45389 Alpha occ. eigenvalues -- -0.44782 -0.44693 -0.44248 -0.43203 -0.42698 Alpha occ. eigenvalues -- -0.42333 -0.42045 -0.38586 -0.38298 -0.37319 Alpha occ. eigenvalues -- -0.37024 -0.36940 -0.36671 -0.35149 -0.34513 Alpha occ. eigenvalues -- -0.34174 -0.32143 -0.30791 Alpha virt. eigenvalues -- -0.00292 0.03263 0.04430 0.05071 0.06496 Alpha virt. eigenvalues -- 0.07889 0.08353 0.10384 0.10529 0.12660 Alpha virt. eigenvalues -- 0.15392 0.16258 0.17448 0.17638 0.18101 Alpha virt. eigenvalues -- 0.19313 0.20157 0.20780 0.20880 0.21753 Alpha virt. eigenvalues -- 0.22478 0.22772 0.23205 0.23555 0.24530 Alpha virt. eigenvalues -- 0.24649 0.24843 0.25448 0.25653 0.25796 Alpha virt. eigenvalues -- 0.26267 0.26992 0.27339 0.27987 0.28882 Alpha virt. eigenvalues -- 0.29921 0.30368 0.30779 0.31370 0.32133 Alpha virt. eigenvalues -- 0.32542 0.33523 0.33992 0.34585 0.35617 Alpha virt. eigenvalues -- 0.36226 0.37330 0.37906 0.38142 0.39226 Alpha virt. eigenvalues -- 0.40254 0.40511 0.41626 0.42502 0.43984 Alpha virt. eigenvalues -- 0.44645 0.46406 0.46965 0.47463 0.48148 Alpha virt. eigenvalues -- 0.50929 0.51254 0.52535 0.53964 0.55390 Alpha virt. eigenvalues -- 0.56628 0.57055 0.57626 0.58310 0.58997 Alpha virt. eigenvalues -- 0.59500 0.60523 0.60727 0.60815 0.61811 Alpha virt. eigenvalues -- 0.61937 0.62673 0.62770 0.63690 0.64081 Alpha virt. eigenvalues -- 0.64397 0.64950 0.65315 0.65917 0.66290 Alpha virt. eigenvalues -- 0.66395 0.66605 0.66949 0.67435 0.67614 Alpha virt. eigenvalues -- 0.67993 0.68615 0.68814 0.69692 0.70149 Alpha virt. eigenvalues -- 0.71282 0.71436 0.72698 0.72970 0.73241 Alpha virt. eigenvalues -- 0.73585 0.74322 0.74687 0.75430 0.76583 Alpha virt. eigenvalues -- 0.78008 0.78126 0.78443 0.79444 0.80247 Alpha virt. eigenvalues -- 0.80602 0.81570 0.82105 0.83114 0.84633 Alpha virt. eigenvalues -- 0.84820 0.85647 0.86152 0.86409 0.86738 Alpha virt. eigenvalues -- 0.87185 0.87464 0.87896 0.88394 0.89230 Alpha virt. eigenvalues -- 0.89891 0.90156 0.90452 0.90887 0.91664 Alpha virt. eigenvalues -- 0.91999 0.92391 0.92987 0.93442 0.94255 Alpha virt. eigenvalues -- 0.94669 0.94890 0.95764 0.96259 0.96556 Alpha virt. eigenvalues -- 0.97124 0.97530 0.98223 0.98765 0.99765 Alpha virt. eigenvalues -- 1.00273 1.00595 1.01666 1.02415 1.02595 Alpha virt. eigenvalues -- 1.03827 1.04360 1.04452 1.06056 1.07078 Alpha virt. eigenvalues -- 1.08231 1.08800 1.09693 1.10096 1.10481 Alpha virt. eigenvalues -- 1.12031 1.13489 1.14566 1.16967 1.18044 Alpha virt. eigenvalues -- 1.18394 1.18759 1.19461 1.19843 1.21153 Alpha virt. eigenvalues -- 1.21781 1.23266 1.24623 1.25309 1.26104 Alpha virt. eigenvalues -- 1.26971 1.27956 1.28615 1.28886 1.29959 Alpha virt. eigenvalues -- 1.30646 1.31608 1.32949 1.34585 1.35351 Alpha virt. eigenvalues -- 1.36264 1.36803 1.37340 1.38982 1.39091 Alpha virt. eigenvalues -- 1.41019 1.41591 1.42707 1.43417 1.43759 Alpha virt. eigenvalues -- 1.44546 1.45080 1.45386 1.45875 1.45997 Alpha virt. eigenvalues -- 1.46416 1.47353 1.48674 1.48904 1.50220 Alpha virt. eigenvalues -- 1.51144 1.51507 1.52182 1.53517 1.55090 Alpha virt. eigenvalues -- 1.55215 1.56497 1.57485 1.58496 1.58815 Alpha virt. eigenvalues -- 1.59373 1.59888 1.60530 1.61914 1.62521 Alpha virt. eigenvalues -- 1.63625 1.65086 1.67873 1.68625 1.71071 Alpha virt. eigenvalues -- 1.71938 1.74588 1.74832 1.76494 1.77773 Alpha virt. eigenvalues -- 1.78569 1.81701 1.83276 1.83624 1.84294 Alpha virt. eigenvalues -- 1.84809 1.85414 1.86108 1.87364 1.88170 Alpha virt. eigenvalues -- 1.88428 1.89043 1.90072 1.90419 1.91434 Alpha virt. eigenvalues -- 1.91645 1.92559 1.93486 1.94264 1.95302 Alpha virt. eigenvalues -- 1.95492 1.96477 1.96988 1.98149 1.98906 Alpha virt. eigenvalues -- 1.99889 2.00609 2.00987 2.01653 2.01883 Alpha virt. eigenvalues -- 2.02321 2.02652 2.03123 2.03861 2.04623 Alpha virt. eigenvalues -- 2.04856 2.05333 2.05591 2.06351 2.07051 Alpha virt. eigenvalues -- 2.08696 2.09190 2.10380 2.11394 2.13394 Alpha virt. eigenvalues -- 2.13678 2.14566 2.14987 2.15693 2.16377 Alpha virt. eigenvalues -- 2.17790 2.18186 2.18700 2.19467 2.19716 Alpha virt. eigenvalues -- 2.20330 2.22060 2.23025 2.23712 2.24751 Alpha virt. eigenvalues -- 2.25339 2.26676 2.29463 2.31007 2.31183 Alpha virt. eigenvalues -- 2.31591 2.32624 2.33297 2.34930 2.35049 Alpha virt. eigenvalues -- 2.36130 2.36391 2.37127 2.37683 2.38335 Alpha virt. eigenvalues -- 2.38886 2.40365 2.40855 2.41274 2.41984 Alpha virt. eigenvalues -- 2.43417 2.43940 2.44339 2.45039 2.45743 Alpha virt. eigenvalues -- 2.47632 2.48192 2.48831 2.48898 2.49898 Alpha virt. eigenvalues -- 2.50022 2.52208 2.53012 2.53408 2.54271 Alpha virt. eigenvalues -- 2.55970 2.57213 2.57464 2.58065 2.58687 Alpha virt. eigenvalues -- 2.59427 2.59987 2.60764 2.61576 2.62585 Alpha virt. eigenvalues -- 2.64172 2.65481 2.66081 2.66422 2.67308 Alpha virt. eigenvalues -- 2.67566 2.68325 2.69842 2.70671 2.71496 Alpha virt. eigenvalues -- 2.71954 2.72926 2.73560 2.74198 2.74456 Alpha virt. eigenvalues -- 2.75361 2.77073 2.77288 2.78940 2.79434 Alpha virt. eigenvalues -- 2.80495 2.81621 2.83222 2.83607 2.84205 Alpha virt. eigenvalues -- 2.86007 2.86349 2.88372 2.89913 2.90472 Alpha virt. eigenvalues -- 2.91659 2.91814 2.93195 2.94770 2.96917 Alpha virt. eigenvalues -- 2.98382 2.99711 3.00410 3.02062 3.03011 Alpha virt. eigenvalues -- 3.04516 3.05737 3.10950 3.12565 3.13923 Alpha virt. eigenvalues -- 3.14576 3.15187 3.16577 3.17507 3.21665 Alpha virt. eigenvalues -- 3.23448 3.25902 3.26588 3.27759 3.30214 Alpha virt. eigenvalues -- 3.32082 3.34020 3.34765 3.38472 3.42054 Alpha virt. eigenvalues -- 3.44916 3.45433 3.47301 3.48391 3.54880 Alpha virt. eigenvalues -- 3.55938 3.56789 3.57329 3.58273 3.60290 Alpha virt. eigenvalues -- 3.61438 3.66222 3.67939 3.85874 3.88178 Alpha virt. eigenvalues -- 3.92601 4.04136 4.11844 4.14273 4.15066 Alpha virt. eigenvalues -- 4.18573 4.20157 4.21604 4.23968 4.24466 Alpha virt. eigenvalues -- 4.27092 4.31097 4.34367 4.35040 4.39274 Alpha virt. eigenvalues -- 4.42449 4.47574 4.49215 4.51208 4.52698 Alpha virt. eigenvalues -- 4.54454 4.55851 4.61272 4.72312 4.73147 Alpha virt. eigenvalues -- 4.77296 4.84134 4.94951 4.99618 5.39365 Alpha virt. eigenvalues -- 5.86698 Condensed to atoms (all electrons): 1 2 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0.000000 40 H 0.000000 0.000000 0.000000 0.001202 0.000000 -0.000004 41 H 0.004107 0.000000 0.000002 -0.000236 -0.000021 0.000000 42 H 0.002937 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.027637 0.000000 0.000020 0.000000 0.000003 0.000000 44 H 0.000481 0.000004 0.000635 0.000057 0.000723 0.000000 45 H 0.000102 -0.000013 -0.000077 0.002335 0.000125 -0.000002 46 H 0.000051 0.000000 0.000000 0.000082 0.004462 0.000000 47 H 0.000065 0.000000 0.000000 -0.000047 -0.003059 0.000000 48 H 0.001165 0.000000 0.000000 -0.000025 -0.003246 0.000000 37 38 39 40 41 42 1 S -0.000030 0.000000 0.000000 0.000028 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.000016 3 F 0.000000 0.000000 0.000000 0.000000 -0.000842 -0.001060 4 O 0.000000 0.000000 0.000000 0.000095 0.015412 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000050 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000019 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 8 N 0.000035 0.000001 -0.000001 0.008934 0.000003 0.000000 9 N 0.000000 0.000511 0.000507 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000046 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000044 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000427 0.000000 13 C 0.000000 0.000000 0.000000 -0.000024 -0.012225 0.000005 14 C 0.000000 0.000000 0.000000 -0.000005 0.000397 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000049 0.000000 16 C -0.000004 0.000000 0.000000 -0.000108 -0.000008 0.000000 17 C 0.004243 0.000002 0.000001 0.000332 0.000000 0.000000 18 C -0.008298 -0.000146 -0.000139 -0.009553 0.000000 0.000000 19 C -0.000181 -0.004121 -0.004191 -0.000173 0.000000 0.000000 20 C -0.034432 0.002294 0.002357 -0.036418 0.000000 0.000000 21 C 0.377458 -0.025019 0.000423 0.003967 0.000000 0.000000 22 C -0.028497 0.381750 0.003378 0.000446 0.000000 0.000000 23 C 0.003007 -0.037775 -0.038248 0.003137 0.000000 0.000000 24 C 0.000474 0.003340 0.382432 -0.031371 0.000000 0.000000 25 C 0.003912 0.000465 -0.025420 0.380822 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029427 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372221 0.004829 28 C 0.000000 0.000000 0.000000 0.000000 -0.032040 -0.029760 29 C 0.000000 0.000000 0.000000 0.000000 0.005072 0.375904 30 C 0.000000 0.000000 0.000000 0.000000 -0.000225 -0.027885 31 C 0.000000 0.000000 0.000000 0.000000 0.004107 0.002937 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001202 -0.000236 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001608 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.522981 -0.003642 0.000013 -0.000117 0.000000 0.000000 38 H -0.003642 0.505219 -0.000113 0.000012 0.000000 0.000000 39 H 0.000013 -0.000113 0.506224 -0.003629 0.000000 0.000000 40 H -0.000117 0.000012 -0.003629 0.517037 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.502151 -0.000104 42 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.504999 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004201 44 H 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 0.000000 0.000000 0.000059 0.000043 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000134 -0.000943 0.000112 0.002380 -0.000206 2 F -0.000105 0.013120 0.000128 -0.000005 -0.000002 0.000061 3 F -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003145 -0.002155 0.010832 0.000156 0.000012 5 N 0.000000 -0.032829 -0.032663 -0.000001 0.000001 0.000000 6 N 0.000000 0.002683 0.004527 0.000000 0.000000 0.000000 7 N 0.000000 0.000103 -0.000201 0.000000 0.000000 0.000000 8 N 0.000000 0.000188 0.002750 0.003955 -0.000218 0.000094 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000208 0.000033 0.000000 0.000000 0.000000 11 C -0.000004 -0.000864 0.003791 0.000000 0.000000 0.000001 12 C 0.000005 0.374840 0.382906 0.000382 -0.000063 0.000039 13 C -0.000109 -0.031430 -0.032911 -0.006390 0.004406 -0.008617 14 C 0.000000 0.000915 -0.008793 -0.034637 -0.030639 -0.029831 15 C 0.000001 -0.000103 0.000016 0.389330 0.388854 0.387005 16 C 0.000000 0.000344 0.005015 -0.007984 -0.003344 0.005376 17 C 0.000000 0.000000 -0.000069 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000664 0.000035 -0.000023 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000034 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.004777 -0.008292 0.005153 -0.001806 0.000034 0.007816 27 C 0.000226 -0.000140 -0.000077 0.000453 0.000016 0.000073 28 C 0.002434 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.025840 -0.000012 0.000000 0.000000 0.000000 -0.000016 30 C 0.371316 0.000222 0.000000 0.000004 0.000000 -0.000056 31 C -0.027637 0.000481 0.000102 0.000051 0.000065 0.001165 32 H 0.000000 0.000004 -0.000013 0.000000 0.000000 0.000000 33 H 0.000020 0.000635 -0.000077 0.000000 0.000000 0.000000 34 H 0.000000 0.000057 0.002335 0.000082 -0.000047 -0.000025 35 H 0.000003 0.000723 0.000125 0.004462 -0.003059 -0.003246 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004201 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.501998 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.519618 -0.019198 -0.000012 -0.000001 -0.000006 45 H 0.000000 -0.019198 0.515736 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.547457 -0.025807 -0.024840 47 H 0.000000 -0.000001 -0.000002 -0.025807 0.548192 -0.025114 48 H -0.000001 -0.000006 -0.000002 -0.024840 -0.025114 0.546864 Mulliken charges: 1 1 S 0.316531 2 F -0.304467 3 F -0.310651 4 O -0.603630 5 N -0.274695 6 N -0.295249 7 N -0.522261 8 N -0.523801 9 N -0.518275 10 C 0.178574 11 C 0.264578 12 C -0.100226 13 C 0.263258 14 C -0.159154 15 C -0.356074 16 C 0.075197 17 C -0.387323 18 C 0.261506 19 C 0.269410 20 C 0.072949 21 C -0.157720 22 C -0.119592 23 C 0.043600 24 C -0.116707 25 C -0.148222 26 C -0.036400 27 C -0.191085 28 C 0.360457 29 C -0.188106 30 C -0.182004 31 C 0.325950 32 H 0.164812 33 H 0.187490 34 H 0.352250 35 H 0.160839 36 H 0.209119 37 H 0.161471 38 H 0.177222 39 H 0.176406 40 H 0.165330 41 H 0.175314 42 H 0.174367 43 H 0.177122 44 H 0.175908 45 H 0.173886 46 H 0.144255 47 H 0.144302 48 H 0.143541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316531 2 F -0.304467 3 F -0.310651 4 O -0.251381 5 N -0.274695 6 N -0.295249 7 N -0.522261 8 N -0.523801 9 N -0.518275 10 C 0.343386 11 C 0.452067 12 C 0.249567 13 C 0.263258 14 C 0.001685 15 C 0.076024 16 C 0.075197 17 C -0.178204 18 C 0.261506 19 C 0.269410 20 C 0.072949 21 C 0.003751 22 C 0.057630 23 C 0.043600 24 C 0.059699 25 C 0.017108 26 C -0.036400 27 C -0.015771 28 C 0.360457 29 C -0.013739 30 C -0.004883 31 C 0.325950 Electronic spatial extent (au): = 99851.8132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4646 Y= 0.6139 Z= -2.8381 Tot= 11.8266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9640 YY= -193.2721 ZZ= -226.0216 XY= -94.1759 XZ= -86.2930 YZ= -5.5588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1219 YY= 12.8138 ZZ= -19.9357 XY= -94.1759 XZ= -86.2930 YZ= -5.5588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.6715 YYY= -5024.4344 ZZZ= -3805.8030 XYY= -973.9093 XXY= -1659.2119 XXZ= -1198.7291 XZZ= -959.9904 YZZ= -1518.5966 YYZ= -1179.0244 XYZ= -543.0175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4080.5131 YYYY= -92059.3225 ZZZZ= -57453.3853 XXXY= -2157.6678 XXXZ= -2754.4760 YYYX= -11362.0941 YYYZ= -26705.5981 ZZZX= -11951.6395 ZZZY= -23377.9199 XXYY= -15924.6527 XXZZ= -10755.4027 YYZZ= -21213.6656 XXYZ= -8347.4387 YYXZ= -4796.6651 ZZXY= -5234.7917 N-N= 3.126421235453D+03 E-N=-1.045344819693D+04 KE= 1.781641730417D+03 A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Wed Jan 3 11:13:44 2024. Job cpu time: 5 days 6 hours 30 minutes 16.7 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1